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 1yek_1_H DATA FIRST_RESID 1 DATA SEQUENCE EMQLQQSGAE LLRPGTSVKL ScKTSGYIFT SYWIHWVKQR SGQGLEWIAR DATA SEQUENCE IPGTGSTYYN EKFKGKATLT ADKSSSTAYM QLKSEDSAVY FcTRWGFIPM DATA SEQUENCE DYWGQGTLVT VSSAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLXTWXXXXN SGSLSSGXVH TFPAVLQSXX DLYTLSSSVT VTSSXTWPXS DATA SEQUENCE QSITXcNVAH PASSTKVDKK IEP 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 0.000 176.509 176.600 -0.152 0.000 1.382 1 E CA 0.000 56.352 56.400 -0.079 0.000 0.976 1 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 2 M N 1.978 121.358 119.600 -0.366 0.000 2.228 2 M HA 0.323 4.803 4.480 -0.000 0.000 0.351 2 M C -0.226 175.875 176.300 -0.331 0.000 1.233 2 M CA 0.715 55.729 55.300 -0.478 0.000 1.129 2 M CB 0.449 32.279 32.600 -1.283 0.000 1.604 2 M HN 0.516 nan 8.290 nan 0.000 0.457 3 Q N 2.314 122.038 119.800 -0.125 0.000 2.268 3 Q HA 0.567 4.907 4.340 -0.000 0.000 0.266 3 Q C -1.803 174.208 176.000 0.018 0.000 1.006 3 Q CA -0.581 55.201 55.803 -0.035 0.000 0.824 3 Q CB 2.070 30.792 28.738 -0.026 0.000 1.306 3 Q HN 0.445 nan 8.270 nan 0.000 0.424 4 L N 2.877 124.132 121.223 0.054 0.000 2.298 4 L HA 0.423 4.763 4.340 -0.000 0.000 0.284 4 L C -0.837 176.061 176.870 0.047 0.000 1.013 4 L CA -0.293 54.580 54.840 0.055 0.000 0.824 4 L CB 1.630 43.735 42.059 0.077 0.000 1.221 4 L HN 0.501 nan 8.230 nan 0.000 0.418 5 Q N 2.855 122.664 119.800 0.014 0.000 2.347 5 Q HA 0.527 4.867 4.340 -0.000 0.000 0.262 5 Q C -0.878 175.133 176.000 0.019 0.000 0.980 5 Q CA -0.245 55.570 55.803 0.019 0.000 0.867 5 Q CB 1.869 30.606 28.738 -0.002 0.000 1.242 5 Q HN 0.454 nan 8.270 nan 0.000 0.453 6 Q N 0.593 120.420 119.800 0.046 0.000 2.205 6 Q HA 0.530 4.870 4.340 -0.000 0.000 0.249 6 Q C -0.197 175.839 176.000 0.060 0.000 0.948 6 Q CA -0.710 55.131 55.803 0.065 0.000 0.895 6 Q CB 1.525 30.317 28.738 0.090 0.000 1.249 6 Q HN 0.756 nan 8.270 nan 0.000 0.458 7 S N -0.003 115.744 115.700 0.079 0.000 2.596 7 S HA 0.349 4.819 4.470 -0.000 0.000 0.260 7 S C 0.538 175.167 174.600 0.048 0.000 1.336 7 S CA -0.585 57.652 58.200 0.062 0.000 0.993 7 S CB 0.469 63.716 63.200 0.078 0.000 0.923 7 S HN 0.709 nan 8.310 nan 0.000 0.567 8 G N -0.302 108.515 108.800 0.029 0.000 2.634 8 G HA2 0.499 4.459 3.960 -0.000 0.000 0.255 8 G HA3 0.499 4.459 3.960 -0.000 0.000 0.255 8 G C 0.242 175.149 174.900 0.012 0.000 1.205 8 G CA -0.509 44.599 45.100 0.013 0.000 0.884 8 G HN 1.211 nan 8.290 nan 0.000 0.549 9 A N 0.026 122.845 122.820 -0.002 0.000 2.555 9 A HA 0.425 4.745 4.320 -0.000 0.000 0.233 9 A C 0.390 177.972 177.584 -0.004 0.000 1.060 9 A CA 0.371 52.406 52.037 -0.004 0.000 0.759 9 A CB 0.164 19.149 19.000 -0.025 0.000 0.995 9 A HN 0.579 nan 8.150 nan 0.000 0.506 10 E N 0.839 121.044 120.200 0.009 0.000 2.266 10 E HA 0.414 4.764 4.350 -0.000 0.000 0.268 10 E C -1.391 175.220 176.600 0.018 0.000 0.879 10 E CA -0.608 55.798 56.400 0.010 0.000 0.762 10 E CB 2.270 31.979 29.700 0.014 0.000 1.199 10 E HN 0.582 nan 8.360 nan 0.000 0.422 11 L N 4.200 125.435 121.223 0.019 0.000 2.298 11 L HA 0.385 4.725 4.340 -0.000 0.000 0.284 11 L C -1.585 175.320 176.870 0.058 0.000 1.013 11 L CA -0.723 54.145 54.840 0.047 0.000 0.824 11 L CB 0.598 42.687 42.059 0.050 0.000 1.221 11 L HN 0.272 nan 8.230 nan 0.000 0.418 12 L N 4.788 126.053 121.223 0.070 0.000 2.354 12 L HA 0.611 4.951 4.340 -0.000 0.000 0.269 12 L C -0.047 176.864 176.870 0.068 0.000 1.005 12 L CA -0.780 54.093 54.840 0.056 0.000 0.819 12 L CB 1.729 43.811 42.059 0.038 0.000 1.311 12 L HN 0.584 nan 8.230 nan 0.000 0.423 13 R N 1.649 122.181 120.500 0.052 0.000 2.410 13 R HA 0.406 4.746 4.340 -0.000 0.000 0.288 13 R C -2.268 174.055 176.300 0.039 0.000 1.051 13 R CA -2.369 53.760 56.100 0.049 0.000 1.021 13 R CB 0.043 30.365 30.300 0.037 0.000 1.032 13 R HN 0.268 nan 8.270 nan 0.000 0.481 14 P HA 0.012 nan 4.420 nan 0.000 0.264 14 P C 0.676 177.988 177.300 0.020 0.000 1.183 14 P CA 1.012 64.130 63.100 0.031 0.000 0.763 14 P CB 0.486 32.202 31.700 0.028 0.000 0.807 15 G N 1.281 110.091 108.800 0.016 0.000 2.199 15 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.254 15 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.254 15 G C 0.494 175.395 174.900 0.003 0.000 0.982 15 G CA 0.522 45.627 45.100 0.008 0.000 0.632 15 G HN 0.800 nan 8.290 nan 0.000 0.529 16 T N -2.198 112.359 114.554 0.005 0.000 2.888 16 T HA 0.753 5.103 4.350 -0.000 0.000 0.283 16 T C 0.287 174.980 174.700 -0.011 0.000 1.013 16 T CA 0.499 62.598 62.100 -0.003 0.000 0.938 16 T CB 2.032 70.901 68.868 0.002 0.000 1.298 16 T HN 1.091 nan 8.240 nan 0.000 0.580 17 S N -0.993 114.695 115.700 -0.021 0.000 2.634 17 S HA 0.763 5.233 4.470 -0.000 0.000 0.296 17 S C -1.126 173.448 174.600 -0.043 0.000 1.104 17 S CA -0.548 57.630 58.200 -0.037 0.000 0.920 17 S CB 1.095 64.269 63.200 -0.043 0.000 1.111 17 S HN 1.231 nan 8.310 nan 0.000 0.493 18 V N 0.848 120.722 119.914 -0.067 0.000 3.049 18 V HA 0.706 4.826 4.120 -0.000 0.000 0.309 18 V C -1.015 175.023 176.094 -0.094 0.000 1.148 18 V CA -1.051 61.207 62.300 -0.070 0.000 0.990 18 V CB 1.649 33.426 31.823 -0.076 0.000 1.039 18 V HN 0.911 nan 8.190 nan 0.000 0.430 19 K N 2.828 123.188 120.400 -0.065 0.000 2.394 19 K HA 0.725 5.045 4.320 -0.000 0.000 0.260 19 K C -1.355 175.249 176.600 0.006 0.000 0.967 19 K CA -0.645 55.610 56.287 -0.053 0.000 0.855 19 K CB 1.443 33.914 32.500 -0.049 0.000 1.101 19 K HN 0.815 nan 8.250 nan 0.000 0.433 20 L N 2.900 124.106 121.223 -0.028 0.000 2.343 20 L HA 0.458 4.797 4.340 -0.000 0.000 0.275 20 L C 0.109 177.105 176.870 0.211 0.000 1.056 20 L CA -0.773 54.101 54.840 0.056 0.000 0.804 20 L CB 1.743 43.793 42.059 -0.015 0.000 1.203 20 L HN 0.734 nan 8.230 nan 0.000 0.440 21 S N 0.354 116.197 115.700 0.239 0.000 2.566 21 S HA 0.557 5.027 4.470 -0.000 0.000 0.298 21 S C -0.802 173.894 174.600 0.160 0.000 1.083 21 S CA -0.807 57.475 58.200 0.137 0.000 0.978 21 S CB 1.949 65.163 63.200 0.024 0.000 1.073 21 S HN 0.712 nan 8.310 nan 0.000 0.491 22 c N 3.251 121.879 118.600 0.046 0.000 2.654 22 c HA 0.570 5.140 4.570 -0.000 0.000 0.315 22 c C -0.341 173.688 174.090 -0.100 0.000 1.054 22 c CA -0.584 55.741 56.329 -0.006 0.000 1.419 22 c CB -0.698 41.760 42.510 -0.088 0.000 1.889 22 c HN 1.062 nan 8.230 nan 0.000 0.447 23 K N 4.125 124.458 120.400 -0.112 0.000 2.297 23 K HA 0.512 4.832 4.320 -0.000 0.000 0.286 23 K C 0.472 176.991 176.600 -0.136 0.000 1.053 23 K CA 0.221 56.407 56.287 -0.169 0.000 0.940 23 K CB 0.850 33.271 32.500 -0.132 0.000 1.019 23 K HN 0.829 nan 8.250 nan 0.000 0.475 24 T N 0.197 114.620 114.554 -0.218 0.000 2.952 24 T HA 0.644 4.994 4.350 -0.000 0.000 0.286 24 T C -0.394 174.184 174.700 -0.204 0.000 1.024 24 T CA -0.688 61.333 62.100 -0.132 0.000 1.029 24 T CB 1.534 70.384 68.868 -0.029 0.000 1.094 24 T HN 0.613 nan 8.240 nan 0.000 0.515 25 S N -0.881 114.745 115.700 -0.124 0.000 2.588 25 S HA 0.686 5.156 4.470 -0.000 0.000 0.269 25 S C 0.680 175.243 174.600 -0.061 0.000 1.157 25 S CA -0.216 57.902 58.200 -0.136 0.000 0.824 25 S CB 0.911 64.052 63.200 -0.099 0.000 1.126 25 S HN 2.398 nan 8.310 nan 0.000 0.464 26 G N -0.064 108.698 108.800 -0.063 0.000 2.179 26 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.260 26 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.260 26 G C -0.257 174.699 174.900 0.094 0.000 0.977 26 G CA 1.111 46.207 45.100 -0.007 0.000 0.641 26 G HN 2.207 nan 8.290 nan 0.000 0.533 27 Y N -2.109 118.165 120.300 -0.044 0.000 2.689 27 Y HA 0.704 5.254 4.550 -0.000 0.000 0.333 27 Y C -0.326 175.634 175.900 0.099 0.000 1.208 27 Y CA -2.332 55.773 58.100 0.009 0.000 1.055 27 Y CB 0.599 39.023 38.460 -0.060 0.000 1.304 27 Y HN 0.124 nan 8.280 nan 0.000 0.455 28 I N 3.952 124.644 120.570 0.204 0.000 2.460 28 I HA 0.006 4.176 4.170 -0.000 0.000 0.297 28 I C 0.851 177.043 176.117 0.125 0.000 1.139 28 I CA 0.256 61.632 61.300 0.126 0.000 1.340 28 I CB -0.072 38.038 38.000 0.182 0.000 1.444 28 I HN 0.741 nan 8.210 nan 0.000 0.557 29 F N 5.467 125.231 119.950 -0.309 0.000 2.087 29 F HA -0.317 4.210 4.527 -0.000 0.000 0.299 29 F C 2.618 178.425 175.800 0.012 0.000 1.100 29 F CA 2.418 60.258 58.000 -0.266 0.000 1.226 29 F CB -0.366 38.479 39.000 -0.259 0.000 0.983 29 F HN 0.571 nan 8.300 nan 0.000 0.479 30 T N -3.362 111.143 114.554 -0.081 0.000 3.113 30 T HA -0.034 4.316 4.350 -0.000 0.000 0.263 30 T C 1.717 176.316 174.700 -0.169 0.000 1.143 30 T CA 1.063 63.044 62.100 -0.199 0.000 1.090 30 T CB -0.517 68.295 68.868 -0.094 0.000 0.922 30 T HN 0.215 nan 8.240 nan 0.000 0.521 31 S N 0.054 115.719 115.700 -0.057 0.000 2.556 31 S HA 0.345 4.815 4.470 -0.000 0.000 0.216 31 S C -0.680 173.689 174.600 -0.386 0.000 0.970 31 S CA -0.550 57.527 58.200 -0.205 0.000 0.912 31 S CB -0.124 62.937 63.200 -0.232 0.000 0.790 31 S HN 0.622 nan 8.310 nan 0.000 0.504 32 Y N -1.117 119.185 120.300 0.002 0.000 2.553 32 Y HA 0.445 4.995 4.550 -0.000 0.000 0.347 32 Y C -0.782 175.130 175.900 0.020 0.000 1.019 32 Y CA -1.781 56.364 58.100 0.075 0.000 1.032 32 Y CB 0.785 39.335 38.460 0.149 0.000 1.284 32 Y HN 0.108 nan 8.280 nan 0.000 0.466 33 W N 3.125 124.588 121.300 0.272 0.000 2.218 33 W HA 0.537 5.197 4.660 -0.000 0.000 0.326 33 W C -0.525 176.148 176.519 0.257 0.000 1.276 33 W CA -0.006 57.459 57.345 0.201 0.000 1.210 33 W CB 0.450 30.041 29.460 0.219 0.000 1.143 33 W HN 0.163 nan 8.180 nan 0.000 0.563 34 I N 3.737 124.543 120.570 0.394 0.000 2.378 34 I HA 0.215 4.385 4.170 -0.000 0.000 0.291 34 I C 0.102 176.387 176.117 0.279 0.000 0.992 34 I CA -0.836 60.638 61.300 0.291 0.000 1.154 34 I CB 1.028 39.136 38.000 0.179 0.000 1.315 34 I HN 0.366 nan 8.210 nan 0.000 0.448 35 H N 4.159 123.275 119.070 0.077 0.000 2.567 35 H HA 0.342 4.898 4.556 -0.000 0.000 0.345 35 H C -1.503 173.760 175.328 -0.109 0.000 1.169 35 H CA -0.607 55.508 56.048 0.112 0.000 1.227 35 H CB 2.144 32.012 29.762 0.177 0.000 1.607 35 H HN 0.460 nan 8.280 nan 0.000 0.534 36 W N 1.061 122.361 121.300 -0.001 0.000 2.656 36 W HA 0.464 5.124 4.660 0.000 0.000 0.327 36 W C -0.937 175.530 176.519 -0.088 0.000 1.041 36 W CA -0.415 56.922 57.345 -0.013 0.000 1.229 36 W CB 1.663 31.087 29.460 -0.061 0.000 1.397 36 W HN 0.159 nan 8.180 nan 0.000 0.479 37 V N 3.029 123.128 119.914 0.309 0.000 2.823 37 V HA 0.510 4.630 4.120 -0.000 0.000 0.312 37 V C -0.537 175.724 176.094 0.279 0.000 1.072 37 V CA -1.525 60.935 62.300 0.267 0.000 0.937 37 V CB 2.015 34.077 31.823 0.398 0.000 1.013 37 V HN 0.411 nan 8.190 nan 0.000 0.430 38 K N 3.033 123.500 120.400 0.113 0.000 2.270 38 K HA 0.644 4.964 4.320 -0.000 0.000 0.255 38 K C -1.035 175.573 176.600 0.014 0.000 0.936 38 K CA -0.594 55.633 56.287 -0.101 0.000 0.809 38 K CB 1.970 34.355 32.500 -0.190 0.000 1.131 38 K HN 0.767 nan 8.250 nan 0.000 0.427 39 Q N 3.987 123.761 119.800 -0.043 0.000 2.310 39 Q HA 0.322 4.662 4.340 -0.000 0.000 0.270 39 Q C -1.354 174.634 176.000 -0.020 0.000 1.025 39 Q CA -0.725 55.112 55.803 0.057 0.000 0.772 39 Q CB 1.547 30.415 28.738 0.217 0.000 1.253 39 Q HN 0.543 nan 8.270 nan 0.000 0.450 40 R N 1.260 121.769 120.500 0.015 0.000 2.664 40 R HA 0.279 4.619 4.340 -0.000 0.000 0.286 40 R C 0.519 176.841 176.300 0.037 0.000 0.967 40 R CA 0.457 56.568 56.100 0.017 0.000 0.933 40 R CB 1.430 31.750 30.300 0.035 0.000 1.146 40 R HN 1.059 nan 8.270 nan 0.000 0.468 41 S N -0.523 115.200 115.700 0.039 0.000 2.916 41 S HA -0.307 4.163 4.470 -0.000 0.000 0.306 41 S C 0.760 175.387 174.600 0.046 0.000 1.312 41 S CA 1.188 59.416 58.200 0.046 0.000 1.131 41 S CB -1.567 61.661 63.200 0.047 0.000 1.312 41 S HN 1.256 nan 8.310 nan 0.000 0.734 42 G N 1.699 110.526 108.800 0.046 0.000 2.178 42 G HA2 0.134 4.094 3.960 -0.000 0.000 0.147 42 G HA3 0.134 4.094 3.960 -0.000 0.000 0.147 42 G C -0.762 174.166 174.900 0.046 0.000 1.245 42 G CA -0.145 44.983 45.100 0.046 0.000 1.275 42 G HN 1.291 nan 8.290 nan 0.000 0.491 43 Q N 0.955 120.776 119.800 0.035 0.000 2.580 43 Q HA 0.477 4.817 4.340 -0.000 0.000 0.232 43 Q C 0.376 176.399 176.000 0.038 0.000 1.326 43 Q CA 0.352 56.173 55.803 0.030 0.000 0.887 43 Q CB -0.064 28.685 28.738 0.018 0.000 1.617 43 Q HN 1.571 nan 8.270 nan 0.000 0.554 44 G N 3.549 112.379 108.800 0.050 0.000 3.298 44 G HA2 0.363 4.323 3.960 -0.000 0.000 0.303 44 G HA3 0.363 4.323 3.960 -0.000 0.000 0.303 44 G C -0.830 174.115 174.900 0.076 0.000 1.668 44 G CA -0.599 44.536 45.100 0.059 0.000 0.733 44 G HN 0.449 nan 8.290 nan 0.000 0.453 45 L N 1.001 122.274 121.223 0.083 0.000 2.312 45 L HA 0.639 4.979 4.340 -0.000 0.000 0.281 45 L C 0.147 177.102 176.870 0.141 0.000 1.070 45 L CA -0.496 54.411 54.840 0.111 0.000 0.805 45 L CB 1.747 43.866 42.059 0.098 0.000 1.174 45 L HN 0.347 nan 8.230 nan 0.000 0.434 46 E N 1.507 121.810 120.200 0.171 0.000 2.314 46 E HA 0.181 4.531 4.350 -0.000 0.000 0.272 46 E C -1.813 174.924 176.600 0.229 0.000 0.884 46 E CA -0.762 55.774 56.400 0.226 0.000 0.753 46 E CB 2.599 32.472 29.700 0.288 0.000 1.213 46 E HN 0.427 nan 8.360 nan 0.000 0.432 47 W N 4.715 126.075 121.300 0.100 0.000 2.338 47 W HA 0.351 5.011 4.660 -0.000 0.000 0.307 47 W C -0.236 176.320 176.519 0.062 0.000 1.167 47 W CA -0.188 57.192 57.345 0.058 0.000 1.208 47 W CB 0.425 29.890 29.460 0.009 0.000 1.228 47 W HN 0.619 nan 8.180 nan 0.000 0.499 48 I N 4.268 124.335 120.570 -0.837 0.000 2.499 48 I HA 0.354 4.524 4.170 -0.000 0.000 0.243 48 I C 1.087 176.576 176.117 -1.047 0.000 1.085 48 I CA 0.593 61.347 61.300 -0.910 0.000 1.422 48 I CB -0.381 37.136 38.000 -0.804 0.000 1.165 48 I HN 0.485 nan 8.210 nan 0.000 0.440 49 A N 0.543 122.595 122.820 -1.280 0.000 2.515 49 A HA 0.734 5.054 4.320 -0.000 0.000 0.292 49 A C -1.340 175.972 177.584 -0.452 0.000 1.065 49 A CA -0.717 50.736 52.037 -0.974 0.000 0.641 49 A CB 1.163 19.765 19.000 -0.663 0.000 1.306 49 A HN 0.276 nan 8.150 nan 0.000 0.441 50 R N 0.227 120.660 120.500 -0.111 0.000 2.698 50 R HA 0.895 5.235 4.340 -0.000 0.000 0.275 50 R C -0.943 175.556 176.300 0.332 0.000 1.001 50 R CA -0.585 55.570 56.100 0.092 0.000 0.896 50 R CB 1.664 31.849 30.300 -0.192 0.000 1.218 50 R HN 0.989 nan 8.270 nan 0.000 0.462 51 I N 0.656 121.471 120.570 0.409 0.000 3.850 51 I HA 0.585 4.755 4.170 -0.000 0.000 0.272 51 I C -2.426 173.619 176.117 -0.121 0.000 1.109 51 I CA -2.115 59.312 61.300 0.213 0.000 1.282 51 I CB 2.909 40.971 38.000 0.104 0.000 1.337 51 I HN 0.544 nan 8.210 nan 0.000 0.438 52 P HA 0.244 nan 4.420 nan 0.000 0.501 52 P C 0.801 177.923 177.300 -0.298 0.000 1.067 52 P CA 0.514 63.361 63.100 -0.420 0.000 2.185 52 P CB 0.843 31.987 31.700 -0.927 0.000 1.236 53 G N 0.618 109.228 108.800 -0.317 0.000 2.469 53 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 53 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 53 G C 1.339 176.147 174.900 -0.154 0.000 1.150 53 G CA 2.302 47.279 45.100 -0.206 0.000 0.763 53 G HN 0.413 nan 8.290 nan 0.000 0.561 54 T N -4.476 109.967 114.554 -0.185 0.000 2.971 54 T HA 0.419 4.769 4.350 -0.000 0.000 0.252 54 T C 1.815 176.453 174.700 -0.103 0.000 1.022 54 T CA 0.897 62.923 62.100 -0.123 0.000 0.980 54 T CB 0.516 69.318 68.868 -0.111 0.000 1.044 54 T HN 1.467 nan 8.240 nan 0.000 0.501 55 G N 1.296 110.014 108.800 -0.137 0.000 2.157 55 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.248 55 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.248 55 G C 0.160 175.013 174.900 -0.078 0.000 0.979 55 G CA 0.285 45.334 45.100 -0.084 0.000 0.650 55 G HN 0.967 nan 8.290 nan 0.000 0.529 56 S N 0.775 116.404 115.700 -0.118 0.000 2.549 56 S HA 0.619 5.089 4.470 -0.000 0.000 0.279 56 S C 0.629 175.228 174.600 -0.002 0.000 1.321 56 S CA 1.244 59.405 58.200 -0.064 0.000 1.054 56 S CB 0.639 63.842 63.200 0.005 0.000 0.899 56 S HN 1.592 nan 8.310 nan 0.000 0.497 57 T N 2.482 116.994 114.554 -0.071 0.000 2.903 57 T HA 0.674 5.024 4.350 -0.000 0.000 0.299 57 T C -1.545 172.956 174.700 -0.332 0.000 1.093 57 T CA -0.679 61.387 62.100 -0.057 0.000 1.002 57 T CB 0.978 69.753 68.868 -0.155 0.000 1.127 57 T HN 0.538 nan 8.240 nan 0.000 0.488 58 Y N -0.047 120.225 120.300 -0.047 0.000 2.457 58 Y HA 0.656 5.206 4.550 -0.000 0.000 0.343 58 Y C -1.071 174.748 175.900 -0.135 0.000 0.994 58 Y CA -1.072 57.053 58.100 0.040 0.000 1.031 58 Y CB 2.025 40.555 38.460 0.116 0.000 1.246 58 Y HN 0.716 nan 8.280 nan 0.000 0.449 59 Y N 0.772 121.234 120.300 0.270 0.000 2.524 59 Y HA 0.314 4.864 4.550 0.000 0.000 0.344 59 Y C -0.008 176.041 175.900 0.249 0.000 1.012 59 Y CA -1.426 56.764 58.100 0.150 0.000 1.068 59 Y CB 1.427 39.947 38.460 0.100 0.000 1.249 59 Y HN 0.544 nan 8.280 nan 0.000 0.468 60 N N 1.855 120.787 118.700 0.387 0.000 2.475 60 N HA -0.045 4.695 4.740 -0.000 0.000 0.267 60 N C 0.960 176.679 175.510 0.348 0.000 1.169 60 N CA 0.290 53.613 53.050 0.454 0.000 0.947 60 N CB 1.176 39.977 38.487 0.523 0.000 1.061 60 N HN 0.831 nan 8.380 nan 0.000 0.466 61 E N 3.908 124.252 120.200 0.241 0.000 2.136 61 E HA -0.251 4.099 4.350 -0.000 0.000 0.202 61 E C 1.018 177.645 176.600 0.046 0.000 1.019 61 E CA 1.849 58.328 56.400 0.132 0.000 0.819 61 E CB 0.083 29.839 29.700 0.093 0.000 0.739 61 E HN 0.664 nan 8.360 nan 0.000 0.458 62 K N -1.162 119.227 120.400 -0.019 0.000 2.160 62 K HA -0.167 4.152 4.320 -0.000 0.000 0.206 62 K C 1.438 177.787 176.600 -0.418 0.000 1.047 62 K CA 1.413 57.537 56.287 -0.272 0.000 0.930 62 K CB -0.231 31.969 32.500 -0.499 0.000 0.720 62 K HN 0.234 nan 8.250 nan 0.000 0.450 63 F N 1.028 121.009 119.950 0.052 0.000 2.727 63 F HA 0.137 4.664 4.527 0.000 0.000 0.302 63 F C 0.299 176.066 175.800 -0.054 0.000 1.097 63 F CA -0.197 57.819 58.000 0.027 0.000 1.330 63 F CB 0.154 39.192 39.000 0.062 0.000 1.084 63 F HN -0.321 nan 8.300 nan 0.000 0.578 64 K N 0.491 120.903 120.400 0.020 0.000 2.451 64 K HA 0.302 4.622 4.320 -0.000 0.000 0.280 64 K C 1.258 177.774 176.600 -0.139 0.000 1.020 64 K CA 0.871 57.059 56.287 -0.166 0.000 1.008 64 K CB 0.273 32.703 32.500 -0.115 0.000 0.917 64 K HN 0.351 nan 8.250 nan 0.000 0.478 65 G N 2.719 111.400 108.800 -0.199 0.000 2.253 65 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.251 65 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.251 65 G C 1.007 175.861 174.900 -0.076 0.000 0.998 65 G CA 0.858 45.883 45.100 -0.125 0.000 0.621 65 G HN 0.618 nan 8.290 nan 0.000 0.524 66 K N 0.803 121.182 120.400 -0.034 0.000 2.141 66 K HA 0.680 5.000 4.320 -0.000 0.000 0.202 66 K C 1.282 177.892 176.600 0.017 0.000 1.045 66 K CA 1.538 57.843 56.287 0.030 0.000 0.971 66 K CB 0.039 32.620 32.500 0.134 0.000 0.795 66 K HN 0.992 nan 8.250 nan 0.000 0.459 67 A N 0.155 122.992 122.820 0.029 0.000 2.337 67 A HA 0.618 4.938 4.320 -0.000 0.000 0.329 67 A C -1.101 176.481 177.584 -0.004 0.000 1.146 67 A CA -0.603 51.429 52.037 -0.008 0.000 0.800 67 A CB 1.587 20.598 19.000 0.018 0.000 1.220 67 A HN 0.196 nan 8.150 nan 0.000 0.472 68 T N 2.888 117.433 114.554 -0.014 0.000 2.890 68 T HA 0.497 4.847 4.350 -0.000 0.000 0.295 68 T C -0.607 174.110 174.700 0.027 0.000 0.993 68 T CA -0.194 61.938 62.100 0.052 0.000 0.979 68 T CB 0.503 69.357 68.868 -0.023 0.000 0.967 68 T HN 0.482 nan 8.240 nan 0.000 0.441 69 L N 3.763 125.056 121.223 0.117 0.000 2.322 69 L HA 0.774 5.114 4.340 -0.000 0.000 0.279 69 L C 0.755 177.678 176.870 0.087 0.000 1.036 69 L CA -0.768 54.081 54.840 0.016 0.000 0.807 69 L CB 1.526 43.572 42.059 -0.022 0.000 1.226 69 L HN 0.744 nan 8.230 nan 0.000 0.433 70 T N -0.615 114.022 114.554 0.139 0.000 2.838 70 T HA 0.898 5.248 4.350 -0.000 0.000 0.292 70 T C -0.852 174.020 174.700 0.287 0.000 1.113 70 T CA -0.882 61.322 62.100 0.174 0.000 1.008 70 T CB 2.386 71.336 68.868 0.137 0.000 1.259 70 T HN 0.770 nan 8.240 nan 0.000 0.520 71 A N 0.573 123.561 122.820 0.281 0.000 2.517 71 A HA 0.663 4.983 4.320 -0.000 0.000 0.297 71 A C -1.830 175.965 177.584 0.351 0.000 1.050 71 A CA -0.704 51.554 52.037 0.368 0.000 0.694 71 A CB 1.832 20.992 19.000 0.267 0.000 1.277 71 A HN 0.839 nan 8.150 nan 0.000 0.400 72 D N 1.677 122.312 120.400 0.392 0.000 2.460 72 D HA 0.336 4.976 4.640 -0.000 0.000 0.232 72 D C 0.834 177.283 176.300 0.248 0.000 1.079 72 D CA -0.287 53.877 54.000 0.274 0.000 0.864 72 D CB 0.993 41.956 40.800 0.272 0.000 1.048 72 D HN 0.459 nan 8.370 nan 0.000 0.523 73 K N 1.139 121.699 120.400 0.267 0.000 2.147 73 K HA -0.115 4.204 4.320 -0.000 0.000 0.205 73 K C 1.784 178.449 176.600 0.108 0.000 1.049 73 K CA 1.237 57.691 56.287 0.278 0.000 0.936 73 K CB -0.008 32.602 32.500 0.183 0.000 0.722 73 K HN 0.419 nan 8.250 nan 0.000 0.446 74 S N 0.838 116.574 115.700 0.060 0.000 2.423 74 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 74 S C 1.963 176.542 174.600 -0.036 0.000 1.014 74 S CA 1.323 59.532 58.200 0.013 0.000 0.965 74 S CB -0.159 63.053 63.200 0.019 0.000 0.785 74 S HN 0.310 nan 8.310 nan 0.000 0.495 75 S N -0.343 115.318 115.700 -0.066 0.000 2.559 75 S HA 0.352 4.822 4.470 -0.000 0.000 0.226 75 S C 0.546 174.957 174.600 -0.316 0.000 1.000 75 S CA 0.189 58.310 58.200 -0.131 0.000 0.948 75 S CB -0.182 62.978 63.200 -0.065 0.000 0.870 75 S HN 0.401 nan 8.310 nan 0.000 0.497 76 S N 0.970 116.367 115.700 -0.505 0.000 3.641 76 S HA -0.124 4.346 4.470 -0.000 0.000 0.346 76 S C -0.059 173.679 174.600 -1.437 0.000 1.074 76 S CA 0.989 58.370 58.200 -1.364 0.000 1.026 76 S CB -2.339 60.325 63.200 -0.894 0.000 0.908 76 S HN 0.777 nan 8.310 nan 0.000 0.479 77 T N 1.598 115.681 114.554 -0.784 0.000 2.807 77 T HA 0.708 5.058 4.350 -0.000 0.000 0.279 77 T C 0.123 174.680 174.700 -0.239 0.000 0.993 77 T CA 0.088 61.886 62.100 -0.503 0.000 0.970 77 T CB 1.811 70.396 68.868 -0.471 0.000 0.950 77 T HN 0.550 nan 8.240 nan 0.000 0.441 78 A N 3.147 125.921 122.820 -0.076 0.000 2.312 78 A HA 0.815 5.134 4.320 -0.000 0.000 0.326 78 A C -1.387 176.236 177.584 0.065 0.000 1.172 78 A CA -0.594 51.578 52.037 0.225 0.000 0.821 78 A CB 0.486 19.755 19.000 0.449 0.000 1.166 78 A HN 0.815 nan 8.150 nan 0.000 0.493 79 Y N 0.190 120.680 120.300 0.317 0.000 2.536 79 Y HA 0.689 5.239 4.550 -0.000 0.000 0.347 79 Y C 0.011 175.815 175.900 -0.161 0.000 1.000 79 Y CA -0.743 57.435 58.100 0.130 0.000 1.051 79 Y CB 2.412 40.897 38.460 0.043 0.000 1.259 79 Y HN 0.696 nan 8.280 nan 0.000 0.468 80 M N 2.983 122.396 119.600 -0.312 0.000 2.165 80 M HA 0.385 4.865 4.480 -0.000 0.000 0.283 80 M C -1.611 174.462 176.300 -0.378 0.000 0.978 80 M CA -0.475 54.438 55.300 -0.645 0.000 0.948 80 M CB 1.721 33.402 32.600 -1.531 0.000 1.599 80 M HN 0.866 nan 8.290 nan 0.000 0.450 81 Q N 4.145 123.801 119.800 -0.240 0.000 2.193 81 Q HA 0.896 5.236 4.340 -0.000 0.000 0.246 81 Q C -1.913 173.976 176.000 -0.186 0.000 0.959 81 Q CA -0.562 55.134 55.803 -0.179 0.000 0.904 81 Q CB 1.674 30.342 28.738 -0.117 0.000 1.238 81 Q HN 0.843 nan 8.270 nan 0.000 0.469 82 L N 1.809 123.039 121.223 0.012 0.000 2.643 82 L HA 0.467 4.807 4.340 -0.000 0.000 0.257 82 L C -1.173 175.720 176.870 0.038 0.000 0.922 82 L CA -0.798 54.059 54.840 0.030 0.000 0.909 82 L CB 1.952 44.029 42.059 0.031 0.000 1.424 82 L HN 0.772 nan 8.230 nan 0.000 0.422 83 K N -0.400 120.030 120.400 0.051 0.000 2.263 83 K HA 0.644 4.964 4.320 -0.000 0.000 0.249 83 K C 0.259 176.898 176.600 0.065 0.000 1.076 83 K CA -0.734 55.582 56.287 0.048 0.000 0.884 83 K CB 1.437 33.958 32.500 0.035 0.000 1.394 83 K HN 0.297 nan 8.250 nan 0.000 0.476 84 S N 1.013 116.747 115.700 0.057 0.000 2.378 84 S HA -0.234 4.236 4.470 -0.000 0.000 0.229 84 S C 1.452 176.100 174.600 0.079 0.000 1.052 84 S CA 2.351 60.589 58.200 0.064 0.000 1.084 84 S CB -0.557 62.672 63.200 0.048 0.000 0.950 84 S HN 0.653 nan 8.310 nan 0.000 0.440 85 E N 1.217 121.463 120.200 0.077 0.000 2.333 85 E HA -0.076 4.274 4.350 -0.000 0.000 0.198 85 E C 1.213 177.897 176.600 0.140 0.000 1.007 85 E CA 0.842 57.298 56.400 0.093 0.000 0.845 85 E CB -0.249 29.497 29.700 0.077 0.000 0.766 85 E HN 0.470 nan 8.360 nan 0.000 0.507 86 D N -0.019 120.475 120.400 0.156 0.000 2.347 86 D HA 0.018 4.658 4.640 -0.000 0.000 0.213 86 D C -0.071 176.385 176.300 0.259 0.000 0.985 86 D CA 0.335 54.475 54.000 0.235 0.000 0.879 86 D CB 0.073 40.984 40.800 0.185 0.000 0.919 86 D HN -0.043 nan 8.370 nan 0.000 0.526 87 S N 0.637 116.442 115.700 0.174 0.000 2.465 87 S HA 0.484 4.954 4.470 -0.000 0.000 0.280 87 S C 0.302 174.973 174.600 0.119 0.000 1.232 87 S CA -0.297 57.998 58.200 0.158 0.000 1.066 87 S CB 1.022 64.297 63.200 0.124 0.000 0.929 87 S HN 0.352 nan 8.310 nan 0.000 0.494 88 A N 3.270 126.154 122.820 0.106 0.000 2.410 88 A HA 0.619 4.939 4.320 -0.000 0.000 0.300 88 A C -1.513 175.992 177.584 -0.131 0.000 1.077 88 A CA -0.710 51.282 52.037 -0.075 0.000 0.610 88 A CB 0.543 19.386 19.000 -0.263 0.000 1.371 88 A HN 0.511 nan 8.150 nan 0.000 0.510 89 V N 0.745 120.496 119.914 -0.271 0.000 2.435 89 V HA 0.555 4.675 4.120 -0.000 0.000 0.290 89 V C -1.282 174.504 176.094 -0.512 0.000 1.030 89 V CA -0.187 61.938 62.300 -0.292 0.000 0.881 89 V CB 0.927 32.560 31.823 -0.317 0.000 0.983 89 V HN 0.657 nan 8.190 nan 0.000 0.445 90 Y N 4.110 124.293 120.300 -0.195 0.000 2.377 90 Y HA 0.690 5.240 4.550 -0.000 0.000 0.339 90 Y C -0.359 175.478 175.900 -0.106 0.000 1.011 90 Y CA -0.731 57.358 58.100 -0.019 0.000 1.093 90 Y CB 1.590 40.140 38.460 0.150 0.000 1.201 90 Y HN 0.487 nan 8.280 nan 0.000 0.455 91 F N 1.939 122.094 119.950 0.341 0.000 2.508 91 F HA 0.630 5.157 4.527 -0.000 0.000 0.325 91 F C -0.116 175.696 175.800 0.020 0.000 1.090 91 F CA -1.211 56.935 58.000 0.243 0.000 0.945 91 F CB 1.348 40.579 39.000 0.386 0.000 1.156 91 F HN 0.550 nan 8.300 nan 0.000 0.463 92 c N 0.299 118.846 118.600 -0.089 0.000 2.435 92 c HA 0.944 5.514 4.570 -0.000 0.000 0.333 92 c C -0.207 173.699 174.090 -0.307 0.000 1.202 92 c CA -0.666 55.261 56.329 -0.670 0.000 1.830 92 c CB 1.052 42.809 42.510 -1.254 0.000 2.326 92 c HN 0.947 nan 8.230 nan 0.000 0.507 93 T N 1.111 115.422 114.554 -0.405 0.000 3.041 93 T HA 0.422 4.772 4.350 -0.000 0.000 0.321 93 T C -1.018 173.524 174.700 -0.263 0.000 1.184 93 T CA -0.362 61.423 62.100 -0.525 0.000 1.050 93 T CB 1.106 69.119 68.868 -1.425 0.000 1.159 93 T HN 0.971 nan 8.240 nan 0.000 0.469 94 R N 4.431 124.814 120.500 -0.195 0.000 2.593 94 R HA 0.122 4.462 4.340 -0.000 0.000 0.282 94 R C 1.372 177.621 176.300 -0.084 0.000 1.300 94 R CA -0.583 55.477 56.100 -0.067 0.000 1.221 94 R CB -0.160 30.005 30.300 -0.225 0.000 1.157 94 R HN 0.847 nan 8.270 nan 0.000 0.555 95 W N 4.466 125.614 121.300 -0.253 0.000 2.308 95 W HA -0.231 4.429 4.660 0.000 0.000 0.301 95 W C 0.767 177.210 176.519 -0.126 0.000 1.220 95 W CA 2.179 59.331 57.345 -0.322 0.000 1.240 95 W CB 0.218 29.336 29.460 -0.569 0.000 1.142 95 W HN 0.815 nan 8.180 nan 0.000 0.521 96 G N -0.319 108.510 108.800 0.048 0.000 2.157 96 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.248 96 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.248 96 G C -0.190 174.776 174.900 0.110 0.000 0.979 96 G CA -0.021 45.075 45.100 -0.007 0.000 0.650 96 G HN 0.265 nan 8.290 nan 0.000 0.529 97 F N 2.203 122.198 119.950 0.075 0.000 2.456 97 F HA 0.610 5.137 4.527 -0.000 0.000 0.358 97 F C 0.201 176.093 175.800 0.154 0.000 1.095 97 F CA -1.629 56.423 58.000 0.087 0.000 1.216 97 F CB 0.453 39.553 39.000 0.166 0.000 1.125 97 F HN 0.004 nan 8.300 nan 0.000 0.549 98 I N 8.744 128.908 120.570 -0.677 0.000 2.388 98 I HA 0.217 4.387 4.170 -0.000 0.000 0.281 98 I C -2.074 173.470 176.117 -0.955 0.000 1.046 98 I CA -2.494 58.477 61.300 -0.548 0.000 1.187 98 I CB 0.824 38.675 38.000 -0.247 0.000 1.351 98 I HN 0.423 nan 8.210 nan 0.000 0.472 99 P HA -0.095 nan 4.420 nan 0.000 0.303 99 P C 0.819 177.966 177.300 -0.255 0.000 1.438 99 P CA 0.496 63.280 63.100 -0.527 0.000 0.737 99 P CB -0.186 31.442 31.700 -0.120 0.000 1.402 100 M N 1.482 120.969 119.600 -0.188 0.000 2.240 100 M HA -0.048 4.432 4.480 -0.000 0.000 0.346 100 M C 0.248 176.296 176.300 -0.420 0.000 1.236 100 M CA 0.478 55.584 55.300 -0.323 0.000 0.986 100 M CB 0.334 32.705 32.600 -0.381 0.000 1.786 100 M HN -0.055 nan 8.290 nan 0.000 0.457 101 D N 4.736 124.873 120.400 -0.439 0.000 2.256 101 D HA 0.179 4.819 4.640 -0.000 0.000 0.250 101 D C -1.534 174.543 176.300 -0.371 0.000 1.093 101 D CA 0.023 53.811 54.000 -0.354 0.000 0.882 101 D CB 0.411 41.063 40.800 -0.246 0.000 1.185 101 D HN 0.517 nan 8.370 nan 0.000 0.437 102 Y N 0.365 120.581 120.300 -0.139 0.000 2.409 102 Y HA 0.440 4.990 4.550 -0.000 0.000 0.343 102 Y C -0.609 175.270 175.900 -0.035 0.000 0.973 102 Y CA -0.896 57.200 58.100 -0.007 0.000 1.064 102 Y CB 1.667 40.074 38.460 -0.087 0.000 1.207 102 Y HN 0.349 nan 8.280 nan 0.000 0.452 103 W N 0.798 122.167 121.300 0.116 0.000 2.781 103 W HA 0.700 5.360 4.660 -0.000 0.000 0.345 103 W C 0.327 176.909 176.519 0.106 0.000 1.085 103 W CA -1.160 56.232 57.345 0.079 0.000 1.198 103 W CB 1.358 30.820 29.460 0.003 0.000 1.423 103 W HN 0.688 nan 8.180 nan 0.000 0.532 104 G N 0.945 109.958 108.800 0.356 0.000 2.616 104 G HA2 0.241 4.201 3.960 -0.000 0.000 0.268 104 G HA3 0.241 4.201 3.960 -0.000 0.000 0.268 104 G C 0.589 175.703 174.900 0.356 0.000 1.213 104 G CA -0.381 44.874 45.100 0.259 0.000 0.926 104 G HN 0.519 nan 8.290 nan 0.000 0.523 105 Q N -0.321 119.625 119.800 0.244 0.000 2.432 105 Q HA 0.243 4.583 4.340 -0.000 0.000 0.205 105 Q C 0.785 176.923 176.000 0.230 0.000 0.945 105 Q CA 0.960 56.905 55.803 0.237 0.000 0.924 105 Q CB -0.141 28.677 28.738 0.133 0.000 1.016 105 Q HN 1.809 nan 8.270 nan 0.000 0.503 106 G N 0.312 109.189 108.800 0.130 0.000 2.784 106 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.686 106 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.686 106 G C -0.959 173.871 174.900 -0.117 0.000 1.156 106 G CA -0.293 44.651 45.100 -0.261 0.000 0.757 106 G HN 0.169 nan 8.290 nan 0.000 0.642 107 T N 3.033 117.534 114.554 -0.089 0.000 2.809 107 T HA 0.570 4.920 4.350 -0.000 0.000 0.284 107 T C 0.302 175.029 174.700 0.046 0.000 0.992 107 T CA -0.590 61.527 62.100 0.029 0.000 0.957 107 T CB 1.523 70.463 68.868 0.120 0.000 0.942 107 T HN 0.718 nan 8.240 nan 0.000 0.439 108 L N 4.979 126.214 121.223 0.021 0.000 2.290 108 L HA 0.616 4.956 4.340 -0.000 0.000 0.284 108 L C -0.984 175.935 176.870 0.082 0.000 1.078 108 L CA -0.428 54.432 54.840 0.034 0.000 0.815 108 L CB 0.777 42.832 42.059 -0.006 0.000 1.162 108 L HN 0.384 nan 8.230 nan 0.000 0.435 109 V N 4.060 124.061 119.914 0.145 0.000 2.448 109 V HA 0.390 4.510 4.120 -0.000 0.000 0.295 109 V C 0.002 176.170 176.094 0.124 0.000 1.025 109 V CA -0.466 61.918 62.300 0.139 0.000 0.859 109 V CB 2.026 33.968 31.823 0.197 0.000 0.988 109 V HN 0.798 nan 8.190 nan 0.000 0.431 110 T N 4.411 119.020 114.554 0.093 0.000 2.791 110 T HA 0.444 4.794 4.350 -0.000 0.000 0.288 110 T C -0.304 174.470 174.700 0.123 0.000 0.999 110 T CA -0.321 61.845 62.100 0.109 0.000 0.952 110 T CB 1.371 70.288 68.868 0.083 0.000 0.938 110 T HN 0.333 nan 8.240 nan 0.000 0.444 111 V N 3.662 123.654 119.914 0.130 0.000 2.334 111 V HA 0.691 4.811 4.120 -0.000 0.000 0.267 111 V C 0.254 176.429 176.094 0.135 0.000 1.040 111 V CA -0.237 62.132 62.300 0.115 0.000 0.866 111 V CB 0.793 32.674 31.823 0.098 0.000 1.019 111 V HN 0.906 nan 8.190 nan 0.000 0.468 112 S N 2.784 118.573 115.700 0.148 0.000 2.565 112 S HA 0.446 4.916 4.470 -0.000 0.000 0.269 112 S C 0.586 175.254 174.600 0.114 0.000 1.153 112 S CA 0.147 58.438 58.200 0.151 0.000 0.835 112 S CB 2.211 65.585 63.200 0.289 0.000 1.122 112 S HN 0.863 nan 8.310 nan 0.000 0.462 113 S N 1.591 117.323 115.700 0.053 0.000 2.539 113 S HA 0.503 4.973 4.470 -0.000 0.000 0.221 113 S C 0.774 175.371 174.600 -0.005 0.000 0.987 113 S CA 0.279 58.497 58.200 0.030 0.000 0.929 113 S CB -0.008 63.196 63.200 0.007 0.000 0.832 113 S HN 1.138 nan 8.310 nan 0.000 0.492 114 A N 2.759 125.535 122.820 -0.074 0.000 2.483 114 A HA 0.416 4.736 4.320 -0.000 0.000 0.238 114 A C 0.444 177.969 177.584 -0.098 0.000 1.070 114 A CA -0.502 51.387 52.037 -0.247 0.000 0.770 114 A CB 0.027 18.599 19.000 -0.714 0.000 1.008 114 A HN 0.701 nan 8.150 nan 0.000 0.497 115 K N 1.212 121.564 120.400 -0.079 0.000 2.154 115 K HA 0.434 4.754 4.320 -0.000 0.000 0.264 115 K C -0.524 176.208 176.600 0.220 0.000 1.008 115 K CA -0.332 55.999 56.287 0.073 0.000 0.937 115 K CB 0.469 32.992 32.500 0.038 0.000 1.002 115 K HN 0.419 nan 8.250 nan 0.000 0.469 116 T N 2.481 117.195 114.554 0.266 0.000 2.888 116 T HA 0.113 4.463 4.350 -0.000 0.000 0.301 116 T C -0.511 174.351 174.700 0.270 0.000 1.001 116 T CA -0.057 62.239 62.100 0.327 0.000 1.147 116 T CB 0.446 69.443 68.868 0.215 0.000 0.931 116 T HN 0.617 nan 8.240 nan 0.000 0.541 117 T N 2.397 117.158 114.554 0.344 0.000 2.921 117 T HA 0.627 4.977 4.350 -0.000 0.000 0.297 117 T C -0.040 174.814 174.700 0.257 0.000 1.013 117 T CA -0.744 61.503 62.100 0.244 0.000 0.990 117 T CB 1.611 70.595 68.868 0.192 0.000 1.023 117 T HN 0.736 nan 8.240 nan 0.000 0.447 118 A N 4.600 127.531 122.820 0.186 0.000 2.371 118 A HA 0.722 5.042 4.320 -0.000 0.000 0.257 118 A C -2.199 175.409 177.584 0.039 0.000 1.089 118 A CA -1.291 50.830 52.037 0.140 0.000 0.794 118 A CB -0.157 18.912 19.000 0.114 0.000 1.029 118 A HN 0.561 nan 8.150 nan 0.000 0.488 119 P HA 0.322 nan 4.420 nan 0.000 0.278 119 P C -0.685 176.557 177.300 -0.097 0.000 1.258 119 P CA -0.359 62.714 63.100 -0.045 0.000 0.811 119 P CB 1.325 32.919 31.700 -0.177 0.000 1.063 120 S N 0.109 115.721 115.700 -0.145 0.000 2.451 120 S HA 0.415 4.885 4.470 -0.000 0.000 0.301 120 S C -0.161 174.109 174.600 -0.551 0.000 1.116 120 S CA -0.606 57.386 58.200 -0.346 0.000 1.093 120 S CB 0.879 63.863 63.200 -0.360 0.000 1.017 120 S HN 0.204 nan 8.310 nan 0.000 0.482 121 V N 4.300 123.875 119.914 -0.566 0.000 2.384 121 V HA 0.431 4.551 4.120 -0.000 0.000 0.287 121 V C -1.405 174.400 176.094 -0.481 0.000 1.020 121 V CA -0.670 61.369 62.300 -0.436 0.000 0.850 121 V CB 0.436 32.115 31.823 -0.240 0.000 0.987 121 V HN 0.777 nan 8.190 nan 0.000 0.436 122 Y N 6.084 126.387 120.300 0.005 0.000 2.364 122 Y HA 0.556 5.106 4.550 -0.000 0.000 0.340 122 Y C -2.167 173.748 175.900 0.026 0.000 0.975 122 Y CA -3.271 54.840 58.100 0.018 0.000 1.089 122 Y CB 1.916 40.391 38.460 0.025 0.000 1.192 122 Y HN 0.422 nan 8.280 nan 0.000 0.454 123 P HA 0.282 nan 4.420 nan 0.000 0.279 123 P C -1.030 176.351 177.300 0.135 0.000 1.239 123 P CA -0.221 62.967 63.100 0.147 0.000 0.789 123 P CB 1.542 33.324 31.700 0.137 0.000 0.933 124 L N 2.539 123.831 121.223 0.116 0.000 2.324 124 L HA 0.592 4.932 4.340 -0.000 0.000 0.274 124 L C 0.468 177.338 176.870 0.001 0.000 1.012 124 L CA -0.757 54.124 54.840 0.068 0.000 0.859 124 L CB 1.370 43.474 42.059 0.074 0.000 1.224 124 L HN 0.357 nan 8.230 nan 0.000 0.429 125 A N 5.172 127.994 122.820 0.003 0.000 2.312 125 A HA 0.875 5.195 4.320 -0.000 0.000 0.326 125 A C -2.178 175.395 177.584 -0.019 0.000 1.172 125 A CA -1.277 50.728 52.037 -0.053 0.000 0.821 125 A CB 0.433 19.495 19.000 0.103 0.000 1.166 125 A HN 0.467 nan 8.150 nan 0.000 0.493 126 P HA 0.284 nan 4.420 nan 0.000 0.273 126 P C 0.095 177.432 177.300 0.062 0.000 1.250 126 P CA -0.026 63.075 63.100 0.003 0.000 0.793 126 P CB 1.570 33.265 31.700 -0.010 0.000 1.011 127 V N -0.443 119.499 119.914 0.047 0.000 3.339 127 V HA -0.008 4.112 4.120 -0.000 0.000 0.201 127 V C 1.296 177.413 176.094 0.037 0.000 1.489 127 V CA 0.826 63.156 62.300 0.051 0.000 1.228 127 V CB 0.170 32.017 31.823 0.040 0.000 1.152 127 V HN 0.665 nan 8.190 nan 0.000 0.519 128 C N 0.480 119.794 119.300 0.024 0.000 3.095 128 C HA 0.438 4.898 4.460 -0.000 0.000 0.472 128 C C 2.115 177.112 174.990 0.012 0.000 1.348 128 C CA 0.485 59.513 59.018 0.017 0.000 2.206 128 C CB -0.050 27.695 27.740 0.009 0.000 3.088 128 C HN 0.633 nan 8.230 nan 0.000 0.599 129 G N 1.918 110.721 108.800 0.005 0.000 3.295 129 G HA2 0.038 3.997 3.960 -0.000 0.000 0.231 129 G HA3 0.038 3.997 3.960 -0.000 0.000 0.231 129 G C 0.614 175.509 174.900 -0.007 0.000 1.277 129 G CA 0.685 45.782 45.100 -0.006 0.000 1.013 129 G HN 0.724 nan 8.290 nan 0.000 0.509 130 D N -1.139 119.270 120.400 0.015 0.000 2.277 130 D HA -0.047 4.593 4.640 -0.000 0.000 0.208 130 D C 1.310 177.627 176.300 0.028 0.000 0.962 130 D CA 0.844 54.865 54.000 0.035 0.000 0.865 130 D CB -0.690 40.149 40.800 0.064 0.000 0.939 130 D HN 0.069 nan 8.370 nan 0.000 0.510 131 T N -0.245 114.319 114.554 0.017 0.000 4.210 131 T HA -0.251 4.099 4.350 -0.000 0.000 0.329 131 T C 0.549 175.263 174.700 0.024 0.000 0.793 131 T CA 0.878 62.987 62.100 0.015 0.000 1.935 131 T CB -2.582 66.290 68.868 0.008 0.000 1.918 131 T HN 0.563 nan 8.240 nan 0.000 0.875 132 T N -1.275 113.297 114.554 0.030 0.000 14.138 132 T HA -0.177 4.173 4.350 -0.000 0.000 0.419 132 T C 1.068 175.793 174.700 0.041 0.000 1.441 132 T CA 1.091 63.211 62.100 0.033 0.000 2.333 132 T CB -1.244 67.638 68.868 0.023 0.000 2.759 132 T HN 1.479 nan 8.240 nan 0.000 0.267 133 G N -1.129 107.691 108.800 0.033 0.000 2.568 133 G HA2 0.538 4.498 3.960 -0.000 0.000 0.293 133 G HA3 0.538 4.498 3.960 -0.000 0.000 0.293 133 G C 0.709 175.627 174.900 0.030 0.000 1.347 133 G CA 0.804 45.925 45.100 0.035 0.000 1.039 133 G HN 1.889 nan 8.290 nan 0.000 0.523 134 S N -2.278 113.439 115.700 0.028 0.000 2.858 134 S HA -0.243 4.227 4.470 -0.000 0.000 0.251 134 S C 0.682 175.297 174.600 0.026 0.000 1.305 134 S CA 2.202 60.415 58.200 0.022 0.000 2.860 134 S CB -1.899 61.311 63.200 0.017 0.000 0.782 134 S HN 2.456 nan 8.310 nan 0.000 0.478 135 S N 0.956 116.671 115.700 0.026 0.000 2.595 135 S HA 0.863 5.333 4.470 -0.000 0.000 0.281 135 S C -0.761 173.855 174.600 0.028 0.000 1.117 135 S CA 0.107 58.321 58.200 0.024 0.000 0.873 135 S CB 1.967 65.172 63.200 0.008 0.000 1.108 135 S HN 1.710 nan 8.310 nan 0.000 0.477 136 V N 1.476 121.402 119.914 0.020 0.000 2.925 136 V HA 0.851 4.971 4.120 -0.000 0.000 0.311 136 V C -0.769 175.280 176.094 -0.075 0.000 1.104 136 V CA 0.071 62.374 62.300 0.005 0.000 0.954 136 V CB 2.243 34.116 31.823 0.083 0.000 1.022 136 V HN 1.421 nan 8.190 nan 0.000 0.427 137 T N 5.332 119.825 114.554 -0.102 0.000 2.823 137 T HA 0.766 5.116 4.350 -0.000 0.000 0.279 137 T C -0.995 173.568 174.700 -0.229 0.000 0.998 137 T CA -0.701 61.310 62.100 -0.149 0.000 0.994 137 T CB 1.360 70.186 68.868 -0.071 0.000 0.960 137 T HN 0.471 nan 8.240 nan 0.000 0.448 138 L N 2.001 123.033 121.223 -0.319 0.000 2.304 138 L HA 0.960 5.299 4.340 -0.000 0.000 0.268 138 L C 0.804 177.597 176.870 -0.129 0.000 1.010 138 L CA -0.495 54.144 54.840 -0.334 0.000 0.813 138 L CB 1.429 43.167 42.059 -0.534 0.000 1.315 138 L HN 1.121 nan 8.230 nan 0.000 0.445 139 G N -0.988 107.846 108.800 0.057 0.000 2.725 139 G HA2 0.560 4.520 3.960 -0.000 0.000 0.288 139 G HA3 0.560 4.520 3.960 -0.000 0.000 0.288 139 G C -1.985 173.148 174.900 0.388 0.000 1.399 139 G CA -0.339 44.913 45.100 0.253 0.000 0.859 139 G HN 0.608 nan 8.290 nan 0.000 0.479 140 c N 0.614 119.421 118.600 0.346 0.000 2.516 140 c HA 0.689 5.259 4.570 -0.000 0.000 0.338 140 c C -1.066 173.091 174.090 0.112 0.000 1.132 140 c CA -0.701 55.715 56.329 0.145 0.000 1.310 140 c CB 0.228 42.661 42.510 -0.130 0.000 1.898 140 c HN 0.787 nan 8.230 nan 0.000 0.452 141 L N 7.158 128.444 121.223 0.104 0.000 2.287 141 L HA 0.773 5.113 4.340 -0.000 0.000 0.287 141 L C -0.727 176.174 176.870 0.051 0.000 1.022 141 L CA 0.072 54.984 54.840 0.119 0.000 0.814 141 L CB 1.572 43.748 42.059 0.195 0.000 1.217 141 L HN 0.506 nan 8.230 nan 0.000 0.420 142 V N 5.923 125.869 119.914 0.053 0.000 2.334 142 V HA 0.578 4.698 4.120 -0.000 0.000 0.281 142 V C -0.238 175.951 176.094 0.158 0.000 1.016 142 V CA -0.628 61.682 62.300 0.017 0.000 0.832 142 V CB 0.972 32.772 31.823 -0.038 0.000 0.999 142 V HN 0.851 nan 8.190 nan 0.000 0.439 143 K N 2.426 122.898 120.400 0.120 0.000 2.512 143 K HA 0.815 5.134 4.320 -0.000 0.000 0.263 143 K C 0.341 177.031 176.600 0.150 0.000 0.966 143 K CA -0.355 56.037 56.287 0.174 0.000 0.851 143 K CB 2.212 34.805 32.500 0.155 0.000 1.395 143 K HN 1.024 nan 8.250 nan 0.000 0.440 144 G N 1.076 109.936 108.800 0.101 0.000 2.212 144 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.255 144 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.255 144 G C -0.739 174.231 174.900 0.117 0.000 1.062 144 G CA 0.813 45.956 45.100 0.072 0.000 0.815 144 G HN 0.799 nan 8.290 nan 0.000 0.497 145 Y N -2.074 118.252 120.300 0.044 0.000 2.509 145 Y HA 0.875 5.425 4.550 -0.000 0.000 0.341 145 Y C -0.600 175.439 175.900 0.232 0.000 1.038 145 Y CA -3.075 55.013 58.100 -0.020 0.000 1.089 145 Y CB 1.595 39.841 38.460 -0.357 0.000 1.241 145 Y HN 0.374 nan 8.280 nan 0.000 0.468 146 F N 4.363 124.461 119.950 0.247 0.000 2.615 146 F HA 0.663 5.190 4.527 -0.000 0.000 0.312 146 F C -2.981 173.096 175.800 0.461 0.000 1.119 146 F CA -2.062 56.137 58.000 0.331 0.000 0.979 146 F CB 2.533 41.628 39.000 0.158 0.000 1.266 146 F HN 0.461 nan 8.300 nan 0.000 0.444 147 P HA 0.284 nan 4.420 nan 0.000 0.328 147 P C -1.059 176.211 177.300 -0.049 0.000 1.288 147 P CA -0.297 62.356 63.100 -0.745 0.000 0.786 147 P CB 1.381 32.535 31.700 -0.910 0.000 1.388 148 E N 0.153 120.187 120.200 -0.278 0.000 2.349 148 E HA 0.323 4.673 4.350 -0.000 0.000 0.262 148 E C -1.775 174.773 176.600 -0.087 0.000 1.088 148 E CA -1.173 55.107 56.400 -0.200 0.000 0.899 148 E CB 0.086 29.519 29.700 -0.445 0.000 1.044 148 E HN 0.406 nan 8.360 nan 0.000 0.420 149 P HA 0.399 nan 4.420 nan 0.000 0.288 149 P C -0.908 176.376 177.300 -0.025 0.000 1.297 149 P CA -0.634 62.439 63.100 -0.045 0.000 0.864 149 P CB 1.481 33.144 31.700 -0.062 0.000 1.237 150 V N -0.519 119.312 119.914 -0.139 0.000 2.914 150 V HA 0.456 4.576 4.120 -0.000 0.000 0.314 150 V C -0.246 175.751 176.094 -0.161 0.000 1.084 150 V CA -0.325 61.828 62.300 -0.244 0.000 0.963 150 V CB 2.317 33.756 31.823 -0.641 0.000 1.025 150 V HN 0.606 nan 8.190 nan 0.000 0.432 151 T N 5.391 119.857 114.554 -0.146 0.000 2.770 151 T HA 0.643 4.993 4.350 -0.000 0.000 0.283 151 T C -0.564 174.049 174.700 -0.145 0.000 0.988 151 T CA -0.065 61.965 62.100 -0.115 0.000 0.957 151 T CB 1.035 69.850 68.868 -0.088 0.000 0.930 151 T HN 0.491 nan 8.240 nan 0.000 0.443 161 S N -0.260 115.477 115.700 0.062 0.000 3.581 161 S HA -0.165 4.305 4.470 -0.000 0.000 0.354 161 S C 1.372 175.993 174.600 0.035 0.000 1.059 161 S CA 1.855 60.073 58.200 0.031 0.000 1.060 161 S CB -1.330 61.885 63.200 0.024 0.000 0.908 161 S HN 1.107 nan 8.310 nan 0.000 0.475 162 G N -0.835 107.999 108.800 0.057 0.000 2.268 162 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.240 162 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.240 162 G C 0.968 175.901 174.900 0.056 0.000 1.010 162 G CA 0.696 45.827 45.100 0.051 0.000 0.618 162 G HN 0.841 nan 8.290 nan 0.000 0.516 163 S N -0.463 115.273 115.700 0.059 0.000 2.370 163 S HA 0.007 4.477 4.470 -0.000 0.000 0.226 163 S C 0.994 175.625 174.600 0.050 0.000 1.033 163 S CA 1.337 59.566 58.200 0.049 0.000 1.011 163 S CB -0.049 63.182 63.200 0.051 0.000 0.852 163 S HN 0.723 nan 8.310 nan 0.000 0.457 164 L N 2.473 123.744 121.223 0.080 0.000 2.282 164 L HA 0.340 4.680 4.340 -0.000 0.000 0.287 164 L C 0.653 177.560 176.870 0.062 0.000 1.075 164 L CA -0.025 54.849 54.840 0.057 0.000 0.839 164 L CB 0.502 42.600 42.059 0.065 0.000 1.219 164 L HN 0.120 nan 8.230 nan 0.000 0.434 165 S N 0.109 115.819 115.700 0.016 0.000 2.632 165 S HA 0.304 4.773 4.470 -0.000 0.000 0.237 165 S C 0.554 175.126 174.600 -0.047 0.000 1.037 165 S CA -0.352 57.852 58.200 0.006 0.000 1.009 165 S CB 0.133 63.338 63.200 0.008 0.000 0.974 165 S HN 0.474 nan 8.310 nan 0.000 0.544 166 S N 1.700 117.360 115.700 -0.067 0.000 2.489 166 S HA 0.767 5.237 4.470 -0.000 0.000 0.291 166 S C 0.563 175.079 174.600 -0.140 0.000 1.151 166 S CA 0.019 58.162 58.200 -0.095 0.000 1.082 166 S CB 0.961 64.121 63.200 -0.067 0.000 1.019 166 S HN 1.152 nan 8.310 nan 0.000 0.492 170 H N 2.061 121.099 119.070 -0.053 0.000 2.727 170 H HA 0.761 5.317 4.556 -0.000 0.000 0.330 170 H C -0.404 174.745 175.328 -0.297 0.000 0.986 170 H CA -0.123 55.776 56.048 -0.249 0.000 1.251 170 H CB 2.116 31.666 29.762 -0.354 0.000 1.493 170 H HN 0.889 nan 8.280 nan 0.000 0.515 171 T N 4.708 119.151 114.554 -0.186 0.000 2.756 171 T HA 0.274 4.624 4.350 -0.000 0.000 0.290 171 T C -0.303 174.272 174.700 -0.208 0.000 0.985 171 T CA -0.624 61.437 62.100 -0.066 0.000 0.955 171 T CB -0.016 68.870 68.868 0.030 0.000 0.930 171 T HN 0.221 nan 8.240 nan 0.000 0.451 172 F N 3.607 123.624 119.950 0.112 0.000 2.384 172 F HA 0.405 4.932 4.527 -0.000 0.000 0.338 172 F C -1.803 174.045 175.800 0.079 0.000 1.103 172 F CA -2.685 55.369 58.000 0.089 0.000 1.157 172 F CB -0.059 38.990 39.000 0.082 0.000 1.167 172 F HN 0.313 nan 8.300 nan 0.000 0.529 173 P HA 0.147 nan 4.420 nan 0.000 0.268 173 P C -0.777 176.630 177.300 0.178 0.000 1.204 173 P CA -0.185 63.007 63.100 0.152 0.000 0.768 173 P CB 0.514 32.289 31.700 0.125 0.000 0.842 174 A N 3.240 126.153 122.820 0.155 0.000 2.445 174 A HA 0.331 4.651 4.320 -0.000 0.000 0.242 174 A C -0.139 177.587 177.584 0.237 0.000 1.075 174 A CA 0.059 52.213 52.037 0.196 0.000 0.777 174 A CB 0.029 19.113 19.000 0.141 0.000 1.013 174 A HN 0.390 nan 8.150 nan 0.000 0.493 175 V N 3.690 123.749 119.914 0.241 0.000 2.540 175 V HA 0.309 4.429 4.120 -0.000 0.000 0.302 175 V C 0.064 176.224 176.094 0.109 0.000 1.035 175 V CA -0.561 61.846 62.300 0.178 0.000 0.873 175 V CB 1.546 33.426 31.823 0.096 0.000 0.992 175 V HN 0.831 nan 8.190 nan 0.000 0.428 176 L N 4.484 125.699 121.223 -0.012 0.000 2.326 176 L HA 0.522 4.862 4.340 -0.000 0.000 0.278 176 L C -0.347 176.416 176.870 -0.180 0.000 1.092 176 L CA 0.104 54.745 54.840 -0.333 0.000 0.810 176 L CB 1.127 42.940 42.059 -0.411 0.000 1.153 176 L HN 0.705 nan 8.230 nan 0.000 0.439 177 Q N 3.336 123.017 119.800 -0.199 0.000 2.280 177 Q HA 0.260 4.600 4.340 -0.000 0.000 0.259 177 Q C -0.801 175.119 176.000 -0.133 0.000 0.964 177 Q CA -0.352 55.377 55.803 -0.123 0.000 0.844 177 Q CB 2.240 30.933 28.738 -0.075 0.000 1.334 177 Q HN 0.939 nan 8.270 nan 0.000 0.423 182 L N 0.835 121.916 121.223 -0.237 0.000 2.401 182 L HA 0.490 4.830 4.340 -0.000 0.000 0.266 182 L C -0.918 175.769 176.870 -0.304 0.000 0.991 182 L CA -0.933 53.809 54.840 -0.163 0.000 0.818 182 L CB 1.803 43.811 42.059 -0.085 0.000 1.321 182 L HN -0.207 nan 8.230 nan 0.000 0.413 183 Y N 0.089 120.187 120.300 -0.336 0.000 2.403 183 Y HA 0.575 5.125 4.550 -0.000 0.000 0.323 183 Y C 0.363 175.991 175.900 -0.453 0.000 1.226 183 Y CA -0.320 57.472 58.100 -0.513 0.000 1.235 183 Y CB 2.067 39.917 38.460 -1.018 0.000 1.248 183 Y HN 0.383 nan 8.280 nan 0.000 0.489 184 T N 3.431 117.991 114.554 0.010 0.000 2.916 184 T HA 0.593 4.943 4.350 -0.000 0.000 0.298 184 T C -1.621 173.203 174.700 0.208 0.000 1.031 184 T CA -0.646 61.524 62.100 0.118 0.000 0.993 184 T CB 1.223 70.139 68.868 0.080 0.000 1.045 184 T HN 0.528 nan 8.240 nan 0.000 0.454 185 L N 2.645 124.029 121.223 0.269 0.000 2.409 185 L HA 0.876 5.216 4.340 -0.000 0.000 0.262 185 L C -0.892 176.091 176.870 0.188 0.000 0.992 185 L CA -0.325 54.661 54.840 0.243 0.000 0.817 185 L CB 2.001 44.225 42.059 0.274 0.000 1.350 185 L HN 0.826 nan 8.230 nan 0.000 0.411 186 S N 1.671 117.503 115.700 0.221 0.000 2.588 186 S HA 0.843 5.313 4.470 -0.000 0.000 0.275 186 S C -1.029 173.824 174.600 0.422 0.000 1.130 186 S CA -0.669 57.666 58.200 0.225 0.000 0.855 186 S CB 1.840 65.103 63.200 0.105 0.000 1.116 186 S HN 0.723 nan 8.310 nan 0.000 0.472 187 S N 0.692 116.638 115.700 0.411 0.000 2.536 187 S HA 0.784 5.254 4.470 -0.000 0.000 0.271 187 S C -0.917 174.032 174.600 0.582 0.000 1.134 187 S CA -0.347 58.170 58.200 0.529 0.000 0.897 187 S CB 1.368 64.819 63.200 0.418 0.000 1.094 187 S HN 1.513 nan 8.310 nan 0.000 0.473 188 S N 2.280 118.293 115.700 0.522 0.000 2.568 188 S HA 0.874 5.344 4.470 -0.000 0.000 0.302 188 S C -1.003 173.610 174.600 0.022 0.000 1.082 188 S CA -0.760 57.614 58.200 0.292 0.000 1.009 188 S CB 1.640 65.020 63.200 0.299 0.000 1.069 188 S HN 1.049 nan 8.310 nan 0.000 0.500 189 V N 1.710 121.446 119.914 -0.297 0.000 2.668 189 V HA 0.635 4.755 4.120 -0.000 0.000 0.304 189 V C -1.077 174.811 176.094 -0.343 0.000 1.071 189 V CA -0.172 61.812 62.300 -0.527 0.000 0.894 189 V CB 2.158 33.226 31.823 -1.258 0.000 1.008 189 V HN 1.140 nan 8.190 nan 0.000 0.425 190 T N 6.539 120.964 114.554 -0.216 0.000 2.758 190 T HA 0.659 5.009 4.350 -0.000 0.000 0.285 190 T C -0.293 174.330 174.700 -0.129 0.000 0.981 190 T CA -0.283 61.736 62.100 -0.136 0.000 0.965 190 T CB 1.217 70.055 68.868 -0.050 0.000 0.927 190 T HN 0.981 nan 8.240 nan 0.000 0.448 191 V N 0.668 120.519 119.914 -0.105 0.000 3.158 191 V HA 0.892 5.011 4.120 -0.000 0.000 0.315 191 V C 0.384 176.477 176.094 -0.001 0.000 1.148 191 V CA -1.253 61.015 62.300 -0.053 0.000 1.042 191 V CB 1.408 33.207 31.823 -0.040 0.000 1.101 191 V HN 0.863 nan 8.190 nan 0.000 0.448 192 T N -1.009 113.557 114.554 0.019 0.000 2.868 192 T HA 0.261 4.611 4.350 -0.000 0.000 0.292 192 T C 1.118 175.858 174.700 0.067 0.000 1.028 192 T CA 0.414 62.534 62.100 0.033 0.000 1.059 192 T CB 0.990 69.873 68.868 0.024 0.000 0.991 192 T HN 0.861 nan 8.240 nan 0.000 0.531 193 S N 1.567 117.305 115.700 0.065 0.000 2.419 193 S HA -0.055 4.415 4.470 -0.000 0.000 0.235 193 S C 1.329 175.971 174.600 0.070 0.000 1.019 193 S CA 0.800 59.051 58.200 0.085 0.000 0.982 193 S CB -0.490 62.745 63.200 0.059 0.000 0.789 193 S HN 0.852 nan 8.310 nan 0.000 0.490 197 W N 4.313 125.606 121.300 -0.012 0.000 2.551 197 W HA 0.696 5.356 4.660 0.000 0.000 0.330 197 W C -3.067 173.451 176.519 -0.000 0.000 1.063 197 W CA -1.910 55.432 57.345 -0.005 0.000 1.222 197 W CB 1.291 30.743 29.460 -0.013 0.000 1.349 197 W HN 0.004 nan 8.180 nan 0.000 0.536 201 Q N 2.828 122.620 119.800 -0.014 0.000 2.266 201 Q HA 0.803 5.143 4.340 -0.000 0.000 0.261 201 Q C -0.406 175.657 176.000 0.105 0.000 0.985 201 Q CA -0.603 55.223 55.803 0.038 0.000 0.873 201 Q CB 0.893 29.663 28.738 0.054 0.000 1.306 201 Q HN 0.345 nan 8.270 nan 0.000 0.447 202 S N 2.312 118.081 115.700 0.115 0.000 2.548 202 S HA 0.528 4.998 4.470 -0.000 0.000 0.277 202 S C -0.053 174.686 174.600 0.232 0.000 1.315 202 S CA -0.719 57.595 58.200 0.189 0.000 1.050 202 S CB 0.227 63.509 63.200 0.137 0.000 0.918 202 S HN 0.565 nan 8.310 nan 0.000 0.497 203 I N 3.042 123.802 120.570 0.317 0.000 2.378 203 I HA 0.460 4.630 4.170 -0.000 0.000 0.291 203 I C 0.461 176.762 176.117 0.307 0.000 0.992 203 I CA -0.172 61.288 61.300 0.267 0.000 1.154 203 I CB 1.079 39.169 38.000 0.149 0.000 1.315 203 I HN 0.761 nan 8.210 nan 0.000 0.448 207 N N 3.618 122.106 118.700 -0.354 0.000 2.392 207 N HA 0.751 5.491 4.740 -0.000 0.000 0.283 207 N C -1.018 174.350 175.510 -0.236 0.000 1.003 207 N CA -0.621 52.300 53.050 -0.216 0.000 0.892 207 N CB 2.031 40.436 38.487 -0.137 0.000 1.193 207 N HN 0.509 nan 8.380 nan 0.000 0.487 208 V N 0.623 120.423 119.914 -0.190 0.000 2.709 208 V HA 0.882 5.002 4.120 -0.000 0.000 0.308 208 V C -0.634 175.377 176.094 -0.139 0.000 1.062 208 V CA -0.858 61.329 62.300 -0.188 0.000 0.901 208 V CB 1.645 33.339 31.823 -0.214 0.000 1.003 208 V HN 0.808 nan 8.190 nan 0.000 0.425 209 A N 2.153 124.896 122.820 -0.129 0.000 2.374 209 A HA 0.724 5.044 4.320 -0.000 0.000 0.305 209 A C -0.959 176.590 177.584 -0.059 0.000 1.053 209 A CA -0.477 51.509 52.037 -0.084 0.000 0.726 209 A CB 1.143 20.098 19.000 -0.074 0.000 1.229 209 A HN 1.017 nan 8.150 nan 0.000 0.431 210 H N 5.393 124.369 119.070 -0.156 0.000 2.645 210 H HA 0.263 4.819 4.556 -0.000 0.000 0.257 210 H C -1.991 173.282 175.328 -0.093 0.000 1.269 210 H CA -2.095 53.855 56.048 -0.162 0.000 1.409 210 H CB 1.563 31.224 29.762 -0.168 0.000 1.434 210 H HN 0.460 nan 8.280 nan 0.000 0.505 211 P HA -0.227 nan 4.420 nan 0.000 0.216 211 P C 1.448 178.576 177.300 -0.287 0.000 1.157 211 P CA 1.756 64.736 63.100 -0.200 0.000 0.880 211 P CB 0.133 31.747 31.700 -0.143 0.000 0.791 212 A N 0.391 122.919 122.820 -0.486 0.000 2.032 212 A HA -0.184 4.136 4.320 -0.000 0.000 0.221 212 A C 2.144 179.561 177.584 -0.277 0.000 1.165 212 A CA 2.560 54.360 52.037 -0.395 0.000 0.645 212 A CB -1.291 17.452 19.000 -0.428 0.000 0.807 212 A HN 0.458 nan 8.150 nan 0.000 0.453 213 S N -2.993 112.516 115.700 -0.317 0.000 2.629 213 S HA 0.347 4.817 4.470 -0.000 0.000 0.236 213 S C 0.469 175.057 174.600 -0.020 0.000 1.010 213 S CA 0.699 58.874 58.200 -0.042 0.000 0.981 213 S CB -0.110 63.191 63.200 0.169 0.000 0.919 213 S HN 0.772 nan 8.310 nan 0.000 0.514 214 S N 1.096 116.755 115.700 -0.069 0.000 3.682 214 S HA -0.127 4.343 4.470 -0.000 0.000 0.354 214 S C 0.012 174.606 174.600 -0.011 0.000 1.034 214 S CA 0.951 59.128 58.200 -0.038 0.000 1.084 214 S CB -2.229 60.956 63.200 -0.025 0.000 0.903 214 S HN 0.777 nan 8.310 nan 0.000 0.470 215 T N 1.699 116.258 114.554 0.008 0.000 2.794 215 T HA 0.597 4.947 4.350 -0.000 0.000 0.280 215 T C -0.124 174.569 174.700 -0.013 0.000 0.987 215 T CA -0.590 61.519 62.100 0.015 0.000 0.993 215 T CB 1.548 70.448 68.868 0.054 0.000 0.939 215 T HN 0.235 nan 8.240 nan 0.000 0.449 216 K N 2.602 122.985 120.400 -0.027 0.000 2.578 216 K HA 0.652 4.972 4.320 -0.000 0.000 0.250 216 K C -1.716 174.855 176.600 -0.048 0.000 0.955 216 K CA -0.821 55.440 56.287 -0.043 0.000 0.825 216 K CB 1.415 33.892 32.500 -0.037 0.000 1.151 216 K HN 0.430 nan 8.250 nan 0.000 0.432 217 V N 3.213 123.086 119.914 -0.069 0.000 2.760 217 V HA 0.628 4.748 4.120 -0.000 0.000 0.309 217 V C -1.821 174.223 176.094 -0.084 0.000 1.077 217 V CA -0.489 61.769 62.300 -0.070 0.000 0.910 217 V CB 2.094 33.870 31.823 -0.079 0.000 1.008 217 V HN 0.879 nan 8.190 nan 0.000 0.424 218 D N 5.652 126.016 120.400 -0.060 0.000 2.344 218 D HA 0.450 5.090 4.640 -0.000 0.000 0.239 218 D C -0.953 175.325 176.300 -0.037 0.000 1.064 218 D CA -0.549 53.417 54.000 -0.057 0.000 0.829 218 D CB 2.038 42.820 40.800 -0.029 0.000 1.129 218 D HN 0.359 nan 8.370 nan 0.000 0.506 219 K N 1.885 122.256 120.400 -0.048 0.000 2.323 219 K HA 0.306 4.626 4.320 -0.000 0.000 0.259 219 K C -0.352 176.274 176.600 0.043 0.000 0.947 219 K CA -0.662 55.622 56.287 -0.005 0.000 0.819 219 K CB 2.720 35.206 32.500 -0.022 0.000 1.109 219 K HN 0.285 nan 8.250 nan 0.000 0.429 220 K N 3.557 124.007 120.400 0.084 0.000 2.183 220 K HA 0.317 4.637 4.320 -0.000 0.000 0.274 220 K C -0.120 176.587 176.600 0.178 0.000 1.009 220 K CA -0.630 55.740 56.287 0.138 0.000 0.888 220 K CB 0.654 33.229 32.500 0.124 0.000 1.078 220 K HN 0.375 nan 8.250 nan 0.000 0.459 221 I N 5.182 125.895 120.570 0.239 0.000 2.294 221 I HA 0.122 4.292 4.170 -0.000 0.000 0.295 221 I C 0.352 176.723 176.117 0.423 0.000 1.098 221 I CA 0.000 61.451 61.300 0.252 0.000 1.277 221 I CB 0.133 38.203 38.000 0.116 0.000 1.434 221 I HN 0.594 nan 8.210 nan 0.000 0.498 222 E N 7.274 127.676 120.200 0.336 0.000 2.250 222 E HA 0.534 4.884 4.350 -0.000 0.000 0.269 222 E C -2.149 174.703 176.600 0.419 0.000 1.018 222 E CA -1.553 55.044 56.400 0.329 0.000 0.873 222 E CB 0.946 30.753 29.700 0.178 0.000 1.134 222 E HN 0.296 nan 8.360 nan 0.000 0.403 223 P HA 0.000 nan 4.420 nan 0.000 0.216 223 P CA 0.000 63.291 63.100 0.319 0.000 0.800 223 P CB 0.000 31.718 31.700 0.030 0.000 0.726