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 3kps_1_D DATA FIRST_RESID 2 DATA SEQUENCE KTTQXPNSME SNEEEPVHLP cNHSTISGDY IHWYRQLPSQ GPEYVIHGLT DATA SEQUENCE SXNVNNRXXM ASLAIAEDRK SSTLILHRAT LRDAAVYYcI LPLAGGTSYX DATA SEQUENCE GKLTFGQGTI LTVHPNIQNP DPAVYQLRDS KSSDKSVcLF TDFDSQTNVS DATA SEQUENCE QSKDSDVYIT DKTVLDMRSM DFKSNSAVAW SNKSDFAcAN AFNNSIIPED DATA SEQUENCE TFFPS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.616 176.600 0.026 0.000 0.988 2 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 2 K CB 0.000 32.501 32.500 0.002 0.000 1.064 3 T N -0.312 114.255 114.554 0.021 0.000 2.916 3 T HA 0.815 5.180 4.350 0.025 0.000 0.292 3 T C -0.571 174.145 174.700 0.027 0.000 1.055 3 T CA -0.636 61.490 62.100 0.043 0.000 1.009 3 T CB 1.687 70.569 68.868 0.023 0.000 1.118 3 T HN 0.579 nan 8.240 nan 0.000 0.497 4 T N 0.478 115.046 114.554 0.024 0.000 2.848 4 T HA 0.734 5.099 4.350 0.025 0.000 0.285 4 T C -0.706 174.011 174.700 0.027 0.000 0.995 4 T CA -0.885 61.228 62.100 0.023 0.000 0.970 4 T CB 1.705 70.583 68.868 0.017 0.000 0.976 4 T HN 0.942 nan 8.240 nan 0.000 0.441 8 N N 0.475 119.202 118.700 0.045 0.000 2.244 8 N HA -0.048 4.707 4.740 0.025 0.000 0.183 8 N C 0.158 175.694 175.510 0.043 0.000 1.016 8 N CA 1.359 54.436 53.050 0.044 0.000 0.866 8 N CB 0.438 38.949 38.487 0.040 0.000 0.980 8 N HN 0.537 nan 8.380 nan 0.000 0.430 9 S N -0.955 114.770 115.700 0.041 0.000 2.625 9 S HA 0.611 5.096 4.470 0.025 0.000 0.271 9 S C -1.023 173.596 174.600 0.031 0.000 1.161 9 S CA -0.921 57.302 58.200 0.038 0.000 0.820 9 S CB 2.523 65.746 63.200 0.039 0.000 1.137 9 S HN 0.141 nan 8.310 nan 0.000 0.470 10 M N 1.420 121.030 119.600 0.018 0.000 2.365 10 M HA 0.509 5.003 4.480 0.025 0.000 0.288 10 M C -2.205 174.078 176.300 -0.029 0.000 1.152 10 M CA -0.180 55.120 55.300 -0.001 0.000 0.948 10 M CB 1.970 34.560 32.600 -0.016 0.000 1.729 10 M HN 0.839 nan 8.290 nan 0.000 0.487 11 E N 2.113 122.301 120.200 -0.021 0.000 2.244 11 E HA 0.831 5.196 4.350 0.025 0.000 0.266 11 E C -1.273 175.290 176.600 -0.061 0.000 0.914 11 E CA -0.635 55.726 56.400 -0.065 0.000 0.794 11 E CB 2.130 31.880 29.700 0.084 0.000 1.210 11 E HN 0.727 nan 8.360 nan 0.000 0.414 12 S N 0.943 116.569 115.700 -0.123 0.000 2.615 12 S HA 0.480 4.965 4.470 0.025 0.000 0.269 12 S C -0.811 173.768 174.600 -0.035 0.000 1.161 12 S CA -1.041 57.124 58.200 -0.057 0.000 0.817 12 S CB 0.888 64.034 63.200 -0.089 0.000 1.131 12 S HN 0.267 nan 8.310 nan 0.000 0.467 13 N N 1.943 120.644 118.700 0.002 0.000 2.525 13 N HA 0.303 5.058 4.740 0.025 0.000 0.271 13 N C -0.142 175.352 175.510 -0.025 0.000 1.194 13 N CA -0.431 52.626 53.050 0.013 0.000 0.964 13 N CB 0.356 38.849 38.487 0.009 0.000 1.126 13 N HN 0.827 nan 8.380 nan 0.000 0.452 14 E N 0.377 120.565 120.200 -0.020 0.000 2.404 14 E HA 0.057 4.422 4.350 0.025 0.000 0.261 14 E C -0.750 175.830 176.600 -0.033 0.000 1.074 14 E CA -0.338 56.042 56.400 -0.033 0.000 0.917 14 E CB 0.281 29.963 29.700 -0.031 0.000 0.965 14 E HN 0.512 nan 8.360 nan 0.000 0.433 15 E N -0.092 120.087 120.200 -0.036 0.000 2.513 15 E HA -0.223 4.142 4.350 0.025 0.000 0.257 15 E C -0.937 175.642 176.600 -0.035 0.000 1.098 15 E CA 0.861 57.242 56.400 -0.031 0.000 0.752 15 E CB -0.864 28.821 29.700 -0.024 0.000 1.324 15 E HN 0.568 nan 8.360 nan 0.000 0.403 16 E N -0.018 120.151 120.200 -0.051 0.000 2.312 16 E HA 0.335 4.700 4.350 0.025 0.000 0.267 16 E C -2.496 174.042 176.600 -0.104 0.000 0.894 16 E CA -2.235 54.128 56.400 -0.061 0.000 0.773 16 E CB 2.070 31.738 29.700 -0.054 0.000 1.241 16 E HN -0.099 nan 8.360 nan 0.000 0.432 17 P HA 0.099 nan 4.420 nan 0.000 0.271 17 P C -0.617 176.480 177.300 -0.338 0.000 1.218 17 P CA -0.179 62.772 63.100 -0.249 0.000 0.780 17 P CB 0.763 32.315 31.700 -0.246 0.000 0.901 18 V N 3.524 123.159 119.914 -0.465 0.000 2.569 18 V HA 0.201 4.336 4.120 0.025 0.000 0.301 18 V C -0.467 175.337 176.094 -0.484 0.000 1.044 18 V CA -0.469 61.597 62.300 -0.391 0.000 0.874 18 V CB 1.194 32.828 31.823 -0.314 0.000 1.002 18 V HN 0.541 nan 8.190 nan 0.000 0.424 19 H N 4.931 123.895 119.070 -0.177 0.000 2.700 19 H HA 0.493 5.068 4.556 0.032 0.000 0.269 19 H C -0.374 174.853 175.328 -0.169 0.000 1.222 19 H CA -0.436 55.502 56.048 -0.182 0.000 1.254 19 H CB 0.755 30.444 29.762 -0.121 0.000 1.413 19 H HN 0.488 nan 8.280 nan 0.000 0.507 20 L N 6.072 127.199 121.223 -0.161 0.000 2.385 20 L HA 0.203 4.558 4.340 0.025 0.000 0.281 20 L C -2.086 174.812 176.870 0.047 0.000 1.106 20 L CA -1.719 53.062 54.840 -0.098 0.000 0.856 20 L CB 0.157 42.085 42.059 -0.219 0.000 1.186 20 L HN 0.400 nan 8.230 nan 0.000 0.453 21 P HA 0.251 nan 4.420 nan 0.000 0.287 21 P C -1.130 176.347 177.300 0.295 0.000 1.270 21 P CA -0.709 62.499 63.100 0.180 0.000 0.844 21 P CB 1.890 33.642 31.700 0.086 0.000 1.068 22 c N 3.011 121.774 118.600 0.272 0.000 2.686 22 c HA 0.590 5.174 4.570 0.025 0.000 0.318 22 c C -1.349 172.711 174.090 -0.051 0.000 1.160 22 c CA -0.298 56.142 56.329 0.184 0.000 1.396 22 c CB 0.638 43.344 42.510 0.328 0.000 1.924 22 c HN 0.517 nan 8.230 nan 0.000 0.471 23 N N 2.388 121.028 118.700 -0.101 0.000 2.407 23 N HA 0.568 5.323 4.740 0.025 0.000 0.277 23 N C -1.291 174.114 175.510 -0.176 0.000 0.995 23 N CA -0.327 52.585 53.050 -0.229 0.000 0.903 23 N CB 0.984 39.413 38.487 -0.097 0.000 1.218 23 N HN 0.858 nan 8.380 nan 0.000 0.487 24 H N -0.924 118.166 119.070 0.033 0.000 2.488 24 H HA 0.411 4.981 4.556 0.023 0.000 0.237 24 H C 0.569 175.909 175.328 0.020 0.000 1.395 24 H CA -0.683 55.377 56.048 0.020 0.000 1.491 24 H CB 0.552 30.327 29.762 0.021 0.000 1.567 24 H HN 0.258 nan 8.280 nan 0.000 0.508 25 S N 1.300 117.042 115.700 0.070 0.000 2.387 25 S HA -0.166 4.319 4.470 0.025 0.000 0.230 25 S C 1.661 176.300 174.600 0.066 0.000 1.035 25 S CA 2.027 60.257 58.200 0.050 0.000 1.014 25 S CB -0.185 63.030 63.200 0.025 0.000 0.836 25 S HN 0.870 nan 8.310 nan 0.000 0.466 26 T N -0.810 113.786 114.554 0.070 0.000 3.248 26 T HA 0.433 4.798 4.350 0.025 0.000 0.271 26 T C 0.172 174.899 174.700 0.044 0.000 1.005 26 T CA -0.416 61.712 62.100 0.046 0.000 0.902 26 T CB -0.474 68.412 68.868 0.031 0.000 1.102 26 T HN 0.363 nan 8.240 nan 0.000 0.548 27 I N 1.604 122.212 120.570 0.064 0.000 2.634 27 I HA 0.314 4.499 4.170 0.025 0.000 0.284 27 I C 0.248 176.374 176.117 0.015 0.000 1.124 27 I CA -0.270 61.050 61.300 0.033 0.000 1.417 27 I CB 0.996 39.014 38.000 0.030 0.000 1.396 27 I HN 0.129 nan 8.210 nan 0.000 0.571 28 S N 4.524 120.221 115.700 -0.003 0.000 2.579 28 S HA 0.144 4.629 4.470 0.025 0.000 0.275 28 S C 1.113 175.700 174.600 -0.022 0.000 1.345 28 S CA 0.075 58.270 58.200 -0.010 0.000 1.031 28 S CB 1.197 64.390 63.200 -0.012 0.000 0.892 28 S HN 0.904 nan 8.310 nan 0.000 0.529 29 G N 1.768 110.556 108.800 -0.020 0.000 3.024 29 G HA2 -0.011 3.964 3.960 0.025 0.000 0.202 29 G HA3 -0.011 3.964 3.960 0.025 0.000 0.202 29 G C -0.027 174.834 174.900 -0.064 0.000 1.195 29 G CA 0.058 45.139 45.100 -0.031 0.000 0.924 29 G HN 0.857 nan 8.290 nan 0.000 0.500 30 D N -1.863 118.477 120.400 -0.100 0.000 10.092 30 D HA -0.160 4.495 4.640 0.025 0.000 0.312 30 D C -0.401 175.863 176.300 -0.061 0.000 2.843 30 D CA 0.888 54.867 54.000 -0.035 0.000 2.551 30 D CB -0.138 40.650 40.800 -0.021 0.000 1.086 30 D HN 0.296 nan 8.370 nan 0.000 0.830 31 Y N 1.599 121.952 120.300 0.089 0.000 2.336 31 Y HA 0.229 4.793 4.550 0.023 0.000 0.331 31 Y C 1.281 177.286 175.900 0.174 0.000 1.211 31 Y CA -0.476 57.735 58.100 0.184 0.000 1.346 31 Y CB 0.575 39.263 38.460 0.379 0.000 1.271 31 Y HN 0.176 nan 8.280 nan 0.000 0.538 32 I N 3.857 124.604 120.570 0.295 0.000 2.365 32 I HA 0.182 4.367 4.170 0.025 0.000 0.291 32 I C 0.093 176.441 176.117 0.386 0.000 1.004 32 I CA -0.379 61.050 61.300 0.216 0.000 1.311 32 I CB 0.238 38.325 38.000 0.145 0.000 1.401 32 I HN 0.607 nan 8.210 nan 0.000 0.491 33 H N 4.465 123.629 119.070 0.157 0.000 2.637 33 H HA 0.336 4.909 4.556 0.028 0.000 0.363 33 H C -1.480 173.918 175.328 0.118 0.000 1.131 33 H CA -0.505 55.680 56.048 0.229 0.000 1.183 33 H CB 2.323 32.212 29.762 0.212 0.000 1.637 33 H HN 0.502 nan 8.280 nan 0.000 0.531 34 W N 2.355 123.737 121.300 0.136 0.000 2.739 34 W HA 0.347 5.030 4.660 0.038 0.000 0.331 34 W C -1.152 175.386 176.519 0.032 0.000 1.049 34 W CA -0.418 57.007 57.345 0.133 0.000 1.234 34 W CB 1.052 30.541 29.460 0.048 0.000 1.404 34 W HN 0.441 nan 8.180 nan 0.000 0.477 35 Y N 2.188 122.676 120.300 0.313 0.000 2.536 35 Y HA 0.657 5.227 4.550 0.034 0.000 0.347 35 Y C 0.251 176.332 175.900 0.302 0.000 1.000 35 Y CA -1.544 56.735 58.100 0.298 0.000 1.051 35 Y CB 2.170 40.844 38.460 0.357 0.000 1.259 35 Y HN 0.414 nan 8.280 nan 0.000 0.468 36 R N 1.091 121.747 120.500 0.261 0.000 2.837 36 R HA 0.687 5.042 4.340 0.025 0.000 0.271 36 R C -1.771 174.555 176.300 0.043 0.000 0.993 36 R CA -1.158 54.875 56.100 -0.110 0.000 0.931 36 R CB 2.286 32.169 30.300 -0.695 0.000 1.206 36 R HN 0.674 nan 8.270 nan 0.000 0.474 37 Q N 2.641 122.403 119.800 -0.064 0.000 2.303 37 Q HA 0.294 4.649 4.340 0.025 0.000 0.267 37 Q C -1.543 174.418 176.000 -0.065 0.000 1.011 37 Q CA -0.865 54.950 55.803 0.020 0.000 0.740 37 Q CB 1.557 30.374 28.738 0.132 0.000 1.250 37 Q HN 0.561 nan 8.270 nan 0.000 0.458 38 L N 5.150 126.348 121.223 -0.041 0.000 2.418 38 L HA 0.446 4.801 4.340 0.025 0.000 0.265 38 L C -2.077 174.789 176.870 -0.008 0.000 1.143 38 L CA -1.716 53.106 54.840 -0.030 0.000 0.809 38 L CB 0.097 42.149 42.059 -0.011 0.000 1.124 38 L HN 0.602 nan 8.230 nan 0.000 0.456 39 P HA -0.016 nan 4.420 nan 0.000 0.261 39 P C 0.234 177.539 177.300 0.008 0.000 1.183 39 P CA 0.366 63.470 63.100 0.007 0.000 0.761 39 P CB 0.527 32.236 31.700 0.015 0.000 0.785 40 S N 0.779 116.483 115.700 0.007 0.000 3.748 40 S HA -0.172 4.313 4.470 0.025 0.000 0.329 40 S C -0.179 174.425 174.600 0.006 0.000 1.104 40 S CA 0.890 59.094 58.200 0.006 0.000 0.954 40 S CB -1.393 61.813 63.200 0.010 0.000 0.910 40 S HN 0.658 nan 8.310 nan 0.000 0.494 41 Q N -1.050 118.753 119.800 0.005 0.000 2.511 41 Q HA 0.594 4.949 4.340 0.025 0.000 0.289 41 Q C 0.339 176.344 176.000 0.009 0.000 1.021 41 Q CA -0.467 55.343 55.803 0.011 0.000 0.785 41 Q CB 1.858 30.606 28.738 0.017 0.000 1.472 41 Q HN 0.377 nan 8.270 nan 0.000 0.411 42 G N 1.152 109.963 108.800 0.019 0.000 2.606 42 G HA2 0.425 4.400 3.960 0.025 0.000 0.252 42 G HA3 0.425 4.400 3.960 0.025 0.000 0.252 42 G C -2.450 172.484 174.900 0.058 0.000 1.206 42 G CA -0.634 44.478 45.100 0.020 0.000 0.861 42 G HN 0.264 nan 8.290 nan 0.000 0.561 43 P HA 0.215 nan 4.420 nan 0.000 0.272 43 P C -0.460 177.028 177.300 0.313 0.000 1.223 43 P CA -0.159 63.067 63.100 0.210 0.000 0.784 43 P CB 0.828 32.673 31.700 0.241 0.000 0.923 44 E N 0.770 121.174 120.200 0.341 0.000 2.317 44 E HA 0.307 4.672 4.350 0.025 0.000 0.270 44 E C -1.258 175.421 176.600 0.133 0.000 0.885 44 E CA -1.101 55.464 56.400 0.274 0.000 0.760 44 E CB 1.092 30.877 29.700 0.141 0.000 1.227 44 E HN 0.387 nan 8.360 nan 0.000 0.434 45 Y N 2.698 122.828 120.300 -0.283 0.000 2.511 45 Y HA 0.137 4.700 4.550 0.022 0.000 0.332 45 Y C 0.061 175.769 175.900 -0.320 0.000 1.177 45 Y CA 0.178 57.776 58.100 -0.836 0.000 1.422 45 Y CB 0.966 39.066 38.460 -0.599 0.000 1.271 45 Y HN 0.413 nan 8.280 nan 0.000 0.550 46 V N 6.733 126.189 119.914 -0.764 0.000 2.599 46 V HA 0.210 4.345 4.120 0.025 0.000 0.237 46 V C 0.128 175.789 176.094 -0.721 0.000 1.081 46 V CA 0.599 62.631 62.300 -0.446 0.000 1.107 46 V CB 0.175 31.914 31.823 -0.140 0.000 0.808 46 V HN 0.780 nan 8.190 nan 0.000 0.486 47 I N -0.693 119.273 120.570 -1.008 0.000 2.836 47 I HA 0.382 4.567 4.170 0.025 0.000 0.298 47 I C -1.954 173.978 176.117 -0.309 0.000 1.600 47 I CA -0.632 60.346 61.300 -0.537 0.000 0.972 47 I CB 2.117 39.992 38.000 -0.208 0.000 1.385 47 I HN 0.517 nan 8.210 nan 0.000 0.520 48 H N 3.740 122.693 119.070 -0.195 0.000 2.960 48 H HA 0.942 5.512 4.556 0.023 0.000 0.338 48 H C -1.252 174.084 175.328 0.012 0.000 1.261 48 H CA -0.403 55.549 56.048 -0.160 0.000 1.136 48 H CB 1.908 31.279 29.762 -0.651 0.000 1.875 48 H HN 0.857 nan 8.280 nan 0.000 0.550 49 G N -0.614 108.157 108.800 -0.048 0.000 2.548 49 G HA2 0.394 4.369 3.960 0.025 0.000 0.301 49 G HA3 0.394 4.369 3.960 0.025 0.000 0.301 49 G C -1.242 173.722 174.900 0.107 0.000 1.349 49 G CA -0.110 44.954 45.100 -0.060 0.000 0.792 49 G HN 0.664 nan 8.290 nan 0.000 0.481 50 L N -1.588 119.650 121.223 0.025 0.000 3.112 50 L HA 0.375 4.730 4.340 0.025 0.000 0.166 50 L C 2.501 179.346 176.870 -0.042 0.000 1.170 50 L CA 1.625 56.431 54.840 -0.057 0.000 0.854 50 L CB 0.439 42.379 42.059 -0.198 0.000 1.424 50 L HN 0.824 nan 8.230 nan 0.000 0.542 51 T N -3.268 111.266 114.554 -0.034 0.000 3.058 51 T HA 0.246 4.611 4.350 0.025 0.000 0.247 51 T C 0.941 175.641 174.700 0.001 0.000 0.987 51 T CA 0.441 62.533 62.100 -0.012 0.000 1.062 51 T CB -0.497 68.359 68.868 -0.020 0.000 1.048 51 T HN 0.402 nan 8.240 nan 0.000 0.468 55 V N 1.743 121.645 119.914 -0.020 0.000 2.850 55 V HA 0.626 4.761 4.120 0.025 0.000 0.315 55 V C -0.119 175.967 176.094 -0.013 0.000 1.064 55 V CA -0.636 61.647 62.300 -0.028 0.000 0.979 55 V CB 1.877 33.664 31.823 -0.060 0.000 1.039 55 V HN 0.643 nan 8.190 nan 0.000 0.452 56 N N 1.677 120.377 118.700 0.000 0.000 2.260 56 N HA 0.544 5.299 4.740 0.025 0.000 0.293 56 N C -1.081 174.446 175.510 0.028 0.000 1.058 56 N CA -0.666 52.399 53.050 0.025 0.000 0.824 56 N CB 1.615 40.120 38.487 0.030 0.000 1.551 56 N HN 0.693 nan 8.380 nan 0.000 0.475 57 N N 1.183 119.909 118.700 0.043 0.000 2.906 57 N HA 0.622 5.377 4.740 0.025 0.000 0.327 57 N C -0.281 175.267 175.510 0.064 0.000 1.344 57 N CA -0.491 52.586 53.050 0.046 0.000 0.823 57 N CB 0.491 39.001 38.487 0.038 0.000 1.351 57 N HN 0.425 nan 8.380 nan 0.000 0.604 62 A N 1.493 124.306 122.820 -0.012 0.000 2.454 62 A HA 0.897 5.231 4.320 0.025 0.000 0.302 62 A C -0.873 176.659 177.584 -0.087 0.000 1.079 62 A CA -0.487 51.464 52.037 -0.143 0.000 0.731 62 A CB 2.006 20.901 19.000 -0.175 0.000 1.299 62 A HN 0.416 nan 8.150 nan 0.000 0.413 63 S N -0.177 115.399 115.700 -0.206 0.000 2.532 63 S HA 0.673 5.158 4.470 0.025 0.000 0.301 63 S C -1.175 173.313 174.600 -0.187 0.000 1.083 63 S CA -0.420 57.723 58.200 -0.096 0.000 1.025 63 S CB 1.468 64.677 63.200 0.016 0.000 1.056 63 S HN 0.867 nan 8.310 nan 0.000 0.494 64 L N 2.719 123.866 121.223 -0.127 0.000 2.325 64 L HA 0.821 5.176 4.340 0.025 0.000 0.281 64 L C -0.640 176.199 176.870 -0.052 0.000 1.004 64 L CA -0.431 54.327 54.840 -0.137 0.000 0.823 64 L CB 0.915 42.916 42.059 -0.097 0.000 1.236 64 L HN 0.711 nan 8.230 nan 0.000 0.415 65 A N 6.825 129.620 122.820 -0.042 0.000 2.267 65 A HA 0.719 5.054 4.320 0.025 0.000 0.315 65 A C -0.669 176.942 177.584 0.045 0.000 1.297 65 A CA -0.388 51.648 52.037 -0.002 0.000 0.865 65 A CB -0.005 18.984 19.000 -0.019 0.000 1.165 65 A HN 0.685 nan 8.150 nan 0.000 0.513 66 I N 2.651 123.257 120.570 0.060 0.000 2.331 66 I HA 0.450 4.635 4.170 0.025 0.000 0.292 66 I C 1.040 177.199 176.117 0.070 0.000 0.998 66 I CA -0.303 61.059 61.300 0.102 0.000 1.267 66 I CB 1.644 39.705 38.000 0.101 0.000 1.386 66 I HN 0.705 nan 8.210 nan 0.000 0.476 67 A N 4.399 127.265 122.820 0.076 0.000 2.536 67 A HA -0.018 4.317 4.320 0.025 0.000 0.234 67 A C 1.398 179.007 177.584 0.042 0.000 1.076 67 A CA 0.031 52.094 52.037 0.044 0.000 0.769 67 A CB 0.195 19.215 19.000 0.034 0.000 1.020 67 A HN 0.851 nan 8.150 nan 0.000 0.508 68 E N 0.308 120.522 120.200 0.024 0.000 2.110 68 E HA -0.204 4.160 4.350 0.025 0.000 0.193 68 E C 1.072 177.686 176.600 0.024 0.000 0.988 68 E CA 2.125 58.537 56.400 0.020 0.000 0.804 68 E CB -0.103 29.604 29.700 0.010 0.000 0.745 68 E HN 0.778 nan 8.360 nan 0.000 0.458 69 D N -0.877 119.540 120.400 0.028 0.000 2.340 69 D HA -0.042 4.613 4.640 0.025 0.000 0.220 69 D C 0.136 176.468 176.300 0.053 0.000 1.039 69 D CA 0.152 54.171 54.000 0.031 0.000 0.866 69 D CB -0.166 40.649 40.800 0.024 0.000 0.913 69 D HN 0.198 nan 8.370 nan 0.000 0.523 70 R N -0.588 119.957 120.500 0.075 0.000 3.953 70 R HA -0.215 4.140 4.340 0.025 0.000 0.340 70 R C 0.617 177.051 176.300 0.223 0.000 1.195 70 R CA 1.111 57.294 56.100 0.139 0.000 0.929 70 R CB -2.336 28.021 30.300 0.095 0.000 1.402 70 R HN 0.289 nan 8.270 nan 0.000 0.540 71 K N 1.145 121.619 120.400 0.123 0.000 2.459 71 K HA 0.017 4.352 4.320 0.025 0.000 0.193 71 K C 0.573 177.089 176.600 -0.140 0.000 1.030 71 K CA 0.963 57.301 56.287 0.084 0.000 1.026 71 K CB 0.371 32.889 32.500 0.030 0.000 0.809 71 K HN 0.453 nan 8.250 nan 0.000 0.504 72 S N -0.929 114.655 115.700 -0.193 0.000 2.588 72 S HA 0.541 5.026 4.470 0.025 0.000 0.269 72 S C -0.970 173.592 174.600 -0.063 0.000 1.157 72 S CA -1.028 56.902 58.200 -0.451 0.000 0.824 72 S CB 1.943 65.025 63.200 -0.196 0.000 1.126 72 S HN 0.047 nan 8.310 nan 0.000 0.464 73 S N -0.060 115.670 115.700 0.050 0.000 2.570 73 S HA 0.834 5.319 4.470 0.025 0.000 0.270 73 S C -1.203 173.537 174.600 0.233 0.000 1.149 73 S CA -0.837 57.521 58.200 0.262 0.000 0.837 73 S CB 1.457 64.978 63.200 0.535 0.000 1.124 73 S HN 0.989 nan 8.310 nan 0.000 0.465 74 T N 2.112 116.729 114.554 0.105 0.000 2.824 74 T HA 0.584 4.949 4.350 0.025 0.000 0.282 74 T C -0.734 173.813 174.700 -0.255 0.000 0.993 74 T CA -0.538 61.551 62.100 -0.019 0.000 0.967 74 T CB 1.256 70.101 68.868 -0.037 0.000 0.960 74 T HN 0.695 nan 8.240 nan 0.000 0.441 75 L N 4.006 124.842 121.223 -0.644 0.000 2.312 75 L HA 0.641 4.996 4.340 0.025 0.000 0.281 75 L C -1.061 175.487 176.870 -0.537 0.000 1.070 75 L CA -0.352 53.930 54.840 -0.930 0.000 0.805 75 L CB 0.310 41.281 42.059 -1.812 0.000 1.174 75 L HN 0.637 nan 8.230 nan 0.000 0.434 76 I N 6.469 126.762 120.570 -0.460 0.000 2.439 76 I HA 0.302 4.487 4.170 0.025 0.000 0.285 76 I C -0.997 174.771 176.117 -0.581 0.000 1.021 76 I CA -0.538 60.498 61.300 -0.440 0.000 1.091 76 I CB 1.488 39.306 38.000 -0.303 0.000 1.242 76 I HN 0.462 nan 8.210 nan 0.000 0.439 77 L N 5.671 126.575 121.223 -0.531 0.000 2.264 77 L HA 0.379 4.734 4.340 0.025 0.000 0.289 77 L C 1.275 177.888 176.870 -0.428 0.000 1.044 77 L CA -0.636 53.942 54.840 -0.436 0.000 0.807 77 L CB 0.919 42.788 42.059 -0.317 0.000 1.192 77 L HN 0.576 nan 8.230 nan 0.000 0.425 78 H N 2.441 121.418 119.070 -0.155 0.000 2.395 78 H HA 0.047 4.594 4.556 -0.015 0.000 0.299 78 H C 0.664 175.921 175.328 -0.119 0.000 1.070 78 H CA 0.980 56.949 56.048 -0.132 0.000 1.356 78 H CB 0.397 30.107 29.762 -0.086 0.000 1.401 78 H HN 0.449 nan 8.280 nan 0.000 0.524 79 R N 0.796 121.301 120.500 0.008 0.000 2.855 79 R HA 0.398 4.753 4.340 0.025 0.000 0.261 79 R C -1.216 175.061 176.300 -0.039 0.000 1.826 79 R CA -0.293 55.797 56.100 -0.017 0.000 1.435 79 R CB 0.537 30.842 30.300 0.008 0.000 1.383 79 R HN 0.089 nan 8.270 nan 0.000 0.583 80 A N 2.317 125.093 122.820 -0.073 0.000 2.492 80 A HA 0.288 4.623 4.320 0.025 0.000 0.254 80 A C 0.516 178.073 177.584 -0.044 0.000 1.091 80 A CA 0.265 52.259 52.037 -0.072 0.000 0.768 80 A CB 0.349 19.284 19.000 -0.108 0.000 1.028 80 A HN 0.717 nan 8.150 nan 0.000 0.498 81 T N 0.317 114.856 114.554 -0.026 0.000 2.938 81 T HA 0.545 4.910 4.350 0.025 0.000 0.285 81 T C 1.198 175.889 174.700 -0.014 0.000 1.028 81 T CA -0.682 61.408 62.100 -0.018 0.000 1.005 81 T CB 0.556 69.419 68.868 -0.007 0.000 1.157 81 T HN 0.334 nan 8.240 nan 0.000 0.550 82 L N 0.046 121.261 121.223 -0.013 0.000 2.013 82 L HA -0.067 4.288 4.340 0.025 0.000 0.212 82 L C 3.158 180.032 176.870 0.005 0.000 1.073 82 L CA 1.420 56.255 54.840 -0.009 0.000 0.753 82 L CB -0.528 41.526 42.059 -0.010 0.000 0.890 82 L HN 0.719 nan 8.230 nan 0.000 0.432 83 R N 0.037 120.544 120.500 0.011 0.000 2.303 83 R HA -0.172 4.183 4.340 0.025 0.000 0.225 83 R C 1.141 177.464 176.300 0.037 0.000 1.114 83 R CA 1.113 57.226 56.100 0.021 0.000 1.007 83 R CB -0.189 30.122 30.300 0.019 0.000 0.861 83 R HN 0.434 nan 8.270 nan 0.000 0.471 84 D N 0.063 120.491 120.400 0.047 0.000 2.355 84 D HA 0.012 4.667 4.640 0.025 0.000 0.218 84 D C 0.029 176.421 176.300 0.154 0.000 1.004 84 D CA 0.300 54.362 54.000 0.103 0.000 0.880 84 D CB 0.176 41.019 40.800 0.072 0.000 0.911 84 D HN 0.146 nan 8.370 nan 0.000 0.528 85 A N 0.913 123.780 122.820 0.079 0.000 2.496 85 A HA 0.452 4.787 4.320 0.025 0.000 0.278 85 A C 0.392 178.026 177.584 0.083 0.000 1.137 85 A CA 0.342 52.424 52.037 0.075 0.000 0.805 85 A CB -0.245 18.768 19.000 0.021 0.000 1.077 85 A HN 0.174 nan 8.150 nan 0.000 0.513 86 A N 2.375 125.286 122.820 0.151 0.000 2.568 86 A HA 0.709 5.044 4.320 0.025 0.000 0.291 86 A C -0.721 176.852 177.584 -0.017 0.000 1.159 86 A CA -0.495 51.532 52.037 -0.018 0.000 0.679 86 A CB 0.631 19.479 19.000 -0.254 0.000 1.285 86 A HN 1.001 nan 8.150 nan 0.000 0.428 87 V N 0.670 120.476 119.914 -0.179 0.000 2.498 87 V HA 0.334 4.469 4.120 0.025 0.000 0.279 87 V C -1.194 174.608 176.094 -0.486 0.000 1.048 87 V CA 0.166 62.309 62.300 -0.261 0.000 0.967 87 V CB 0.302 31.921 31.823 -0.341 0.000 0.988 87 V HN 0.629 nan 8.190 nan 0.000 0.473 88 Y N 4.290 124.436 120.300 -0.256 0.000 2.356 88 Y HA 0.510 5.069 4.550 0.015 0.000 0.334 88 Y C -0.311 175.531 175.900 -0.096 0.000 0.958 88 Y CA -0.482 57.594 58.100 -0.040 0.000 1.196 88 Y CB 1.107 39.681 38.460 0.190 0.000 1.137 88 Y HN 0.549 nan 8.280 nan 0.000 0.485 89 Y N 2.138 122.608 120.300 0.284 0.000 2.328 89 Y HA 0.380 4.944 4.550 0.025 0.000 0.337 89 Y C 0.068 175.823 175.900 -0.243 0.000 1.008 89 Y CA -0.830 57.326 58.100 0.093 0.000 1.129 89 Y CB 1.177 39.777 38.460 0.233 0.000 1.185 89 Y HN 0.532 nan 8.280 nan 0.000 0.476 90 c N 7.020 125.368 118.600 -0.419 0.000 2.239 90 c HA 0.743 5.327 4.570 0.025 0.000 0.325 90 c C -0.400 173.476 174.090 -0.357 0.000 1.231 90 c CA -0.756 55.035 56.329 -0.896 0.000 1.652 90 c CB -2.046 39.787 42.510 -1.128 0.000 2.284 90 c HN 0.760 nan 8.230 nan 0.000 0.499 91 I N 6.035 126.442 120.570 -0.272 0.000 2.569 91 I HA 0.424 4.609 4.170 0.025 0.000 0.296 91 I C -0.745 175.299 176.117 -0.121 0.000 1.028 91 I CA -0.498 60.689 61.300 -0.187 0.000 1.082 91 I CB 1.877 39.718 38.000 -0.265 0.000 1.264 91 I HN 0.268 nan 8.210 nan 0.000 0.429 92 L N 8.100 129.245 121.223 -0.129 0.000 2.426 92 L HA 0.390 4.745 4.340 0.025 0.000 0.255 92 L C -1.738 175.049 176.870 -0.139 0.000 1.080 92 L CA -1.721 53.064 54.840 -0.091 0.000 0.960 92 L CB 0.119 42.133 42.059 -0.075 0.000 1.326 92 L HN 0.327 nan 8.230 nan 0.000 0.441 93 P HA -0.100 nan 4.420 nan 0.000 0.218 93 P C 1.681 178.858 177.300 -0.205 0.000 1.148 93 P CA 1.161 64.076 63.100 -0.308 0.000 0.822 93 P CB 0.385 31.783 31.700 -0.503 0.000 0.784 94 L N -1.668 119.500 121.223 -0.091 0.000 2.313 94 L HA 0.117 4.472 4.340 0.025 0.000 0.214 94 L C 0.916 177.763 176.870 -0.038 0.000 1.119 94 L CA 0.506 55.329 54.840 -0.027 0.000 0.809 94 L CB -1.047 41.068 42.059 0.093 0.000 0.933 94 L HN -0.050 nan 8.230 nan 0.000 0.449 95 A N 0.967 123.755 122.820 -0.053 0.000 2.362 95 A HA -0.124 4.211 4.320 0.025 0.000 0.290 95 A C 1.327 178.897 177.584 -0.022 0.000 1.441 95 A CA 0.644 52.651 52.037 -0.049 0.000 0.743 95 A CB -1.936 17.019 19.000 -0.075 0.000 1.125 95 A HN 0.929 nan 8.150 nan 0.000 0.378 96 G N -1.006 107.789 108.800 -0.008 0.000 2.283 96 G HA2 0.230 4.205 3.960 0.025 0.000 0.280 96 G HA3 0.230 4.205 3.960 0.025 0.000 0.280 96 G C 1.325 176.230 174.900 0.008 0.000 1.029 96 G CA 1.035 46.135 45.100 0.000 0.000 0.840 96 G HN 3.092 nan 8.290 nan 0.000 0.505 97 G N -1.856 106.954 108.800 0.016 0.000 2.147 97 G HA2 -0.018 3.957 3.960 0.025 0.000 0.244 97 G HA3 -0.018 3.957 3.960 0.025 0.000 0.244 97 G C 1.162 176.077 174.900 0.024 0.000 1.005 97 G CA 1.692 46.808 45.100 0.027 0.000 0.713 97 G HN 2.287 nan 8.290 nan 0.000 0.515 98 T N -4.028 110.532 114.554 0.010 0.000 3.023 98 T HA 0.621 4.986 4.350 0.025 0.000 0.253 98 T C 0.826 175.535 174.700 0.016 0.000 1.038 98 T CA 1.105 63.212 62.100 0.012 0.000 0.962 98 T CB 0.892 69.759 68.868 -0.002 0.000 1.018 98 T HN 0.917 nan 8.240 nan 0.000 0.521 99 S N 0.139 115.834 115.700 -0.008 0.000 2.661 99 S HA 0.723 5.208 4.470 0.025 0.000 0.285 99 S C -1.628 172.949 174.600 -0.039 0.000 1.138 99 S CA -1.009 57.150 58.200 -0.067 0.000 0.855 99 S CB 1.183 64.261 63.200 -0.204 0.000 1.136 99 S HN 0.489 nan 8.310 nan 0.000 0.484 103 K N 1.315 121.388 120.400 -0.544 0.000 2.485 103 K HA 0.359 4.694 4.320 0.025 0.000 0.277 103 K C -0.420 175.933 176.600 -0.411 0.000 0.990 103 K CA 0.029 56.077 56.287 -0.400 0.000 0.994 103 K CB 0.970 33.220 32.500 -0.416 0.000 0.906 103 K HN 0.122 nan 8.250 nan 0.000 0.488 104 L N 3.043 124.022 121.223 -0.406 0.000 2.264 104 L HA 0.178 4.533 4.340 0.025 0.000 0.289 104 L C -0.170 176.412 176.870 -0.480 0.000 1.044 104 L CA -0.685 53.789 54.840 -0.611 0.000 0.807 104 L CB 1.601 43.001 42.059 -1.099 0.000 1.192 104 L HN 0.727 nan 8.230 nan 0.000 0.425 105 T N 3.537 117.844 114.554 -0.412 0.000 3.151 105 T HA 0.330 4.695 4.350 0.025 0.000 0.332 105 T C 0.042 174.572 174.700 -0.283 0.000 1.245 105 T CA -0.329 61.620 62.100 -0.250 0.000 1.019 105 T CB -0.641 68.120 68.868 -0.177 0.000 1.109 105 T HN 0.091 nan 8.240 nan 0.000 0.621 106 F N 1.868 121.627 119.950 -0.318 0.000 2.563 106 F HA 0.375 4.915 4.527 0.022 0.000 0.363 106 F C 1.660 177.318 175.800 -0.237 0.000 1.123 106 F CA 0.097 57.827 58.000 -0.451 0.000 1.307 106 F CB 0.337 38.822 39.000 -0.859 0.000 1.115 106 F HN 0.535 nan 8.300 nan 0.000 0.592 107 G N 1.119 109.995 108.800 0.127 0.000 2.529 107 G HA2 0.040 4.015 3.960 0.025 0.000 0.234 107 G HA3 0.040 4.015 3.960 0.025 0.000 0.234 107 G C 0.607 175.642 174.900 0.225 0.000 1.527 107 G CA -0.107 45.089 45.100 0.160 0.000 1.062 107 G HN 0.574 nan 8.290 nan 0.000 0.558 108 Q N -0.688 119.234 119.800 0.202 0.000 2.269 108 Q HA 0.299 4.654 4.340 0.025 0.000 0.201 108 Q C 1.209 177.374 176.000 0.274 0.000 0.946 108 Q CA 1.327 57.256 55.803 0.210 0.000 0.877 108 Q CB -0.581 28.225 28.738 0.113 0.000 0.963 108 Q HN 1.539 nan 8.270 nan 0.000 0.472 109 G N -0.833 108.111 108.800 0.239 0.000 2.796 109 G HA2 -0.186 3.789 3.960 0.025 0.000 0.571 109 G HA3 -0.186 3.789 3.960 0.025 0.000 0.571 109 G C -0.792 174.106 174.900 -0.004 0.000 1.370 109 G CA -0.286 44.822 45.100 0.013 0.000 0.856 109 G HN 0.259 nan 8.290 nan 0.000 0.538 110 T N 0.712 115.268 114.554 0.004 0.000 2.779 110 T HA 0.579 4.944 4.350 0.025 0.000 0.280 110 T C 0.705 175.442 174.700 0.062 0.000 0.987 110 T CA -0.262 61.878 62.100 0.067 0.000 0.966 110 T CB 1.130 70.079 68.868 0.134 0.000 0.933 110 T HN 0.591 nan 8.240 nan 0.000 0.442 111 I N 3.944 124.539 120.570 0.042 0.000 2.379 111 I HA 0.232 4.417 4.170 0.025 0.000 0.290 111 I C -0.309 175.845 176.117 0.062 0.000 1.063 111 I CA -0.505 60.822 61.300 0.045 0.000 1.351 111 I CB 0.676 38.694 38.000 0.029 0.000 1.410 111 I HN 0.330 nan 8.210 nan 0.000 0.505 112 L N 7.648 128.934 121.223 0.104 0.000 2.280 112 L HA 0.466 4.821 4.340 0.025 0.000 0.287 112 L C -0.239 176.632 176.870 0.002 0.000 1.023 112 L CA 0.303 55.169 54.840 0.043 0.000 0.819 112 L CB 1.350 43.424 42.059 0.026 0.000 1.212 112 L HN 0.448 nan 8.230 nan 0.000 0.420 113 T N 4.565 119.071 114.554 -0.080 0.000 2.795 113 T HA 0.532 4.897 4.350 0.025 0.000 0.282 113 T C -0.368 174.147 174.700 -0.307 0.000 0.980 113 T CA -0.409 61.593 62.100 -0.164 0.000 1.012 113 T CB 1.396 70.158 68.868 -0.176 0.000 0.936 113 T HN 0.351 nan 8.240 nan 0.000 0.457 114 V N 4.420 124.193 119.914 -0.235 0.000 2.370 114 V HA 0.292 4.427 4.120 0.025 0.000 0.279 114 V C -0.115 175.843 176.094 -0.228 0.000 1.029 114 V CA -0.841 61.326 62.300 -0.222 0.000 0.870 114 V CB 0.342 32.106 31.823 -0.098 0.000 0.984 114 V HN 0.892 nan 8.190 nan 0.000 0.451 115 H N 5.783 124.838 119.070 -0.024 0.000 2.502 115 H HA 0.371 4.944 4.556 0.027 0.000 0.327 115 H C -2.297 172.997 175.328 -0.056 0.000 1.099 115 H CA -1.953 54.073 56.048 -0.036 0.000 1.323 115 H CB 1.360 31.106 29.762 -0.026 0.000 1.450 115 H HN 0.464 nan 8.280 nan 0.000 0.502 116 P HA -0.097 nan 4.420 nan 0.000 0.271 116 P C -0.305 176.969 177.300 -0.043 0.000 1.218 116 P CA -0.221 62.857 63.100 -0.036 0.000 0.780 116 P CB 0.796 32.433 31.700 -0.105 0.000 0.901 117 N N 3.232 121.897 118.700 -0.059 0.000 2.671 117 N HA 0.046 4.801 4.740 0.025 0.000 0.274 117 N C -0.225 175.223 175.510 -0.103 0.000 1.188 117 N CA -0.291 52.722 53.050 -0.062 0.000 1.065 117 N CB -0.127 38.330 38.487 -0.050 0.000 1.415 117 N HN 0.216 nan 8.380 nan 0.000 0.511 118 I N 3.131 123.630 120.570 -0.119 0.000 2.453 118 I HA -0.045 4.140 4.170 0.025 0.000 0.300 118 I C 1.549 177.607 176.117 -0.099 0.000 1.159 118 I CA 0.483 61.690 61.300 -0.154 0.000 1.379 118 I CB 0.300 38.194 38.000 -0.177 0.000 1.460 118 I HN 0.476 nan 8.210 nan 0.000 0.601 119 Q N 4.287 124.030 119.800 -0.094 0.000 2.062 119 Q HA 0.062 4.417 4.340 0.025 0.000 0.196 119 Q C 0.280 176.259 176.000 -0.035 0.000 0.967 119 Q CA 1.049 56.819 55.803 -0.054 0.000 0.832 119 Q CB 0.456 29.165 28.738 -0.047 0.000 0.899 119 Q HN 0.561 nan 8.270 nan 0.000 0.442 120 N N 1.875 120.553 118.700 -0.036 0.000 2.800 120 N HA 0.261 5.016 4.740 0.025 0.000 0.240 120 N C -2.611 172.900 175.510 0.001 0.000 1.096 120 N CA -0.864 52.184 53.050 -0.004 0.000 0.877 120 N CB 1.539 40.039 38.487 0.021 0.000 1.138 120 N HN 0.226 nan 8.380 nan 0.000 0.509 121 P HA 0.275 nan 4.420 nan 0.000 0.277 121 P C -0.712 176.615 177.300 0.044 0.000 1.240 121 P CA -0.091 63.012 63.100 0.005 0.000 0.798 121 P CB 1.661 33.367 31.700 0.010 0.000 0.979 122 D N 2.045 122.485 120.400 0.066 0.000 2.621 122 D HA 0.203 4.858 4.640 0.025 0.000 0.274 122 D C -2.485 173.887 176.300 0.121 0.000 1.215 122 D CA -1.617 52.439 54.000 0.093 0.000 0.810 122 D CB 0.930 41.794 40.800 0.106 0.000 1.248 122 D HN 0.181 nan 8.370 nan 0.000 0.517 123 P HA 0.335 nan 4.420 nan 0.000 0.268 123 P C -0.905 176.483 177.300 0.147 0.000 1.204 123 P CA -0.138 63.078 63.100 0.195 0.000 0.768 123 P CB 1.356 33.204 31.700 0.246 0.000 0.842 124 A N 2.852 125.723 122.820 0.085 0.000 2.604 124 A HA 0.556 4.891 4.320 0.025 0.000 0.295 124 A C -1.416 175.878 177.584 -0.482 0.000 1.067 124 A CA -0.566 51.277 52.037 -0.324 0.000 0.683 124 A CB 1.391 20.111 19.000 -0.467 0.000 1.281 124 A HN 0.245 nan 8.150 nan 0.000 0.407 125 V N 2.014 121.360 119.914 -0.948 0.000 2.409 125 V HA 0.555 4.690 4.120 0.025 0.000 0.291 125 V C -1.329 174.378 176.094 -0.645 0.000 1.020 125 V CA -0.349 61.527 62.300 -0.707 0.000 0.848 125 V CB 0.801 32.187 31.823 -0.728 0.000 0.990 125 V HN 0.729 nan 8.190 nan 0.000 0.430 126 Y N 2.142 122.404 120.300 -0.064 0.000 2.468 126 Y HA 0.552 5.117 4.550 0.024 0.000 0.342 126 Y C 0.254 176.172 175.900 0.029 0.000 1.021 126 Y CA -0.824 57.255 58.100 -0.035 0.000 1.079 126 Y CB 1.646 40.108 38.460 0.003 0.000 1.226 126 Y HN 0.512 nan 8.280 nan 0.000 0.460 127 Q N 2.117 122.029 119.800 0.187 0.000 2.271 127 Q HA 0.565 4.920 4.340 0.025 0.000 0.258 127 Q C -1.905 174.161 176.000 0.111 0.000 0.936 127 Q CA -0.924 54.953 55.803 0.122 0.000 0.909 127 Q CB 1.080 29.854 28.738 0.059 0.000 1.253 127 Q HN 0.602 nan 8.270 nan 0.000 0.440 128 L N 4.476 125.764 121.223 0.108 0.000 2.345 128 L HA 0.413 4.768 4.340 0.025 0.000 0.274 128 L C -0.163 176.747 176.870 0.067 0.000 0.999 128 L CA -0.362 54.526 54.840 0.081 0.000 0.849 128 L CB 1.404 43.517 42.059 0.090 0.000 1.220 128 L HN 0.556 nan 8.230 nan 0.000 0.422 129 R N 0.569 121.097 120.500 0.046 0.000 2.641 129 R HA 0.277 4.632 4.340 0.025 0.000 0.269 129 R C -0.233 176.086 176.300 0.032 0.000 1.074 129 R CA -0.499 55.625 56.100 0.041 0.000 1.133 129 R CB 0.653 30.970 30.300 0.030 0.000 1.029 129 R HN 0.512 nan 8.270 nan 0.000 0.488 130 D N 1.092 121.511 120.400 0.031 0.000 2.389 130 D HA -0.033 4.622 4.640 0.025 0.000 0.247 130 D C 0.897 177.204 176.300 0.011 0.000 1.128 130 D CA 0.167 54.177 54.000 0.017 0.000 0.884 130 D CB 1.546 42.356 40.800 0.017 0.000 1.194 130 D HN 0.641 nan 8.370 nan 0.000 0.441 131 S N 3.214 118.916 115.700 0.004 0.000 2.406 131 S HA -0.161 4.324 4.470 0.025 0.000 0.228 131 S C 1.646 176.247 174.600 0.002 0.000 1.020 131 S CA 1.027 59.227 58.200 0.002 0.000 0.965 131 S CB -0.046 63.152 63.200 -0.003 0.000 0.798 131 S HN 0.480 nan 8.310 nan 0.000 0.488 132 K N 1.623 122.024 120.400 0.001 0.000 2.056 132 K HA 0.213 4.548 4.320 0.025 0.000 0.205 132 K C 0.924 177.528 176.600 0.006 0.000 1.035 132 K CA 0.913 57.201 56.287 0.002 0.000 0.955 132 K CB -0.223 32.275 32.500 -0.002 0.000 0.769 132 K HN 0.332 nan 8.250 nan 0.000 0.447 133 S N -0.506 115.200 115.700 0.009 0.000 2.480 133 S HA 0.171 4.655 4.470 0.025 0.000 0.286 133 S C 0.818 175.431 174.600 0.021 0.000 1.180 133 S CA -0.489 57.720 58.200 0.016 0.000 1.075 133 S CB 1.435 64.646 63.200 0.019 0.000 0.996 133 S HN 0.324 nan 8.310 nan 0.000 0.487 134 S N 3.209 118.922 115.700 0.021 0.000 2.368 134 S HA -0.098 4.387 4.470 0.025 0.000 0.224 134 S C 1.332 175.951 174.600 0.033 0.000 1.029 134 S CA 1.477 59.691 58.200 0.024 0.000 0.988 134 S CB -0.544 62.668 63.200 0.020 0.000 0.838 134 S HN 0.860 nan 8.310 nan 0.000 0.462 135 D N 1.069 121.491 120.400 0.037 0.000 2.097 135 D HA -0.018 4.637 4.640 0.025 0.000 0.195 135 D C 0.744 177.085 176.300 0.069 0.000 0.989 135 D CA 0.903 54.932 54.000 0.049 0.000 0.827 135 D CB -0.222 40.608 40.800 0.050 0.000 0.966 135 D HN 0.397 nan 8.370 nan 0.000 0.456 136 K N 0.703 121.146 120.400 0.071 0.000 2.484 136 K HA 0.120 4.455 4.320 0.025 0.000 0.280 136 K C 0.071 176.734 176.600 0.105 0.000 1.013 136 K CA 0.188 56.533 56.287 0.096 0.000 1.029 136 K CB 0.825 33.366 32.500 0.069 0.000 0.902 136 K HN -0.100 nan 8.250 nan 0.000 0.481 137 S N 1.905 117.704 115.700 0.167 0.000 2.667 137 S HA 0.710 5.195 4.470 0.025 0.000 0.292 137 S C -1.538 173.224 174.600 0.269 0.000 1.126 137 S CA -0.800 57.502 58.200 0.169 0.000 0.881 137 S CB 1.608 64.880 63.200 0.121 0.000 1.132 137 S HN 0.253 nan 8.310 nan 0.000 0.492 138 V N 1.288 121.348 119.914 0.242 0.000 2.969 138 V HA 0.469 4.604 4.120 0.025 0.000 0.304 138 V C -1.090 175.179 176.094 0.293 0.000 1.192 138 V CA -0.675 61.825 62.300 0.333 0.000 0.962 138 V CB 1.845 33.807 31.823 0.232 0.000 1.045 138 V HN 1.112 nan 8.190 nan 0.000 0.428 139 c N 4.907 123.740 118.600 0.389 0.000 2.355 139 c HA 0.775 5.360 4.570 0.025 0.000 0.332 139 c C -0.258 174.102 174.090 0.450 0.000 1.255 139 c CA -0.645 55.909 56.329 0.376 0.000 1.792 139 c CB 0.854 43.623 42.510 0.431 0.000 2.300 139 c HN 0.702 nan 8.230 nan 0.000 0.515 140 L N 4.173 125.621 121.223 0.374 0.000 2.349 140 L HA 0.659 5.014 4.340 0.025 0.000 0.278 140 L C -1.061 175.975 176.870 0.277 0.000 0.996 140 L CA -0.128 54.927 54.840 0.360 0.000 0.825 140 L CB 0.698 42.935 42.059 0.298 0.000 1.243 140 L HN 0.600 nan 8.230 nan 0.000 0.412 141 F N 4.720 124.658 119.950 -0.020 0.000 2.405 141 F HA 0.736 5.279 4.527 0.027 0.000 0.355 141 F C -0.135 175.729 175.800 0.108 0.000 1.121 141 F CA -0.199 57.618 58.000 -0.305 0.000 1.112 141 F CB 1.120 39.452 39.000 -1.114 0.000 1.126 141 F HN 0.636 nan 8.300 nan 0.000 0.481 142 T N 3.680 118.239 114.554 0.009 0.000 2.864 142 T HA 0.396 4.761 4.350 0.025 0.000 0.299 142 T C -0.859 173.776 174.700 -0.110 0.000 1.166 142 T CA -0.283 61.781 62.100 -0.060 0.000 1.007 142 T CB 1.113 70.044 68.868 0.104 0.000 1.219 142 T HN 0.554 nan 8.240 nan 0.000 0.506 143 D N -0.038 120.214 120.400 -0.247 0.000 3.076 143 D HA -0.132 4.523 4.640 0.025 0.000 0.218 143 D C -0.134 176.073 176.300 -0.156 0.000 1.156 143 D CA 1.482 55.396 54.000 -0.144 0.000 0.921 143 D CB -2.043 38.800 40.800 0.073 0.000 1.113 143 D HN 0.499 nan 8.370 nan 0.000 0.418 144 F N 0.406 120.183 119.950 -0.287 0.000 2.380 144 F HA 0.521 5.064 4.527 0.026 0.000 0.325 144 F C 1.074 176.765 175.800 -0.182 0.000 1.136 144 F CA -1.231 56.622 58.000 -0.245 0.000 1.171 144 F CB 0.610 39.370 39.000 -0.401 0.000 1.230 144 F HN -0.174 nan 8.300 nan 0.000 0.554 145 D N -0.066 120.366 120.400 0.053 0.000 2.478 145 D HA 0.195 4.850 4.640 0.025 0.000 0.269 145 D C 0.634 176.947 176.300 0.022 0.000 1.232 145 D CA -0.695 53.285 54.000 -0.034 0.000 1.059 145 D CB 0.557 41.343 40.800 -0.024 0.000 1.104 145 D HN 0.488 nan 8.370 nan 0.000 0.566 146 S N -0.943 114.710 115.700 -0.078 0.000 2.481 146 S HA -0.116 4.369 4.470 0.025 0.000 0.231 146 S C 1.577 176.091 174.600 -0.142 0.000 0.996 146 S CA 0.321 58.407 58.200 -0.189 0.000 0.942 146 S CB -0.215 62.787 63.200 -0.330 0.000 0.768 146 S HN 0.425 nan 8.310 nan 0.000 0.520 147 Q N 1.192 120.966 119.800 -0.043 0.000 2.291 147 Q HA 0.031 4.386 4.340 0.025 0.000 0.206 147 Q C 0.425 176.430 176.000 0.008 0.000 0.976 147 Q CA 0.741 56.533 55.803 -0.018 0.000 0.875 147 Q CB -0.965 27.776 28.738 0.006 0.000 0.927 147 Q HN 0.360 nan 8.270 nan 0.000 0.450 148 T N 3.098 117.680 114.554 0.047 0.000 2.780 148 T HA 0.263 4.628 4.350 0.025 0.000 0.294 148 T C 0.134 174.847 174.700 0.022 0.000 0.949 148 T CA -0.596 61.522 62.100 0.029 0.000 1.074 148 T CB 0.538 69.401 68.868 -0.008 0.000 0.910 148 T HN 0.084 nan 8.240 nan 0.000 0.501 149 N N 2.280 120.987 118.700 0.011 0.000 2.430 149 N HA 0.406 5.161 4.740 0.025 0.000 0.292 149 N C -0.710 174.821 175.510 0.035 0.000 1.051 149 N CA -0.496 52.576 53.050 0.037 0.000 0.917 149 N CB 1.758 40.271 38.487 0.042 0.000 1.164 149 N HN 0.254 nan 8.380 nan 0.000 0.484 150 V N 1.365 121.325 119.914 0.077 0.000 2.439 150 V HA 0.310 4.445 4.120 0.025 0.000 0.282 150 V C 0.415 176.577 176.094 0.114 0.000 1.039 150 V CA -0.460 61.916 62.300 0.128 0.000 0.913 150 V CB 1.243 33.190 31.823 0.207 0.000 0.983 150 V HN 0.602 nan 8.190 nan 0.000 0.460 151 S N 3.453 119.213 115.700 0.099 0.000 2.651 151 S HA 0.461 4.946 4.470 0.025 0.000 0.291 151 S C -0.485 174.136 174.600 0.034 0.000 1.141 151 S CA -0.844 57.389 58.200 0.056 0.000 1.027 151 S CB 1.356 64.575 63.200 0.031 0.000 1.043 151 S HN 0.709 nan 8.310 nan 0.000 0.530 152 Q N 1.954 121.758 119.800 0.008 0.000 2.313 152 Q HA 0.231 4.586 4.340 0.025 0.000 0.266 152 Q C 0.382 176.342 176.000 -0.066 0.000 0.989 152 Q CA -0.203 55.580 55.803 -0.034 0.000 0.890 152 Q CB 0.554 29.274 28.738 -0.029 0.000 1.200 152 Q HN 0.764 nan 8.270 nan 0.000 0.396 153 S N 1.107 116.736 115.700 -0.119 0.000 2.585 153 S HA 0.105 4.590 4.470 0.025 0.000 0.273 153 S C 0.717 175.242 174.600 -0.124 0.000 1.339 153 S CA -0.582 57.540 58.200 -0.129 0.000 1.028 153 S CB 0.690 63.782 63.200 -0.180 0.000 0.906 153 S HN 0.619 nan 8.310 nan 0.000 0.528 154 K N 0.284 120.624 120.400 -0.100 0.000 2.616 154 K HA 0.063 4.398 4.320 0.025 0.000 0.192 154 K C -0.089 176.445 176.600 -0.109 0.000 1.031 154 K CA 0.274 56.508 56.287 -0.088 0.000 1.004 154 K CB -0.291 32.169 32.500 -0.066 0.000 0.810 154 K HN 0.567 nan 8.250 nan 0.000 0.497 155 D N 0.474 120.784 120.400 -0.151 0.000 2.278 155 D HA 0.153 4.808 4.640 0.025 0.000 0.245 155 D C 0.152 176.304 176.300 -0.246 0.000 1.052 155 D CA -0.561 53.332 54.000 -0.178 0.000 0.834 155 D CB 2.009 42.699 40.800 -0.184 0.000 1.194 155 D HN -0.021 nan 8.370 nan 0.000 0.481 156 S N 2.554 118.124 115.700 -0.217 0.000 2.383 156 S HA -0.169 4.316 4.470 0.025 0.000 0.229 156 S C 0.791 175.142 174.600 -0.414 0.000 1.030 156 S CA 1.127 59.178 58.200 -0.247 0.000 1.002 156 S CB -0.010 63.094 63.200 -0.159 0.000 0.829 156 S HN 0.579 nan 8.310 nan 0.000 0.467 157 D N 0.211 120.362 120.400 -0.415 0.000 2.342 157 D HA 0.184 4.839 4.640 0.025 0.000 0.221 157 D C -0.776 175.077 176.300 -0.745 0.000 1.101 157 D CA 0.145 53.836 54.000 -0.515 0.000 0.837 157 D CB 0.515 41.144 40.800 -0.286 0.000 0.938 157 D HN 0.109 nan 8.370 nan 0.000 0.508 158 V N 1.746 121.191 119.914 -0.782 0.000 2.376 158 V HA 0.281 4.416 4.120 0.025 0.000 0.287 158 V C -0.911 174.681 176.094 -0.837 0.000 1.015 158 V CA -0.963 60.882 62.300 -0.759 0.000 0.834 158 V CB 0.446 31.986 31.823 -0.471 0.000 1.001 158 V HN 0.001 nan 8.190 nan 0.000 0.428 159 Y N 5.085 124.925 120.300 -0.767 0.000 2.326 159 Y HA 0.673 5.237 4.550 0.025 0.000 0.337 159 Y C 0.220 175.691 175.900 -0.715 0.000 1.023 159 Y CA -0.800 56.764 58.100 -0.892 0.000 1.143 159 Y CB 1.168 38.660 38.460 -1.613 0.000 1.183 159 Y HN 0.455 nan 8.280 nan 0.000 0.485 160 I N 3.476 123.892 120.570 -0.256 0.000 2.468 160 I HA 0.236 4.421 4.170 0.025 0.000 0.285 160 I C -0.133 176.017 176.117 0.056 0.000 1.039 160 I CA -0.878 60.366 61.300 -0.094 0.000 1.074 160 I CB 2.020 39.940 38.000 -0.135 0.000 1.228 160 I HN 0.621 nan 8.210 nan 0.000 0.436 161 T N 0.926 115.594 114.554 0.191 0.000 2.899 161 T HA 0.226 4.591 4.350 0.025 0.000 0.295 161 T C 0.114 174.940 174.700 0.211 0.000 1.033 161 T CA -0.808 61.425 62.100 0.222 0.000 1.084 161 T CB 0.937 69.981 68.868 0.292 0.000 0.979 161 T HN 0.339 nan 8.240 nan 0.000 0.532 162 D N 1.741 122.245 120.400 0.174 0.000 2.390 162 D HA 0.086 4.741 4.640 0.025 0.000 0.236 162 D C 0.595 177.016 176.300 0.202 0.000 1.189 162 D CA -0.007 54.096 54.000 0.171 0.000 0.887 162 D CB 0.593 41.474 40.800 0.135 0.000 1.198 162 D HN 0.681 nan 8.370 nan 0.000 0.444 163 K N -0.332 120.199 120.400 0.217 0.000 2.382 163 K HA 0.251 4.586 4.320 0.025 0.000 0.275 163 K C -0.179 176.507 176.600 0.144 0.000 1.009 163 K CA -0.235 56.188 56.287 0.228 0.000 0.970 163 K CB -0.010 32.662 32.500 0.288 0.000 0.934 163 K HN 0.280 nan 8.250 nan 0.000 0.479 164 T N -0.669 113.948 114.554 0.104 0.000 2.887 164 T HA 0.356 4.721 4.350 0.025 0.000 0.288 164 T C -0.054 174.648 174.700 0.003 0.000 1.021 164 T CA -1.071 61.065 62.100 0.061 0.000 1.000 164 T CB 1.592 70.500 68.868 0.067 0.000 1.034 164 T HN 0.352 nan 8.240 nan 0.000 0.467 165 V N 3.328 123.240 119.914 -0.003 0.000 2.546 165 V HA 0.386 4.521 4.120 0.025 0.000 0.284 165 V C -0.076 176.005 176.094 -0.021 0.000 1.050 165 V CA -0.920 61.357 62.300 -0.039 0.000 0.981 165 V CB 1.257 33.062 31.823 -0.029 0.000 0.990 165 V HN 0.725 nan 8.190 nan 0.000 0.474 166 L N 4.109 125.313 121.223 -0.032 0.000 2.325 166 L HA 0.588 4.943 4.340 0.025 0.000 0.281 166 L C -1.011 175.870 176.870 0.019 0.000 1.004 166 L CA -0.050 54.796 54.840 0.010 0.000 0.823 166 L CB 1.639 43.719 42.059 0.035 0.000 1.236 166 L HN 0.705 nan 8.230 nan 0.000 0.415 167 D N 5.689 126.108 120.400 0.033 0.000 2.464 167 D HA 0.281 4.936 4.640 0.025 0.000 0.243 167 D C -0.297 176.044 176.300 0.067 0.000 1.104 167 D CA -0.196 53.826 54.000 0.037 0.000 0.883 167 D CB 0.787 41.596 40.800 0.015 0.000 1.050 167 D HN 0.432 nan 8.370 nan 0.000 0.524 168 M N 3.875 123.550 119.600 0.125 0.000 2.725 168 M HA 0.238 4.733 4.480 0.025 0.000 0.322 168 M C 1.587 177.940 176.300 0.088 0.000 1.393 168 M CA -0.254 55.113 55.300 0.112 0.000 1.452 168 M CB 0.779 33.467 32.600 0.147 0.000 1.242 168 M HN 0.137 nan 8.290 nan 0.000 0.487 169 R N 0.139 120.670 120.500 0.051 0.000 2.120 169 R HA -0.119 4.236 4.340 0.025 0.000 0.234 169 R C 2.269 178.589 176.300 0.033 0.000 1.123 169 R CA 1.836 57.959 56.100 0.038 0.000 0.975 169 R CB -0.187 30.128 30.300 0.024 0.000 0.866 169 R HN 0.691 nan 8.270 nan 0.000 0.446 170 S N 0.007 115.724 115.700 0.027 0.000 2.453 170 S HA -0.028 4.457 4.470 0.025 0.000 0.231 170 S C 1.694 176.308 174.600 0.023 0.000 1.005 170 S CA 0.724 58.935 58.200 0.018 0.000 0.949 170 S CB 0.121 63.325 63.200 0.007 0.000 0.774 170 S HN 0.213 nan 8.310 nan 0.000 0.510 171 M N 1.126 120.750 119.600 0.040 0.000 2.404 171 M HA 0.252 4.747 4.480 0.025 0.000 0.271 171 M C -0.121 176.243 176.300 0.107 0.000 1.128 171 M CA 0.009 55.341 55.300 0.053 0.000 0.982 171 M CB -0.194 32.420 32.600 0.023 0.000 1.445 171 M HN 0.107 nan 8.290 nan 0.000 0.495 172 D N 2.057 122.511 120.400 0.090 0.000 2.740 172 D HA -0.240 4.415 4.640 0.025 0.000 0.231 172 D C -1.307 175.072 176.300 0.132 0.000 1.194 172 D CA 0.860 54.908 54.000 0.080 0.000 0.673 172 D CB -0.790 40.039 40.800 0.049 0.000 0.995 172 D HN 0.407 nan 8.370 nan 0.000 0.411 173 F N 0.668 120.605 119.950 -0.020 0.000 2.557 173 F HA 0.512 5.054 4.527 0.026 0.000 0.316 173 F C -0.632 175.149 175.800 -0.033 0.000 1.141 173 F CA -0.791 57.193 58.000 -0.026 0.000 0.922 173 F CB 1.226 40.211 39.000 -0.025 0.000 1.194 173 F HN -0.191 nan 8.300 nan 0.000 0.443 174 K N 3.628 123.628 120.400 -0.667 0.000 2.375 174 K HA 0.780 5.115 4.320 0.025 0.000 0.249 174 K C -1.351 174.827 176.600 -0.703 0.000 0.942 174 K CA -0.980 55.035 56.287 -0.453 0.000 0.806 174 K CB 2.333 34.670 32.500 -0.272 0.000 1.227 174 K HN 0.654 nan 8.250 nan 0.000 0.430 175 S N 0.895 116.394 115.700 -0.334 0.000 2.556 175 S HA 0.453 4.938 4.470 0.025 0.000 0.271 175 S C -1.070 173.357 174.600 -0.287 0.000 1.135 175 S CA -1.184 56.844 58.200 -0.286 0.000 0.858 175 S CB 1.293 64.490 63.200 -0.004 0.000 1.114 175 S HN 0.446 nan 8.310 nan 0.000 0.468 176 N N 1.455 119.852 118.700 -0.506 0.000 2.487 176 N HA 0.727 5.482 4.740 0.025 0.000 0.292 176 N C -0.627 174.510 175.510 -0.621 0.000 1.108 176 N CA -0.270 52.377 53.050 -0.672 0.000 0.956 176 N CB 1.862 39.583 38.487 -1.276 0.000 1.176 176 N HN 0.910 nan 8.380 nan 0.000 0.484 177 S N -0.588 114.958 115.700 -0.256 0.000 2.588 177 S HA 0.878 5.362 4.470 0.025 0.000 0.275 177 S C -1.257 173.485 174.600 0.237 0.000 1.130 177 S CA -0.944 57.260 58.200 0.007 0.000 0.855 177 S CB 1.935 65.169 63.200 0.057 0.000 1.116 177 S HN 0.604 nan 8.310 nan 0.000 0.472 178 A N 1.209 124.244 122.820 0.358 0.000 2.386 178 A HA 0.822 5.157 4.320 0.025 0.000 0.311 178 A C -1.056 176.824 177.584 0.493 0.000 1.068 178 A CA -0.829 51.470 52.037 0.436 0.000 0.743 178 A CB 1.665 21.007 19.000 0.570 0.000 1.258 178 A HN 1.054 nan 8.150 nan 0.000 0.429 179 V N 1.215 121.407 119.914 0.463 0.000 2.459 179 V HA 0.725 4.860 4.120 0.025 0.000 0.295 179 V C 0.295 176.712 176.094 0.538 0.000 1.029 179 V CA -0.090 62.508 62.300 0.497 0.000 0.874 179 V CB 1.403 33.468 31.823 0.403 0.000 0.985 179 V HN 1.298 nan 8.190 nan 0.000 0.438 180 A N 5.438 128.579 122.820 0.536 0.000 2.343 180 A HA 0.923 5.258 4.320 0.025 0.000 0.308 180 A C -1.228 176.680 177.584 0.541 0.000 1.092 180 A CA -0.571 51.661 52.037 0.324 0.000 0.751 180 A CB 1.056 19.997 19.000 -0.100 0.000 1.203 180 A HN 1.210 nan 8.150 nan 0.000 0.452 181 W N 1.493 122.881 121.300 0.145 0.000 3.118 181 W HA 0.786 5.460 4.660 0.024 0.000 0.328 181 W C -0.791 175.549 176.519 -0.298 0.000 1.239 181 W CA -0.591 56.803 57.345 0.082 0.000 1.176 181 W CB 1.142 30.692 29.460 0.150 0.000 1.433 181 W HN 0.850 nan 8.180 nan 0.000 0.562 182 S N 1.392 116.634 115.700 -0.764 0.000 2.549 182 S HA 0.286 4.771 4.470 0.025 0.000 0.280 182 S C 0.186 174.598 174.600 -0.314 0.000 1.109 182 S CA -0.497 57.175 58.200 -0.879 0.000 0.905 182 S CB 1.371 63.612 63.200 -1.598 0.000 1.081 182 S HN 0.604 nan 8.310 nan 0.000 0.477 183 N N 2.208 120.812 118.700 -0.159 0.000 2.061 183 N HA -0.035 4.720 4.740 0.025 0.000 0.193 183 N C -0.058 175.437 175.510 -0.024 0.000 1.030 183 N CA 1.214 54.258 53.050 -0.009 0.000 0.856 183 N CB -0.245 38.232 38.487 -0.017 0.000 1.023 183 N HN 0.534 nan 8.380 nan 0.000 0.424 184 K N 1.291 121.634 120.400 -0.096 0.000 2.472 184 K HA 0.031 4.366 4.320 0.025 0.000 0.280 184 K C 0.841 177.512 176.600 0.118 0.000 1.028 184 K CA 0.199 56.484 56.287 -0.004 0.000 1.045 184 K CB 0.297 32.785 32.500 -0.020 0.000 0.902 184 K HN 0.085 nan 8.250 nan 0.000 0.478 185 S N 1.322 117.088 115.700 0.111 0.000 2.507 185 S HA -0.137 4.348 4.470 0.025 0.000 0.235 185 S C 0.570 175.263 174.600 0.156 0.000 0.988 185 S CA 0.848 59.130 58.200 0.137 0.000 0.944 185 S CB -0.032 63.220 63.200 0.086 0.000 0.762 185 S HN 0.546 nan 8.310 nan 0.000 0.526 186 D N 0.575 121.070 120.400 0.157 0.000 2.441 186 D HA 0.334 4.989 4.640 0.025 0.000 0.287 186 D C -0.870 175.557 176.300 0.212 0.000 1.198 186 D CA -0.704 53.377 54.000 0.136 0.000 0.894 186 D CB -0.109 40.734 40.800 0.072 0.000 1.070 186 D HN 0.271 nan 8.370 nan 0.000 0.499 187 F N 0.418 120.371 119.950 0.005 0.000 2.565 187 F HA 0.878 5.420 4.527 0.024 0.000 0.313 187 F C -1.193 174.615 175.800 0.014 0.000 1.091 187 F CA -1.200 56.796 58.000 -0.006 0.000 0.915 187 F CB 1.427 40.412 39.000 -0.024 0.000 1.208 187 F HN 0.095 nan 8.300 nan 0.000 0.453 188 A N 2.549 125.229 122.820 -0.232 0.000 2.340 188 A HA 0.509 4.844 4.320 0.025 0.000 0.331 188 A C 0.301 177.744 177.584 -0.234 0.000 1.140 188 A CA -0.674 51.195 52.037 -0.281 0.000 0.801 188 A CB 1.029 19.958 19.000 -0.118 0.000 1.234 188 A HN 1.142 nan 8.150 nan 0.000 0.469 189 c N 1.097 119.590 118.600 -0.179 0.000 2.435 189 c HA 0.012 4.597 4.570 0.025 0.000 0.279 189 c C 3.002 177.210 174.090 0.196 0.000 1.321 189 c CA 1.376 57.729 56.329 0.039 0.000 1.752 189 c CB -1.408 41.143 42.510 0.069 0.000 1.959 189 c HN 0.925 nan 8.230 nan 0.000 0.500 190 A N 1.805 124.679 122.820 0.089 0.000 2.024 190 A HA -0.189 4.146 4.320 0.025 0.000 0.220 190 A C 1.792 179.324 177.584 -0.086 0.000 1.164 190 A CA 2.004 54.021 52.037 -0.034 0.000 0.643 190 A CB -0.615 18.289 19.000 -0.159 0.000 0.806 190 A HN 0.907 nan 8.150 nan 0.000 0.451 191 N N -1.872 116.821 118.700 -0.010 0.000 2.181 191 N HA 0.267 5.022 4.740 0.025 0.000 0.207 191 N C 1.574 177.099 175.510 0.026 0.000 1.182 191 N CA 0.704 53.744 53.050 -0.017 0.000 0.893 191 N CB 0.109 38.574 38.487 -0.037 0.000 1.032 191 N HN 0.241 nan 8.380 nan 0.000 0.513 192 A N 1.393 124.255 122.820 0.070 0.000 1.958 192 A HA -0.105 4.230 4.320 0.025 0.000 0.221 192 A C 0.824 178.249 177.584 -0.264 0.000 1.178 192 A CA 1.190 53.200 52.037 -0.044 0.000 0.642 192 A CB -0.750 18.242 19.000 -0.012 0.000 0.816 192 A HN 0.323 nan 8.150 nan 0.000 0.453 193 F N -0.452 119.482 119.950 -0.027 0.000 2.837 193 F HA 0.240 4.782 4.527 0.025 0.000 0.298 193 F C 1.320 177.063 175.800 -0.095 0.000 1.161 193 F CA -0.586 57.361 58.000 -0.088 0.000 1.353 193 F CB -0.204 38.654 39.000 -0.236 0.000 0.951 193 F HN 0.060 nan 8.300 nan 0.000 0.508 194 N N 0.710 119.430 118.700 0.034 0.000 2.149 194 N HA -0.222 4.533 4.740 0.025 0.000 0.188 194 N C 1.476 176.980 175.510 -0.009 0.000 1.019 194 N CA 1.164 54.212 53.050 -0.004 0.000 0.857 194 N CB -0.328 38.142 38.487 -0.029 0.000 0.997 194 N HN 0.260 nan 8.380 nan 0.000 0.426 195 N N -0.453 118.238 118.700 -0.016 0.000 2.575 195 N HA 0.056 4.811 4.740 0.025 0.000 0.192 195 N C -0.943 174.573 175.510 0.011 0.000 1.200 195 N CA 0.097 53.138 53.050 -0.014 0.000 0.897 195 N CB 0.244 38.711 38.487 -0.034 0.000 0.990 195 N HN -0.011 nan 8.380 nan 0.000 0.449 196 S N -0.364 115.354 115.700 0.030 0.000 2.532 196 S HA 0.434 4.919 4.470 0.025 0.000 0.301 196 S C -0.208 174.396 174.600 0.007 0.000 1.083 196 S CA -0.715 57.505 58.200 0.034 0.000 1.025 196 S CB 1.642 64.886 63.200 0.073 0.000 1.056 196 S HN 0.067 nan 8.310 nan 0.000 0.494 197 I N 3.742 124.316 120.570 0.006 0.000 2.278 197 I HA 0.248 4.433 4.170 0.025 0.000 0.296 197 I C 0.130 176.247 176.117 -0.000 0.000 1.121 197 I CA -0.103 61.198 61.300 0.001 0.000 1.267 197 I CB -0.285 37.719 38.000 0.007 0.000 1.447 197 I HN 0.528 nan 8.210 nan 0.000 0.509 198 I N 5.328 125.888 120.570 -0.017 0.000 2.676 198 I HA 0.629 4.814 4.170 0.025 0.000 0.309 198 I C -2.391 173.748 176.117 0.036 0.000 0.990 198 I CA -2.451 58.841 61.300 -0.014 0.000 1.168 198 I CB 0.878 38.770 38.000 -0.181 0.000 1.343 198 I HN 0.189 nan 8.210 nan 0.000 0.482 199 P HA 0.036 nan 4.420 nan 0.000 0.265 199 P C 0.109 177.457 177.300 0.080 0.000 1.187 199 P CA -0.006 63.148 63.100 0.089 0.000 0.766 199 P CB 0.433 32.209 31.700 0.126 0.000 0.820 200 E N 1.470 121.709 120.200 0.065 0.000 2.409 200 E HA -0.122 4.243 4.350 0.025 0.000 0.198 200 E C 0.382 177.031 176.600 0.081 0.000 1.024 200 E CA 1.060 57.495 56.400 0.059 0.000 0.861 200 E CB -0.123 29.602 29.700 0.042 0.000 0.788 200 E HN 0.610 nan 8.360 nan 0.000 0.521 201 D N -0.364 120.094 120.400 0.097 0.000 2.623 201 D HA 0.017 4.672 4.640 0.025 0.000 0.252 201 D C -0.336 176.053 176.300 0.149 0.000 1.294 201 D CA -0.251 53.818 54.000 0.114 0.000 0.824 201 D CB -0.196 40.654 40.800 0.085 0.000 1.070 201 D HN -0.304 nan 8.370 nan 0.000 0.487 202 T N 1.819 116.469 114.554 0.161 0.000 2.829 202 T HA 0.008 4.373 4.350 0.025 0.000 0.293 202 T C -0.129 174.665 174.700 0.156 0.000 0.970 202 T CA -0.134 62.044 62.100 0.130 0.000 1.168 202 T CB 0.038 68.950 68.868 0.074 0.000 0.911 202 T HN 0.120 nan 8.240 nan 0.000 0.535 203 F N 4.760 124.642 119.950 -0.114 0.000 2.467 203 F HA 0.438 4.979 4.527 0.024 0.000 0.362 203 F C -0.861 174.751 175.800 -0.313 0.000 1.090 203 F CA -1.840 56.099 58.000 -0.102 0.000 1.202 203 F CB -0.169 38.788 39.000 -0.072 0.000 1.113 203 F HN 0.439 nan 8.300 nan 0.000 0.541 204 F N 7.772 127.463 119.950 -0.431 0.000 2.434 204 F HA 0.384 4.926 4.527 0.026 0.000 0.367 204 F C -2.034 173.385 175.800 -0.637 0.000 1.093 204 F CA -1.817 55.874 58.000 -0.514 0.000 1.085 204 F CB 0.732 39.597 39.000 -0.224 0.000 1.322 204 F HN 0.366 nan 8.300 nan 0.000 0.452 205 P HA 0.489 nan 4.420 nan 0.000 0.288 205 P C -0.786 176.458 177.300 -0.093 0.000 1.267 205 P CA -0.264 62.612 63.100 -0.372 0.000 0.815 205 P CB 2.044 33.530 31.700 -0.357 0.000 0.989 206 S N 0.000 115.695 115.700 -0.009 0.000 2.498 206 S HA 0.000 4.485 4.470 0.025 0.000 0.327 206 S CA 0.000 58.208 58.200 0.014 0.000 1.107 206 S CB 0.000 63.207 63.200 0.012 0.000 0.593 206 S HN 0.000 nan 8.310 nan 0.000 0.517