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 3ogo_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTLXXXVQCF SRYPDHMKQH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAGITL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.583 174.600 -0.028 0.000 1.055 2 S CA 0.000 58.170 58.200 -0.049 0.000 1.107 2 S CB 0.000 63.160 63.200 -0.067 0.000 0.593 3 K N 1.993 122.377 120.400 -0.026 0.000 2.168 3 K HA 0.226 4.547 4.320 0.000 0.000 0.201 3 K C 1.881 178.475 176.600 -0.009 0.000 1.049 3 K CA 1.060 57.334 56.287 -0.021 0.000 0.974 3 K CB -0.823 31.659 32.500 -0.029 0.000 0.792 3 K HN 0.763 nan 8.250 nan 0.000 0.463 4 G N 1.192 109.997 108.800 0.008 0.000 2.470 4 G HA2 -0.274 3.686 3.960 0.000 0.000 0.220 4 G HA3 -0.274 3.686 3.960 0.000 0.000 0.220 4 G C 1.148 176.133 174.900 0.141 0.000 1.121 4 G CA 0.747 45.877 45.100 0.050 0.000 0.766 4 G HN 0.508 nan 8.290 nan 0.000 0.553 5 E N 0.677 120.954 120.200 0.129 0.000 2.108 5 E HA -0.267 4.083 4.350 0.000 0.000 0.203 5 E C 2.067 178.777 176.600 0.183 0.000 1.022 5 E CA 1.600 58.107 56.400 0.179 0.000 0.823 5 E CB -0.181 29.560 29.700 0.068 0.000 0.744 5 E HN 0.592 nan 8.360 nan 0.000 0.456 6 E N -0.173 120.066 120.200 0.066 0.000 2.463 6 E HA -0.141 4.209 4.350 0.000 0.000 0.201 6 E C 1.801 178.377 176.600 -0.039 0.000 1.045 6 E CA 0.360 56.772 56.400 0.020 0.000 0.872 6 E CB 0.013 29.704 29.700 -0.015 0.000 0.797 6 E HN 0.377 nan 8.360 nan 0.000 0.538 7 L N -0.911 120.244 121.223 -0.113 0.000 2.341 7 L HA -0.002 4.339 4.340 0.000 0.000 0.214 7 L C 0.949 177.586 176.870 -0.387 0.000 1.115 7 L CA 0.516 55.134 54.840 -0.370 0.000 0.820 7 L CB 0.168 41.840 42.059 -0.645 0.000 0.944 7 L HN 0.155 nan 8.230 nan 0.000 0.452 8 F N -1.430 118.567 119.950 0.078 0.000 2.653 8 F HA 0.044 4.571 4.527 0.000 0.000 0.304 8 F C 2.276 178.150 175.800 0.124 0.000 1.092 8 F CA 0.209 58.282 58.000 0.121 0.000 1.279 8 F CB -0.581 38.460 39.000 0.068 0.000 1.044 8 F HN 0.017 nan 8.300 nan 0.000 0.564 9 T N -1.991 112.679 114.554 0.194 0.000 2.721 9 T HA -0.063 4.287 4.350 0.000 0.000 0.268 9 T C 1.339 176.137 174.700 0.163 0.000 1.038 9 T CA 1.300 63.491 62.100 0.150 0.000 1.145 9 T CB -0.573 68.344 68.868 0.082 0.000 0.858 9 T HN 0.308 nan 8.240 nan 0.000 0.459 10 G N 0.021 108.917 108.800 0.159 0.000 3.243 10 G HA2 0.551 4.511 3.960 0.000 0.000 0.248 10 G HA3 0.551 4.511 3.960 0.000 0.000 0.248 10 G C -1.119 173.894 174.900 0.189 0.000 1.267 10 G CA -0.684 44.509 45.100 0.155 0.000 0.906 10 G HN 0.222 nan 8.290 nan 0.000 0.592 11 V N 0.463 120.456 119.914 0.131 0.000 2.521 11 V HA 0.361 4.481 4.120 0.000 0.000 0.286 11 V C -0.005 176.170 176.094 0.136 0.000 1.034 11 V CA -0.114 62.255 62.300 0.115 0.000 1.045 11 V CB 0.862 32.708 31.823 0.038 0.000 0.974 11 V HN 0.388 nan 8.190 nan 0.000 0.480 12 V N 7.668 127.704 119.914 0.204 0.000 2.555 12 V HA 0.453 4.573 4.120 0.000 0.000 0.302 12 V C -2.416 173.760 176.094 0.137 0.000 1.038 12 V CA -2.044 60.406 62.300 0.249 0.000 0.887 12 V CB 2.062 34.190 31.823 0.509 0.000 0.991 12 V HN 0.725 nan 8.190 nan 0.000 0.434 13 P HA 0.524 nan 4.420 nan 0.000 0.282 13 P C -0.950 176.373 177.300 0.038 0.000 1.249 13 P CA -0.261 62.858 63.100 0.032 0.000 0.806 13 P CB 0.834 32.553 31.700 0.032 0.000 0.984 14 I N 2.360 122.908 120.570 -0.037 0.000 2.509 14 I HA 0.439 4.609 4.170 0.000 0.000 0.293 14 I C -0.352 175.736 176.117 -0.047 0.000 1.020 14 I CA -0.841 60.439 61.300 -0.033 0.000 1.088 14 I CB 1.737 39.675 38.000 -0.104 0.000 1.267 14 I HN 0.067 nan 8.210 nan 0.000 0.430 15 L N 6.043 127.257 121.223 -0.014 0.000 2.386 15 L HA 0.662 5.002 4.340 0.000 0.000 0.271 15 L C -1.047 175.838 176.870 0.025 0.000 0.993 15 L CA -0.871 53.961 54.840 -0.013 0.000 0.819 15 L CB 2.403 44.462 42.059 0.001 0.000 1.294 15 L HN 0.264 nan 8.230 nan 0.000 0.414 16 V N 1.924 121.865 119.914 0.044 0.000 2.531 16 V HA 0.522 4.642 4.120 0.000 0.000 0.301 16 V C -0.719 175.458 176.094 0.140 0.000 1.034 16 V CA -0.732 61.649 62.300 0.135 0.000 0.865 16 V CB 1.884 33.885 31.823 0.295 0.000 0.995 16 V HN 0.585 nan 8.190 nan 0.000 0.424 17 E N 4.091 124.360 120.200 0.115 0.000 2.224 17 E HA 0.624 4.974 4.350 0.000 0.000 0.265 17 E C -1.338 175.306 176.600 0.074 0.000 0.878 17 E CA -0.563 55.891 56.400 0.090 0.000 0.759 17 E CB 3.006 32.737 29.700 0.052 0.000 1.164 17 E HN 0.641 nan 8.360 nan 0.000 0.414 18 L N 2.722 123.983 121.223 0.062 0.000 2.406 18 L HA 0.474 4.814 4.340 0.000 0.000 0.272 18 L C -1.384 175.414 176.870 -0.119 0.000 0.980 18 L CA -0.453 54.384 54.840 -0.004 0.000 0.831 18 L CB 1.511 43.592 42.059 0.037 0.000 1.253 18 L HN 0.149 nan 8.230 nan 0.000 0.406 19 D N 4.197 124.491 120.400 -0.176 0.000 2.233 19 D HA 0.653 5.294 4.640 0.000 0.000 0.240 19 D C -0.182 175.841 176.300 -0.462 0.000 1.074 19 D CA 0.021 53.847 54.000 -0.291 0.000 0.838 19 D CB 2.103 42.797 40.800 -0.176 0.000 1.124 19 D HN 0.761 nan 8.370 nan 0.000 0.475 20 G N 0.665 108.927 108.800 -0.897 0.000 2.524 20 G HA2 0.454 4.414 3.960 0.000 0.000 0.310 20 G HA3 0.454 4.414 3.960 0.000 0.000 0.310 20 G C -1.283 173.230 174.900 -0.644 0.000 1.279 20 G CA -0.507 43.946 45.100 -1.078 0.000 0.974 20 G HN 0.236 nan 8.290 nan 0.000 0.484 21 D N 0.934 121.211 120.400 -0.204 0.000 2.476 21 D HA 0.420 5.060 4.640 0.000 0.000 0.251 21 D C -1.056 175.305 176.300 0.102 0.000 1.291 21 D CA -0.242 53.761 54.000 0.005 0.000 0.939 21 D CB 1.868 42.652 40.800 -0.027 0.000 1.221 21 D HN 0.141 nan 8.370 nan 0.000 0.567 22 V N 4.742 124.775 119.914 0.200 0.000 2.350 22 V HA 0.301 4.421 4.120 0.000 0.000 0.285 22 V C 0.324 176.509 176.094 0.152 0.000 1.014 22 V CA -0.791 61.575 62.300 0.110 0.000 0.831 22 V CB 1.185 32.971 31.823 -0.061 0.000 1.000 22 V HN 0.661 nan 8.190 nan 0.000 0.433 23 N N 4.115 122.922 118.700 0.178 0.000 2.721 23 N HA -0.214 4.527 4.740 0.000 0.000 0.249 23 N C 1.214 176.794 175.510 0.116 0.000 1.072 23 N CA 1.767 54.932 53.050 0.192 0.000 0.710 23 N CB -0.980 37.658 38.487 0.251 0.000 0.993 23 N HN 1.440 nan 8.380 nan 0.000 0.547 24 G N -1.589 107.250 108.800 0.064 0.000 2.189 24 G HA2 -0.356 3.604 3.960 0.000 0.000 0.267 24 G HA3 -0.356 3.604 3.960 0.000 0.000 0.267 24 G C -0.192 174.658 174.900 -0.084 0.000 0.975 24 G CA 0.591 45.675 45.100 -0.026 0.000 0.644 24 G HN 0.718 nan 8.290 nan 0.000 0.537 25 H N 1.258 120.349 119.070 0.035 0.000 2.846 25 H HA 0.318 4.874 4.556 0.000 0.000 0.278 25 H C 0.657 176.069 175.328 0.141 0.000 1.117 25 H CA 0.141 56.217 56.048 0.046 0.000 1.406 25 H CB 0.619 30.375 29.762 -0.011 0.000 1.445 25 H HN 0.315 nan 8.280 nan 0.000 0.469 26 K N 3.149 123.663 120.400 0.189 0.000 2.118 26 K HA 0.394 4.714 4.320 0.000 0.000 0.264 26 K C -0.477 176.291 176.600 0.281 0.000 1.000 26 K CA -0.369 56.012 56.287 0.156 0.000 0.929 26 K CB 1.036 33.554 32.500 0.031 0.000 1.021 26 K HN 0.426 nan 8.250 nan 0.000 0.463 27 F N -2.800 117.130 119.950 -0.034 0.000 2.770 27 F HA 0.473 5.000 4.527 0.000 0.000 0.313 27 F C -1.356 174.424 175.800 -0.034 0.000 1.154 27 F CA -0.972 57.005 58.000 -0.039 0.000 0.923 27 F CB 1.140 40.094 39.000 -0.077 0.000 1.301 27 F HN 0.266 nan 8.300 nan 0.000 0.449 28 S N 0.920 116.653 115.700 0.055 0.000 2.548 28 S HA 0.888 5.358 4.470 0.000 0.000 0.286 28 S C -1.528 173.162 174.600 0.151 0.000 1.098 28 S CA -0.714 57.479 58.200 -0.011 0.000 0.930 28 S CB 2.209 65.410 63.200 0.002 0.000 1.070 28 S HN 0.678 nan 8.310 nan 0.000 0.480 29 V N 2.095 122.097 119.914 0.148 0.000 2.841 29 V HA 0.690 4.810 4.120 0.000 0.000 0.310 29 V C -0.706 175.542 176.094 0.257 0.000 1.090 29 V CA -0.577 61.891 62.300 0.279 0.000 0.930 29 V CB 2.372 34.415 31.823 0.367 0.000 1.014 29 V HN 0.874 nan 8.190 nan 0.000 0.425 30 S N 1.602 117.474 115.700 0.286 0.000 2.542 30 S HA 0.894 5.365 4.470 0.000 0.000 0.293 30 S C -0.077 174.630 174.600 0.178 0.000 1.089 30 S CA -0.564 57.756 58.200 0.200 0.000 0.961 30 S CB 2.079 65.347 63.200 0.113 0.000 1.062 30 S HN 1.187 nan 8.310 nan 0.000 0.483 31 G N 1.004 109.823 108.800 0.032 0.000 2.662 31 G HA2 0.656 4.616 3.960 0.000 0.000 0.302 31 G HA3 0.656 4.616 3.960 0.000 0.000 0.302 31 G C -1.507 173.230 174.900 -0.271 0.000 1.389 31 G CA -0.583 44.316 45.100 -0.335 0.000 0.998 31 G HN 0.564 nan 8.290 nan 0.000 0.502 32 E N -0.197 119.815 120.200 -0.313 0.000 2.277 32 E HA 0.760 5.110 4.350 0.000 0.000 0.266 32 E C 0.182 176.631 176.600 -0.252 0.000 0.901 32 E CA -0.486 55.787 56.400 -0.212 0.000 0.782 32 E CB 2.636 32.249 29.700 -0.145 0.000 1.228 32 E HN 0.957 nan 8.360 nan 0.000 0.424 33 G N 1.279 109.965 108.800 -0.190 0.000 2.351 33 G HA2 0.154 4.114 3.960 0.000 0.000 0.279 33 G HA3 0.154 4.114 3.960 0.000 0.000 0.279 33 G C -1.694 173.098 174.900 -0.180 0.000 1.297 33 G CA -0.841 44.143 45.100 -0.193 0.000 0.886 33 G HN 0.483 nan 8.290 nan 0.000 0.493 34 E N -1.083 118.989 120.200 -0.215 0.000 2.340 34 E HA 0.618 4.968 4.350 0.000 0.000 0.273 34 E C -0.286 176.085 176.600 -0.382 0.000 0.891 34 E CA -0.929 55.331 56.400 -0.232 0.000 0.757 34 E CB 2.504 32.116 29.700 -0.146 0.000 1.231 34 E HN 0.948 nan 8.360 nan 0.000 0.439 35 G N 0.524 108.980 108.800 -0.574 0.000 2.453 35 G HA2 0.470 4.431 3.960 0.000 0.000 0.323 35 G HA3 0.470 4.431 3.960 0.000 0.000 0.323 35 G C -1.267 173.520 174.900 -0.189 0.000 1.198 35 G CA -0.365 44.212 45.100 -0.873 0.000 0.959 35 G HN 0.435 nan 8.290 nan 0.000 0.482 36 D N 1.001 121.430 120.400 0.048 0.000 2.364 36 D HA 0.383 5.023 4.640 0.000 0.000 0.251 36 D C 1.136 177.653 176.300 0.362 0.000 1.282 36 D CA -0.225 53.923 54.000 0.247 0.000 0.927 36 D CB 1.276 42.142 40.800 0.110 0.000 1.267 36 D HN 0.375 nan 8.370 nan 0.000 0.531 37 A N 2.056 125.153 122.820 0.462 0.000 2.186 37 A HA -0.113 4.207 4.320 0.000 0.000 0.219 37 A C 1.927 179.672 177.584 0.267 0.000 1.159 37 A CA 1.390 53.621 52.037 0.323 0.000 0.680 37 A CB -0.147 18.981 19.000 0.212 0.000 0.787 37 A HN 0.491 nan 8.150 nan 0.000 0.467 38 T N -1.573 113.166 114.554 0.309 0.000 2.770 38 T HA -0.087 4.263 4.350 0.000 0.000 0.263 38 T C 1.228 176.064 174.700 0.226 0.000 1.039 38 T CA 1.501 63.756 62.100 0.258 0.000 1.142 38 T CB -0.332 68.728 68.868 0.320 0.000 0.868 38 T HN 0.680 nan 8.240 nan 0.000 0.435 39 Y N 0.310 120.703 120.300 0.156 0.000 2.457 39 Y HA 0.365 4.915 4.550 0.000 0.000 0.263 39 Y C 1.768 177.813 175.900 0.242 0.000 1.164 39 Y CA -0.425 57.788 58.100 0.188 0.000 1.274 39 Y CB 0.210 38.804 38.460 0.223 0.000 1.097 39 Y HN 0.307 nan 8.280 nan 0.000 0.523 40 G N 1.914 110.908 108.800 0.324 0.000 2.321 40 G HA2 -0.366 3.594 3.960 0.000 0.000 0.287 40 G HA3 -0.366 3.594 3.960 0.000 0.000 0.287 40 G C 0.084 175.099 174.900 0.191 0.000 1.018 40 G CA 0.536 45.787 45.100 0.251 0.000 0.855 40 G HN 0.404 nan 8.290 nan 0.000 0.507 41 K N -0.149 120.322 120.400 0.118 0.000 2.206 41 K HA 0.702 5.022 4.320 0.000 0.000 0.264 41 K C 0.093 176.527 176.600 -0.278 0.000 0.967 41 K CA -1.000 55.158 56.287 -0.215 0.000 0.844 41 K CB 0.652 33.057 32.500 -0.159 0.000 1.099 41 K HN 0.151 nan 8.250 nan 0.000 0.441 42 L N 3.304 124.301 121.223 -0.376 0.000 2.329 42 L HA 0.477 4.817 4.340 0.000 0.000 0.279 42 L C -0.626 176.056 176.870 -0.314 0.000 1.014 42 L CA -0.893 53.747 54.840 -0.334 0.000 0.814 42 L CB 2.182 44.094 42.059 -0.244 0.000 1.257 42 L HN 0.748 nan 8.230 nan 0.000 0.424 43 T N 2.929 117.321 114.554 -0.270 0.000 2.890 43 T HA 0.748 5.098 4.350 0.000 0.000 0.295 43 T C -0.503 174.072 174.700 -0.208 0.000 0.993 43 T CA -0.575 61.398 62.100 -0.212 0.000 0.979 43 T CB 1.462 70.219 68.868 -0.186 0.000 0.967 43 T HN 0.294 nan 8.240 nan 0.000 0.441 44 L N 1.812 122.921 121.223 -0.190 0.000 2.466 44 L HA 0.654 4.994 4.340 0.000 0.000 0.258 44 L C -0.634 176.060 176.870 -0.292 0.000 0.973 44 L CA -1.024 53.634 54.840 -0.304 0.000 0.826 44 L CB 2.923 44.743 42.059 -0.398 0.000 1.372 44 L HN 0.478 nan 8.230 nan 0.000 0.409 45 K N 1.766 121.924 120.400 -0.404 0.000 2.376 45 K HA 0.624 4.944 4.320 0.000 0.000 0.257 45 K C -1.810 174.543 176.600 -0.412 0.000 0.939 45 K CA -0.432 55.698 56.287 -0.262 0.000 0.809 45 K CB 1.247 33.659 32.500 -0.147 0.000 1.121 45 K HN 0.328 nan 8.250 nan 0.000 0.425 46 F N 4.647 124.545 119.950 -0.086 0.000 2.443 46 F HA 0.473 5.000 4.527 0.000 0.000 0.335 46 F C 0.286 176.097 175.800 0.019 0.000 1.104 46 F CA -0.924 57.063 58.000 -0.021 0.000 1.013 46 F CB 1.175 40.176 39.000 0.002 0.000 1.136 46 F HN 0.166 nan 8.300 nan 0.000 0.470 47 I N 2.084 122.855 120.570 0.335 0.000 2.530 47 I HA 0.202 4.372 4.170 0.000 0.000 0.297 47 I C -0.527 175.875 176.117 0.475 0.000 1.011 47 I CA -0.755 60.749 61.300 0.340 0.000 1.107 47 I CB 1.743 39.855 38.000 0.187 0.000 1.285 47 I HN 0.576 nan 8.210 nan 0.000 0.436 48 C N 5.365 124.963 119.300 0.496 0.000 2.281 48 C HA 0.294 4.754 4.460 0.000 0.000 0.336 48 C C 1.722 176.847 174.990 0.225 0.000 1.217 48 C CA -0.230 59.000 59.018 0.352 0.000 1.730 48 C CB -0.787 27.115 27.740 0.271 0.000 2.338 48 C HN 0.962 nan 8.230 nan 0.000 0.521 49 T N 0.648 115.313 114.554 0.185 0.000 3.148 49 T HA -0.024 4.327 4.350 0.000 0.000 0.253 49 T C 1.130 175.890 174.700 0.100 0.000 1.134 49 T CA 1.068 63.243 62.100 0.125 0.000 1.051 49 T CB -0.391 68.538 68.868 0.101 0.000 0.959 49 T HN 0.863 nan 8.240 nan 0.000 0.525 50 T N -2.780 111.842 114.554 0.115 0.000 3.085 50 T HA 0.633 4.983 4.350 0.000 0.000 0.264 50 T C 1.185 175.934 174.700 0.080 0.000 1.019 50 T CA 0.249 62.405 62.100 0.094 0.000 0.910 50 T CB 0.266 69.203 68.868 0.116 0.000 1.059 50 T HN 0.804 nan 8.240 nan 0.000 0.542 51 G N 1.776 110.624 108.800 0.080 0.000 2.456 51 G HA2 -0.055 3.905 3.960 0.000 0.000 0.204 51 G HA3 -0.055 3.905 3.960 0.000 0.000 0.204 51 G C -1.040 173.891 174.900 0.052 0.000 1.193 51 G CA -0.452 44.684 45.100 0.059 0.000 1.220 51 G HN 0.589 nan 8.290 nan 0.000 0.565 52 K N 0.469 120.878 120.400 0.014 0.000 2.249 52 K HA 0.579 4.899 4.320 0.000 0.000 0.280 52 K C -0.188 176.354 176.600 -0.097 0.000 1.033 52 K CA -0.683 55.585 56.287 -0.031 0.000 0.946 52 K CB 0.998 33.463 32.500 -0.057 0.000 1.005 52 K HN 0.572 nan 8.250 nan 0.000 0.469 53 L N 7.632 128.743 121.223 -0.186 0.000 2.360 53 L HA 0.217 4.557 4.340 0.000 0.000 0.276 53 L C -1.823 174.814 176.870 -0.389 0.000 1.121 53 L CA -1.424 53.165 54.840 -0.419 0.000 0.845 53 L CB 0.984 42.598 42.059 -0.742 0.000 1.143 53 L HN 0.656 nan 8.230 nan 0.000 0.452 54 P HA 0.013 nan 4.420 nan 0.000 0.245 54 P C -0.521 176.472 177.300 -0.512 0.000 1.212 54 P CA 0.461 63.314 63.100 -0.411 0.000 0.774 54 P CB 0.057 31.485 31.700 -0.452 0.000 0.999 55 V N -4.991 114.583 119.914 -0.567 0.000 3.007 55 V HA 0.675 4.795 4.120 0.000 0.000 0.311 55 V C -3.240 172.647 176.094 -0.346 0.000 1.120 55 V CA -3.353 58.598 62.300 -0.581 0.000 0.980 55 V CB 1.690 33.174 31.823 -0.565 0.000 1.033 55 V HN -0.336 nan 8.190 nan 0.000 0.429 56 P HA 0.223 nan 4.420 nan 0.000 0.271 56 P C -0.059 177.243 177.300 0.002 0.000 1.216 56 P CA 0.134 63.245 63.100 0.018 0.000 0.776 56 P CB 0.463 32.182 31.700 0.033 0.000 0.881 57 W N 3.528 124.902 121.300 0.124 0.000 2.318 57 W HA -0.139 4.521 4.660 0.000 0.000 0.313 57 W C -0.601 176.001 176.519 0.138 0.000 1.221 57 W CA 1.705 59.124 57.345 0.124 0.000 1.266 57 W CB -2.560 27.032 29.460 0.220 0.000 1.150 57 W HN 0.528 nan 8.180 nan 0.000 0.496 58 P HA -0.221 nan 4.420 nan 0.000 0.218 58 P C 1.557 179.166 177.300 0.515 0.000 1.146 58 P CA 2.851 66.239 63.100 0.481 0.000 0.813 58 P CB -0.613 31.366 31.700 0.465 0.000 0.778 59 T N -4.081 110.636 114.554 0.272 0.000 3.072 59 T HA -0.019 4.331 4.350 0.000 0.000 0.266 59 T C 1.494 176.503 174.700 0.514 0.000 1.127 59 T CA 0.780 63.086 62.100 0.344 0.000 1.107 59 T CB -0.909 68.020 68.868 0.101 0.000 0.910 59 T HN 0.088 nan 8.240 nan 0.000 0.513 60 L N -0.003 121.430 121.223 0.351 0.000 2.554 60 L HA 0.242 4.582 4.340 0.000 0.000 0.225 60 L C 2.565 179.546 176.870 0.185 0.000 1.104 60 L CA -0.091 54.902 54.840 0.256 0.000 0.866 60 L CB -0.113 42.020 42.059 0.123 0.000 1.047 60 L HN 0.115 nan 8.230 nan 0.000 0.468 61 V N 0.741 120.767 119.914 0.186 0.000 2.231 61 V HA -0.348 3.773 4.120 0.000 0.000 0.248 61 V C 2.818 178.944 176.094 0.054 0.000 1.054 61 V CA 2.822 65.114 62.300 -0.014 0.000 1.015 61 V CB -0.842 30.806 31.823 -0.293 0.000 0.638 61 V HN 0.687 nan 8.190 nan 0.000 0.444 62 T N -3.644 111.045 114.554 0.226 0.000 2.833 62 T HA -0.226 4.124 4.350 0.000 0.000 0.269 62 T C 1.753 176.614 174.700 0.267 0.000 1.054 62 T CA 2.117 64.383 62.100 0.277 0.000 1.135 62 T CB -0.605 68.566 68.868 0.506 0.000 0.869 62 T HN 0.438 nan 8.240 nan 0.000 0.466 63 T N 1.504 116.214 114.554 0.260 0.000 2.851 63 T HA 0.290 4.640 4.350 0.000 0.000 0.262 63 T C 1.009 175.795 174.700 0.144 0.000 1.043 63 T CA 0.172 62.396 62.100 0.205 0.000 1.140 63 T CB -0.440 68.539 68.868 0.185 0.000 0.872 63 T HN 0.312 nan 8.240 nan 0.000 0.446 69 Q N 0.821 120.579 119.800 -0.070 0.000 2.541 69 Q HA -0.051 4.289 4.340 0.000 0.000 0.215 69 Q C 1.954 177.604 176.000 -0.584 0.000 0.977 69 Q CA 1.479 56.978 55.803 -0.507 0.000 0.934 69 Q CB 0.033 28.117 28.738 -1.091 0.000 0.988 69 Q HN 1.139 nan 8.270 nan 0.000 0.521 70 C N -1.664 117.498 119.300 -0.232 0.000 2.491 70 C HA 0.074 4.534 4.460 0.000 0.000 0.277 70 C C 1.372 175.917 174.990 -0.741 0.000 1.455 70 C CA -0.421 58.370 59.018 -0.378 0.000 1.758 70 C CB -1.271 26.241 27.740 -0.379 0.000 1.745 70 C HN 0.232 nan 8.230 nan 0.000 0.558 71 F N 1.892 121.702 119.950 -0.233 0.000 2.660 71 F HA 0.275 4.802 4.527 0.000 0.000 0.302 71 F C 1.333 177.090 175.800 -0.071 0.000 1.103 71 F CA -0.173 57.743 58.000 -0.141 0.000 1.340 71 F CB -0.347 38.629 39.000 -0.039 0.000 1.048 71 F HN 0.017 nan 8.300 nan 0.000 0.551 72 S N 1.017 116.738 115.700 0.036 0.000 2.562 72 S HA 0.123 4.593 4.470 0.000 0.000 0.281 72 S C 0.524 175.210 174.600 0.144 0.000 1.333 72 S CA -0.563 57.678 58.200 0.068 0.000 1.052 72 S CB 0.567 63.790 63.200 0.040 0.000 0.884 72 S HN 0.280 nan 8.310 nan 0.000 0.506 73 R N 2.336 122.902 120.500 0.110 0.000 2.296 73 R HA 0.135 4.475 4.340 0.000 0.000 0.323 73 R C -1.483 174.852 176.300 0.059 0.000 1.067 73 R CA -0.083 56.089 56.100 0.120 0.000 0.946 73 R CB 0.097 30.460 30.300 0.105 0.000 0.991 73 R HN 0.568 nan 8.270 nan 0.000 0.448 74 Y N 6.463 126.765 120.300 0.004 0.000 2.367 74 Y HA 0.286 4.836 4.550 0.000 0.000 0.342 74 Y C -1.733 174.139 175.900 -0.047 0.000 0.979 74 Y CA -2.279 55.805 58.100 -0.027 0.000 1.161 74 Y CB 1.366 39.811 38.460 -0.024 0.000 1.155 74 Y HN 0.602 nan 8.280 nan 0.000 0.503 75 P HA -0.023 nan 4.420 nan 0.000 0.267 75 P C 0.098 177.387 177.300 -0.019 0.000 1.200 75 P CA 0.327 63.414 63.100 -0.022 0.000 0.772 75 P CB 0.896 32.539 31.700 -0.094 0.000 0.855 76 D N 0.221 120.659 120.400 0.063 0.000 2.123 76 D HA -0.219 4.421 4.640 0.000 0.000 0.196 76 D C 1.555 177.892 176.300 0.062 0.000 0.992 76 D CA 1.189 55.229 54.000 0.067 0.000 0.833 76 D CB -0.292 40.556 40.800 0.080 0.000 0.954 76 D HN 0.614 nan 8.370 nan 0.000 0.455 77 H N -0.419 118.675 119.070 0.040 0.000 2.567 77 H HA 0.025 4.582 4.556 0.000 0.000 0.276 77 H C 1.044 176.420 175.328 0.079 0.000 1.016 77 H CA 0.650 56.723 56.048 0.042 0.000 1.186 77 H CB -0.260 29.520 29.762 0.030 0.000 1.351 77 H HN 0.300 nan 8.280 nan 0.000 0.605 78 M N 0.073 119.537 119.600 -0.226 0.000 2.306 78 M HA 0.146 4.626 4.480 0.000 0.000 0.292 78 M C 1.377 177.711 176.300 0.057 0.000 1.018 78 M CA -0.100 55.177 55.300 -0.038 0.000 1.007 78 M CB 0.661 33.176 32.600 -0.142 0.000 1.510 78 M HN -0.005 nan 8.290 nan 0.000 0.537 79 K N 1.517 121.910 120.400 -0.010 0.000 2.442 79 K HA -0.136 4.184 4.320 0.000 0.000 0.199 79 K C 1.748 178.252 176.600 -0.160 0.000 1.044 79 K CA 0.918 57.172 56.287 -0.055 0.000 0.941 79 K CB -0.031 32.453 32.500 -0.027 0.000 0.759 79 K HN 0.459 nan 8.250 nan 0.000 0.472 80 Q N -0.103 119.559 119.800 -0.230 0.000 2.280 80 Q HA -0.056 4.284 4.340 0.000 0.000 0.202 80 Q C 0.254 175.986 176.000 -0.447 0.000 0.903 80 Q CA 0.862 56.470 55.803 -0.324 0.000 0.948 80 Q CB 0.228 28.762 28.738 -0.340 0.000 1.058 80 Q HN 0.441 nan 8.270 nan 0.000 0.493 81 H N -0.199 118.770 119.070 -0.168 0.000 3.058 81 H HA 0.182 4.738 4.556 0.000 0.000 0.266 81 H C -0.524 174.637 175.328 -0.278 0.000 1.135 81 H CA -0.300 55.632 56.048 -0.194 0.000 1.174 81 H CB 0.854 30.431 29.762 -0.308 0.000 1.581 81 H HN 0.224 nan 8.280 nan 0.000 0.553 82 D N 1.236 121.377 120.400 -0.432 0.000 2.517 82 D HA -0.048 4.592 4.640 0.000 0.000 0.220 82 D C 1.121 177.244 176.300 -0.294 0.000 1.158 82 D CA -0.411 53.117 54.000 -0.788 0.000 0.992 82 D CB -0.527 39.670 40.800 -1.004 0.000 1.058 82 D HN 0.119 nan 8.370 nan 0.000 0.516 83 F N 3.002 122.750 119.950 -0.337 0.000 2.069 83 F HA -0.211 4.316 4.527 0.000 0.000 0.298 83 F C 1.368 177.016 175.800 -0.254 0.000 1.113 83 F CA 1.433 59.236 58.000 -0.329 0.000 1.214 83 F CB -0.235 38.490 39.000 -0.459 0.000 0.978 83 F HN 0.187 nan 8.300 nan 0.000 0.474 84 F N 1.212 121.247 119.950 0.141 0.000 2.063 84 F HA -0.302 4.225 4.527 0.000 0.000 0.298 84 F C 2.410 178.212 175.800 0.003 0.000 1.105 84 F CA 2.224 60.309 58.000 0.141 0.000 1.215 84 F CB -1.132 37.948 39.000 0.133 0.000 0.972 84 F HN -0.069 nan 8.300 nan 0.000 0.483 85 K N 0.022 120.436 120.400 0.022 0.000 2.103 85 K HA -0.094 4.226 4.320 0.000 0.000 0.204 85 K C 2.252 178.875 176.600 0.037 0.000 1.052 85 K CA 1.383 57.687 56.287 0.028 0.000 0.945 85 K CB -0.442 32.018 32.500 -0.068 0.000 0.722 85 K HN 0.328 nan 8.250 nan 0.000 0.443 86 S N 0.796 116.421 115.700 -0.125 0.000 2.493 86 S HA -0.089 4.381 4.470 0.000 0.000 0.243 86 S C 1.722 176.215 174.600 -0.178 0.000 0.991 86 S CA 0.986 59.094 58.200 -0.154 0.000 0.957 86 S CB -0.123 62.952 63.200 -0.209 0.000 0.756 86 S HN 0.256 nan 8.310 nan 0.000 0.521 87 A N -0.055 122.629 122.820 -0.227 0.000 2.379 87 A HA 0.631 4.951 4.320 0.000 0.000 0.236 87 A C 0.409 177.979 177.584 -0.023 0.000 1.272 87 A CA -0.448 51.485 52.037 -0.173 0.000 0.886 87 A CB -0.257 18.580 19.000 -0.272 0.000 0.962 87 A HN 0.488 nan 8.150 nan 0.000 0.504 88 M N 0.082 119.711 119.600 0.048 0.000 2.409 88 M HA 0.429 4.909 4.480 0.000 0.000 0.329 88 M C -1.956 174.386 176.300 0.072 0.000 1.180 88 M CA -2.360 53.023 55.300 0.138 0.000 1.053 88 M CB 1.562 34.358 32.600 0.328 0.000 1.586 88 M HN -0.097 nan 8.290 nan 0.000 0.461 89 P HA 0.168 nan 4.420 nan 0.000 0.261 89 P C 0.445 177.827 177.300 0.137 0.000 1.268 89 P CA 0.219 63.452 63.100 0.222 0.000 0.833 89 P CB 0.364 32.105 31.700 0.068 0.000 1.231 90 E N 0.948 121.183 120.200 0.058 0.000 2.068 90 E HA 0.014 4.364 4.350 0.000 0.000 0.207 90 E C 1.104 177.713 176.600 0.015 0.000 1.032 90 E CA 2.344 58.763 56.400 0.032 0.000 0.839 90 E CB -0.616 29.096 29.700 0.019 0.000 0.758 90 E HN 0.326 nan 8.360 nan 0.000 0.457 91 G N -2.237 106.552 108.800 -0.019 0.000 2.423 91 G HA2 0.080 4.040 3.960 0.000 0.000 0.684 91 G HA3 0.080 4.040 3.960 0.000 0.000 0.684 91 G C -1.430 173.442 174.900 -0.045 0.000 1.309 91 G CA -0.600 44.422 45.100 -0.130 0.000 0.950 91 G HN 0.347 nan 8.290 nan 0.000 0.587 92 Y N -2.468 117.895 120.300 0.104 0.000 2.581 92 Y HA 0.800 5.351 4.550 0.000 0.000 0.345 92 Y C -0.173 175.818 175.900 0.151 0.000 1.036 92 Y CA -1.947 56.247 58.100 0.157 0.000 1.042 92 Y CB 1.093 39.719 38.460 0.276 0.000 1.289 92 Y HN 0.705 nan 8.280 nan 0.000 0.471 93 V N 2.710 122.878 119.914 0.424 0.000 2.432 93 V HA 0.333 4.453 4.120 0.000 0.000 0.275 93 V C -0.409 175.875 176.094 0.316 0.000 1.043 93 V CA -0.490 61.986 62.300 0.294 0.000 0.925 93 V CB 1.083 33.016 31.823 0.182 0.000 0.985 93 V HN 0.836 nan 8.190 nan 0.000 0.466 94 Q N 4.063 124.042 119.800 0.299 0.000 2.357 94 Q HA 0.411 4.751 4.340 0.000 0.000 0.266 94 Q C -0.802 175.299 176.000 0.168 0.000 1.021 94 Q CA -0.424 55.520 55.803 0.235 0.000 0.784 94 Q CB 1.214 30.134 28.738 0.304 0.000 1.243 94 Q HN 0.796 nan 8.270 nan 0.000 0.465 95 E N 3.707 123.984 120.200 0.129 0.000 2.171 95 E HA 0.509 4.859 4.350 0.000 0.000 0.271 95 E C -0.803 175.861 176.600 0.106 0.000 0.916 95 E CA -0.739 55.723 56.400 0.103 0.000 0.774 95 E CB 2.028 31.776 29.700 0.080 0.000 1.128 95 E HN 0.381 nan 8.360 nan 0.000 0.403 96 R N 1.047 121.602 120.500 0.092 0.000 2.795 96 R HA 0.510 4.850 4.340 0.000 0.000 0.275 96 R C -0.967 175.345 176.300 0.019 0.000 0.981 96 R CA -0.781 55.367 56.100 0.080 0.000 0.917 96 R CB 2.462 32.818 30.300 0.094 0.000 1.202 96 R HN 0.405 nan 8.270 nan 0.000 0.469 97 T N 2.683 117.229 114.554 -0.013 0.000 2.847 97 T HA 0.475 4.826 4.350 0.000 0.000 0.291 97 T C -0.120 174.411 174.700 -0.281 0.000 0.998 97 T CA -0.478 61.519 62.100 -0.170 0.000 0.967 97 T CB 0.836 69.573 68.868 -0.218 0.000 0.954 97 T HN 0.313 nan 8.240 nan 0.000 0.441 98 I N 3.606 123.933 120.570 -0.404 0.000 2.339 98 I HA 0.427 4.597 4.170 0.000 0.000 0.290 98 I C -0.851 174.916 176.117 -0.582 0.000 0.994 98 I CA -0.771 60.189 61.300 -0.566 0.000 1.191 98 I CB 1.023 38.611 38.000 -0.687 0.000 1.343 98 I HN 0.528 nan 8.210 nan 0.000 0.458 99 F N 6.087 125.859 119.950 -0.296 0.000 2.385 99 F HA 0.423 4.950 4.527 0.000 0.000 0.360 99 F C -0.148 175.466 175.800 -0.309 0.000 1.122 99 F CA -0.473 57.405 58.000 -0.203 0.000 1.090 99 F CB 0.654 39.601 39.000 -0.088 0.000 1.150 99 F HN 0.207 nan 8.300 nan 0.000 0.472 100 F N 2.634 122.578 119.950 -0.010 0.000 2.420 100 F HA 0.312 4.839 4.527 0.000 0.000 0.352 100 F C 0.555 176.346 175.800 -0.014 0.000 1.108 100 F CA -0.965 57.024 58.000 -0.020 0.000 1.162 100 F CB 0.867 39.825 39.000 -0.071 0.000 1.118 100 F HN 0.273 nan 8.300 nan 0.000 0.510 101 K N 3.130 123.618 120.400 0.147 0.000 2.484 101 K HA 0.001 4.321 4.320 0.000 0.000 0.280 101 K C 0.133 176.769 176.600 0.060 0.000 1.013 101 K CA 0.416 56.749 56.287 0.077 0.000 1.029 101 K CB -0.009 32.525 32.500 0.057 0.000 0.902 101 K HN 0.631 nan 8.250 nan 0.000 0.481 102 D N 1.860 122.273 120.400 0.022 0.000 2.911 102 D HA -0.220 4.420 4.640 0.000 0.000 0.227 102 D C -0.454 175.837 176.300 -0.014 0.000 1.164 102 D CA 1.500 55.502 54.000 0.003 0.000 0.782 102 D CB -0.615 40.191 40.800 0.009 0.000 1.094 102 D HN 0.721 nan 8.370 nan 0.000 0.425 103 D N -2.353 118.023 120.400 -0.039 0.000 3.309 103 D HA 0.542 5.182 4.640 0.000 0.000 0.335 103 D C 0.577 176.674 176.300 -0.338 0.000 1.393 103 D CA 0.268 54.178 54.000 -0.148 0.000 0.963 103 D CB 0.383 41.129 40.800 -0.091 0.000 1.431 103 D HN 0.023 nan 8.370 nan 0.000 0.583 104 G N -0.789 107.441 108.800 -0.949 0.000 2.525 104 G HA2 0.524 4.484 3.960 0.000 0.000 0.287 104 G HA3 0.524 4.484 3.960 0.000 0.000 0.287 104 G C -0.546 173.883 174.900 -0.784 0.000 1.350 104 G CA -0.351 43.969 45.100 -1.299 0.000 1.039 104 G HN 0.642 nan 8.290 nan 0.000 0.513 105 N N -2.623 115.829 118.700 -0.412 0.000 2.229 105 N HA 0.472 5.212 4.740 0.000 0.000 0.298 105 N C -1.790 173.928 175.510 0.348 0.000 1.114 105 N CA -0.827 52.198 53.050 -0.043 0.000 0.776 105 N CB 1.773 40.075 38.487 -0.307 0.000 1.501 105 N HN 0.298 nan 8.380 nan 0.000 0.474 106 Y N 0.338 120.755 120.300 0.195 0.000 2.330 106 Y HA 0.468 5.018 4.550 0.000 0.000 0.336 106 Y C 0.015 175.887 175.900 -0.046 0.000 1.036 106 Y CA -1.067 57.121 58.100 0.147 0.000 1.125 106 Y CB 1.469 40.055 38.460 0.210 0.000 1.194 106 Y HN 0.448 nan 8.280 nan 0.000 0.469 107 K N 2.040 122.511 120.400 0.119 0.000 2.292 107 K HA 0.568 4.889 4.320 0.000 0.000 0.257 107 K C -0.524 176.096 176.600 0.033 0.000 0.940 107 K CA -0.645 55.657 56.287 0.025 0.000 0.811 107 K CB 1.683 34.181 32.500 -0.003 0.000 1.120 107 K HN 0.743 nan 8.250 nan 0.000 0.428 108 T N -0.108 114.468 114.554 0.037 0.000 2.893 108 T HA 0.521 4.871 4.350 0.000 0.000 0.291 108 T C -0.658 174.072 174.700 0.051 0.000 1.028 108 T CA -1.029 61.093 62.100 0.037 0.000 0.995 108 T CB 1.959 70.862 68.868 0.059 0.000 1.051 108 T HN 0.534 nan 8.240 nan 0.000 0.470 109 R N 0.923 121.450 120.500 0.045 0.000 2.532 109 R HA 0.739 5.080 4.340 0.000 0.000 0.297 109 R C -1.510 174.832 176.300 0.071 0.000 0.984 109 R CA -0.628 55.509 56.100 0.062 0.000 0.884 109 R CB 1.674 32.002 30.300 0.047 0.000 1.182 109 R HN 1.040 nan 8.270 nan 0.000 0.442 110 A N 3.369 126.252 122.820 0.105 0.000 2.515 110 A HA 0.534 4.854 4.320 0.000 0.000 0.296 110 A C -1.429 176.234 177.584 0.130 0.000 1.094 110 A CA -0.740 51.364 52.037 0.113 0.000 0.718 110 A CB 1.932 21.015 19.000 0.137 0.000 1.307 110 A HN 0.753 nan 8.150 nan 0.000 0.408 111 E N 0.214 120.471 120.200 0.094 0.000 2.176 111 E HA 0.544 4.894 4.350 0.000 0.000 0.267 111 E C -1.508 175.102 176.600 0.016 0.000 0.893 111 E CA -0.579 55.862 56.400 0.069 0.000 0.761 111 E CB 2.311 32.037 29.700 0.044 0.000 1.133 111 E HN 0.336 nan 8.360 nan 0.000 0.409 112 V N 5.222 125.085 119.914 -0.085 0.000 2.378 112 V HA 0.445 4.566 4.120 0.000 0.000 0.288 112 V C -0.199 175.679 176.094 -0.361 0.000 1.016 112 V CA -0.433 61.724 62.300 -0.238 0.000 0.840 112 V CB 0.918 32.519 31.823 -0.370 0.000 0.994 112 V HN 0.652 nan 8.190 nan 0.000 0.431 113 K N 3.480 123.737 120.400 -0.240 0.000 2.614 113 K HA 0.519 4.839 4.320 0.000 0.000 0.293 113 K C -1.757 174.727 176.600 -0.194 0.000 1.045 113 K CA -0.864 55.308 56.287 -0.191 0.000 0.880 113 K CB 1.562 34.019 32.500 -0.071 0.000 1.552 113 K HN 0.191 nan 8.250 nan 0.000 0.404 114 F N 1.863 121.781 119.950 -0.052 0.000 2.411 114 F HA 0.235 4.762 4.527 0.000 0.000 0.350 114 F C 0.323 176.105 175.800 -0.030 0.000 1.114 114 F CA -0.192 57.782 58.000 -0.043 0.000 1.135 114 F CB 1.238 40.194 39.000 -0.073 0.000 1.120 114 F HN 0.265 nan 8.300 nan 0.000 0.495 115 E N 3.721 124.020 120.200 0.165 0.000 2.042 115 E HA 0.354 4.705 4.350 0.000 0.000 0.260 115 E C 0.937 177.607 176.600 0.117 0.000 0.975 115 E CA 0.100 56.561 56.400 0.102 0.000 0.799 115 E CB 0.797 30.533 29.700 0.059 0.000 1.131 115 E HN 0.893 nan 8.360 nan 0.000 0.423 116 G N 4.641 113.497 108.800 0.094 0.000 2.601 116 G HA2 -0.352 3.608 3.960 0.000 0.000 0.306 116 G HA3 -0.352 3.608 3.960 0.000 0.000 0.306 116 G C 0.509 175.442 174.900 0.055 0.000 1.172 116 G CA 0.420 45.547 45.100 0.046 0.000 0.966 116 G HN 0.519 nan 8.290 nan 0.000 0.542 117 D N 1.180 121.623 120.400 0.073 0.000 2.398 117 D HA 0.295 4.936 4.640 0.000 0.000 0.210 117 D C 0.690 177.138 176.300 0.247 0.000 1.094 117 D CA 0.824 54.869 54.000 0.075 0.000 0.839 117 D CB 0.447 41.251 40.800 0.006 0.000 0.963 117 D HN 0.306 nan 8.370 nan 0.000 0.506 118 T N 1.439 116.145 114.554 0.253 0.000 2.829 118 T HA 0.251 4.601 4.350 0.000 0.000 0.282 118 T C -0.204 174.574 174.700 0.130 0.000 0.990 118 T CA -0.555 61.658 62.100 0.187 0.000 1.028 118 T CB 1.902 70.822 68.868 0.087 0.000 0.951 118 T HN -0.106 nan 8.240 nan 0.000 0.460 119 L N 5.237 126.446 121.223 -0.023 0.000 2.281 119 L HA 0.548 4.888 4.340 0.000 0.000 0.285 119 L C -0.967 175.850 176.870 -0.089 0.000 1.074 119 L CA -0.181 54.479 54.840 -0.300 0.000 0.817 119 L CB 0.635 42.611 42.059 -0.137 0.000 1.168 119 L HN 0.385 nan 8.230 nan 0.000 0.434 120 V N 5.633 125.478 119.914 -0.115 0.000 2.487 120 V HA 0.358 4.478 4.120 0.000 0.000 0.298 120 V C -0.227 175.858 176.094 -0.015 0.000 1.028 120 V CA -0.841 61.441 62.300 -0.030 0.000 0.860 120 V CB 2.066 33.882 31.823 -0.011 0.000 0.991 120 V HN 0.765 nan 8.190 nan 0.000 0.427 121 N N 4.521 123.245 118.700 0.039 0.000 2.501 121 N HA 0.404 5.144 4.740 0.000 0.000 0.245 121 N C -0.520 175.035 175.510 0.075 0.000 0.974 121 N CA -0.397 52.695 53.050 0.071 0.000 0.941 121 N CB 0.762 39.325 38.487 0.126 0.000 1.122 121 N HN 0.550 nan 8.380 nan 0.000 0.507 122 R N 3.456 123.991 120.500 0.058 0.000 2.295 122 R HA 0.536 4.876 4.340 0.000 0.000 0.324 122 R C -0.554 175.779 176.300 0.054 0.000 0.968 122 R CA -0.590 55.541 56.100 0.051 0.000 0.837 122 R CB 1.093 31.413 30.300 0.033 0.000 1.133 122 R HN 0.489 nan 8.270 nan 0.000 0.450 123 I N 1.120 121.717 120.570 0.044 0.000 2.498 123 I HA 0.258 4.428 4.170 0.000 0.000 0.290 123 I C -0.309 175.800 176.117 -0.013 0.000 1.032 123 I CA -0.576 60.743 61.300 0.033 0.000 1.073 123 I CB 2.303 40.330 38.000 0.046 0.000 1.251 123 I HN 0.469 nan 8.210 nan 0.000 0.426 124 E N 6.318 126.508 120.200 -0.017 0.000 2.134 124 E HA 0.593 4.943 4.350 0.000 0.000 0.278 124 E C -1.544 175.020 176.600 -0.061 0.000 0.959 124 E CA -0.692 55.676 56.400 -0.053 0.000 0.783 124 E CB 1.758 31.438 29.700 -0.034 0.000 1.095 124 E HN 0.542 nan 8.360 nan 0.000 0.399 125 L N 4.206 125.355 121.223 -0.122 0.000 2.362 125 L HA 0.594 4.934 4.340 0.000 0.000 0.275 125 L C -1.405 175.384 176.870 -0.135 0.000 0.998 125 L CA -0.761 53.999 54.840 -0.134 0.000 0.820 125 L CB 1.212 43.153 42.059 -0.197 0.000 1.270 125 L HN 0.263 nan 8.230 nan 0.000 0.415 126 K N 3.295 123.654 120.400 -0.069 0.000 2.463 126 K HA 0.722 5.042 4.320 0.000 0.000 0.255 126 K C -0.820 175.827 176.600 0.079 0.000 0.942 126 K CA -0.353 55.928 56.287 -0.009 0.000 0.814 126 K CB 1.955 34.459 32.500 0.008 0.000 1.122 126 K HN 0.670 nan 8.250 nan 0.000 0.425 127 G N 5.032 113.913 108.800 0.135 0.000 2.557 127 G HA2 0.636 4.596 3.960 0.000 0.000 0.310 127 G HA3 0.636 4.596 3.960 0.000 0.000 0.310 127 G C -0.659 174.463 174.900 0.369 0.000 1.328 127 G CA -0.746 44.579 45.100 0.375 0.000 0.945 127 G HN 0.687 nan 8.290 nan 0.000 0.494 128 I N -1.241 119.560 120.570 0.385 0.000 3.108 128 I HA 0.707 4.877 4.170 0.000 0.000 0.312 128 I C -0.487 175.744 176.117 0.190 0.000 1.095 128 I CA -1.121 60.332 61.300 0.255 0.000 1.000 128 I CB 2.390 40.463 38.000 0.123 0.000 1.229 128 I HN 0.364 nan 8.210 nan 0.000 0.454 129 D N 0.770 121.235 120.400 0.109 0.000 2.800 129 D HA -0.205 4.435 4.640 0.000 0.000 0.232 129 D C -0.917 175.314 176.300 -0.116 0.000 1.137 129 D CA 1.135 55.128 54.000 -0.012 0.000 0.718 129 D CB -1.357 39.398 40.800 -0.074 0.000 1.084 129 D HN 0.396 nan 8.370 nan 0.000 0.432 130 F N 0.653 120.606 119.950 0.005 0.000 2.399 130 F HA 0.269 4.797 4.527 0.000 0.000 0.334 130 F C 1.515 177.295 175.800 -0.034 0.000 1.097 130 F CA -0.548 57.431 58.000 -0.035 0.000 1.076 130 F CB 0.984 39.940 39.000 -0.073 0.000 1.162 130 F HN -0.402 nan 8.300 nan 0.000 0.495 131 K N 3.101 123.566 120.400 0.109 0.000 2.349 131 K HA 0.042 4.362 4.320 0.000 0.000 0.288 131 K C 0.729 177.360 176.600 0.052 0.000 1.058 131 K CA -0.278 56.042 56.287 0.056 0.000 0.953 131 K CB 0.807 33.319 32.500 0.020 0.000 0.997 131 K HN 0.597 nan 8.250 nan 0.000 0.477 132 E N 1.532 121.755 120.200 0.038 0.000 2.265 132 E HA -0.191 4.159 4.350 0.000 0.000 0.196 132 E C 0.384 176.975 176.600 -0.015 0.000 0.996 132 E CA 1.353 57.760 56.400 0.013 0.000 0.832 132 E CB 0.131 29.848 29.700 0.029 0.000 0.756 132 E HN 0.546 nan 8.360 nan 0.000 0.491 133 D N -0.300 120.097 120.400 -0.006 0.000 2.538 133 D HA 0.138 4.778 4.640 0.000 0.000 0.231 133 D C 0.378 176.669 176.300 -0.015 0.000 1.229 133 D CA -0.084 53.907 54.000 -0.014 0.000 0.828 133 D CB 0.154 40.952 40.800 -0.004 0.000 1.035 133 D HN 0.033 nan 8.370 nan 0.000 0.495 134 G N -0.379 108.412 108.800 -0.016 0.000 2.588 134 G HA2 -0.018 3.942 3.960 0.000 0.000 0.278 134 G HA3 -0.018 3.942 3.960 0.000 0.000 0.278 134 G C 1.094 175.967 174.900 -0.044 0.000 1.307 134 G CA -0.414 44.679 45.100 -0.012 0.000 1.016 134 G HN 0.084 nan 8.290 nan 0.000 0.503 135 N N -0.782 117.896 118.700 -0.038 0.000 2.166 135 N HA -0.104 4.636 4.740 0.000 0.000 0.186 135 N C 2.171 177.591 175.510 -0.150 0.000 1.019 135 N CA 0.820 53.835 53.050 -0.059 0.000 0.856 135 N CB -0.180 38.295 38.487 -0.020 0.000 0.993 135 N HN 0.376 nan 8.380 nan 0.000 0.426 136 I N 1.031 121.476 120.570 -0.209 0.000 2.130 136 I HA -0.131 4.039 4.170 0.000 0.000 0.234 136 I C 2.212 178.016 176.117 -0.522 0.000 1.067 136 I CA 0.772 61.831 61.300 -0.402 0.000 1.339 136 I CB -0.615 37.064 38.000 -0.534 0.000 1.073 136 I HN 0.003 nan 8.210 nan 0.000 0.405 137 L N 0.198 121.176 121.223 -0.408 0.000 2.265 137 L HA -0.096 4.244 4.340 0.000 0.000 0.215 137 L C 2.117 178.766 176.870 -0.368 0.000 1.117 137 L CA 1.174 55.753 54.840 -0.436 0.000 0.782 137 L CB -0.895 41.010 42.059 -0.258 0.000 0.914 137 L HN 0.434 nan 8.230 nan 0.000 0.441 138 G N -3.075 105.577 108.800 -0.247 0.000 3.042 138 G HA2 -0.044 3.916 3.960 0.000 0.000 0.212 138 G HA3 -0.044 3.916 3.960 0.000 0.000 0.212 138 G C 0.249 175.125 174.900 -0.039 0.000 1.166 138 G CA -0.290 44.745 45.100 -0.109 0.000 0.767 138 G HN 0.500 nan 8.290 nan 0.000 0.546 139 H N -0.301 118.703 119.070 -0.110 0.000 2.680 139 H HA -0.113 4.443 4.556 0.000 0.000 0.328 139 H C 0.646 175.947 175.328 -0.045 0.000 1.139 139 H CA 1.225 57.219 56.048 -0.090 0.000 1.124 139 H CB -1.111 28.596 29.762 -0.092 0.000 1.584 139 H HN 0.469 nan 8.280 nan 0.000 0.410 140 K N 0.596 121.009 120.400 0.022 0.000 2.414 140 K HA 0.289 4.609 4.320 0.000 0.000 0.204 140 K C 0.888 177.516 176.600 0.047 0.000 1.026 140 K CA -0.135 56.172 56.287 0.034 0.000 1.108 140 K CB 1.135 33.643 32.500 0.012 0.000 0.855 140 K HN 0.156 nan 8.250 nan 0.000 0.517 141 L N 1.688 122.944 121.223 0.056 0.000 2.418 141 L HA 0.221 4.561 4.340 0.000 0.000 0.265 141 L C 0.430 177.379 176.870 0.131 0.000 1.143 141 L CA -0.261 54.631 54.840 0.086 0.000 0.809 141 L CB 0.749 42.850 42.059 0.070 0.000 1.124 141 L HN 0.136 nan 8.230 nan 0.000 0.456 142 E N 0.506 120.788 120.200 0.138 0.000 2.343 142 E HA 0.037 4.387 4.350 0.000 0.000 0.269 142 E C -1.041 175.693 176.600 0.223 0.000 1.047 142 E CA -0.377 56.117 56.400 0.157 0.000 0.874 142 E CB 0.855 30.625 29.700 0.117 0.000 1.033 142 E HN 0.295 nan 8.360 nan 0.000 0.409 143 Y N 5.102 125.464 120.300 0.104 0.000 2.530 143 Y HA 0.067 4.617 4.550 0.000 0.000 0.340 143 Y C -0.742 175.233 175.900 0.126 0.000 1.247 143 Y CA -0.168 58.005 58.100 0.121 0.000 1.727 143 Y CB -0.914 37.596 38.460 0.083 0.000 1.613 143 Y HN 0.526 nan 8.280 nan 0.000 0.464 144 N N 1.765 120.447 118.700 -0.031 0.000 3.501 144 N HA 0.248 4.988 4.740 0.000 0.000 0.235 144 N C -2.453 173.135 175.510 0.130 0.000 1.442 144 N CA -1.047 51.992 53.050 -0.019 0.000 0.872 144 N CB 0.853 39.358 38.487 0.031 0.000 1.414 144 N HN 0.167 nan 8.380 nan 0.000 0.485 145 Y N -0.516 119.779 120.300 -0.008 0.000 2.544 145 Y HA 0.554 5.104 4.550 0.000 0.000 0.342 145 Y C -0.967 174.948 175.900 0.024 0.000 1.062 145 Y CA -0.677 57.452 58.100 0.048 0.000 1.023 145 Y CB 1.876 40.366 38.460 0.050 0.000 1.308 145 Y HN 0.633 nan 8.280 nan 0.000 0.457 146 N N 0.493 119.096 118.700 -0.162 0.000 2.530 146 N HA 0.458 5.198 4.740 0.000 0.000 0.283 146 N C -1.443 173.864 175.510 -0.339 0.000 1.238 146 N CA -0.567 52.331 53.050 -0.253 0.000 0.971 146 N CB 1.653 39.889 38.487 -0.418 0.000 1.195 146 N HN 0.460 nan 8.380 nan 0.000 0.583 147 S N -0.205 115.192 115.700 -0.504 0.000 2.456 147 S HA 0.455 4.925 4.470 0.000 0.000 0.316 147 S C -0.929 173.370 174.600 -0.503 0.000 1.089 147 S CA -0.594 57.409 58.200 -0.329 0.000 1.101 147 S CB 0.353 63.475 63.200 -0.130 0.000 0.995 147 S HN 0.432 nan 8.310 nan 0.000 0.468 148 H N 0.941 120.005 119.070 -0.010 0.000 2.855 148 H HA 0.547 5.103 4.556 0.000 0.000 0.363 148 H C -0.667 174.617 175.328 -0.073 0.000 1.185 148 H CA -1.111 54.910 56.048 -0.047 0.000 1.174 148 H CB 0.844 30.585 29.762 -0.035 0.000 1.857 148 H HN 0.342 nan 8.280 nan 0.000 0.565 149 N N 0.764 119.481 118.700 0.029 0.000 2.476 149 N HA 0.219 4.959 4.740 0.000 0.000 0.257 149 N C -1.122 174.360 175.510 -0.047 0.000 0.970 149 N CA -0.463 52.541 53.050 -0.076 0.000 0.938 149 N CB 1.714 40.001 38.487 -0.333 0.000 1.144 149 N HN 0.235 nan 8.380 nan 0.000 0.500 150 V N 3.669 123.524 119.914 -0.098 0.000 2.372 150 V HA 0.061 4.181 4.120 0.000 0.000 0.261 150 V C -0.176 175.942 176.094 0.039 0.000 1.055 150 V CA -0.658 61.520 62.300 -0.203 0.000 0.930 150 V CB -0.511 31.030 31.823 -0.470 0.000 1.031 150 V HN 0.495 nan 8.190 nan 0.000 0.479 151 Y N 6.845 127.156 120.300 0.019 0.000 2.436 151 Y HA 0.516 5.067 4.550 0.000 0.000 0.343 151 Y C 0.023 175.909 175.900 -0.023 0.000 1.008 151 Y CA -0.346 57.763 58.100 0.015 0.000 1.241 151 Y CB 0.389 38.857 38.460 0.014 0.000 1.153 151 Y HN 0.524 nan 8.280 nan 0.000 0.521 152 I N 7.891 128.069 120.570 -0.654 0.000 2.607 152 I HA 0.502 4.672 4.170 0.000 0.000 0.305 152 I C -0.371 175.286 176.117 -0.767 0.000 0.995 152 I CA -0.957 59.977 61.300 -0.610 0.000 1.148 152 I CB 1.883 39.531 38.000 -0.587 0.000 1.323 152 I HN 0.709 nan 8.210 nan 0.000 0.461 153 M N 3.813 123.151 119.600 -0.437 0.000 2.562 153 M HA 0.631 5.111 4.480 0.000 0.000 0.281 153 M C -1.933 174.272 176.300 -0.158 0.000 1.195 153 M CA -0.468 54.658 55.300 -0.289 0.000 0.888 153 M CB 2.082 34.543 32.600 -0.232 0.000 1.731 153 M HN 0.642 nan 8.290 nan 0.000 0.493 154 A N 1.810 124.581 122.820 -0.082 0.000 2.327 154 A HA 0.521 4.842 4.320 0.000 0.000 0.283 154 A C -0.899 176.652 177.584 -0.055 0.000 1.127 154 A CA -0.232 51.761 52.037 -0.073 0.000 0.810 154 A CB 0.456 19.447 19.000 -0.016 0.000 1.066 154 A HN 0.741 nan 8.150 nan 0.000 0.492 155 D N 1.853 122.206 120.400 -0.077 0.000 2.483 155 D HA 0.245 4.885 4.640 0.000 0.000 0.281 155 D C 0.861 177.147 176.300 -0.022 0.000 1.174 155 D CA -0.183 53.791 54.000 -0.043 0.000 0.938 155 D CB 0.474 41.240 40.800 -0.056 0.000 1.002 155 D HN 0.556 nan 8.370 nan 0.000 0.501 156 K N 0.638 121.037 120.400 -0.002 0.000 2.152 156 K HA -0.185 4.135 4.320 0.000 0.000 0.206 156 K C 1.714 178.323 176.600 0.015 0.000 1.048 156 K CA 1.155 57.449 56.287 0.012 0.000 0.933 156 K CB 0.276 32.787 32.500 0.018 0.000 0.721 156 K HN 0.369 nan 8.250 nan 0.000 0.447 157 Q N 0.388 120.196 119.800 0.012 0.000 2.170 157 Q HA -0.112 4.228 4.340 0.000 0.000 0.203 157 Q C 0.897 176.908 176.000 0.018 0.000 0.976 157 Q CA 1.328 57.140 55.803 0.016 0.000 0.858 157 Q CB 0.293 29.040 28.738 0.015 0.000 0.907 157 Q HN 0.166 nan 8.270 nan 0.000 0.433 158 K N -0.318 120.090 120.400 0.013 0.000 2.373 158 K HA 0.081 4.401 4.320 0.000 0.000 0.202 158 K C -0.053 176.567 176.600 0.033 0.000 1.025 158 K CA -0.028 56.271 56.287 0.020 0.000 1.115 158 K CB 0.506 33.012 32.500 0.010 0.000 0.858 158 K HN 0.080 nan 8.250 nan 0.000 0.525 159 N N 0.969 119.690 118.700 0.034 0.000 2.727 159 N HA -0.184 4.556 4.740 0.000 0.000 0.249 159 N C -0.510 175.061 175.510 0.101 0.000 1.048 159 N CA 1.050 54.140 53.050 0.067 0.000 0.714 159 N CB -0.891 37.644 38.487 0.079 0.000 0.959 159 N HN 0.516 nan 8.380 nan 0.000 0.544 160 G N -1.000 107.793 108.800 -0.012 0.000 2.772 160 G HA2 0.649 4.609 3.960 0.000 0.000 0.284 160 G HA3 0.649 4.609 3.960 0.000 0.000 0.284 160 G C -0.942 173.699 174.900 -0.431 0.000 1.217 160 G CA -0.301 44.665 45.100 -0.223 0.000 0.831 160 G HN 0.642 nan 8.290 nan 0.000 0.523 161 I N -2.147 118.040 120.570 -0.640 0.000 2.608 161 I HA 0.725 4.895 4.170 0.000 0.000 0.295 161 I C -0.940 175.010 176.117 -0.279 0.000 1.049 161 I CA -1.047 59.959 61.300 -0.489 0.000 1.063 161 I CB 2.593 40.172 38.000 -0.702 0.000 1.248 161 I HN 0.223 nan 8.210 nan 0.000 0.424 162 K N 4.075 124.380 120.400 -0.159 0.000 2.211 162 K HA 0.691 5.011 4.320 0.000 0.000 0.275 162 K C -1.269 175.312 176.600 -0.033 0.000 1.024 162 K CA -0.586 55.671 56.287 -0.050 0.000 0.887 162 K CB 2.012 34.520 32.500 0.012 0.000 1.084 162 K HN 0.544 nan 8.250 nan 0.000 0.463 163 V N 4.575 124.513 119.914 0.040 0.000 2.769 163 V HA 0.451 4.571 4.120 0.000 0.000 0.312 163 V C -0.644 175.566 176.094 0.192 0.000 1.061 163 V CA -0.887 61.479 62.300 0.109 0.000 0.931 163 V CB 1.972 33.885 31.823 0.150 0.000 1.010 163 V HN 0.999 nan 8.190 nan 0.000 0.433 164 N N 3.248 122.110 118.700 0.270 0.000 2.405 164 N HA 0.683 5.423 4.740 0.000 0.000 0.274 164 N C -1.382 174.296 175.510 0.278 0.000 1.170 164 N CA -0.451 52.673 53.050 0.124 0.000 0.848 164 N CB 3.193 41.633 38.487 -0.080 0.000 1.629 164 N HN 0.606 nan 8.380 nan 0.000 0.481 165 F N -1.758 118.109 119.950 -0.138 0.000 2.978 165 F HA 0.596 5.123 4.527 0.000 0.000 0.324 165 F C -2.041 173.651 175.800 -0.180 0.000 1.157 165 F CA -1.033 56.883 58.000 -0.141 0.000 0.879 165 F CB 1.035 39.959 39.000 -0.126 0.000 1.364 165 F HN 0.366 nan 8.300 nan 0.000 0.465 166 K N 1.903 122.269 120.400 -0.056 0.000 2.545 166 K HA 0.578 4.898 4.320 0.000 0.000 0.252 166 K C -1.360 175.154 176.600 -0.143 0.000 0.948 166 K CA -0.540 55.657 56.287 -0.150 0.000 0.827 166 K CB 1.750 34.200 32.500 -0.083 0.000 1.128 166 K HN 0.506 nan 8.250 nan 0.000 0.429 167 I N 3.248 123.624 120.570 -0.324 0.000 2.474 167 I HA 0.220 4.390 4.170 0.000 0.000 0.287 167 I C 0.210 176.143 176.117 -0.305 0.000 1.048 167 I CA -0.351 60.617 61.300 -0.553 0.000 1.383 167 I CB 1.084 38.723 38.000 -0.602 0.000 1.412 167 I HN 0.477 nan 8.210 nan 0.000 0.531 168 R N 5.740 126.168 120.500 -0.121 0.000 2.239 168 R HA 0.341 4.681 4.340 0.000 0.000 0.332 168 R C -0.629 175.545 176.300 -0.211 0.000 0.988 168 R CA -0.625 55.420 56.100 -0.093 0.000 0.859 168 R CB 0.893 31.190 30.300 -0.006 0.000 1.148 168 R HN 0.480 nan 8.270 nan 0.000 0.482 169 H N 2.245 121.315 119.070 0.000 0.000 2.604 169 H HA 0.151 4.707 4.556 0.000 0.000 0.306 169 H C -0.154 175.182 175.328 0.014 0.000 1.075 169 H CA -0.643 55.403 56.048 -0.004 0.000 1.357 169 H CB 0.981 30.788 29.762 0.075 0.000 1.426 169 H HN 0.323 nan 8.280 nan 0.000 0.470 170 N N 3.093 121.857 118.700 0.106 0.000 2.452 170 N HA 0.030 4.770 4.740 0.000 0.000 0.266 170 N C -0.008 175.562 175.510 0.100 0.000 1.209 170 N CA -0.137 52.960 53.050 0.079 0.000 0.929 170 N CB 0.469 38.987 38.487 0.052 0.000 1.063 170 N HN 0.384 nan 8.380 nan 0.000 0.472 171 I N 1.378 121.997 120.570 0.081 0.000 2.488 171 I HA 0.047 4.217 4.170 0.000 0.000 0.299 171 I C 1.892 178.043 176.117 0.057 0.000 0.984 171 I CA -0.518 60.824 61.300 0.070 0.000 1.250 171 I CB 1.053 39.090 38.000 0.060 0.000 1.389 171 I HN 0.563 nan 8.210 nan 0.000 0.488 172 E N 2.807 123.040 120.200 0.055 0.000 2.401 172 E HA -0.207 4.143 4.350 0.000 0.000 0.199 172 E C 0.264 176.887 176.600 0.037 0.000 1.023 172 E CA 1.044 57.473 56.400 0.049 0.000 0.859 172 E CB -0.209 29.521 29.700 0.051 0.000 0.780 172 E HN 0.720 nan 8.360 nan 0.000 0.523 173 D N -0.138 120.282 120.400 0.033 0.000 2.328 173 D HA 0.072 4.712 4.640 0.000 0.000 0.221 173 D C 1.326 177.640 176.300 0.024 0.000 1.072 173 D CA 0.567 54.582 54.000 0.026 0.000 0.850 173 D CB 0.516 41.329 40.800 0.022 0.000 0.922 173 D HN 0.325 nan 8.370 nan 0.000 0.516 174 G N 0.319 109.136 108.800 0.027 0.000 2.232 174 G HA2 -0.276 3.684 3.960 0.000 0.000 0.226 174 G HA3 -0.276 3.684 3.960 0.000 0.000 0.226 174 G C 0.489 175.403 174.900 0.023 0.000 0.996 174 G CA 0.305 45.419 45.100 0.023 0.000 0.626 174 G HN 0.776 nan 8.290 nan 0.000 0.509 175 S N -0.507 115.209 115.700 0.027 0.000 2.655 175 S HA 0.765 5.235 4.470 0.000 0.000 0.265 175 S C 0.257 174.880 174.600 0.038 0.000 1.240 175 S CA 0.181 58.398 58.200 0.028 0.000 0.986 175 S CB 2.107 65.324 63.200 0.029 0.000 0.985 175 S HN 1.945 nan 8.310 nan 0.000 0.562 176 V N 0.035 119.972 119.914 0.039 0.000 2.789 176 V HA 0.669 4.789 4.120 0.000 0.000 0.311 176 V C -1.113 175.022 176.094 0.068 0.000 1.073 176 V CA -0.730 61.602 62.300 0.053 0.000 0.921 176 V CB 1.653 33.495 31.823 0.033 0.000 1.009 176 V HN 1.121 nan 8.190 nan 0.000 0.426 177 Q N 3.876 123.744 119.800 0.113 0.000 2.322 177 Q HA 0.662 5.002 4.340 0.000 0.000 0.265 177 Q C -1.650 174.446 176.000 0.159 0.000 0.985 177 Q CA -0.641 55.248 55.803 0.143 0.000 0.849 177 Q CB 1.736 30.589 28.738 0.192 0.000 1.274 177 Q HN 0.859 nan 8.270 nan 0.000 0.449 178 L N 3.196 124.479 121.223 0.100 0.000 2.290 178 L HA 0.556 4.896 4.340 0.000 0.000 0.284 178 L C -0.231 176.668 176.870 0.049 0.000 1.078 178 L CA 0.032 54.903 54.840 0.051 0.000 0.815 178 L CB 1.476 43.540 42.059 0.008 0.000 1.162 178 L HN 0.738 nan 8.230 nan 0.000 0.435 179 A N 2.162 124.972 122.820 -0.016 0.000 2.322 179 A HA 0.407 4.727 4.320 0.000 0.000 0.327 179 A C -0.588 176.932 177.584 -0.108 0.000 1.394 179 A CA -0.539 51.350 52.037 -0.247 0.000 0.921 179 A CB 0.047 18.834 19.000 -0.356 0.000 1.153 179 A HN 0.629 nan 8.150 nan 0.000 0.523 180 D N 1.977 122.324 120.400 -0.089 0.000 2.339 180 D HA 0.322 4.962 4.640 0.000 0.000 0.241 180 D C -0.374 175.902 176.300 -0.039 0.000 1.183 180 D CA 0.288 54.266 54.000 -0.037 0.000 0.859 180 D CB 0.146 40.987 40.800 0.068 0.000 1.067 180 D HN 0.548 nan 8.370 nan 0.000 0.484 181 H N 2.789 121.529 119.070 -0.550 0.000 2.473 181 H HA 0.368 4.924 4.556 0.000 0.000 0.327 181 H C -0.737 174.238 175.328 -0.587 0.000 1.105 181 H CA -0.082 55.605 56.048 -0.602 0.000 1.280 181 H CB 0.579 29.571 29.762 -1.284 0.000 1.450 181 H HN 0.363 nan 8.280 nan 0.000 0.492 182 Y N 1.136 121.404 120.300 -0.053 0.000 2.361 182 Y HA 0.311 4.861 4.550 0.000 0.000 0.337 182 Y C -0.092 175.836 175.900 0.046 0.000 0.965 182 Y CA -0.713 57.404 58.100 0.029 0.000 1.091 182 Y CB 1.812 40.323 38.460 0.085 0.000 1.182 182 Y HN 0.540 nan 8.280 nan 0.000 0.450 183 Q N 3.204 123.119 119.800 0.191 0.000 2.331 183 Q HA 0.495 4.835 4.340 0.000 0.000 0.272 183 Q C -1.851 174.218 176.000 0.114 0.000 1.062 183 Q CA -0.894 55.011 55.803 0.169 0.000 0.806 183 Q CB 2.130 31.012 28.738 0.240 0.000 1.312 183 Q HN 0.670 nan 8.270 nan 0.000 0.431 184 Q N 2.551 122.401 119.800 0.084 0.000 2.337 184 Q HA 0.479 4.819 4.340 0.000 0.000 0.270 184 Q C -1.465 174.534 176.000 -0.000 0.000 1.043 184 Q CA -0.848 54.970 55.803 0.024 0.000 0.794 184 Q CB 2.220 30.982 28.738 0.039 0.000 1.281 184 Q HN 0.599 nan 8.270 nan 0.000 0.446 185 N N 0.973 119.605 118.700 -0.114 0.000 2.346 185 N HA 0.486 5.226 4.740 0.000 0.000 0.289 185 N C -1.411 174.022 175.510 -0.129 0.000 1.027 185 N CA -0.332 52.632 53.050 -0.142 0.000 0.864 185 N CB 2.006 40.258 38.487 -0.391 0.000 1.370 185 N HN 0.463 nan 8.380 nan 0.000 0.481 186 T N -1.286 113.330 114.554 0.104 0.000 2.900 186 T HA 0.624 4.974 4.350 0.000 0.000 0.295 186 T C -3.004 171.903 174.700 0.346 0.000 1.044 186 T CA -2.103 60.112 62.100 0.192 0.000 0.995 186 T CB 2.275 71.213 68.868 0.116 0.000 1.072 186 T HN 0.130 nan 8.240 nan 0.000 0.473 187 P HA 0.325 nan 4.420 nan 0.000 0.275 187 P C 0.567 177.966 177.300 0.165 0.000 1.227 187 P CA -0.509 62.741 63.100 0.249 0.000 0.781 187 P CB 1.160 32.950 31.700 0.151 0.000 0.906 188 I N 0.832 121.481 120.570 0.131 0.000 2.333 188 I HA -0.022 4.148 4.170 0.000 0.000 0.246 188 I C 1.649 177.803 176.117 0.062 0.000 1.106 188 I CA 1.212 62.566 61.300 0.090 0.000 1.411 188 I CB -0.445 37.594 38.000 0.066 0.000 1.082 188 I HN 0.456 nan 8.210 nan 0.000 0.420 189 G N -0.323 108.506 108.800 0.048 0.000 2.568 189 G HA2 0.145 4.106 3.960 0.000 0.000 0.293 189 G HA3 0.145 4.106 3.960 0.000 0.000 0.293 189 G C -0.391 174.529 174.900 0.033 0.000 1.347 189 G CA -0.154 44.966 45.100 0.033 0.000 1.039 189 G HN 0.069 nan 8.290 nan 0.000 0.523 190 D N -0.945 119.468 120.400 0.022 0.000 2.417 190 D HA 0.167 4.807 4.640 0.000 0.000 0.207 190 D C 1.582 177.889 176.300 0.012 0.000 1.075 190 D CA 0.146 54.160 54.000 0.022 0.000 0.851 190 D CB 0.118 40.929 40.800 0.019 0.000 0.976 190 D HN 0.511 nan 8.370 nan 0.000 0.505 191 G N 2.596 111.398 108.800 0.002 0.000 2.109 191 G HA2 0.118 4.078 3.960 0.000 0.000 0.249 191 G HA3 0.118 4.078 3.960 0.000 0.000 0.249 191 G C -2.212 172.680 174.900 -0.013 0.000 1.126 191 G CA -0.591 44.504 45.100 -0.009 0.000 0.923 191 G HN -0.004 nan 8.290 nan 0.000 0.439 192 P HA 0.197 nan 4.420 nan 0.000 0.265 192 P C 0.291 177.576 177.300 -0.026 0.000 1.187 192 P CA -0.201 62.895 63.100 -0.007 0.000 0.766 192 P CB 0.871 32.566 31.700 -0.007 0.000 0.820 193 V N 0.719 120.621 119.914 -0.019 0.000 3.166 193 V HA 0.489 4.609 4.120 0.000 0.000 0.317 193 V C -0.088 175.991 176.094 -0.024 0.000 1.136 193 V CA -1.344 60.915 62.300 -0.068 0.000 1.035 193 V CB 1.132 32.872 31.823 -0.137 0.000 1.110 193 V HN 0.204 nan 8.190 nan 0.000 0.450 194 L N 1.840 123.031 121.223 -0.053 0.000 2.313 194 L HA 0.421 4.761 4.340 0.000 0.000 0.282 194 L C -0.598 176.345 176.870 0.122 0.000 1.092 194 L CA -0.084 54.753 54.840 -0.005 0.000 0.831 194 L CB 0.668 42.684 42.059 -0.073 0.000 1.159 194 L HN 0.446 nan 8.230 nan 0.000 0.442 195 L N 6.066 127.341 121.223 0.086 0.000 2.277 195 L HA 0.413 4.754 4.340 0.000 0.000 0.284 195 L C -2.094 174.837 176.870 0.102 0.000 1.028 195 L CA -1.929 52.970 54.840 0.097 0.000 0.835 195 L CB 1.119 43.218 42.059 0.067 0.000 1.215 195 L HN 0.366 nan 8.230 nan 0.000 0.425 196 P HA 0.139 nan 4.420 nan 0.000 0.272 196 P C -0.732 176.686 177.300 0.196 0.000 1.223 196 P CA -0.421 62.833 63.100 0.257 0.000 0.784 196 P CB 0.711 32.581 31.700 0.283 0.000 0.923 197 D N 0.959 121.473 120.400 0.191 0.000 2.360 197 D HA 0.064 4.704 4.640 0.000 0.000 0.242 197 D C 0.230 176.540 176.300 0.016 0.000 1.184 197 D CA 0.096 54.112 54.000 0.027 0.000 0.930 197 D CB 0.145 40.914 40.800 -0.050 0.000 1.161 197 D HN 0.270 nan 8.370 nan 0.000 0.447 198 N N 1.964 120.678 118.700 0.022 0.000 2.359 198 N HA -0.002 4.738 4.740 0.000 0.000 0.261 198 N C 0.325 175.872 175.510 0.061 0.000 1.267 198 N CA 0.594 53.644 53.050 -0.000 0.000 0.864 198 N CB 0.201 38.741 38.487 0.089 0.000 1.063 198 N HN 0.507 nan 8.380 nan 0.000 0.474 199 H N -0.549 118.411 119.070 -0.183 0.000 3.054 199 H HA 0.473 5.029 4.556 0.000 0.000 0.271 199 H C -1.247 174.069 175.328 -0.019 0.000 1.551 199 H CA -0.800 55.175 56.048 -0.123 0.000 1.196 199 H CB 0.842 30.472 29.762 -0.219 0.000 1.867 199 H HN 0.499 nan 8.280 nan 0.000 0.637 200 Y N -0.577 119.631 120.300 -0.155 0.000 2.656 200 Y HA 0.662 5.212 4.550 0.000 0.000 0.334 200 Y C -2.166 173.666 175.900 -0.114 0.000 1.179 200 Y CA -1.486 56.505 58.100 -0.180 0.000 1.050 200 Y CB 1.119 39.569 38.460 -0.016 0.000 1.308 200 Y HN 0.567 nan 8.280 nan 0.000 0.456 201 L N 2.850 124.165 121.223 0.154 0.000 2.313 201 L HA 0.626 4.966 4.340 0.000 0.000 0.283 201 L C -0.145 176.825 176.870 0.166 0.000 1.013 201 L CA -1.008 53.858 54.840 0.044 0.000 0.816 201 L CB 2.028 44.045 42.059 -0.069 0.000 1.236 201 L HN 0.802 nan 8.230 nan 0.000 0.419 202 S N 1.990 117.783 115.700 0.155 0.000 2.442 202 S HA 0.652 5.122 4.470 0.000 0.000 0.297 202 S C -0.129 174.515 174.600 0.073 0.000 1.131 202 S CA -0.428 57.864 58.200 0.154 0.000 1.092 202 S CB 0.914 64.237 63.200 0.205 0.000 0.998 202 S HN 0.716 nan 8.310 nan 0.000 0.478 203 T N 1.604 116.197 114.554 0.064 0.000 2.940 203 T HA 0.789 5.139 4.350 0.000 0.000 0.288 203 T C -1.086 173.672 174.700 0.097 0.000 1.045 203 T CA -0.782 61.364 62.100 0.078 0.000 1.018 203 T CB 1.579 70.493 68.868 0.077 0.000 1.151 203 T HN 0.881 nan 8.240 nan 0.000 0.529 204 Q N 0.073 119.952 119.800 0.131 0.000 2.518 204 Q HA 0.591 4.931 4.340 0.000 0.000 0.254 204 Q C -1.947 174.148 176.000 0.159 0.000 0.962 204 Q CA -0.932 54.954 55.803 0.139 0.000 0.982 204 Q CB 1.240 30.046 28.738 0.113 0.000 1.516 204 Q HN 0.623 nan 8.270 nan 0.000 0.426 205 S N 0.581 116.376 115.700 0.158 0.000 2.569 205 S HA 0.958 5.428 4.470 0.000 0.000 0.280 205 S C -1.427 173.228 174.600 0.092 0.000 1.111 205 S CA -0.405 57.846 58.200 0.084 0.000 0.887 205 S CB 1.974 65.148 63.200 -0.043 0.000 1.095 205 S HN 0.853 nan 8.310 nan 0.000 0.476 206 A N 2.288 125.128 122.820 0.034 0.000 2.343 206 A HA 0.786 5.106 4.320 0.000 0.000 0.308 206 A C -1.049 176.507 177.584 -0.047 0.000 1.092 206 A CA -0.627 51.422 52.037 0.020 0.000 0.751 206 A CB 0.506 19.535 19.000 0.047 0.000 1.203 206 A HN 0.727 nan 8.150 nan 0.000 0.452 207 L N 2.180 123.330 121.223 -0.122 0.000 2.325 207 L HA 0.754 5.094 4.340 0.000 0.000 0.279 207 L C 0.435 177.238 176.870 -0.112 0.000 1.054 207 L CA -0.380 54.302 54.840 -0.265 0.000 0.804 207 L CB 1.768 43.374 42.059 -0.756 0.000 1.200 207 L HN 0.873 nan 8.230 nan 0.000 0.436 208 S N 0.989 116.722 115.700 0.054 0.000 2.656 208 S HA 0.659 5.129 4.470 0.000 0.000 0.273 208 S C -1.306 173.423 174.600 0.217 0.000 1.168 208 S CA -1.238 57.074 58.200 0.187 0.000 0.817 208 S CB 2.374 65.630 63.200 0.093 0.000 1.146 208 S HN 0.354 nan 8.310 nan 0.000 0.475 209 K N 1.056 121.553 120.400 0.162 0.000 2.259 209 K HA 0.479 4.799 4.320 0.000 0.000 0.252 209 K C -1.513 175.237 176.600 0.251 0.000 0.936 209 K CA -0.521 55.864 56.287 0.163 0.000 0.810 209 K CB 1.891 34.403 32.500 0.019 0.000 1.143 209 K HN 0.797 nan 8.250 nan 0.000 0.427 210 D N 2.902 123.561 120.400 0.431 0.000 2.316 210 D HA 0.188 4.828 4.640 0.000 0.000 0.245 210 D C -1.801 174.510 176.300 0.019 0.000 1.171 210 D CA -2.098 51.947 54.000 0.074 0.000 0.856 210 D CB 1.355 42.079 40.800 -0.126 0.000 1.090 210 D HN 0.060 nan 8.370 nan 0.000 0.476 211 P HA 0.032 nan 4.420 nan 0.000 0.237 211 P C 0.303 177.589 177.300 -0.022 0.000 1.178 211 P CA 0.417 63.524 63.100 0.012 0.000 0.766 211 P CB 0.348 32.055 31.700 0.012 0.000 0.876 212 N N -0.775 117.889 118.700 -0.059 0.000 2.325 212 N HA 0.000 4.740 4.740 0.000 0.000 0.182 212 N C 0.444 175.892 175.510 -0.102 0.000 1.088 212 N CA 0.423 53.433 53.050 -0.067 0.000 0.879 212 N CB 0.012 38.461 38.487 -0.064 0.000 0.983 212 N HN 0.157 nan 8.380 nan 0.000 0.471 213 E N 1.256 121.343 120.200 -0.189 0.000 2.200 213 E HA 0.186 4.536 4.350 0.000 0.000 0.283 213 E C 0.196 176.712 176.600 -0.139 0.000 1.015 213 E CA 0.029 56.266 56.400 -0.273 0.000 0.819 213 E CB 0.778 30.073 29.700 -0.674 0.000 1.081 213 E HN -0.025 nan 8.360 nan 0.000 0.397 214 K N 3.351 123.717 120.400 -0.055 0.000 2.355 214 K HA 0.231 4.551 4.320 0.000 0.000 0.198 214 K C 0.355 176.989 176.600 0.057 0.000 1.039 214 K CA -0.149 56.146 56.287 0.012 0.000 1.075 214 K CB 0.696 33.198 32.500 0.004 0.000 0.870 214 K HN 0.273 nan 8.250 nan 0.000 0.540 215 R N 1.417 121.957 120.500 0.066 0.000 2.543 215 R HA 0.082 4.422 4.340 0.000 0.000 0.268 215 R C -0.292 176.157 176.300 0.250 0.000 1.067 215 R CA -0.567 55.609 56.100 0.126 0.000 1.142 215 R CB 0.518 30.882 30.300 0.108 0.000 1.110 215 R HN -0.069 nan 8.270 nan 0.000 0.549 216 D N 2.068 122.621 120.400 0.256 0.000 2.382 216 D HA -0.001 4.639 4.640 0.000 0.000 0.259 216 D C -0.601 176.008 176.300 0.516 0.000 1.224 216 D CA 0.692 54.906 54.000 0.357 0.000 0.894 216 D CB 0.249 41.238 40.800 0.315 0.000 1.127 216 D HN 0.477 nan 8.370 nan 0.000 0.487 217 H N 1.592 120.752 119.070 0.150 0.000 3.008 217 H HA 0.543 5.099 4.556 0.000 0.000 0.354 217 H C -1.510 173.363 175.328 -0.758 0.000 1.252 217 H CA -1.173 54.758 56.048 -0.195 0.000 1.117 217 H CB 1.156 30.862 29.762 -0.094 0.000 1.857 217 H HN 0.364 nan 8.280 nan 0.000 0.547 218 M N 2.580 121.652 119.600 -0.880 0.000 2.213 218 M HA 0.386 4.866 4.480 0.000 0.000 0.286 218 M C -1.956 174.276 176.300 -0.113 0.000 1.008 218 M CA -0.834 54.063 55.300 -0.672 0.000 0.937 218 M CB 1.820 33.834 32.600 -0.977 0.000 1.600 218 M HN 0.395 nan 8.290 nan 0.000 0.450 219 V N 5.589 125.506 119.914 0.005 0.000 2.407 219 V HA 0.479 4.599 4.120 0.000 0.000 0.278 219 V C -0.744 175.362 176.094 0.019 0.000 1.037 219 V CA -0.665 61.661 62.300 0.043 0.000 0.900 219 V CB 1.396 33.260 31.823 0.069 0.000 0.983 219 V HN 0.752 nan 8.190 nan 0.000 0.459 220 L N 6.809 128.047 121.223 0.025 0.000 2.356 220 L HA 0.756 5.096 4.340 0.000 0.000 0.277 220 L C -1.108 175.727 176.870 -0.057 0.000 0.996 220 L CA -0.399 54.443 54.840 0.002 0.000 0.822 220 L CB 1.659 43.777 42.059 0.099 0.000 1.256 220 L HN 0.597 nan 8.230 nan 0.000 0.413 221 L N 4.609 125.784 121.223 -0.080 0.000 2.333 221 L HA 0.713 5.053 4.340 0.000 0.000 0.280 221 L C -0.962 175.800 176.870 -0.181 0.000 1.004 221 L CA 0.133 54.885 54.840 -0.147 0.000 0.820 221 L CB 1.552 43.561 42.059 -0.084 0.000 1.247 221 L HN 0.855 nan 8.230 nan 0.000 0.416 222 E N 4.072 124.065 120.200 -0.344 0.000 2.308 222 E HA 0.492 4.842 4.350 0.000 0.000 0.275 222 E C -1.996 174.321 176.600 -0.472 0.000 0.890 222 E CA -0.563 55.677 56.400 -0.267 0.000 0.754 222 E CB 1.384 30.988 29.700 -0.159 0.000 1.207 222 E HN 0.517 nan 8.360 nan 0.000 0.426 223 F N 2.651 122.609 119.950 0.012 0.000 2.507 223 F HA 0.534 5.061 4.527 0.000 0.000 0.325 223 F C -0.711 175.098 175.800 0.015 0.000 1.116 223 F CA -0.773 57.242 58.000 0.025 0.000 0.930 223 F CB 2.153 41.174 39.000 0.035 0.000 1.146 223 F HN 0.166 nan 8.300 nan 0.000 0.447 224 V N 2.273 122.293 119.914 0.177 0.000 2.623 224 V HA 0.575 4.695 4.120 0.000 0.000 0.304 224 V C -0.533 175.595 176.094 0.056 0.000 1.054 224 V CA -0.603 61.746 62.300 0.081 0.000 0.882 224 V CB 2.079 33.907 31.823 0.008 0.000 1.002 224 V HN 0.804 nan 8.190 nan 0.000 0.424 225 T N 3.186 117.747 114.554 0.012 0.000 2.887 225 T HA 0.780 5.130 4.350 0.000 0.000 0.288 225 T C 0.127 174.724 174.700 -0.172 0.000 1.021 225 T CA -0.252 61.814 62.100 -0.057 0.000 1.000 225 T CB 1.989 70.842 68.868 -0.025 0.000 1.034 225 T HN 0.972 nan 8.240 nan 0.000 0.467 226 A N 1.428 124.036 122.820 -0.354 0.000 2.287 226 A HA 0.943 5.263 4.320 0.000 0.000 0.273 226 A C 0.184 177.530 177.584 -0.396 0.000 1.091 226 A CA -0.157 51.570 52.037 -0.516 0.000 0.817 226 A CB 0.172 18.483 19.000 -1.148 0.000 1.069 226 A HN 1.353 nan 8.150 nan 0.000 0.492 227 A N -1.555 120.962 122.820 -0.505 0.000 2.483 227 A HA 0.715 5.035 4.320 0.000 0.000 0.294 227 A C 0.462 177.589 177.584 -0.763 0.000 1.077 227 A CA 0.131 51.829 52.037 -0.566 0.000 0.633 227 A CB -0.234 18.434 19.000 -0.552 0.000 1.318 227 A HN 2.644 nan 8.150 nan 0.000 0.455 228 G N -1.411 107.089 108.800 -0.499 0.000 2.201 228 G HA2 -0.053 3.907 3.960 0.000 0.000 0.212 228 G HA3 -0.053 3.907 3.960 0.000 0.000 0.212 228 G C -0.025 174.849 174.900 -0.044 0.000 0.994 228 G CA 0.234 45.202 45.100 -0.220 0.000 0.644 228 G HN 1.158 nan 8.290 nan 0.000 0.508 229 I N 1.810 122.348 120.570 -0.054 0.000 2.646 229 I HA 0.579 4.749 4.170 0.000 0.000 0.299 229 I C 0.649 176.863 176.117 0.162 0.000 1.036 229 I CA -0.113 61.202 61.300 0.024 0.000 1.074 229 I CB 2.055 40.020 38.000 -0.058 0.000 1.258 229 I HN 0.265 nan 8.210 nan 0.000 0.430 230 T N 2.478 117.106 114.554 0.123 0.000 2.910 230 T HA 0.646 4.996 4.350 0.000 0.000 0.287 230 T C -0.188 174.466 174.700 -0.077 0.000 1.050 230 T CA -0.807 61.311 62.100 0.029 0.000 1.011 230 T CB 1.822 70.694 68.868 0.006 0.000 1.195 230 T HN 0.118 nan 8.240 nan 0.000 0.540 231 L N 0.000 121.099 121.223 -0.207 0.000 2.949 231 L HA 0.000 4.340 4.340 0.000 0.000 0.249 231 L CA 0.000 54.731 54.840 -0.181 0.000 0.813 231 L CB 0.000 41.924 42.059 -0.225 0.000 0.961 231 L HN 0.000 nan 8.230 nan 0.000 0.502