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 1dqj_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLQESGPS LVKPSQTLSL TcSVTGDSVT SDYWSWIRKF PGNKLEYMGY DATA SEQUENCE ISYSGSTYYH PSLKSRISIT RDTSKNQYYL QLNSVTTEDT ATYYcASWGG DATA SEQUENCE DVWGAGTTVT VSSAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLXTWXXXXN SGSLSSGXVH TFPAVLQSXX DLYTLSSSVT VTSSXTWPXS DATA SEQUENCE QSITXcNVAH PASSTKVDKK I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.633 176.600 0.056 0.000 1.382 1 E CA 0.000 56.426 56.400 0.043 0.000 0.976 1 E CB 0.000 29.724 29.700 0.039 0.000 0.812 2 V N 3.259 123.218 119.914 0.075 0.000 2.614 2 V HA 0.345 4.465 4.120 0.000 0.000 0.291 2 V C -0.827 175.323 176.094 0.094 0.000 1.049 2 V CA 0.654 63.015 62.300 0.101 0.000 1.038 2 V CB 1.142 33.062 31.823 0.162 0.000 0.980 2 V HN 0.706 nan 8.190 nan 0.000 0.481 3 Q N 5.008 124.850 119.800 0.070 0.000 2.359 3 Q HA 0.573 4.913 4.340 0.000 0.000 0.274 3 Q C -1.819 174.191 176.000 0.017 0.000 1.074 3 Q CA -0.828 55.008 55.803 0.054 0.000 0.810 3 Q CB 2.433 31.194 28.738 0.038 0.000 1.342 3 Q HN 0.602 nan 8.270 nan 0.000 0.427 4 L N 1.874 123.111 121.223 0.023 0.000 2.342 4 L HA 0.550 4.890 4.340 0.000 0.000 0.271 4 L C -0.926 175.930 176.870 -0.024 0.000 1.008 4 L CA -0.406 54.410 54.840 -0.039 0.000 0.818 4 L CB 1.884 43.927 42.059 -0.026 0.000 1.296 4 L HN 0.554 nan 8.230 nan 0.000 0.427 5 Q N 1.200 120.956 119.800 -0.074 0.000 2.263 5 Q HA 0.497 4.837 4.340 0.000 0.000 0.262 5 Q C -1.531 174.438 176.000 -0.051 0.000 0.984 5 Q CA -0.477 55.306 55.803 -0.033 0.000 0.813 5 Q CB 1.642 30.366 28.738 -0.023 0.000 1.299 5 Q HN 0.547 nan 8.270 nan 0.000 0.428 6 E N 1.034 121.238 120.200 0.007 0.000 2.319 6 E HA 0.790 5.140 4.350 0.000 0.000 0.268 6 E C -0.854 175.772 176.600 0.044 0.000 1.050 6 E CA -0.258 56.177 56.400 0.058 0.000 0.878 6 E CB 1.488 31.278 29.700 0.151 0.000 1.066 6 E HN 0.610 nan 8.360 nan 0.000 0.406 7 S N -0.110 115.621 115.700 0.051 0.000 2.552 7 S HA 0.871 5.341 4.470 0.000 0.000 0.272 7 S C -0.265 174.342 174.600 0.012 0.000 1.150 7 S CA -0.444 57.770 58.200 0.022 0.000 0.849 7 S CB 1.654 64.863 63.200 0.015 0.000 1.113 7 S HN 0.994 nan 8.310 nan 0.000 0.458 8 G N 0.675 109.468 108.800 -0.012 0.000 2.368 8 G HA2 0.439 4.399 3.960 0.000 0.000 0.302 8 G HA3 0.439 4.399 3.960 0.000 0.000 0.302 8 G C -3.486 171.385 174.900 -0.049 0.000 1.329 8 G CA -0.777 44.303 45.100 -0.034 0.000 0.935 8 G HN 0.781 nan 8.290 nan 0.000 0.590 9 P HA 0.191 nan 4.420 nan 0.000 0.261 9 P C 1.022 178.288 177.300 -0.057 0.000 1.173 9 P CA 0.649 63.719 63.100 -0.050 0.000 0.760 9 P CB 0.901 32.570 31.700 -0.052 0.000 0.783 10 S N 2.217 117.896 115.700 -0.035 0.000 2.524 10 S HA 0.120 4.590 4.470 0.000 0.000 0.216 10 S C 0.355 174.955 174.600 -0.001 0.000 0.987 10 S CA -0.061 58.123 58.200 -0.028 0.000 0.909 10 S CB -0.157 63.026 63.200 -0.028 0.000 0.781 10 S HN 0.335 nan 8.310 nan 0.000 0.521 11 L N 1.663 122.893 121.223 0.012 0.000 2.409 11 L HA 0.730 5.070 4.340 0.000 0.000 0.272 11 L C -1.425 175.469 176.870 0.041 0.000 0.980 11 L CA -0.700 54.177 54.840 0.063 0.000 0.826 11 L CB 2.134 44.261 42.059 0.114 0.000 1.268 11 L HN 0.020 nan 8.230 nan 0.000 0.407 12 V N 4.511 124.450 119.914 0.041 0.000 2.656 12 V HA 0.527 4.647 4.120 0.000 0.000 0.307 12 V C -0.233 175.879 176.094 0.029 0.000 1.051 12 V CA -0.938 61.369 62.300 0.012 0.000 0.893 12 V CB 2.042 33.850 31.823 -0.026 0.000 0.999 12 V HN 0.679 nan 8.190 nan 0.000 0.426 13 K N 4.033 124.441 120.400 0.012 0.000 2.144 13 K HA 0.429 4.749 4.320 0.000 0.000 0.270 13 K C -2.620 173.978 176.600 -0.004 0.000 1.005 13 K CA -1.620 54.670 56.287 0.004 0.000 0.932 13 K CB 0.772 33.268 32.500 -0.006 0.000 1.021 13 K HN 0.361 nan 8.250 nan 0.000 0.462 14 P HA -0.175 nan 4.420 nan 0.000 0.264 14 P C 0.234 177.527 177.300 -0.013 0.000 1.179 14 P CA 0.914 64.008 63.100 -0.009 0.000 0.763 14 P CB 0.562 32.252 31.700 -0.017 0.000 0.806 15 S N -0.313 115.380 115.700 -0.012 0.000 2.361 15 S HA -0.214 4.256 4.470 0.000 0.000 0.247 15 S C 0.603 175.191 174.600 -0.020 0.000 1.218 15 S CA 0.844 59.035 58.200 -0.015 0.000 1.502 15 S CB -1.741 61.450 63.200 -0.016 0.000 1.893 15 S HN 0.478 nan 8.310 nan 0.000 0.610 16 Q N 1.745 121.532 119.800 -0.021 0.000 2.272 16 Q HA 0.608 4.948 4.340 0.000 0.000 0.192 16 Q C 0.091 176.067 176.000 -0.039 0.000 1.059 16 Q CA 0.345 56.131 55.803 -0.029 0.000 1.084 16 Q CB 0.301 29.023 28.738 -0.026 0.000 1.139 16 Q HN 0.547 nan 8.270 nan 0.000 0.593 17 T N 1.266 115.789 114.554 -0.051 0.000 2.795 17 T HA 0.486 4.836 4.350 0.000 0.000 0.282 17 T C -0.252 174.392 174.700 -0.094 0.000 0.980 17 T CA -0.547 61.510 62.100 -0.070 0.000 1.012 17 T CB 0.501 69.326 68.868 -0.072 0.000 0.936 17 T HN 0.336 nan 8.240 nan 0.000 0.457 18 L N 2.982 124.130 121.223 -0.126 0.000 2.275 18 L HA 0.614 4.954 4.340 0.000 0.000 0.288 18 L C -0.547 176.187 176.870 -0.227 0.000 1.046 18 L CA -0.112 54.615 54.840 -0.188 0.000 0.805 18 L CB 0.744 42.656 42.059 -0.244 0.000 1.193 18 L HN 0.565 nan 8.230 nan 0.000 0.426 19 S N 6.286 121.857 115.700 -0.216 0.000 2.561 19 S HA 0.681 5.151 4.470 0.000 0.000 0.303 19 S C -0.704 173.766 174.600 -0.217 0.000 1.110 19 S CA -0.567 57.510 58.200 -0.205 0.000 1.034 19 S CB 1.633 64.753 63.200 -0.133 0.000 1.010 19 S HN 0.530 nan 8.310 nan 0.000 0.482 20 L N 1.969 123.031 121.223 -0.269 0.000 2.371 20 L HA 0.662 5.002 4.340 0.000 0.000 0.262 20 L C -0.412 176.473 176.870 0.026 0.000 1.006 20 L CA -0.617 54.099 54.840 -0.206 0.000 0.818 20 L CB 2.599 44.395 42.059 -0.439 0.000 1.354 20 L HN 0.510 nan 8.230 nan 0.000 0.415 21 T N 0.363 115.011 114.554 0.157 0.000 2.856 21 T HA 0.316 4.666 4.350 0.000 0.000 0.283 21 T C -1.143 173.592 174.700 0.057 0.000 1.008 21 T CA -0.338 61.876 62.100 0.189 0.000 0.997 21 T CB 1.671 70.659 68.868 0.200 0.000 0.992 21 T HN 0.579 nan 8.240 nan 0.000 0.454 22 c N 3.389 121.825 118.600 -0.274 0.000 2.322 22 c HA 0.656 5.226 4.570 0.000 0.000 0.324 22 c C 0.163 173.956 174.090 -0.495 0.000 1.249 22 c CA -0.472 55.534 56.329 -0.539 0.000 1.453 22 c CB -0.700 40.990 42.510 -1.366 0.000 2.145 22 c HN 0.888 nan 8.230 nan 0.000 0.466 23 S N 4.185 119.712 115.700 -0.288 0.000 2.475 23 S HA 0.481 4.951 4.470 0.000 0.000 0.281 23 S C -0.239 174.225 174.600 -0.227 0.000 1.198 23 S CA -0.428 57.642 58.200 -0.216 0.000 1.063 23 S CB 1.151 64.283 63.200 -0.113 0.000 0.972 23 S HN 0.666 nan 8.310 nan 0.000 0.486 24 V N 4.236 124.001 119.914 -0.248 0.000 2.394 24 V HA 0.606 4.726 4.120 0.000 0.000 0.282 24 V C 0.454 176.478 176.094 -0.116 0.000 1.031 24 V CA -0.600 61.550 62.300 -0.249 0.000 0.881 24 V CB 1.335 32.897 31.823 -0.434 0.000 0.982 24 V HN 1.002 nan 8.190 nan 0.000 0.451 25 T N 0.857 115.375 114.554 -0.060 0.000 2.893 25 T HA 0.772 5.122 4.350 0.000 0.000 0.291 25 T C 0.657 175.369 174.700 0.020 0.000 1.028 25 T CA 0.200 62.291 62.100 -0.015 0.000 0.995 25 T CB 1.944 70.805 68.868 -0.011 0.000 1.051 25 T HN 1.463 nan 8.240 nan 0.000 0.470 26 G N 2.126 110.944 108.800 0.030 0.000 2.659 26 G HA2 -0.149 3.811 3.960 0.000 0.000 0.212 26 G HA3 -0.149 3.811 3.960 0.000 0.000 0.212 26 G C -0.241 174.696 174.900 0.062 0.000 1.226 26 G CA 0.362 45.490 45.100 0.046 0.000 0.739 26 G HN 1.077 nan 8.290 nan 0.000 0.528 27 D N -0.126 120.327 120.400 0.088 0.000 2.531 27 D HA 0.643 5.283 4.640 0.000 0.000 0.244 27 D C 0.108 176.484 176.300 0.127 0.000 1.090 27 D CA 0.485 54.555 54.000 0.117 0.000 0.989 27 D CB 1.830 42.730 40.800 0.167 0.000 1.433 27 D HN 0.378 nan 8.370 nan 0.000 0.492 28 S N 0.503 116.285 115.700 0.137 0.000 2.565 28 S HA 0.106 4.576 4.470 0.000 0.000 0.276 28 S C 1.028 175.770 174.600 0.238 0.000 1.326 28 S CA -0.541 57.740 58.200 0.136 0.000 1.045 28 S CB 1.114 64.382 63.200 0.113 0.000 0.918 28 S HN 0.381 nan 8.310 nan 0.000 0.505 29 V N 4.556 124.569 119.914 0.165 0.000 3.305 29 V HA 0.003 4.123 4.120 0.000 0.000 0.269 29 V C 1.876 178.222 176.094 0.421 0.000 1.157 29 V CA 2.137 64.572 62.300 0.226 0.000 1.157 29 V CB -0.947 30.847 31.823 -0.049 0.000 0.772 29 V HN 1.074 nan 8.190 nan 0.000 0.498 30 T N -4.018 110.700 114.554 0.274 0.000 3.069 30 T HA 0.157 4.507 4.350 0.000 0.000 0.252 30 T C 0.925 175.744 174.700 0.198 0.000 1.053 30 T CA 0.590 62.824 62.100 0.223 0.000 0.964 30 T CB 0.127 69.084 68.868 0.148 0.000 1.005 30 T HN 0.358 nan 8.240 nan 0.000 0.532 31 S N 1.955 117.784 115.700 0.215 0.000 2.457 31 S HA 0.489 4.959 4.470 0.000 0.000 0.237 31 S C -0.858 173.745 174.600 0.006 0.000 1.213 31 S CA -0.662 57.602 58.200 0.107 0.000 1.218 31 S CB -0.010 63.245 63.200 0.091 0.000 0.922 31 S HN 0.584 nan 8.310 nan 0.000 0.488 32 D N -0.221 120.133 120.400 -0.078 0.000 3.072 32 D HA 0.112 4.753 4.640 0.000 0.000 0.282 32 D C -1.926 174.047 176.300 -0.544 0.000 1.110 32 D CA -0.412 53.316 54.000 -0.454 0.000 0.723 32 D CB 0.493 40.794 40.800 -0.832 0.000 1.350 32 D HN -0.049 nan 8.370 nan 0.000 0.451 33 Y N 0.078 119.885 120.300 -0.821 0.000 2.352 33 Y HA 0.568 5.118 4.550 0.000 0.000 0.326 33 Y C 0.052 175.442 175.900 -0.851 0.000 1.166 33 Y CA -0.853 56.875 58.100 -0.620 0.000 1.182 33 Y CB 0.790 38.940 38.460 -0.517 0.000 1.216 33 Y HN 0.192 nan 8.280 nan 0.000 0.474 34 W N 1.048 122.329 121.300 -0.031 0.000 2.736 34 W HA 0.634 5.294 4.660 0.000 0.000 0.335 34 W C -0.420 176.013 176.519 -0.143 0.000 1.059 34 W CA -0.718 56.416 57.345 -0.351 0.000 1.226 34 W CB 1.989 30.679 29.460 -1.284 0.000 1.416 34 W HN 0.479 nan 8.180 nan 0.000 0.505 35 S N 0.566 116.347 115.700 0.136 0.000 2.704 35 S HA 0.756 5.226 4.470 0.000 0.000 0.296 35 S C -1.730 172.841 174.600 -0.048 0.000 1.138 35 S CA -0.928 57.368 58.200 0.161 0.000 0.875 35 S CB 1.638 64.896 63.200 0.095 0.000 1.151 35 S HN 0.491 nan 8.310 nan 0.000 0.500 36 W N 0.286 121.661 121.300 0.124 0.000 2.683 36 W HA 0.706 5.366 4.660 0.000 0.000 0.329 36 W C -1.377 175.099 176.519 -0.072 0.000 1.037 36 W CA -0.480 56.930 57.345 0.108 0.000 1.232 36 W CB 1.655 31.244 29.460 0.215 0.000 1.390 36 W HN 0.519 nan 8.180 nan 0.000 0.465 37 I N 4.020 124.708 120.570 0.197 0.000 2.608 37 I HA 0.513 4.683 4.170 0.000 0.000 0.295 37 I C -0.185 176.045 176.117 0.189 0.000 1.049 37 I CA -1.259 60.098 61.300 0.096 0.000 1.063 37 I CB 1.815 39.857 38.000 0.070 0.000 1.248 37 I HN 0.352 nan 8.210 nan 0.000 0.424 38 R N 4.288 124.754 120.500 -0.057 0.000 2.740 38 R HA 0.689 5.029 4.340 0.000 0.000 0.282 38 R C -1.224 174.840 176.300 -0.393 0.000 0.969 38 R CA -0.961 54.892 56.100 -0.412 0.000 0.918 38 R CB 2.079 31.819 30.300 -0.933 0.000 1.175 38 R HN 0.569 nan 8.270 nan 0.000 0.464 39 K N 3.660 123.851 120.400 -0.349 0.000 2.483 39 K HA 0.264 4.584 4.320 0.000 0.000 0.256 39 K C -1.149 175.295 176.600 -0.260 0.000 0.961 39 K CA -0.622 55.550 56.287 -0.192 0.000 0.873 39 K CB 0.714 33.285 32.500 0.119 0.000 1.107 39 K HN 0.383 nan 8.250 nan 0.000 0.432 40 F N 4.041 123.984 119.950 -0.011 0.000 2.485 40 F HA 0.166 4.693 4.527 0.000 0.000 0.327 40 F C -1.106 174.707 175.800 0.022 0.000 1.203 40 F CA -1.769 56.227 58.000 -0.006 0.000 1.295 40 F CB 0.011 39.012 39.000 0.001 0.000 1.191 40 F HN 0.554 nan 8.300 nan 0.000 0.588 41 P HA -0.151 nan 4.420 nan 0.000 0.216 41 P C 1.569 178.949 177.300 0.132 0.000 1.154 41 P CA 2.043 65.235 63.100 0.154 0.000 0.865 41 P CB -0.054 31.730 31.700 0.141 0.000 0.789 42 G N -1.453 107.432 108.800 0.142 0.000 2.625 42 G HA2 -0.199 3.761 3.960 0.000 0.000 0.214 42 G HA3 -0.199 3.761 3.960 0.000 0.000 0.214 42 G C 0.647 175.612 174.900 0.108 0.000 1.132 42 G CA 0.548 45.712 45.100 0.106 0.000 0.782 42 G HN 0.179 nan 8.290 nan 0.000 0.538 43 N N -1.532 117.248 118.700 0.132 0.000 2.997 43 N HA -0.125 4.615 4.740 0.000 0.000 0.214 43 N C 0.235 175.817 175.510 0.119 0.000 0.904 43 N CA 0.890 54.004 53.050 0.107 0.000 1.021 43 N CB -0.858 37.673 38.487 0.074 0.000 1.040 43 N HN 0.446 nan 8.380 nan 0.000 0.573 44 K N 1.207 121.713 120.400 0.177 0.000 2.295 44 K HA 0.337 4.657 4.320 0.000 0.000 0.270 44 K C 0.474 177.191 176.600 0.195 0.000 1.011 44 K CA 0.108 56.512 56.287 0.195 0.000 0.953 44 K CB 0.887 33.525 32.500 0.231 0.000 0.956 44 K HN 0.078 nan 8.250 nan 0.000 0.477 45 L N 1.877 123.189 121.223 0.148 0.000 2.322 45 L HA 0.345 4.685 4.340 0.000 0.000 0.279 45 L C -0.023 176.938 176.870 0.151 0.000 1.036 45 L CA -0.380 54.523 54.840 0.105 0.000 0.807 45 L CB 1.416 43.544 42.059 0.114 0.000 1.226 45 L HN 0.659 nan 8.230 nan 0.000 0.433 46 E N 1.690 121.937 120.200 0.078 0.000 2.246 46 E HA 0.193 4.543 4.350 0.000 0.000 0.266 46 E C -1.772 174.946 176.600 0.197 0.000 0.880 46 E CA -0.715 55.777 56.400 0.153 0.000 0.762 46 E CB 1.568 31.322 29.700 0.090 0.000 1.180 46 E HN 0.470 nan 8.360 nan 0.000 0.416 47 Y N 5.859 126.304 120.300 0.243 0.000 2.556 47 Y HA 0.127 4.677 4.550 0.000 0.000 0.352 47 Y C 1.125 177.244 175.900 0.364 0.000 1.006 47 Y CA 0.064 58.333 58.100 0.282 0.000 1.277 47 Y CB 0.503 39.120 38.460 0.261 0.000 1.136 47 Y HN 0.719 nan 8.280 nan 0.000 0.523 48 M N 3.299 123.091 119.600 0.319 0.000 2.132 48 M HA 0.071 4.551 4.480 0.000 0.000 0.263 48 M C 1.089 177.707 176.300 0.529 0.000 1.065 48 M CA 1.549 57.076 55.300 0.379 0.000 1.122 48 M CB -0.108 32.671 32.600 0.298 0.000 1.365 48 M HN 0.800 nan 8.290 nan 0.000 0.411 49 G N -1.157 107.998 108.800 0.593 0.000 2.324 49 G HA2 0.365 4.325 3.960 0.000 0.000 0.293 49 G HA3 0.365 4.325 3.960 0.000 0.000 0.293 49 G C -2.216 173.109 174.900 0.708 0.000 1.297 49 G CA -0.745 44.749 45.100 0.657 0.000 0.853 49 G HN 0.329 nan 8.290 nan 0.000 0.535 50 Y N -1.707 118.889 120.300 0.493 0.000 2.638 50 Y HA 0.841 5.391 4.550 0.000 0.000 0.335 50 Y C -1.352 174.690 175.900 0.237 0.000 1.155 50 Y CA -1.672 56.667 58.100 0.398 0.000 1.046 50 Y CB 1.622 40.380 38.460 0.497 0.000 1.303 50 Y HN 0.877 nan 8.280 nan 0.000 0.460 51 I N 3.338 124.132 120.570 0.373 0.000 2.466 51 I HA 0.634 4.804 4.170 0.000 0.000 0.289 51 I C -0.688 175.465 176.117 0.061 0.000 1.026 51 I CA -0.507 60.873 61.300 0.132 0.000 1.078 51 I CB 1.576 39.658 38.000 0.137 0.000 1.249 51 I HN 0.939 nan 8.210 nan 0.000 0.429 52 S N 5.194 120.782 115.700 -0.187 0.000 2.745 52 S HA 0.247 4.717 4.470 0.000 0.000 0.292 52 S C 1.001 175.351 174.600 -0.417 0.000 1.133 52 S CA -0.274 57.505 58.200 -0.701 0.000 0.998 52 S CB 0.826 63.315 63.200 -1.186 0.000 1.087 52 S HN 0.783 nan 8.310 nan 0.000 0.551 53 Y N 0.701 120.768 120.300 -0.389 0.000 2.132 53 Y HA -0.218 4.332 4.550 0.000 0.000 0.280 53 Y C 2.165 178.021 175.900 -0.073 0.000 1.193 53 Y CA 1.868 59.916 58.100 -0.085 0.000 1.157 53 Y CB -1.389 37.090 38.460 0.032 0.000 0.966 53 Y HN 0.666 nan 8.280 nan 0.000 0.511 54 S N -0.561 114.498 115.700 -1.069 0.000 2.555 54 S HA 0.251 4.721 4.470 0.000 0.000 0.230 54 S C 1.832 176.231 174.600 -0.336 0.000 0.978 54 S CA 0.565 58.329 58.200 -0.727 0.000 0.934 54 S CB -0.536 62.152 63.200 -0.853 0.000 0.766 54 S HN 1.328 nan 8.310 nan 0.000 0.533 55 G N 1.150 109.787 108.800 -0.271 0.000 2.194 55 G HA2 -0.269 3.691 3.960 0.000 0.000 0.236 55 G HA3 -0.269 3.691 3.960 0.000 0.000 0.236 55 G C 0.188 174.974 174.900 -0.191 0.000 0.987 55 G CA 0.069 45.079 45.100 -0.150 0.000 0.635 55 G HN 1.380 nan 8.290 nan 0.000 0.520 56 S N 0.694 116.220 115.700 -0.290 0.000 2.562 56 S HA 0.596 5.066 4.470 0.000 0.000 0.281 56 S C 0.335 174.692 174.600 -0.404 0.000 1.333 56 S CA 0.815 58.805 58.200 -0.349 0.000 1.052 56 S CB 1.573 64.542 63.200 -0.386 0.000 0.884 56 S HN 1.593 nan 8.310 nan 0.000 0.506 57 T N -0.003 114.222 114.554 -0.547 0.000 2.932 57 T HA 0.643 4.993 4.350 0.000 0.000 0.289 57 T C -1.368 172.701 174.700 -1.052 0.000 1.039 57 T CA -0.714 60.973 62.100 -0.687 0.000 1.024 57 T CB 0.710 69.144 68.868 -0.722 0.000 1.090 57 T HN 0.620 nan 8.240 nan 0.000 0.496 58 Y N 0.565 120.360 120.300 -0.842 0.000 2.361 58 Y HA 0.583 5.133 4.550 0.000 0.000 0.337 58 Y C -1.120 174.548 175.900 -0.388 0.000 0.965 58 Y CA -1.013 56.704 58.100 -0.638 0.000 1.091 58 Y CB 1.665 39.691 38.460 -0.723 0.000 1.182 58 Y HN 0.634 nan 8.280 nan 0.000 0.450 59 Y N 0.777 121.143 120.300 0.110 0.000 2.429 59 Y HA 0.298 4.848 4.550 0.000 0.000 0.342 59 Y C 0.034 176.063 175.900 0.215 0.000 1.004 59 Y CA -1.813 56.390 58.100 0.171 0.000 1.075 59 Y CB 0.970 39.501 38.460 0.119 0.000 1.214 59 Y HN 0.611 nan 8.280 nan 0.000 0.455 60 H N 5.389 124.673 119.070 0.356 0.000 2.929 60 H HA 0.067 4.623 4.556 0.000 0.000 0.317 60 H C -1.482 173.971 175.328 0.208 0.000 1.031 60 H CA -1.266 54.941 56.048 0.264 0.000 1.466 60 H CB 1.187 31.108 29.762 0.265 0.000 1.482 60 H HN 0.375 nan 8.280 nan 0.000 0.561 61 P HA -0.141 nan 4.420 nan 0.000 0.216 61 P C 0.247 177.726 177.300 0.298 0.000 1.150 61 P CA 0.935 64.181 63.100 0.243 0.000 0.837 61 P CB 0.278 32.059 31.700 0.135 0.000 0.786 62 S N -0.143 115.859 115.700 0.504 0.000 3.544 62 S HA 0.212 4.682 4.470 0.000 0.000 0.227 62 S C 0.903 175.593 174.600 0.150 0.000 1.387 62 S CA 0.008 58.371 58.200 0.272 0.000 1.182 62 S CB -0.887 62.459 63.200 0.245 0.000 1.243 62 S HN 0.074 nan 8.310 nan 0.000 0.467 63 L N -0.209 121.111 121.223 0.161 0.000 1.264 63 L HA 0.221 4.561 4.340 0.000 0.000 0.095 63 L C -0.362 176.562 176.870 0.090 0.000 1.410 63 L CA 0.353 55.257 54.840 0.107 0.000 1.187 63 L CB -0.429 41.702 42.059 0.120 0.000 2.452 63 L HN 0.158 nan 8.230 nan 0.000 0.464 64 K N 0.932 121.416 120.400 0.140 0.000 2.558 64 K HA 0.093 4.413 4.320 0.000 0.000 0.269 64 K C 0.901 177.531 176.600 0.051 0.000 0.999 64 K CA 1.580 57.935 56.287 0.112 0.000 1.103 64 K CB 0.251 32.859 32.500 0.181 0.000 0.800 64 K HN 0.622 nan 8.250 nan 0.000 0.475 65 S N 2.261 117.963 115.700 0.003 0.000 1.317 65 S HA -0.178 4.292 4.470 0.000 0.000 0.251 65 S C 1.062 175.629 174.600 -0.054 0.000 0.657 65 S CA 0.841 59.036 58.200 -0.008 0.000 1.072 65 S CB -1.302 61.907 63.200 0.015 0.000 1.133 65 S HN 0.763 nan 8.310 nan 0.000 0.492 66 R N 0.577 121.041 120.500 -0.060 0.000 2.200 66 R HA 0.382 4.722 4.340 0.000 0.000 0.208 66 R C 1.186 177.403 176.300 -0.138 0.000 1.033 66 R CA 0.996 57.051 56.100 -0.073 0.000 1.000 66 R CB 0.183 30.460 30.300 -0.038 0.000 0.906 66 R HN 0.620 nan 8.270 nan 0.000 0.462 67 I N 0.367 120.798 120.570 -0.232 0.000 2.488 67 I HA 0.166 4.336 4.170 0.000 0.000 0.299 67 I C -0.766 174.976 176.117 -0.625 0.000 0.984 67 I CA -0.251 60.827 61.300 -0.370 0.000 1.250 67 I CB 1.653 39.441 38.000 -0.353 0.000 1.389 67 I HN -0.125 nan 8.210 nan 0.000 0.488 68 S N 7.220 122.683 115.700 -0.395 0.000 2.572 68 S HA 0.625 5.095 4.470 0.000 0.000 0.274 68 S C -1.099 173.534 174.600 0.056 0.000 1.150 68 S CA -0.631 57.449 58.200 -0.201 0.000 0.944 68 S CB 1.123 64.286 63.200 -0.062 0.000 1.071 68 S HN 0.506 nan 8.310 nan 0.000 0.479 69 I N 4.085 124.864 120.570 0.349 0.000 2.436 69 I HA 0.493 4.663 4.170 0.000 0.000 0.289 69 I C 0.024 176.378 176.117 0.395 0.000 1.010 69 I CA -0.403 61.168 61.300 0.452 0.000 1.098 69 I CB 2.345 40.727 38.000 0.637 0.000 1.266 69 I HN 0.794 nan 8.210 nan 0.000 0.434 70 T N 3.075 117.883 114.554 0.423 0.000 2.865 70 T HA 0.796 5.146 4.350 0.000 0.000 0.294 70 T C -0.669 174.302 174.700 0.453 0.000 1.119 70 T CA -1.043 61.281 62.100 0.373 0.000 1.007 70 T CB 2.402 71.459 68.868 0.315 0.000 1.225 70 T HN 0.760 nan 8.240 nan 0.000 0.515 71 R N -0.117 120.594 120.500 0.352 0.000 2.774 71 R HA 0.728 5.068 4.340 0.000 0.000 0.272 71 R C -1.997 174.479 176.300 0.293 0.000 1.000 71 R CA -0.887 55.381 56.100 0.280 0.000 0.906 71 R CB 1.763 32.173 30.300 0.183 0.000 1.227 71 R HN 0.623 nan 8.270 nan 0.000 0.468 72 D N 1.106 121.653 120.400 0.246 0.000 2.421 72 D HA 0.186 4.826 4.640 0.000 0.000 0.254 72 D C 0.006 176.379 176.300 0.121 0.000 1.238 72 D CA -0.471 53.662 54.000 0.222 0.000 0.919 72 D CB 2.129 43.126 40.800 0.329 0.000 1.152 72 D HN 0.597 nan 8.370 nan 0.000 0.552 73 T N 1.074 115.689 114.554 0.102 0.000 2.833 73 T HA -0.146 4.204 4.350 0.000 0.000 0.269 73 T C 1.899 176.637 174.700 0.063 0.000 1.054 73 T CA 1.781 63.928 62.100 0.078 0.000 1.135 73 T CB 0.059 68.974 68.868 0.078 0.000 0.869 73 T HN 0.511 nan 8.240 nan 0.000 0.466 74 S N 1.324 117.063 115.700 0.066 0.000 2.428 74 S HA 0.035 4.505 4.470 0.000 0.000 0.230 74 S C 1.767 176.396 174.600 0.049 0.000 1.014 74 S CA 0.578 58.810 58.200 0.053 0.000 0.957 74 S CB -0.199 63.031 63.200 0.050 0.000 0.784 74 S HN 0.458 nan 8.310 nan 0.000 0.499 75 K N 0.519 120.955 120.400 0.061 0.000 2.354 75 K HA 0.247 4.568 4.320 0.000 0.000 0.194 75 K C -0.025 176.585 176.600 0.017 0.000 1.038 75 K CA 0.136 56.455 56.287 0.052 0.000 1.052 75 K CB -0.013 32.544 32.500 0.094 0.000 0.861 75 K HN 0.315 nan 8.250 nan 0.000 0.535 76 N N 2.410 121.116 118.700 0.010 0.000 2.727 76 N HA -0.180 4.560 4.740 0.000 0.000 0.251 76 N C -1.523 173.920 175.510 -0.110 0.000 1.040 76 N CA 0.796 53.826 53.050 -0.033 0.000 0.712 76 N CB -0.691 37.780 38.487 -0.026 0.000 0.912 76 N HN 0.311 nan 8.380 nan 0.000 0.545 77 Q N -0.217 119.502 119.800 -0.134 0.000 2.501 77 Q HA 0.621 4.961 4.340 0.000 0.000 0.288 77 Q C -1.051 174.715 176.000 -0.391 0.000 1.051 77 Q CA -1.016 54.601 55.803 -0.309 0.000 0.788 77 Q CB 1.803 30.337 28.738 -0.340 0.000 1.469 77 Q HN 0.356 nan 8.270 nan 0.000 0.416 78 Y N -1.870 117.994 120.300 -0.726 0.000 2.581 78 Y HA 0.768 5.319 4.550 0.000 0.000 0.345 78 Y C -1.663 173.897 175.900 -0.567 0.000 1.036 78 Y CA -1.160 56.600 58.100 -0.567 0.000 1.042 78 Y CB 1.053 39.384 38.460 -0.214 0.000 1.289 78 Y HN 0.571 nan 8.280 nan 0.000 0.471 79 Y N 1.477 122.057 120.300 0.467 0.000 2.633 79 Y HA 0.744 5.294 4.550 0.000 0.000 0.339 79 Y C -1.236 174.846 175.900 0.304 0.000 1.045 79 Y CA -1.430 56.884 58.100 0.357 0.000 1.098 79 Y CB 1.956 40.493 38.460 0.128 0.000 1.296 79 Y HN 0.734 nan 8.280 nan 0.000 0.494 80 L N 2.035 123.196 121.223 -0.103 0.000 2.410 80 L HA 0.557 4.897 4.340 0.000 0.000 0.270 80 L C -1.142 175.525 176.870 -0.338 0.000 0.983 80 L CA -0.486 54.016 54.840 -0.563 0.000 0.822 80 L CB 2.041 43.100 42.059 -1.668 0.000 1.285 80 L HN 0.769 nan 8.230 nan 0.000 0.409 81 Q N 4.556 124.222 119.800 -0.223 0.000 2.321 81 Q HA 0.651 4.991 4.340 0.000 0.000 0.270 81 Q C -2.184 173.705 176.000 -0.185 0.000 1.032 81 Q CA -0.813 54.882 55.803 -0.180 0.000 0.784 81 Q CB 2.164 30.836 28.738 -0.111 0.000 1.264 81 Q HN 0.735 nan 8.270 nan 0.000 0.448 82 L N 4.253 125.373 121.223 -0.172 0.000 2.406 82 L HA 0.528 4.868 4.340 0.000 0.000 0.270 82 L C -1.434 175.380 176.870 -0.094 0.000 0.982 82 L CA -0.304 54.460 54.840 -0.126 0.000 0.843 82 L CB 1.595 43.590 42.059 -0.106 0.000 1.225 82 L HN 0.697 nan 8.230 nan 0.000 0.412 83 N N 1.700 120.354 118.700 -0.076 0.000 2.408 83 N HA 0.280 5.020 4.740 0.000 0.000 0.260 83 N C 0.110 175.599 175.510 -0.036 0.000 1.242 83 N CA 0.144 53.161 53.050 -0.056 0.000 0.959 83 N CB 0.898 39.354 38.487 -0.051 0.000 1.201 83 N HN 0.595 nan 8.380 nan 0.000 0.511 84 S N -1.612 114.071 115.700 -0.029 0.000 3.378 84 S HA -0.124 4.346 4.470 0.000 0.000 0.365 84 S C 0.560 175.155 174.600 -0.007 0.000 0.951 84 S CA 0.411 58.601 58.200 -0.017 0.000 1.274 84 S CB -2.164 61.028 63.200 -0.014 0.000 0.915 84 S HN 0.513 nan 8.310 nan 0.000 0.513 85 V N -0.873 119.037 119.914 -0.007 0.000 3.185 85 V HA 0.845 4.965 4.120 0.000 0.000 0.305 85 V C 0.657 176.761 176.094 0.016 0.000 1.090 85 V CA 0.107 62.414 62.300 0.013 0.000 1.107 85 V CB 1.423 33.254 31.823 0.013 0.000 1.061 85 V HN 0.854 nan 8.190 nan 0.000 0.480 86 T N -1.810 112.762 114.554 0.031 0.000 2.865 86 T HA 0.420 4.770 4.350 0.000 0.000 0.294 86 T C 1.083 175.808 174.700 0.042 0.000 1.119 86 T CA 0.103 62.217 62.100 0.023 0.000 1.007 86 T CB 1.078 69.954 68.868 0.013 0.000 1.225 86 T HN 1.316 nan 8.240 nan 0.000 0.515 87 T N -1.006 113.566 114.554 0.030 0.000 2.760 87 T HA -0.183 4.167 4.350 0.000 0.000 0.269 87 T C 1.279 176.021 174.700 0.070 0.000 1.047 87 T CA 1.870 63.998 62.100 0.046 0.000 1.139 87 T CB -0.841 68.038 68.868 0.019 0.000 0.855 87 T HN 0.681 nan 8.240 nan 0.000 0.471 88 E N 1.388 121.617 120.200 0.049 0.000 2.401 88 E HA -0.021 4.329 4.350 0.000 0.000 0.199 88 E C 1.538 178.229 176.600 0.151 0.000 1.023 88 E CA 0.731 57.156 56.400 0.041 0.000 0.859 88 E CB -0.297 29.386 29.700 -0.028 0.000 0.780 88 E HN 0.639 nan 8.360 nan 0.000 0.523 89 D N -0.084 120.428 120.400 0.187 0.000 2.328 89 D HA 0.006 4.646 4.640 0.000 0.000 0.221 89 D C -0.205 176.292 176.300 0.328 0.000 1.072 89 D CA 0.274 54.447 54.000 0.289 0.000 0.850 89 D CB 0.184 41.112 40.800 0.213 0.000 0.922 89 D HN 0.019 nan 8.370 nan 0.000 0.516 90 T N 1.414 116.127 114.554 0.264 0.000 2.853 90 T HA 0.455 4.805 4.350 0.000 0.000 0.298 90 T C 0.248 175.100 174.700 0.254 0.000 0.978 90 T CA -0.004 62.244 62.100 0.247 0.000 1.152 90 T CB 1.134 70.118 68.868 0.193 0.000 0.914 90 T HN 0.159 nan 8.240 nan 0.000 0.539 91 A N 3.164 126.109 122.820 0.208 0.000 2.456 91 A HA 0.632 4.952 4.320 0.000 0.000 0.294 91 A C -0.565 177.002 177.584 -0.029 0.000 1.057 91 A CA -1.017 51.012 52.037 -0.014 0.000 0.623 91 A CB 0.696 19.456 19.000 -0.401 0.000 1.338 91 A HN 0.547 nan 8.150 nan 0.000 0.464 92 T N 1.356 115.792 114.554 -0.197 0.000 2.744 92 T HA 0.592 4.942 4.350 0.000 0.000 0.291 92 T C -1.293 173.144 174.700 -0.438 0.000 0.957 92 T CA 0.446 62.407 62.100 -0.231 0.000 1.002 92 T CB -0.035 68.664 68.868 -0.281 0.000 0.919 92 T HN 0.333 nan 8.240 nan 0.000 0.468 93 Y N 2.262 122.370 120.300 -0.320 0.000 2.360 93 Y HA 0.540 5.090 4.550 0.000 0.000 0.337 93 Y C -0.365 175.440 175.900 -0.158 0.000 1.039 93 Y CA -1.046 56.965 58.100 -0.147 0.000 1.109 93 Y CB 1.007 39.454 38.460 -0.021 0.000 1.201 93 Y HN 0.576 nan 8.280 nan 0.000 0.458 94 Y N 1.155 121.680 120.300 0.376 0.000 2.499 94 Y HA 0.591 5.141 4.550 0.000 0.000 0.347 94 Y C -0.199 175.808 175.900 0.177 0.000 0.987 94 Y CA -1.507 56.780 58.100 0.311 0.000 1.044 94 Y CB 1.470 40.176 38.460 0.410 0.000 1.245 94 Y HN 0.685 nan 8.280 nan 0.000 0.461 95 c N 0.664 119.297 118.600 0.054 0.000 2.411 95 c HA 1.038 5.608 4.570 0.000 0.000 0.330 95 c C -0.070 173.877 174.090 -0.239 0.000 1.224 95 c CA -0.745 55.315 56.329 -0.448 0.000 1.770 95 c CB 0.243 42.097 42.510 -1.094 0.000 2.297 95 c HN 1.048 nan 8.230 nan 0.000 0.507 96 A N 2.156 124.789 122.820 -0.310 0.000 2.606 96 A HA 0.883 5.203 4.320 0.000 0.000 0.293 96 A C -0.146 177.357 177.584 -0.135 0.000 1.082 96 A CA -0.089 51.660 52.037 -0.479 0.000 0.685 96 A CB 0.864 18.956 19.000 -1.514 0.000 1.284 96 A HN 1.853 nan 8.150 nan 0.000 0.408 97 S N -0.422 115.223 115.700 -0.092 0.000 2.593 97 S HA 0.204 4.674 4.470 0.000 0.000 0.269 97 S C 0.674 175.186 174.600 -0.148 0.000 1.334 97 S CA 0.316 58.452 58.200 -0.108 0.000 1.015 97 S CB 0.291 63.386 63.200 -0.175 0.000 0.912 97 S HN 1.273 nan 8.310 nan 0.000 0.541 98 W N 2.582 123.680 121.300 -0.337 0.000 2.342 98 W HA 0.022 4.682 4.660 0.000 0.000 0.297 98 W C 2.039 178.422 176.519 -0.226 0.000 1.213 98 W CA 1.609 58.801 57.345 -0.254 0.000 1.251 98 W CB -0.782 28.484 29.460 -0.324 0.000 1.136 98 W HN 0.862 nan 8.180 nan 0.000 0.526 99 G N -0.517 108.258 108.800 -0.042 0.000 2.534 99 G HA2 0.123 4.083 3.960 0.000 0.000 0.217 99 G HA3 0.123 4.083 3.960 0.000 0.000 0.217 99 G C 1.442 176.241 174.900 -0.168 0.000 1.128 99 G CA 0.610 45.620 45.100 -0.150 0.000 0.784 99 G HN 0.931 nan 8.290 nan 0.000 0.542 100 G N 0.915 109.626 108.800 -0.149 0.000 2.162 100 G HA2 -0.336 3.625 3.960 0.000 0.000 0.260 100 G HA3 -0.336 3.625 3.960 0.000 0.000 0.260 100 G C 0.940 175.948 174.900 0.181 0.000 0.976 100 G CA 0.965 46.061 45.100 -0.008 0.000 0.655 100 G HN 0.633 nan 8.290 nan 0.000 0.533 101 D N -0.611 119.832 120.400 0.072 0.000 2.277 101 D HA 0.210 4.851 4.640 0.000 0.000 0.208 101 D C 1.060 177.469 176.300 0.181 0.000 0.962 101 D CA 0.876 54.945 54.000 0.115 0.000 0.865 101 D CB 0.253 41.081 40.800 0.048 0.000 0.939 101 D HN 0.820 nan 8.370 nan 0.000 0.510 102 V N -0.205 119.801 119.914 0.153 0.000 2.638 102 V HA 0.558 4.678 4.120 0.000 0.000 0.306 102 V C -1.984 174.200 176.094 0.151 0.000 1.052 102 V CA -0.796 61.625 62.300 0.201 0.000 0.885 102 V CB 1.940 33.867 31.823 0.173 0.000 0.999 102 V HN 0.069 nan 8.190 nan 0.000 0.424 103 W N 3.253 124.583 121.300 0.050 0.000 3.032 103 W HA 0.773 5.433 4.660 0.000 0.000 0.335 103 W C 0.494 177.049 176.519 0.060 0.000 1.154 103 W CA -0.341 57.028 57.345 0.040 0.000 1.204 103 W CB 2.017 31.458 29.460 -0.032 0.000 1.416 103 W HN 0.871 nan 8.180 nan 0.000 0.521 104 G N 0.323 109.313 108.800 0.316 0.000 2.616 104 G HA2 0.444 4.404 3.960 0.000 0.000 0.268 104 G HA3 0.444 4.404 3.960 0.000 0.000 0.268 104 G C 0.694 175.784 174.900 0.315 0.000 1.213 104 G CA -0.053 45.182 45.100 0.226 0.000 0.926 104 G HN 0.743 nan 8.290 nan 0.000 0.523 105 A N -0.845 122.105 122.820 0.217 0.000 2.119 105 A HA 0.488 4.808 4.320 0.000 0.000 0.217 105 A C 1.562 179.316 177.584 0.282 0.000 1.153 105 A CA 1.598 53.762 52.037 0.213 0.000 0.692 105 A CB -0.924 18.147 19.000 0.118 0.000 0.799 105 A HN 2.593 nan 8.150 nan 0.000 0.458 106 G N -2.703 106.243 108.800 0.243 0.000 2.692 106 G HA2 0.226 4.186 3.960 0.000 0.000 0.686 106 G HA3 0.226 4.186 3.960 0.000 0.000 0.686 106 G C -0.376 174.487 174.900 -0.061 0.000 1.243 106 G CA -0.132 44.945 45.100 -0.038 0.000 0.782 106 G HN 1.084 nan 8.290 nan 0.000 0.625 107 T N 0.588 115.087 114.554 -0.091 0.000 2.921 107 T HA 0.683 5.033 4.350 0.000 0.000 0.297 107 T C 0.242 174.939 174.700 -0.005 0.000 1.013 107 T CA 0.360 62.446 62.100 -0.024 0.000 0.990 107 T CB 1.358 70.235 68.868 0.015 0.000 1.023 107 T HN 0.964 nan 8.240 nan 0.000 0.447 108 T N 3.878 118.430 114.554 -0.003 0.000 2.794 108 T HA 0.498 4.848 4.350 0.000 0.000 0.296 108 T C -0.310 174.422 174.700 0.053 0.000 0.949 108 T CA -0.291 61.830 62.100 0.035 0.000 1.101 108 T CB 0.556 69.431 68.868 0.011 0.000 0.905 108 T HN 0.441 nan 8.240 nan 0.000 0.516 109 V N 4.436 124.424 119.914 0.123 0.000 2.409 109 V HA 0.423 4.543 4.120 0.000 0.000 0.291 109 V C 0.249 176.419 176.094 0.127 0.000 1.020 109 V CA -0.773 61.561 62.300 0.056 0.000 0.848 109 V CB 1.968 33.722 31.823 -0.115 0.000 0.990 109 V HN 0.919 nan 8.190 nan 0.000 0.430 110 T N 4.347 118.966 114.554 0.108 0.000 2.779 110 T HA 0.512 4.862 4.350 0.000 0.000 0.280 110 T C -0.278 174.515 174.700 0.154 0.000 0.987 110 T CA -0.375 61.821 62.100 0.162 0.000 0.966 110 T CB 1.635 70.625 68.868 0.203 0.000 0.933 110 T HN 0.328 nan 8.240 nan 0.000 0.442 111 V N 3.453 123.454 119.914 0.145 0.000 2.364 111 V HA 0.716 4.836 4.120 0.000 0.000 0.272 111 V C 0.161 176.315 176.094 0.100 0.000 1.036 111 V CA -0.262 62.100 62.300 0.104 0.000 0.880 111 V CB 0.983 32.854 31.823 0.081 0.000 0.991 111 V HN 0.947 nan 8.190 nan 0.000 0.460 112 S N 2.872 118.624 115.700 0.086 0.000 2.543 112 S HA 0.363 4.833 4.470 0.000 0.000 0.274 112 S C 0.524 175.082 174.600 -0.069 0.000 1.149 112 S CA 0.099 58.300 58.200 0.003 0.000 0.866 112 S CB 2.100 65.320 63.200 0.032 0.000 1.111 112 S HN 0.871 nan 8.310 nan 0.000 0.457 113 S N 2.131 117.745 115.700 -0.144 0.000 2.556 113 S HA 0.501 4.971 4.470 0.000 0.000 0.216 113 S C 0.887 175.344 174.600 -0.239 0.000 0.970 113 S CA 0.201 58.317 58.200 -0.139 0.000 0.912 113 S CB -0.111 63.028 63.200 -0.102 0.000 0.790 113 S HN 1.177 nan 8.310 nan 0.000 0.504 114 A N 1.963 124.499 122.820 -0.473 0.000 2.466 114 A HA 0.424 4.744 4.320 0.000 0.000 0.238 114 A C 0.294 177.565 177.584 -0.520 0.000 1.074 114 A CA -0.076 51.554 52.037 -0.678 0.000 0.774 114 A CB 0.219 18.425 19.000 -1.323 0.000 1.015 114 A HN 0.517 nan 8.150 nan 0.000 0.498 115 K N 0.269 120.514 120.400 -0.259 0.000 2.166 115 K HA 0.430 4.750 4.320 0.000 0.000 0.245 115 K C -0.319 176.397 176.600 0.194 0.000 0.967 115 K CA -0.555 55.730 56.287 -0.003 0.000 0.863 115 K CB 1.388 33.890 32.500 0.004 0.000 1.107 115 K HN 0.681 nan 8.250 nan 0.000 0.436 116 T N 2.157 116.883 114.554 0.287 0.000 2.905 116 T HA 0.019 4.369 4.350 0.000 0.000 0.299 116 T C -0.311 174.555 174.700 0.277 0.000 1.024 116 T CA 0.513 62.822 62.100 0.349 0.000 1.151 116 T CB 0.002 69.000 68.868 0.218 0.000 0.987 116 T HN 0.452 nan 8.240 nan 0.000 0.535 117 T N 2.658 117.420 114.554 0.346 0.000 3.011 117 T HA 0.578 4.929 4.350 0.000 0.000 0.303 117 T C 0.033 174.839 174.700 0.175 0.000 0.997 117 T CA -0.751 61.480 62.100 0.219 0.000 1.007 117 T CB 1.417 70.386 68.868 0.169 0.000 1.017 117 T HN 0.767 nan 8.240 nan 0.000 0.443 118 A N 5.180 128.072 122.820 0.121 0.000 2.445 118 A HA 0.637 4.957 4.320 0.000 0.000 0.242 118 A C -2.053 175.497 177.584 -0.057 0.000 1.075 118 A CA -1.095 50.960 52.037 0.030 0.000 0.777 118 A CB -0.236 18.801 19.000 0.062 0.000 1.013 118 A HN 0.548 nan 8.150 nan 0.000 0.493 119 P HA 0.225 nan 4.420 nan 0.000 0.277 119 P C -0.537 176.680 177.300 -0.137 0.000 1.240 119 P CA -0.247 62.791 63.100 -0.104 0.000 0.798 119 P CB 1.117 32.680 31.700 -0.228 0.000 0.979 120 S N 0.612 116.205 115.700 -0.178 0.000 2.480 120 S HA 0.352 4.822 4.470 0.000 0.000 0.286 120 S C -0.044 174.206 174.600 -0.582 0.000 1.180 120 S CA -0.555 57.433 58.200 -0.355 0.000 1.075 120 S CB 0.576 63.556 63.200 -0.367 0.000 0.996 120 S HN 0.203 nan 8.310 nan 0.000 0.487 121 V N 4.880 124.469 119.914 -0.541 0.000 2.384 121 V HA 0.431 4.551 4.120 0.000 0.000 0.287 121 V C -1.355 174.508 176.094 -0.384 0.000 1.020 121 V CA -0.657 61.389 62.300 -0.424 0.000 0.850 121 V CB 0.593 32.282 31.823 -0.224 0.000 0.987 121 V HN 0.754 nan 8.190 nan 0.000 0.436 122 Y N 6.000 126.308 120.300 0.014 0.000 2.393 122 Y HA 0.571 5.121 4.550 0.000 0.000 0.341 122 Y C -2.209 173.716 175.900 0.043 0.000 0.988 122 Y CA -3.433 54.684 58.100 0.029 0.000 1.078 122 Y CB 1.819 40.299 38.460 0.034 0.000 1.203 122 Y HN 0.411 nan 8.280 nan 0.000 0.453 123 P HA 0.270 nan 4.420 nan 0.000 0.280 123 P C -0.962 176.427 177.300 0.149 0.000 1.244 123 P CA -0.162 63.041 63.100 0.172 0.000 0.784 123 P CB 1.507 33.301 31.700 0.158 0.000 0.913 124 L N 2.705 124.009 121.223 0.134 0.000 2.295 124 L HA 0.643 4.983 4.340 0.000 0.000 0.281 124 L C 0.327 177.203 176.870 0.009 0.000 1.018 124 L CA -0.607 54.281 54.840 0.080 0.000 0.841 124 L CB 1.368 43.482 42.059 0.092 0.000 1.218 124 L HN 0.402 nan 8.230 nan 0.000 0.424 125 A N 5.244 128.069 122.820 0.007 0.000 2.374 125 A HA 0.912 5.232 4.320 0.000 0.000 0.317 125 A C -2.436 175.147 177.584 -0.002 0.000 1.094 125 A CA -1.427 50.587 52.037 -0.039 0.000 0.765 125 A CB 1.047 20.091 19.000 0.072 0.000 1.268 125 A HN 0.473 nan 8.150 nan 0.000 0.438 126 P HA 0.060 nan 4.420 nan 0.000 0.266 126 P C 0.084 177.421 177.300 0.061 0.000 1.193 126 P CA 0.014 63.130 63.100 0.027 0.000 0.770 126 P CB 0.242 31.973 31.700 0.050 0.000 0.836 127 V N 2.625 122.565 119.914 0.043 0.000 2.624 127 V HA -0.128 3.992 4.120 0.000 0.000 0.240 127 V C 0.611 176.738 176.094 0.056 0.000 1.041 127 V CA 0.341 62.666 62.300 0.042 0.000 1.237 127 V CB -2.195 29.644 31.823 0.028 0.000 1.155 127 V HN 0.848 nan 8.190 nan 0.000 0.479 128 C N 2.720 122.064 119.300 0.073 0.000 3.191 128 C HA -0.036 4.424 4.460 0.000 0.000 0.304 128 C C 1.597 176.647 174.990 0.101 0.000 0.921 128 C CA -0.470 58.595 59.018 0.078 0.000 2.626 128 C CB -2.036 25.734 27.740 0.051 0.000 1.508 128 C HN 1.874 nan 8.230 nan 0.000 0.475 129 G N 1.879 110.773 108.800 0.157 0.000 2.471 129 G HA2 -0.221 3.739 3.960 0.000 0.000 0.301 129 G HA3 -0.221 3.739 3.960 0.000 0.000 0.301 129 G C -0.107 174.888 174.900 0.159 0.000 0.902 129 G CA 1.199 46.412 45.100 0.189 0.000 1.002 129 G HN 1.005 nan 8.290 nan 0.000 0.509 130 D N -0.822 119.673 120.400 0.159 0.000 2.398 130 D HA 0.661 5.301 4.640 0.000 0.000 0.247 130 D C 0.541 176.927 176.300 0.143 0.000 1.227 130 D CA 0.728 54.797 54.000 0.114 0.000 0.980 130 D CB 0.585 41.433 40.800 0.080 0.000 1.106 130 D HN 0.083 nan 8.370 nan 0.000 0.493 131 T N -0.228 114.384 114.554 0.097 0.000 3.933 131 T HA 0.251 4.601 4.350 0.000 0.000 0.379 131 T C -0.213 174.521 174.700 0.057 0.000 1.232 131 T CA -0.642 61.514 62.100 0.094 0.000 1.122 131 T CB 1.368 70.299 68.868 0.104 0.000 1.239 131 T HN 0.352 nan 8.240 nan 0.000 0.475 132 T N 1.186 115.767 114.554 0.046 0.000 3.397 132 T HA 0.393 4.743 4.350 0.000 0.000 0.233 132 T C 1.474 176.190 174.700 0.026 0.000 0.969 132 T CA 0.590 62.709 62.100 0.031 0.000 1.316 132 T CB -0.387 68.496 68.868 0.025 0.000 1.175 132 T HN 0.699 nan 8.240 nan 0.000 0.381 133 G N 1.008 109.822 108.800 0.024 0.000 2.485 133 G HA2 0.284 4.244 3.960 0.000 0.000 0.260 133 G HA3 0.284 4.244 3.960 0.000 0.000 0.260 133 G C 0.918 175.832 174.900 0.022 0.000 1.459 133 G CA 0.065 45.177 45.100 0.019 0.000 1.060 133 G HN 0.351 nan 8.290 nan 0.000 0.546 134 S N -0.689 115.021 115.700 0.017 0.000 2.527 134 S HA 0.153 4.624 4.470 0.000 0.000 0.222 134 S C 1.056 175.668 174.600 0.020 0.000 0.985 134 S CA 0.630 58.841 58.200 0.018 0.000 0.921 134 S CB -0.169 63.038 63.200 0.012 0.000 0.772 134 S HN 0.837 nan 8.310 nan 0.000 0.529 135 S N -0.050 115.660 115.700 0.018 0.000 2.667 135 S HA 0.803 5.273 4.470 0.000 0.000 0.292 135 S C -0.983 173.624 174.600 0.013 0.000 1.126 135 S CA -0.803 57.404 58.200 0.012 0.000 0.881 135 S CB 2.063 65.261 63.200 -0.003 0.000 1.132 135 S HN 0.078 nan 8.310 nan 0.000 0.492 136 V N 1.398 121.309 119.914 -0.006 0.000 2.851 136 V HA 0.780 4.900 4.120 0.000 0.000 0.307 136 V C -0.680 175.345 176.094 -0.115 0.000 1.129 136 V CA 0.233 62.515 62.300 -0.031 0.000 0.932 136 V CB 1.938 33.777 31.823 0.027 0.000 1.024 136 V HN 1.433 nan 8.190 nan 0.000 0.426 137 T N 5.973 120.448 114.554 -0.132 0.000 2.855 137 T HA 0.798 5.148 4.350 0.000 0.000 0.281 137 T C -0.625 173.922 174.700 -0.255 0.000 1.007 137 T CA -0.550 61.441 62.100 -0.182 0.000 1.009 137 T CB 1.309 70.120 68.868 -0.096 0.000 0.983 137 T HN 0.644 nan 8.240 nan 0.000 0.455 138 L N 1.930 122.934 121.223 -0.364 0.000 2.271 138 L HA 0.954 5.294 4.340 0.000 0.000 0.265 138 L C 0.713 177.458 176.870 -0.209 0.000 1.013 138 L CA -1.249 53.365 54.840 -0.376 0.000 0.820 138 L CB 2.116 43.812 42.059 -0.606 0.000 1.352 138 L HN 0.998 nan 8.230 nan 0.000 0.443 139 G N -1.114 107.688 108.800 0.003 0.000 2.682 139 G HA2 0.535 4.495 3.960 0.000 0.000 0.290 139 G HA3 0.535 4.495 3.960 0.000 0.000 0.290 139 G C -2.324 172.831 174.900 0.425 0.000 1.425 139 G CA -0.360 44.891 45.100 0.252 0.000 0.807 139 G HN 0.615 nan 8.290 nan 0.000 0.482 140 c N 0.443 119.283 118.600 0.400 0.000 2.481 140 c HA 0.731 5.301 4.570 0.000 0.000 0.324 140 c C -1.052 173.126 174.090 0.146 0.000 1.170 140 c CA -0.709 55.737 56.329 0.196 0.000 1.361 140 c CB 0.352 42.830 42.510 -0.054 0.000 1.977 140 c HN 0.818 nan 8.230 nan 0.000 0.459 141 L N 7.055 128.356 121.223 0.130 0.000 2.287 141 L HA 0.727 5.067 4.340 0.000 0.000 0.287 141 L C -0.692 176.205 176.870 0.046 0.000 1.022 141 L CA 0.069 54.990 54.840 0.134 0.000 0.814 141 L CB 1.540 43.728 42.059 0.215 0.000 1.217 141 L HN 0.508 nan 8.230 nan 0.000 0.420 142 V N 5.783 125.729 119.914 0.052 0.000 2.311 142 V HA 0.479 4.599 4.120 0.000 0.000 0.275 142 V C -0.005 176.176 176.094 0.144 0.000 1.022 142 V CA -0.618 61.689 62.300 0.012 0.000 0.830 142 V CB 0.918 32.731 31.823 -0.016 0.000 1.012 142 V HN 0.772 nan 8.190 nan 0.000 0.452 143 K N 3.119 123.555 120.400 0.059 0.000 2.318 143 K HA 0.656 4.976 4.320 0.000 0.000 0.249 143 K C 0.698 177.360 176.600 0.103 0.000 0.942 143 K CA 0.065 56.420 56.287 0.113 0.000 0.808 143 K CB 1.821 34.399 32.500 0.131 0.000 1.189 143 K HN 0.868 nan 8.250 nan 0.000 0.428 144 G N 2.783 111.626 108.800 0.072 0.000 2.246 144 G HA2 -0.276 3.684 3.960 0.000 0.000 0.273 144 G HA3 -0.276 3.684 3.960 0.000 0.000 0.273 144 G C -0.686 174.263 174.900 0.082 0.000 1.055 144 G CA 1.026 46.148 45.100 0.038 0.000 0.851 144 G HN 0.624 nan 8.290 nan 0.000 0.500 145 Y N -2.187 118.127 120.300 0.024 0.000 2.534 145 Y HA 0.883 5.433 4.550 0.000 0.000 0.329 145 Y C -0.363 175.689 175.900 0.253 0.000 1.154 145 Y CA -3.028 55.056 58.100 -0.026 0.000 1.192 145 Y CB 1.464 39.726 38.460 -0.330 0.000 1.275 145 Y HN 0.484 nan 8.280 nan 0.000 0.491 146 F N 2.913 123.027 119.950 0.274 0.000 2.669 146 F HA 0.553 5.080 4.527 0.000 0.000 0.315 146 F C -3.095 172.975 175.800 0.450 0.000 1.109 146 F CA -1.809 56.408 58.000 0.362 0.000 1.028 146 F CB 2.150 41.252 39.000 0.171 0.000 1.287 146 F HN 0.470 nan 8.300 nan 0.000 0.452 147 P HA 0.313 nan 4.420 nan 0.000 0.325 147 P C -1.085 176.166 177.300 -0.083 0.000 1.298 147 P CA -0.279 62.322 63.100 -0.832 0.000 0.771 147 P CB 1.430 32.495 31.700 -1.058 0.000 1.389 148 E N 0.054 120.050 120.200 -0.339 0.000 2.371 148 E HA 0.262 4.612 4.350 0.000 0.000 0.257 148 E C -1.696 174.832 176.600 -0.121 0.000 1.134 148 E CA -1.192 55.094 56.400 -0.191 0.000 0.919 148 E CB -0.086 29.335 29.700 -0.465 0.000 1.025 148 E HN 0.462 nan 8.360 nan 0.000 0.438 149 P HA 0.348 nan 4.420 nan 0.000 0.319 149 P C -1.225 176.062 177.300 -0.021 0.000 1.291 149 P CA -0.533 62.548 63.100 -0.032 0.000 0.817 149 P CB 1.206 32.866 31.700 -0.067 0.000 1.349 150 V N -4.153 115.696 119.914 -0.108 0.000 3.078 150 V HA 0.845 4.965 4.120 0.000 0.000 0.311 150 V C -0.585 175.425 176.094 -0.140 0.000 1.138 150 V CA -0.763 61.425 62.300 -0.186 0.000 1.007 150 V CB 1.235 32.772 31.823 -0.477 0.000 1.045 150 V HN 0.790 nan 8.190 nan 0.000 0.432 151 T N 1.697 116.171 114.554 -0.134 0.000 2.786 151 T HA 0.763 5.113 4.350 0.000 0.000 0.283 151 T C -0.693 173.921 174.700 -0.144 0.000 0.992 151 T CA -0.436 61.596 62.100 -0.113 0.000 0.954 151 T CB 1.387 70.202 68.868 -0.089 0.000 0.934 151 T HN 1.070 nan 8.240 nan 0.000 0.440 161 S N -0.502 115.223 115.700 0.043 0.000 3.445 161 S HA -0.189 4.281 4.470 0.000 0.000 0.319 161 S C 1.283 175.897 174.600 0.023 0.000 1.209 161 S CA 1.965 60.173 58.200 0.015 0.000 0.934 161 S CB -1.281 61.928 63.200 0.014 0.000 0.999 161 S HN 1.102 nan 8.310 nan 0.000 0.582 162 G N -0.859 107.970 108.800 0.048 0.000 2.213 162 G HA2 -0.283 3.677 3.960 0.000 0.000 0.226 162 G HA3 -0.283 3.677 3.960 0.000 0.000 0.226 162 G C 0.689 175.623 174.900 0.056 0.000 0.992 162 G CA 0.505 45.634 45.100 0.048 0.000 0.632 162 G HN 0.823 nan 8.290 nan 0.000 0.511 163 S N -0.664 115.074 115.700 0.062 0.000 2.555 163 S HA 0.273 4.743 4.470 0.000 0.000 0.230 163 S C 0.482 175.119 174.600 0.061 0.000 0.978 163 S CA 1.026 59.258 58.200 0.054 0.000 0.934 163 S CB 0.115 63.346 63.200 0.051 0.000 0.766 163 S HN 0.714 nan 8.310 nan 0.000 0.533 164 L N 1.622 122.900 121.223 0.092 0.000 2.377 164 L HA 0.462 4.802 4.340 0.000 0.000 0.270 164 L C 0.476 177.400 176.870 0.091 0.000 0.991 164 L CA 0.021 54.908 54.840 0.078 0.000 0.851 164 L CB 1.233 43.354 42.059 0.103 0.000 1.218 164 L HN 0.010 nan 8.230 nan 0.000 0.420 165 S N 0.131 115.852 115.700 0.035 0.000 2.628 165 S HA 0.309 4.779 4.470 0.000 0.000 0.246 165 S C 0.595 175.180 174.600 -0.025 0.000 1.062 165 S CA -0.191 58.026 58.200 0.029 0.000 1.028 165 S CB 0.120 63.334 63.200 0.024 0.000 0.985 165 S HN 0.469 nan 8.310 nan 0.000 0.551 166 S N 1.473 117.143 115.700 -0.051 0.000 2.652 166 S HA 0.709 5.179 4.470 0.000 0.000 0.270 166 S C 0.877 175.396 174.600 -0.134 0.000 1.243 166 S CA 0.047 58.198 58.200 -0.082 0.000 0.999 166 S CB 0.516 63.679 63.200 -0.062 0.000 0.973 166 S HN 1.209 nan 8.310 nan 0.000 0.544 170 H N 1.689 120.721 119.070 -0.063 0.000 3.078 170 H HA 0.517 5.073 4.556 0.000 0.000 0.319 170 H C -0.816 174.340 175.328 -0.286 0.000 0.995 170 H CA -0.320 55.581 56.048 -0.246 0.000 1.417 170 H CB 2.168 31.757 29.762 -0.287 0.000 1.598 170 H HN 0.606 nan 8.280 nan 0.000 0.515 171 T N 5.163 119.612 114.554 -0.174 0.000 2.772 171 T HA 0.328 4.678 4.350 0.000 0.000 0.288 171 T C 0.228 174.809 174.700 -0.198 0.000 0.994 171 T CA -0.494 61.571 62.100 -0.058 0.000 0.951 171 T CB 0.127 69.016 68.868 0.034 0.000 0.933 171 T HN 0.147 nan 8.240 nan 0.000 0.447 172 F N 3.323 123.340 119.950 0.111 0.000 2.370 172 F HA 0.436 4.964 4.527 0.000 0.000 0.324 172 F C -1.785 174.063 175.800 0.080 0.000 1.116 172 F CA -2.627 55.425 58.000 0.087 0.000 1.123 172 F CB -0.115 38.931 39.000 0.076 0.000 1.238 172 F HN 0.312 nan 8.300 nan 0.000 0.536 173 P HA 0.180 nan 4.420 nan 0.000 0.268 173 P C -0.837 176.576 177.300 0.188 0.000 1.204 173 P CA -0.226 62.974 63.100 0.166 0.000 0.768 173 P CB 0.486 32.268 31.700 0.138 0.000 0.842 174 A N 2.974 125.895 122.820 0.169 0.000 2.425 174 A HA 0.454 4.774 4.320 0.000 0.000 0.242 174 A C 0.263 177.967 177.584 0.199 0.000 1.077 174 A CA -0.078 52.080 52.037 0.201 0.000 0.781 174 A CB -0.116 19.010 19.000 0.210 0.000 1.020 174 A HN 0.474 nan 8.150 nan 0.000 0.494 175 V N -0.331 119.695 119.914 0.187 0.000 2.960 175 V HA 0.759 4.879 4.120 0.000 0.000 0.315 175 V C -0.542 175.612 176.094 0.100 0.000 1.087 175 V CA -1.139 61.246 62.300 0.142 0.000 0.982 175 V CB 1.552 33.422 31.823 0.078 0.000 1.039 175 V HN 0.800 nan 8.190 nan 0.000 0.437 176 L N 2.618 123.851 121.223 0.016 0.000 2.265 176 L HA 0.563 4.903 4.340 0.000 0.000 0.288 176 L C -0.088 176.713 176.870 -0.115 0.000 1.058 176 L CA 0.429 55.174 54.840 -0.158 0.000 0.809 176 L CB 0.927 42.882 42.059 -0.173 0.000 1.179 176 L HN 1.000 nan 8.230 nan 0.000 0.429 177 Q N 4.196 123.910 119.800 -0.143 0.000 2.320 177 Q HA 0.507 4.847 4.340 0.000 0.000 0.268 177 Q C -0.197 175.738 176.000 -0.108 0.000 1.023 177 Q CA -0.157 55.592 55.803 -0.091 0.000 0.744 177 Q CB 1.217 29.924 28.738 -0.052 0.000 1.246 177 Q HN 0.873 nan 8.270 nan 0.000 0.462 182 L N 0.803 121.862 121.223 -0.274 0.000 2.322 182 L HA 0.495 4.835 4.340 0.000 0.000 0.269 182 L C -0.552 176.065 176.870 -0.421 0.000 1.012 182 L CA -1.034 53.643 54.840 -0.272 0.000 0.815 182 L CB 1.122 43.106 42.059 -0.125 0.000 1.295 182 L HN -0.220 nan 8.230 nan 0.000 0.438 183 Y N -0.174 119.919 120.300 -0.344 0.000 2.301 183 Y HA 0.427 4.977 4.550 0.000 0.000 0.325 183 Y C 0.372 175.957 175.900 -0.526 0.000 1.203 183 Y CA -0.253 57.510 58.100 -0.562 0.000 1.255 183 Y CB 1.571 39.417 38.460 -1.023 0.000 1.232 183 Y HN 0.385 nan 8.280 nan 0.000 0.501 184 T N 4.721 119.257 114.554 -0.029 0.000 2.921 184 T HA 0.605 4.955 4.350 0.000 0.000 0.297 184 T C -1.386 173.437 174.700 0.205 0.000 1.013 184 T CA -0.703 61.464 62.100 0.113 0.000 0.990 184 T CB 1.077 69.989 68.868 0.074 0.000 1.023 184 T HN 0.589 nan 8.240 nan 0.000 0.447 185 L N 2.368 123.757 121.223 0.276 0.000 2.415 185 L HA 0.924 5.264 4.340 0.000 0.000 0.256 185 L C -1.052 175.938 176.870 0.200 0.000 1.010 185 L CA -0.516 54.473 54.840 0.248 0.000 0.826 185 L CB 2.144 44.376 42.059 0.287 0.000 1.405 185 L HN 0.805 nan 8.230 nan 0.000 0.410 186 S N 1.211 117.050 115.700 0.232 0.000 2.588 186 S HA 0.787 5.257 4.470 0.000 0.000 0.275 186 S C -1.068 173.763 174.600 0.384 0.000 1.130 186 S CA -0.608 57.736 58.200 0.240 0.000 0.855 186 S CB 1.809 65.106 63.200 0.162 0.000 1.116 186 S HN 0.776 nan 8.310 nan 0.000 0.472 187 S N 0.757 116.678 115.700 0.370 0.000 2.540 187 S HA 0.803 5.273 4.470 0.000 0.000 0.275 187 S C -0.984 173.926 174.600 0.516 0.000 1.123 187 S CA -0.337 58.138 58.200 0.458 0.000 0.907 187 S CB 1.411 64.852 63.200 0.401 0.000 1.081 187 S HN 1.580 nan 8.310 nan 0.000 0.476 188 S N 2.390 118.345 115.700 0.424 0.000 2.513 188 S HA 0.821 5.291 4.470 0.000 0.000 0.299 188 S C -1.004 173.561 174.600 -0.059 0.000 1.087 188 S CA -0.721 57.602 58.200 0.205 0.000 1.012 188 S CB 1.513 64.856 63.200 0.239 0.000 1.044 188 S HN 0.995 nan 8.310 nan 0.000 0.485 189 V N 2.326 121.982 119.914 -0.431 0.000 2.588 189 V HA 0.739 4.859 4.120 0.000 0.000 0.304 189 V C -0.943 174.893 176.094 -0.429 0.000 1.042 189 V CA -0.092 61.819 62.300 -0.648 0.000 0.877 189 V CB 2.133 33.105 31.823 -1.419 0.000 0.996 189 V HN 1.135 nan 8.190 nan 0.000 0.425 190 T N 6.446 120.828 114.554 -0.287 0.000 2.792 190 T HA 0.709 5.059 4.350 0.000 0.000 0.280 190 T C -0.444 174.157 174.700 -0.165 0.000 0.990 190 T CA -0.303 61.684 62.100 -0.189 0.000 0.960 190 T CB 1.345 70.154 68.868 -0.098 0.000 0.939 190 T HN 1.067 nan 8.240 nan 0.000 0.439 191 V N 0.409 120.244 119.914 -0.132 0.000 3.167 191 V HA 0.765 4.885 4.120 0.000 0.000 0.310 191 V C 0.024 176.104 176.094 -0.023 0.000 1.207 191 V CA -1.096 61.159 62.300 -0.075 0.000 1.059 191 V CB 1.528 33.313 31.823 -0.063 0.000 1.079 191 V HN 0.718 nan 8.190 nan 0.000 0.446 192 T N 1.175 115.731 114.554 0.003 0.000 2.918 192 T HA 0.190 4.540 4.350 0.000 0.000 0.302 192 T C 1.331 176.064 174.700 0.054 0.000 1.045 192 T CA 0.545 62.658 62.100 0.021 0.000 1.114 192 T CB 1.219 70.098 68.868 0.018 0.000 0.965 192 T HN 0.870 nan 8.240 nan 0.000 0.540 193 S N 1.597 117.330 115.700 0.056 0.000 2.440 193 S HA -0.069 4.401 4.470 0.000 0.000 0.238 193 S C 1.449 176.094 174.600 0.076 0.000 1.010 193 S CA 0.680 58.930 58.200 0.083 0.000 0.972 193 S CB -0.207 63.030 63.200 0.062 0.000 0.774 193 S HN 0.870 nan 8.310 nan 0.000 0.501 197 W N 4.660 125.950 121.300 -0.016 0.000 2.736 197 W HA 0.655 5.315 4.660 0.000 0.000 0.335 197 W C -2.782 173.734 176.519 -0.005 0.000 1.059 197 W CA -1.956 55.383 57.345 -0.010 0.000 1.226 197 W CB 1.500 30.948 29.460 -0.020 0.000 1.416 197 W HN -0.123 nan 8.180 nan 0.000 0.505 201 Q N 1.918 121.702 119.800 -0.025 0.000 2.274 201 Q HA 0.676 5.016 4.340 0.000 0.000 0.260 201 Q C -0.531 175.529 176.000 0.099 0.000 0.974 201 Q CA -0.141 55.685 55.803 0.038 0.000 0.876 201 Q CB 1.719 30.500 28.738 0.072 0.000 1.297 201 Q HN 0.273 nan 8.270 nan 0.000 0.446 202 S N 3.256 119.018 115.700 0.102 0.000 2.562 202 S HA 0.331 4.801 4.470 0.000 0.000 0.281 202 S C -0.339 174.410 174.600 0.249 0.000 1.333 202 S CA -0.190 58.110 58.200 0.167 0.000 1.052 202 S CB 0.159 63.428 63.200 0.114 0.000 0.884 202 S HN 0.540 nan 8.310 nan 0.000 0.506 203 I N 3.837 124.611 120.570 0.340 0.000 2.500 203 I HA 0.285 4.455 4.170 0.000 0.000 0.286 203 I C -0.107 176.204 176.117 0.324 0.000 1.063 203 I CA -0.363 61.122 61.300 0.308 0.000 1.062 203 I CB 2.153 40.286 38.000 0.223 0.000 1.223 203 I HN 0.563 nan 8.210 nan 0.000 0.435 207 N N 3.570 122.057 118.700 -0.355 0.000 2.407 207 N HA 0.675 5.415 4.740 0.000 0.000 0.277 207 N C -1.123 174.244 175.510 -0.239 0.000 0.995 207 N CA -0.592 52.327 53.050 -0.219 0.000 0.903 207 N CB 2.022 40.421 38.487 -0.147 0.000 1.218 207 N HN 0.470 nan 8.380 nan 0.000 0.487 208 V N 1.118 120.914 119.914 -0.197 0.000 2.444 208 V HA 0.781 4.901 4.120 0.000 0.000 0.294 208 V C -0.326 175.682 176.094 -0.143 0.000 1.022 208 V CA -0.840 61.343 62.300 -0.196 0.000 0.850 208 V CB 1.263 32.952 31.823 -0.223 0.000 0.992 208 V HN 0.802 nan 8.190 nan 0.000 0.426 209 A N 3.293 126.036 122.820 -0.128 0.000 2.317 209 A HA 0.699 5.019 4.320 0.000 0.000 0.327 209 A C -0.529 177.025 177.584 -0.050 0.000 1.178 209 A CA -0.470 51.518 52.037 -0.081 0.000 0.817 209 A CB 0.640 19.594 19.000 -0.078 0.000 1.189 209 A HN 0.978 nan 8.150 nan 0.000 0.489 210 H N 4.297 123.280 119.070 -0.145 0.000 2.791 210 H HA 0.267 4.823 4.556 0.000 0.000 0.272 210 H C -2.261 173.015 175.328 -0.088 0.000 1.188 210 H CA -1.869 54.092 56.048 -0.146 0.000 1.436 210 H CB 1.598 31.274 29.762 -0.143 0.000 1.467 210 H HN 0.388 nan 8.280 nan 0.000 0.500 211 P HA -0.219 nan 4.420 nan 0.000 0.215 211 P C 1.437 178.568 177.300 -0.281 0.000 1.163 211 P CA 2.227 65.194 63.100 -0.222 0.000 0.894 211 P CB 0.193 31.782 31.700 -0.184 0.000 0.791 212 A N -0.287 122.240 122.820 -0.488 0.000 1.986 212 A HA -0.203 4.117 4.320 0.000 0.000 0.220 212 A C 2.111 179.575 177.584 -0.199 0.000 1.171 212 A CA 2.451 54.274 52.037 -0.357 0.000 0.640 212 A CB -1.430 17.323 19.000 -0.412 0.000 0.811 212 A HN 0.384 nan 8.150 nan 0.000 0.451 213 S N -2.322 113.267 115.700 -0.185 0.000 2.568 213 S HA 0.312 4.782 4.470 0.000 0.000 0.232 213 S C 0.515 175.123 174.600 0.013 0.000 0.975 213 S CA 0.679 58.900 58.200 0.034 0.000 0.949 213 S CB -0.268 63.076 63.200 0.241 0.000 0.829 213 S HN 0.692 nan 8.310 nan 0.000 0.479 214 S N 1.663 117.340 115.700 -0.040 0.000 3.549 214 S HA -0.134 4.336 4.470 0.000 0.000 0.366 214 S C 0.348 174.944 174.600 -0.006 0.000 1.012 214 S CA 1.023 59.206 58.200 -0.028 0.000 1.141 214 S CB -2.349 60.840 63.200 -0.020 0.000 0.910 214 S HN 1.141 nan 8.310 nan 0.000 0.471 215 T N -1.658 112.901 114.554 0.009 0.000 2.908 215 T HA 0.764 5.115 4.350 0.000 0.000 0.290 215 T C -0.883 173.812 174.700 -0.007 0.000 1.034 215 T CA -0.931 61.176 62.100 0.012 0.000 1.010 215 T CB 2.560 71.450 68.868 0.036 0.000 1.068 215 T HN 0.287 nan 8.240 nan 0.000 0.481 216 K N 1.778 122.163 120.400 -0.024 0.000 2.656 216 K HA 0.543 4.863 4.320 0.000 0.000 0.253 216 K C -1.229 175.343 176.600 -0.048 0.000 1.002 216 K CA -0.774 55.487 56.287 -0.044 0.000 0.880 216 K CB 1.684 34.158 32.500 -0.044 0.000 1.232 216 K HN 0.792 nan 8.250 nan 0.000 0.456 217 V N -0.585 119.289 119.914 -0.067 0.000 2.919 217 V HA 0.688 4.808 4.120 0.000 0.000 0.316 217 V C -0.902 175.145 176.094 -0.077 0.000 1.077 217 V CA -0.748 61.514 62.300 -0.063 0.000 0.977 217 V CB 1.975 33.758 31.823 -0.067 0.000 1.039 217 V HN 0.619 nan 8.190 nan 0.000 0.441 218 D N 1.427 121.795 120.400 -0.054 0.000 2.350 218 D HA 0.708 5.348 4.640 0.000 0.000 0.245 218 D C -0.872 175.410 176.300 -0.030 0.000 1.036 218 D CA -0.348 53.621 54.000 -0.051 0.000 0.848 218 D CB 2.167 42.953 40.800 -0.023 0.000 1.307 218 D HN 0.664 nan 8.370 nan 0.000 0.469 219 K N 1.082 121.465 120.400 -0.029 0.000 2.613 219 K HA 0.224 4.544 4.320 0.000 0.000 0.248 219 K C -0.854 175.787 176.600 0.069 0.000 0.959 219 K CA -0.641 55.656 56.287 0.017 0.000 0.855 219 K CB 1.302 33.803 32.500 0.002 0.000 1.143 219 K HN 0.182 nan 8.250 nan 0.000 0.437 220 K N 5.118 125.578 120.400 0.100 0.000 2.298 220 K HA 0.239 4.559 4.320 0.000 0.000 0.280 220 K C -0.028 176.690 176.600 0.196 0.000 1.032 220 K CA -0.494 55.885 56.287 0.155 0.000 0.958 220 K CB 0.520 33.101 32.500 0.136 0.000 0.978 220 K HN 0.433 nan 8.250 nan 0.000 0.472 221 I N 0.000 120.731 120.570 0.269 0.000 2.984 221 I HA 0.000 4.170 4.170 0.000 0.000 0.288 221 I CA 0.000 61.466 61.300 0.277 0.000 1.566 221 I CB 0.000 38.092 38.000 0.153 0.000 1.214 221 I HN 0.000 nan 8.210 nan 0.000 0.494