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 1rz9_1_E DATA FIRST_RESID 1 DATA SEQUENCE MATFYEVIVR VPFDVEEHLP GISDSFVDWV TGQIWELPPE SDLNLTLVEQ DATA SEQUENCE PQLTVADRIR RVFLYEWNKF SKQESKFFVQ FEKGSEYFHL HTLVETSGIS DATA SEQUENCE SMVLGRYVSQ IRAQLVKVVF QGIEPQINDW VAITKVKKGG ANKVVDSGYI DATA SEQUENCE PAYLLPKVQP ELQWAWTNLD EYKLAALNLE ERKRLVAQFL AES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.268 176.300 -0.054 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 A N 2.080 124.876 122.820 -0.040 0.000 2.350 2 A HA 0.598 4.918 4.320 0.000 0.000 0.293 2 A C -0.288 177.116 177.584 -0.300 0.000 1.231 2 A CA 0.135 52.063 52.037 -0.182 0.000 0.883 2 A CB -0.545 18.461 19.000 0.010 0.000 1.133 2 A HN 0.599 nan 8.150 nan 0.000 0.533 3 T N -0.031 114.197 114.554 -0.544 0.000 2.856 3 T HA 0.793 5.143 4.350 0.000 0.000 0.283 3 T C -0.592 173.645 174.700 -0.772 0.000 1.008 3 T CA -0.478 61.365 62.100 -0.427 0.000 0.997 3 T CB 0.922 69.630 68.868 -0.267 0.000 0.992 3 T HN 0.269 nan 8.240 nan 0.000 0.454 4 F N 0.200 120.080 119.950 -0.117 0.000 2.577 4 F HA 0.576 5.103 4.527 0.000 0.000 0.318 4 F C -0.361 175.386 175.800 -0.088 0.000 1.065 4 F CA -1.386 56.549 58.000 -0.109 0.000 0.929 4 F CB 1.633 40.623 39.000 -0.017 0.000 1.237 4 F HN 0.591 nan 8.300 nan 0.000 0.468 5 Y N 0.224 120.636 120.300 0.186 0.000 2.419 5 Y HA 0.414 4.964 4.550 0.000 0.000 0.328 5 Y C -0.180 175.738 175.900 0.031 0.000 1.162 5 Y CA -0.882 57.273 58.100 0.091 0.000 1.174 5 Y CB 1.847 40.389 38.460 0.136 0.000 1.228 5 Y HN 0.523 nan 8.280 nan 0.000 0.473 6 E N 2.253 122.539 120.200 0.144 0.000 2.185 6 E HA 0.474 4.824 4.350 0.000 0.000 0.261 6 E C -1.974 174.605 176.600 -0.034 0.000 0.879 6 E CA -0.577 55.831 56.400 0.015 0.000 0.756 6 E CB 1.366 31.024 29.700 -0.070 0.000 1.152 6 E HN 0.383 nan 8.360 nan 0.000 0.416 7 V N 6.651 126.516 119.914 -0.082 0.000 2.378 7 V HA 0.368 4.488 4.120 0.000 0.000 0.288 7 V C 0.013 175.968 176.094 -0.231 0.000 1.016 7 V CA -0.626 61.598 62.300 -0.127 0.000 0.840 7 V CB 1.365 33.147 31.823 -0.070 0.000 0.994 7 V HN 0.715 nan 8.190 nan 0.000 0.431 8 I N 5.538 125.982 120.570 -0.210 0.000 2.304 8 I HA 0.410 4.580 4.170 0.000 0.000 0.291 8 I C -0.442 175.601 176.117 -0.123 0.000 1.018 8 I CA -0.490 60.675 61.300 -0.225 0.000 1.260 8 I CB 1.674 39.503 38.000 -0.284 0.000 1.390 8 I HN 0.287 nan 8.210 nan 0.000 0.475 9 V N 6.886 126.763 119.914 -0.063 0.000 2.513 9 V HA 0.430 4.550 4.120 0.000 0.000 0.299 9 V C 0.153 176.382 176.094 0.225 0.000 1.035 9 V CA -0.933 61.385 62.300 0.030 0.000 0.889 9 V CB 1.791 33.595 31.823 -0.032 0.000 0.988 9 V HN 0.602 nan 8.190 nan 0.000 0.440 10 R N 3.256 123.938 120.500 0.303 0.000 2.205 10 R HA 0.349 4.689 4.340 0.000 0.000 0.342 10 R C -0.808 175.702 176.300 0.350 0.000 1.058 10 R CA -0.447 55.812 56.100 0.264 0.000 0.904 10 R CB 0.994 31.282 30.300 -0.021 0.000 1.089 10 R HN 0.485 nan 8.270 nan 0.000 0.471 11 V N 6.209 126.349 119.914 0.377 0.000 2.421 11 V HA 0.076 4.196 4.120 0.000 0.000 0.271 11 V C -1.833 174.441 176.094 0.300 0.000 1.031 11 V CA -1.402 61.118 62.300 0.366 0.000 1.032 11 V CB 0.515 32.534 31.823 0.327 0.000 1.009 11 V HN 0.463 nan 8.190 nan 0.000 0.477 12 P HA 0.050 nan 4.420 nan 0.000 0.264 12 P C 0.404 177.748 177.300 0.073 0.000 1.236 12 P CA 0.190 63.313 63.100 0.038 0.000 0.811 12 P CB -0.074 31.427 31.700 -0.332 0.000 0.840 13 F N 1.100 120.922 119.950 -0.214 0.000 2.749 13 F HA 0.309 4.836 4.527 0.000 0.000 0.300 13 F C 0.365 176.031 175.800 -0.223 0.000 1.103 13 F CA -0.270 57.624 58.000 -0.176 0.000 1.342 13 F CB 0.444 39.395 39.000 -0.082 0.000 1.098 13 F HN 0.065 nan 8.300 nan 0.000 0.586 14 D N 2.341 122.152 120.400 -0.982 0.000 2.460 14 D HA 0.117 4.757 4.640 0.000 0.000 0.268 14 D C 1.592 177.717 176.300 -0.292 0.000 1.153 14 D CA 0.099 53.627 54.000 -0.787 0.000 0.929 14 D CB 1.121 41.381 40.800 -0.900 0.000 1.015 14 D HN 0.160 nan 8.370 nan 0.000 0.502 15 V N 2.716 122.550 119.914 -0.135 0.000 2.285 15 V HA -0.420 3.700 4.120 0.000 0.000 0.259 15 V C 1.830 177.915 176.094 -0.015 0.000 1.088 15 V CA 2.630 64.946 62.300 0.027 0.000 1.098 15 V CB -1.200 30.674 31.823 0.086 0.000 0.738 15 V HN 0.652 nan 8.190 nan 0.000 0.461 16 E N -0.662 119.519 120.200 -0.031 0.000 2.042 16 E HA -0.123 4.227 4.350 0.000 0.000 0.189 16 E C 2.225 178.824 176.600 -0.002 0.000 0.974 16 E CA 0.708 57.097 56.400 -0.018 0.000 0.806 16 E CB -0.575 29.114 29.700 -0.017 0.000 0.769 16 E HN 0.570 nan 8.360 nan 0.000 0.451 17 E N 0.365 120.583 120.200 0.031 0.000 2.160 17 E HA -0.187 4.163 4.350 0.000 0.000 0.195 17 E C 1.643 178.309 176.600 0.110 0.000 0.991 17 E CA 1.359 57.815 56.400 0.094 0.000 0.810 17 E CB -0.007 29.793 29.700 0.165 0.000 0.742 17 E HN 0.483 nan 8.360 nan 0.000 0.466 18 H N -1.812 117.184 119.070 -0.123 0.000 2.545 18 H HA 0.202 4.758 4.556 0.000 0.000 0.283 18 H C 0.143 175.332 175.328 -0.232 0.000 0.997 18 H CA 0.205 56.161 56.048 -0.153 0.000 1.269 18 H CB 0.394 30.064 29.762 -0.152 0.000 1.451 18 H HN -0.104 nan 8.280 nan 0.000 0.508 19 L N 3.419 124.579 121.223 -0.104 0.000 2.599 19 L HA 0.311 4.651 4.340 0.000 0.000 0.241 19 L C -2.492 174.300 176.870 -0.130 0.000 1.207 19 L CA -1.582 53.131 54.840 -0.212 0.000 0.987 19 L CB 0.813 42.655 42.059 -0.362 0.000 1.318 19 L HN -0.032 nan 8.230 nan 0.000 0.458 20 P HA 0.241 nan 4.420 nan 0.000 0.276 20 P C 0.881 178.143 177.300 -0.062 0.000 1.253 20 P CA 0.555 63.618 63.100 -0.063 0.000 0.766 20 P CB 1.544 33.213 31.700 -0.052 0.000 0.845 21 G N 3.172 111.945 108.800 -0.045 0.000 2.253 21 G HA2 -0.223 3.737 3.960 0.000 0.000 0.209 21 G HA3 -0.223 3.737 3.960 0.000 0.000 0.209 21 G C 0.061 174.939 174.900 -0.036 0.000 0.997 21 G CA -0.188 44.890 45.100 -0.037 0.000 0.640 21 G HN 0.572 nan 8.290 nan 0.000 0.496 22 I N 3.126 123.662 120.570 -0.057 0.000 2.872 22 I HA 0.472 4.642 4.170 0.000 0.000 0.291 22 I C 1.356 177.487 176.117 0.024 0.000 1.216 22 I CA 0.614 61.879 61.300 -0.057 0.000 1.424 22 I CB 0.930 38.851 38.000 -0.133 0.000 1.351 22 I HN 0.664 nan 8.210 nan 0.000 0.592 23 S N 4.287 120.018 115.700 0.052 0.000 2.596 23 S HA 0.239 4.709 4.470 0.000 0.000 0.262 23 S C 0.675 175.358 174.600 0.138 0.000 1.218 23 S CA -0.023 58.224 58.200 0.078 0.000 0.998 23 S CB 0.523 63.763 63.200 0.067 0.000 1.060 23 S HN 0.697 nan 8.310 nan 0.000 0.552 24 D N 0.459 120.927 120.400 0.113 0.000 2.262 24 D HA 0.041 4.681 4.640 0.000 0.000 0.212 24 D C 2.374 178.760 176.300 0.143 0.000 0.964 24 D CA 1.424 55.493 54.000 0.115 0.000 0.875 24 D CB -0.670 40.171 40.800 0.068 0.000 0.996 24 D HN 0.650 nan 8.370 nan 0.000 0.497 25 S N 0.548 116.329 115.700 0.134 0.000 2.413 25 S HA -0.261 4.209 4.470 0.000 0.000 0.237 25 S C 1.965 176.710 174.600 0.241 0.000 1.044 25 S CA 0.857 59.142 58.200 0.142 0.000 1.024 25 S CB -0.845 62.415 63.200 0.100 0.000 0.829 25 S HN 0.317 nan 8.310 nan 0.000 0.475 26 F N 3.094 123.129 119.950 0.142 0.000 2.084 26 F HA 0.006 4.533 4.527 0.000 0.000 0.296 26 F C 2.225 178.194 175.800 0.282 0.000 1.111 26 F CA 1.233 59.391 58.000 0.264 0.000 1.224 26 F CB -0.678 38.446 39.000 0.208 0.000 0.991 26 F HN 0.063 nan 8.300 nan 0.000 0.471 27 V N 0.706 120.656 119.914 0.060 0.000 2.469 27 V HA -0.285 3.835 4.120 0.000 0.000 0.251 27 V C 1.985 178.013 176.094 -0.109 0.000 1.064 27 V CA 2.115 64.340 62.300 -0.126 0.000 1.066 27 V CB -0.845 30.991 31.823 0.021 0.000 0.667 27 V HN 0.341 nan 8.190 nan 0.000 0.461 28 D N -1.265 119.138 120.400 0.005 0.000 2.162 28 D HA -0.148 4.492 4.640 0.000 0.000 0.203 28 D C 1.706 178.022 176.300 0.026 0.000 0.967 28 D CA 1.062 55.070 54.000 0.013 0.000 0.840 28 D CB -0.162 40.670 40.800 0.053 0.000 0.972 28 D HN 0.665 nan 8.370 nan 0.000 0.482 29 W N 2.724 123.952 121.300 -0.119 0.000 2.353 29 W HA -0.252 4.408 4.660 0.000 0.000 0.319 29 W C 2.185 178.614 176.519 -0.149 0.000 1.207 29 W CA 2.517 59.796 57.345 -0.110 0.000 1.291 29 W CB -0.815 28.602 29.460 -0.073 0.000 1.159 29 W HN -0.103 nan 8.180 nan 0.000 0.478 30 V N -0.605 118.896 119.914 -0.688 0.000 2.453 30 V HA -0.317 3.803 4.120 0.000 0.000 0.252 30 V C 1.780 177.591 176.094 -0.471 0.000 1.068 30 V CA 2.771 64.550 62.300 -0.869 0.000 1.070 30 V CB -1.859 29.510 31.823 -0.757 0.000 0.664 30 V HN 0.308 nan 8.190 nan 0.000 0.461 31 T N 1.109 115.483 114.554 -0.300 0.000 2.809 31 T HA 0.118 4.468 4.350 0.000 0.000 0.260 31 T C 1.512 176.125 174.700 -0.145 0.000 1.039 31 T CA 1.260 63.252 62.100 -0.180 0.000 1.141 31 T CB -0.634 68.163 68.868 -0.118 0.000 0.869 31 T HN 0.711 nan 8.240 nan 0.000 0.437 32 G N 1.519 110.241 108.800 -0.129 0.000 3.392 32 G HA2 0.287 4.247 3.960 0.000 0.000 0.247 32 G HA3 0.287 4.247 3.960 0.000 0.000 0.247 32 G C -0.122 174.704 174.900 -0.124 0.000 1.161 32 G CA -0.088 44.960 45.100 -0.087 0.000 1.739 32 G HN 0.263 nan 8.290 nan 0.000 0.619 33 Q N 0.633 120.330 119.800 -0.171 0.000 2.483 33 Q HA 0.335 4.675 4.340 0.000 0.000 0.245 33 Q C -0.891 175.008 176.000 -0.168 0.000 0.902 33 Q CA -0.579 55.092 55.803 -0.219 0.000 0.767 33 Q CB 0.879 29.419 28.738 -0.330 0.000 1.341 33 Q HN 0.080 nan 8.270 nan 0.000 0.453 34 I N 2.935 123.408 120.570 -0.162 0.000 2.331 34 I HA 0.353 4.523 4.170 0.000 0.000 0.292 34 I C -0.209 175.825 176.117 -0.138 0.000 0.998 34 I CA -0.551 60.704 61.300 -0.076 0.000 1.267 34 I CB 0.501 38.474 38.000 -0.045 0.000 1.386 34 I HN 0.599 nan 8.210 nan 0.000 0.476 35 W N 4.956 126.189 121.300 -0.112 0.000 2.376 35 W HA 0.448 5.108 4.660 0.000 0.000 0.322 35 W C 0.174 176.683 176.519 -0.015 0.000 1.160 35 W CA -0.258 57.011 57.345 -0.126 0.000 1.218 35 W CB 0.904 30.193 29.460 -0.285 0.000 1.205 35 W HN 0.398 nan 8.180 nan 0.000 0.559 36 E N 2.481 122.838 120.200 0.262 0.000 2.272 36 E HA 0.359 4.709 4.350 0.000 0.000 0.269 36 E C -1.171 175.654 176.600 0.375 0.000 0.877 36 E CA -1.056 55.491 56.400 0.244 0.000 0.755 36 E CB 1.992 31.763 29.700 0.119 0.000 1.192 36 E HN 0.204 nan 8.360 nan 0.000 0.422 37 L N 4.295 125.703 121.223 0.310 0.000 2.361 37 L HA 0.276 4.616 4.340 0.000 0.000 0.278 37 L C -2.045 174.904 176.870 0.133 0.000 1.113 37 L CA -1.652 53.331 54.840 0.239 0.000 0.849 37 L CB 0.046 42.177 42.059 0.121 0.000 1.155 37 L HN 0.247 nan 8.230 nan 0.000 0.452 38 P HA 0.084 nan 4.420 nan 0.000 0.270 38 P C -1.997 175.319 177.300 0.027 0.000 1.223 38 P CA -0.962 62.179 63.100 0.069 0.000 0.785 38 P CB 0.164 31.900 31.700 0.060 0.000 0.923 39 P HA -0.247 nan 4.420 nan 0.000 0.214 39 P C 1.311 178.607 177.300 -0.005 0.000 1.169 39 P CA 1.601 64.708 63.100 0.011 0.000 0.908 39 P CB -0.254 31.454 31.700 0.014 0.000 0.791 40 E N 0.005 120.198 120.200 -0.011 0.000 2.401 40 E HA -0.061 4.289 4.350 0.000 0.000 0.199 40 E C 0.509 177.081 176.600 -0.046 0.000 1.023 40 E CA 0.725 57.111 56.400 -0.024 0.000 0.859 40 E CB -0.938 28.749 29.700 -0.021 0.000 0.780 40 E HN 0.175 nan 8.360 nan 0.000 0.523 41 S N 1.852 117.515 115.700 -0.061 0.000 2.617 41 S HA 0.142 4.612 4.470 0.000 0.000 0.255 41 S C 0.587 175.143 174.600 -0.074 0.000 1.318 41 S CA 0.312 58.452 58.200 -0.100 0.000 0.978 41 S CB 0.467 63.585 63.200 -0.137 0.000 0.961 41 S HN 0.519 nan 8.310 nan 0.000 0.582 42 D N -1.370 118.977 120.400 -0.088 0.000 2.742 42 D HA 0.078 4.718 4.640 0.000 0.000 0.302 42 D C -0.455 175.806 176.300 -0.065 0.000 1.588 42 D CA -0.216 53.747 54.000 -0.061 0.000 0.873 42 D CB -1.033 39.736 40.800 -0.053 0.000 1.418 42 D HN 0.297 nan 8.370 nan 0.000 0.420 43 L N 0.859 122.029 121.223 -0.089 0.000 2.395 43 L HA 0.301 4.641 4.340 0.000 0.000 0.269 43 L C 0.855 177.706 176.870 -0.033 0.000 1.133 43 L CA -0.656 54.136 54.840 -0.081 0.000 0.812 43 L CB 0.793 42.769 42.059 -0.139 0.000 1.125 43 L HN -0.035 nan 8.230 nan 0.000 0.452 44 N N 2.647 121.335 118.700 -0.021 0.000 2.508 44 N HA 0.020 4.760 4.740 0.000 0.000 0.253 44 N C 0.817 176.342 175.510 0.024 0.000 1.145 44 N CA 0.177 53.227 53.050 0.000 0.000 0.973 44 N CB 0.657 39.140 38.487 -0.007 0.000 1.305 44 N HN 0.637 nan 8.380 nan 0.000 0.506 45 L N 2.738 123.991 121.223 0.049 0.000 2.351 45 L HA -0.181 4.159 4.340 0.000 0.000 0.220 45 L C 1.444 178.352 176.870 0.063 0.000 1.127 45 L CA 1.088 55.982 54.840 0.090 0.000 0.786 45 L CB -0.045 42.082 42.059 0.113 0.000 0.914 45 L HN 0.467 nan 8.230 nan 0.000 0.443 46 T N -0.292 114.285 114.554 0.038 0.000 2.915 46 T HA -0.100 4.250 4.350 0.000 0.000 0.269 46 T C 1.445 176.158 174.700 0.021 0.000 1.071 46 T CA 0.843 62.960 62.100 0.027 0.000 1.132 46 T CB -0.086 68.792 68.868 0.017 0.000 0.878 46 T HN 0.295 nan 8.240 nan 0.000 0.479 47 L N 1.483 122.716 121.223 0.017 0.000 2.728 47 L HA 0.266 4.606 4.340 0.000 0.000 0.235 47 L C -0.414 176.464 176.870 0.013 0.000 1.197 47 L CA -0.156 54.688 54.840 0.007 0.000 0.992 47 L CB 0.253 42.307 42.059 -0.009 0.000 1.263 47 L HN 0.011 nan 8.230 nan 0.000 0.484 48 V N 0.580 120.510 119.914 0.027 0.000 2.284 48 V HA 0.151 4.271 4.120 0.000 0.000 0.274 48 V C 0.221 176.300 176.094 -0.025 0.000 1.023 48 V CA -0.763 61.549 62.300 0.021 0.000 0.808 48 V CB 1.104 32.979 31.823 0.087 0.000 1.035 48 V HN 0.194 nan 8.190 nan 0.000 0.445 49 E N 4.741 124.927 120.200 -0.023 0.000 2.026 49 E HA -0.056 4.294 4.350 0.000 0.000 0.249 49 E C 1.039 177.554 176.600 -0.142 0.000 1.273 49 E CA 0.162 56.532 56.400 -0.050 0.000 0.991 49 E CB 0.285 29.964 29.700 -0.034 0.000 1.076 49 E HN 0.663 nan 8.360 nan 0.000 0.438 50 Q N 1.777 121.504 119.800 -0.122 0.000 2.045 50 Q HA -0.172 4.168 4.340 0.000 0.000 0.206 50 Q C -0.655 175.259 176.000 -0.143 0.000 0.991 50 Q CA 1.543 57.253 55.803 -0.155 0.000 0.851 50 Q CB -0.933 27.804 28.738 -0.002 0.000 0.911 50 Q HN 0.352 nan 8.270 nan 0.000 0.418 51 P HA -0.195 nan 4.420 nan 0.000 0.215 51 P C 1.051 178.236 177.300 -0.191 0.000 1.157 51 P CA 1.447 64.450 63.100 -0.160 0.000 0.874 51 P CB 0.030 31.651 31.700 -0.130 0.000 0.790 52 Q N -1.006 118.667 119.800 -0.211 0.000 2.016 52 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 52 Q C 2.098 178.026 176.000 -0.121 0.000 0.978 52 Q CA 1.040 56.716 55.803 -0.212 0.000 0.833 52 Q CB -1.588 26.763 28.738 -0.646 0.000 0.895 52 Q HN 0.108 nan 8.270 nan 0.000 0.427 53 L N 0.382 121.566 121.223 -0.064 0.000 2.137 53 L HA -0.242 4.098 4.340 0.000 0.000 0.213 53 L C 1.790 178.486 176.870 -0.290 0.000 1.085 53 L CA 2.076 56.746 54.840 -0.283 0.000 0.760 53 L CB -0.923 40.676 42.059 -0.766 0.000 0.893 53 L HN 0.258 nan 8.230 nan 0.000 0.434 54 T N -1.534 112.955 114.554 -0.108 0.000 2.821 54 T HA -0.130 4.220 4.350 0.000 0.000 0.267 54 T C 1.906 176.510 174.700 -0.160 0.000 1.046 54 T CA 1.540 63.646 62.100 0.011 0.000 1.139 54 T CB -0.256 68.472 68.868 -0.232 0.000 0.871 54 T HN 0.236 nan 8.240 nan 0.000 0.454 55 V N 1.621 121.433 119.914 -0.169 0.000 2.323 55 V HA -0.057 4.063 4.120 0.000 0.000 0.244 55 V C 2.921 179.016 176.094 0.002 0.000 1.041 55 V CA 1.432 63.755 62.300 0.038 0.000 1.025 55 V CB -1.259 30.680 31.823 0.193 0.000 0.656 55 V HN 0.488 nan 8.190 nan 0.000 0.451 56 A N 0.278 122.948 122.820 -0.251 0.000 1.917 56 A HA -0.368 3.952 4.320 0.000 0.000 0.219 56 A C 2.000 179.347 177.584 -0.395 0.000 1.182 56 A CA 2.561 54.293 52.037 -0.508 0.000 0.633 56 A CB -0.813 17.260 19.000 -1.544 0.000 0.819 56 A HN 0.651 nan 8.150 nan 0.000 0.448 57 D N -1.372 118.894 120.400 -0.224 0.000 2.084 57 D HA -0.191 4.449 4.640 0.000 0.000 0.194 57 D C 2.175 178.409 176.300 -0.110 0.000 0.990 57 D CA 1.535 55.457 54.000 -0.130 0.000 0.826 57 D CB -0.029 40.980 40.800 0.349 0.000 0.971 57 D HN 0.269 nan 8.370 nan 0.000 0.453 58 R N 0.402 120.942 120.500 0.066 0.000 2.094 58 R HA -0.106 4.234 4.340 0.000 0.000 0.239 58 R C 2.309 178.609 176.300 0.000 0.000 1.137 58 R CA 1.388 57.567 56.100 0.132 0.000 0.943 58 R CB -0.861 29.691 30.300 0.420 0.000 0.850 58 R HN 0.351 nan 8.270 nan 0.000 0.433 59 I N 0.079 120.636 120.570 -0.022 0.000 2.087 59 I HA -0.390 3.780 4.170 0.000 0.000 0.240 59 I C 2.691 178.751 176.117 -0.095 0.000 1.054 59 I CA 1.967 63.240 61.300 -0.045 0.000 1.311 59 I CB -0.451 37.543 38.000 -0.011 0.000 1.024 59 I HN 0.288 nan 8.210 nan 0.000 0.402 60 R N 1.015 121.357 120.500 -0.263 0.000 2.117 60 R HA -0.205 4.135 4.340 0.000 0.000 0.243 60 R C 2.464 178.605 176.300 -0.265 0.000 1.143 60 R CA 1.623 57.490 56.100 -0.387 0.000 0.968 60 R CB -0.117 29.709 30.300 -0.790 0.000 0.863 60 R HN 0.345 nan 8.270 nan 0.000 0.444 61 R N -0.374 119.998 120.500 -0.212 0.000 2.070 61 R HA -0.085 4.255 4.340 0.000 0.000 0.232 61 R C 2.377 178.669 176.300 -0.013 0.000 1.138 61 R CA 1.680 57.707 56.100 -0.122 0.000 0.936 61 R CB -0.527 29.722 30.300 -0.085 0.000 0.839 61 R HN 0.074 nan 8.270 nan 0.000 0.429 62 V N 1.034 120.955 119.914 0.011 0.000 2.332 62 V HA -0.274 3.846 4.120 0.000 0.000 0.248 62 V C 1.983 178.143 176.094 0.110 0.000 1.055 62 V CA 1.855 64.203 62.300 0.080 0.000 1.038 62 V CB -0.587 31.257 31.823 0.036 0.000 0.651 62 V HN 0.225 nan 8.190 nan 0.000 0.450 63 F N 0.420 120.328 119.950 -0.070 0.000 2.046 63 F HA -0.223 4.304 4.527 0.000 0.000 0.297 63 F C 2.128 177.902 175.800 -0.044 0.000 1.123 63 F CA 1.968 59.928 58.000 -0.066 0.000 1.199 63 F CB -0.276 38.644 39.000 -0.133 0.000 0.972 63 F HN 0.015 nan 8.300 nan 0.000 0.474 64 L N -1.006 120.292 121.223 0.126 0.000 2.012 64 L HA -0.271 4.069 4.340 0.000 0.000 0.210 64 L C 2.380 179.282 176.870 0.054 0.000 1.073 64 L CA 1.763 56.608 54.840 0.008 0.000 0.748 64 L CB -1.248 40.682 42.059 -0.214 0.000 0.891 64 L HN 0.294 nan 8.230 nan 0.000 0.431 65 Y N 1.403 121.659 120.300 -0.073 0.000 2.030 65 Y HA -0.352 4.198 4.550 0.000 0.000 0.274 65 Y C 2.623 178.422 175.900 -0.167 0.000 1.153 65 Y CA 2.161 60.210 58.100 -0.086 0.000 1.115 65 Y CB -0.449 37.960 38.460 -0.086 0.000 0.969 65 Y HN 0.109 nan 8.280 nan 0.000 0.488 66 E N 0.302 120.247 120.200 -0.425 0.000 2.130 66 E HA -0.256 4.094 4.350 0.000 0.000 0.196 66 E C 2.151 178.218 176.600 -0.888 0.000 0.998 66 E CA 1.770 57.751 56.400 -0.698 0.000 0.806 66 E CB -0.901 28.544 29.700 -0.424 0.000 0.738 66 E HN 0.728 nan 8.360 nan 0.000 0.459 67 W N 1.261 122.124 121.300 -0.729 0.000 2.355 67 W HA -0.153 4.507 4.660 0.000 0.000 0.309 67 W C 1.348 177.604 176.519 -0.440 0.000 1.206 67 W CA 1.766 58.761 57.345 -0.583 0.000 1.284 67 W CB -0.687 28.527 29.460 -0.409 0.000 1.145 67 W HN 0.142 nan 8.180 nan 0.000 0.502 68 N N 0.238 118.873 118.700 -0.108 0.000 2.364 68 N HA -0.185 4.555 4.740 0.000 0.000 0.183 68 N C 1.649 176.978 175.510 -0.301 0.000 1.022 68 N CA 0.931 53.920 53.050 -0.101 0.000 0.883 68 N CB -0.125 38.370 38.487 0.013 0.000 0.965 68 N HN 0.017 nan 8.380 nan 0.000 0.438 69 K N 0.519 120.593 120.400 -0.544 0.000 2.211 69 K HA -0.084 4.236 4.320 0.000 0.000 0.203 69 K C 1.452 177.818 176.600 -0.390 0.000 1.050 69 K CA 0.994 56.962 56.287 -0.531 0.000 0.945 69 K CB -0.193 31.853 32.500 -0.758 0.000 0.732 69 K HN 0.349 nan 8.250 nan 0.000 0.451 70 F N 1.150 120.795 119.950 -0.509 0.000 2.148 70 F HA -0.125 4.402 4.527 0.000 0.000 0.285 70 F C 2.686 178.138 175.800 -0.580 0.000 1.092 70 F CA 0.488 58.078 58.000 -0.683 0.000 1.218 70 F CB -0.531 37.809 39.000 -1.101 0.000 1.059 70 F HN -0.017 nan 8.300 nan 0.000 0.490 71 S N -0.043 115.405 115.700 -0.421 0.000 2.493 71 S HA -0.191 4.279 4.470 0.000 0.000 0.243 71 S C 0.867 175.390 174.600 -0.128 0.000 0.991 71 S CA 0.692 58.734 58.200 -0.263 0.000 0.957 71 S CB -0.532 62.582 63.200 -0.143 0.000 0.756 71 S HN 0.289 nan 8.310 nan 0.000 0.521 72 K N 0.709 121.029 120.400 -0.134 0.000 3.088 72 K HA -0.203 4.117 4.320 0.000 0.000 0.273 72 K C 0.110 176.690 176.600 -0.032 0.000 1.111 72 K CA 1.620 57.859 56.287 -0.079 0.000 0.803 72 K CB -2.367 30.093 32.500 -0.066 0.000 1.226 72 K HN 1.027 nan 8.250 nan 0.000 0.485 73 Q N -2.380 117.416 119.800 -0.007 0.000 2.869 73 Q HA 0.410 4.750 4.340 0.000 0.000 0.322 73 Q C -1.182 174.874 176.000 0.094 0.000 0.832 73 Q CA -1.139 54.688 55.803 0.041 0.000 0.791 73 Q CB 0.783 29.549 28.738 0.046 0.000 1.412 73 Q HN -0.121 nan 8.270 nan 0.000 0.483 74 E N 1.443 121.712 120.200 0.114 0.000 1.861 74 E HA 0.247 4.597 4.350 0.000 0.000 0.263 74 E C -0.854 175.871 176.600 0.209 0.000 1.137 74 E CA -0.047 56.452 56.400 0.163 0.000 0.944 74 E CB 0.915 30.695 29.700 0.134 0.000 1.092 74 E HN 0.425 nan 8.360 nan 0.000 0.420 75 S N 3.394 119.272 115.700 0.296 0.000 2.516 75 S HA 0.063 4.533 4.470 0.000 0.000 0.282 75 S C 0.474 175.302 174.600 0.379 0.000 1.286 75 S CA -0.309 58.105 58.200 0.356 0.000 1.066 75 S CB 0.617 64.136 63.200 0.533 0.000 0.884 75 S HN 0.144 nan 8.310 nan 0.000 0.491 76 K N 3.282 123.860 120.400 0.297 0.000 2.401 76 K HA 0.313 4.633 4.320 0.000 0.000 0.278 76 K C -0.146 176.727 176.600 0.456 0.000 1.018 76 K CA 0.170 56.619 56.287 0.271 0.000 0.981 76 K CB 0.022 32.700 32.500 0.296 0.000 0.933 76 K HN 0.597 nan 8.250 nan 0.000 0.477 77 F N -0.143 119.978 119.950 0.284 0.000 2.754 77 F HA 0.724 5.251 4.527 0.000 0.000 0.320 77 F C -1.415 174.510 175.800 0.207 0.000 1.156 77 F CA -1.859 56.267 58.000 0.211 0.000 0.950 77 F CB 1.204 40.285 39.000 0.135 0.000 1.388 77 F HN 0.267 nan 8.300 nan 0.000 0.485 78 F N 1.878 122.053 119.950 0.376 0.000 3.395 78 F HA 0.593 5.120 4.527 0.000 0.000 0.382 78 F C -2.030 173.929 175.800 0.265 0.000 1.264 78 F CA -0.699 57.443 58.000 0.236 0.000 1.277 78 F CB 1.060 39.997 39.000 -0.105 0.000 1.780 78 F HN 0.502 nan 8.300 nan 0.000 0.691 79 V N 5.526 125.484 119.914 0.074 0.000 2.439 79 V HA 0.437 4.557 4.120 0.000 0.000 0.282 79 V C -0.415 175.730 176.094 0.084 0.000 1.039 79 V CA -0.376 61.972 62.300 0.081 0.000 0.913 79 V CB 1.572 33.416 31.823 0.034 0.000 0.983 79 V HN 0.720 nan 8.190 nan 0.000 0.460 80 Q N 4.539 124.441 119.800 0.170 0.000 2.310 80 Q HA 0.435 4.775 4.340 0.000 0.000 0.270 80 Q C -1.402 174.868 176.000 0.450 0.000 1.025 80 Q CA -0.544 55.379 55.803 0.200 0.000 0.772 80 Q CB 1.646 30.448 28.738 0.107 0.000 1.253 80 Q HN 0.769 nan 8.270 nan 0.000 0.450 81 F N 3.816 123.961 119.950 0.325 0.000 2.445 81 F HA 0.323 4.850 4.527 0.000 0.000 0.359 81 F C -0.218 175.686 175.800 0.172 0.000 1.101 81 F CA -0.257 57.927 58.000 0.306 0.000 1.177 81 F CB 0.669 39.869 39.000 0.332 0.000 1.110 81 F HN 0.587 nan 8.300 nan 0.000 0.522 82 E N 5.153 125.446 120.200 0.155 0.000 2.263 82 E HA 0.284 4.634 4.350 0.000 0.000 0.264 82 E C -1.294 174.996 176.600 -0.516 0.000 0.923 82 E CA -1.280 55.026 56.400 -0.156 0.000 0.802 82 E CB 2.617 32.339 29.700 0.037 0.000 1.228 82 E HN 0.438 nan 8.360 nan 0.000 0.417 83 K N 1.164 121.249 120.400 -0.524 0.000 2.535 83 K HA 0.481 4.801 4.320 0.000 0.000 0.253 83 K C -0.686 175.577 176.600 -0.562 0.000 0.953 83 K CA -0.393 55.422 56.287 -0.786 0.000 0.863 83 K CB 1.271 33.297 32.500 -0.790 0.000 1.111 83 K HN 0.644 nan 8.250 nan 0.000 0.431 84 G N 0.585 109.065 108.800 -0.534 0.000 2.828 84 G HA2 0.143 4.103 3.960 0.000 0.000 0.244 84 G HA3 0.143 4.103 3.960 0.000 0.000 0.244 84 G C 0.671 175.411 174.900 -0.266 0.000 1.365 84 G CA -0.299 44.653 45.100 -0.246 0.000 1.041 84 G HN 0.599 nan 8.290 nan 0.000 0.560 85 S N -1.282 114.320 115.700 -0.164 0.000 2.428 85 S HA -0.041 4.429 4.470 0.000 0.000 0.230 85 S C 1.726 176.189 174.600 -0.229 0.000 1.014 85 S CA 1.690 59.788 58.200 -0.170 0.000 0.957 85 S CB 0.064 63.199 63.200 -0.109 0.000 0.784 85 S HN 0.503 nan 8.310 nan 0.000 0.499 86 E N 0.717 120.735 120.200 -0.303 0.000 2.065 86 E HA 0.255 4.605 4.350 0.000 0.000 0.191 86 E C -0.246 175.974 176.600 -0.633 0.000 0.960 86 E CA 0.613 56.667 56.400 -0.577 0.000 0.824 86 E CB 0.303 29.473 29.700 -0.883 0.000 0.793 86 E HN 0.737 nan 8.360 nan 0.000 0.459 87 Y N -3.454 116.780 120.300 -0.110 0.000 2.741 87 Y HA 0.404 4.954 4.550 0.000 0.000 0.339 87 Y C -1.068 174.662 175.900 -0.283 0.000 1.226 87 Y CA -2.416 55.539 58.100 -0.242 0.000 1.072 87 Y CB -0.271 38.200 38.460 0.018 0.000 1.331 87 Y HN -0.232 nan 8.280 nan 0.000 0.453 88 F N 2.007 121.918 119.950 -0.066 0.000 2.563 88 F HA 0.441 4.968 4.527 0.000 0.000 0.363 88 F C 0.362 176.243 175.800 0.135 0.000 1.123 88 F CA 0.760 58.671 58.000 -0.149 0.000 1.307 88 F CB 0.213 39.192 39.000 -0.034 0.000 1.115 88 F HN 0.654 nan 8.300 nan 0.000 0.592 89 H N 0.479 119.856 119.070 0.513 0.000 3.083 89 H HA 0.399 4.956 4.556 0.000 0.000 0.339 89 H C -1.315 174.299 175.328 0.477 0.000 1.020 89 H CA -1.126 55.185 56.048 0.439 0.000 1.360 89 H CB -0.235 29.716 29.762 0.316 0.000 1.811 89 H HN 0.553 nan 8.280 nan 0.000 0.493 90 L N 3.496 125.022 121.223 0.504 0.000 2.500 90 L HA 0.109 4.449 4.340 0.000 0.000 0.272 90 L C -0.113 176.902 176.870 0.242 0.000 1.149 90 L CA 0.077 55.126 54.840 0.349 0.000 0.897 90 L CB -0.076 42.005 42.059 0.035 0.000 1.178 90 L HN 0.700 nan 8.230 nan 0.000 0.473 91 H N 1.847 121.050 119.070 0.222 0.000 2.846 91 H HA 0.211 4.767 4.556 0.000 0.000 0.278 91 H C -0.284 175.083 175.328 0.064 0.000 1.117 91 H CA -0.024 56.112 56.048 0.147 0.000 1.406 91 H CB 0.504 30.393 29.762 0.212 0.000 1.445 91 H HN 0.448 nan 8.280 nan 0.000 0.469 92 T N 5.347 119.884 114.554 -0.028 0.000 2.794 92 T HA 0.423 4.773 4.350 0.000 0.000 0.280 92 T C 0.020 174.715 174.700 -0.009 0.000 0.987 92 T CA -0.779 61.257 62.100 -0.107 0.000 0.993 92 T CB 0.857 69.448 68.868 -0.462 0.000 0.939 92 T HN 0.363 nan 8.240 nan 0.000 0.449 93 L N 4.061 125.337 121.223 0.089 0.000 2.388 93 L HA 0.541 4.881 4.340 0.000 0.000 0.267 93 L C -0.173 176.832 176.870 0.225 0.000 0.995 93 L CA -1.008 53.909 54.840 0.128 0.000 0.864 93 L CB 1.269 43.362 42.059 0.056 0.000 1.216 93 L HN 0.489 nan 8.230 nan 0.000 0.430 94 V N 0.027 120.060 119.914 0.198 0.000 2.850 94 V HA 0.552 4.672 4.120 0.000 0.000 0.315 94 V C -0.050 176.264 176.094 0.367 0.000 1.064 94 V CA -0.920 61.485 62.300 0.175 0.000 0.979 94 V CB 1.793 33.253 31.823 -0.605 0.000 1.039 94 V HN 0.787 nan 8.190 nan 0.000 0.452 95 E N 0.735 121.098 120.200 0.273 0.000 2.289 95 E HA 0.211 4.561 4.350 0.000 0.000 0.278 95 E C 1.010 177.622 176.600 0.020 0.000 1.032 95 E CA 0.171 56.464 56.400 -0.177 0.000 0.854 95 E CB 1.459 30.978 29.700 -0.302 0.000 1.046 95 E HN 0.907 nan 8.360 nan 0.000 0.409 96 T N 0.883 115.262 114.554 -0.291 0.000 2.778 96 T HA -0.173 4.177 4.350 0.000 0.000 0.269 96 T C 0.913 175.594 174.700 -0.031 0.000 1.050 96 T CA 0.874 62.763 62.100 -0.352 0.000 1.137 96 T CB -0.604 67.832 68.868 -0.720 0.000 0.860 96 T HN 0.398 nan 8.240 nan 0.000 0.468 97 S N 1.910 117.573 115.700 -0.062 0.000 3.689 97 S HA 0.311 4.781 4.470 0.000 0.000 0.439 97 S C 1.543 176.154 174.600 0.019 0.000 1.025 97 S CA 0.501 58.690 58.200 -0.018 0.000 1.576 97 S CB -1.127 62.063 63.200 -0.015 0.000 0.965 97 S HN 1.163 nan 8.310 nan 0.000 0.578 98 G N 2.286 111.085 108.800 -0.002 0.000 2.316 98 G HA2 -0.173 3.788 3.960 0.000 0.000 0.203 98 G HA3 -0.173 3.788 3.960 0.000 0.000 0.203 98 G C -0.099 174.761 174.900 -0.068 0.000 0.999 98 G CA -0.483 44.589 45.100 -0.048 0.000 0.649 98 G HN 0.581 nan 8.290 nan 0.000 0.489 99 I N 3.176 123.767 120.570 0.034 0.000 2.390 99 I HA 0.452 4.622 4.170 0.000 0.000 0.283 99 I C 1.025 177.314 176.117 0.287 0.000 1.016 99 I CA -0.893 60.470 61.300 0.105 0.000 1.151 99 I CB 0.597 38.664 38.000 0.111 0.000 1.293 99 I HN 0.401 nan 8.210 nan 0.000 0.458 100 S N 3.559 119.365 115.700 0.176 0.000 2.589 100 S HA 0.059 4.530 4.470 0.000 0.000 0.265 100 S C 1.344 176.059 174.600 0.192 0.000 1.342 100 S CA 0.036 58.339 58.200 0.172 0.000 1.005 100 S CB 1.213 64.464 63.200 0.085 0.000 0.909 100 S HN 0.634 nan 8.310 nan 0.000 0.555 101 S N 0.894 116.707 115.700 0.188 0.000 2.507 101 S HA -0.081 4.389 4.470 0.000 0.000 0.235 101 S C 1.371 175.980 174.600 0.016 0.000 0.988 101 S CA 0.975 59.245 58.200 0.118 0.000 0.944 101 S CB -0.692 62.593 63.200 0.141 0.000 0.762 101 S HN 0.753 nan 8.310 nan 0.000 0.526 102 M N 1.189 120.795 119.600 0.011 0.000 2.428 102 M HA 0.305 4.785 4.480 0.000 0.000 0.239 102 M C 0.763 177.021 176.300 -0.071 0.000 1.121 102 M CA 0.345 55.628 55.300 -0.029 0.000 1.019 102 M CB 0.581 33.168 32.600 -0.021 0.000 1.485 102 M HN 0.214 nan 8.290 nan 0.000 0.484 103 V N -4.369 115.502 119.914 -0.073 0.000 3.392 103 V HA 0.220 4.340 4.120 0.000 0.000 0.294 103 V C 1.434 177.442 176.094 -0.143 0.000 1.561 103 V CA -0.139 62.064 62.300 -0.161 0.000 1.056 103 V CB -0.743 30.967 31.823 -0.189 0.000 0.882 103 V HN 0.275 nan 8.190 nan 0.000 0.440 104 L N 3.210 124.386 121.223 -0.079 0.000 2.051 104 L HA 0.032 4.372 4.340 0.000 0.000 0.214 104 L C 2.296 179.134 176.870 -0.054 0.000 1.076 104 L CA 2.769 57.566 54.840 -0.071 0.000 0.758 104 L CB -1.186 40.682 42.059 -0.318 0.000 0.890 104 L HN 0.390 nan 8.230 nan 0.000 0.433 105 G N 0.023 108.757 108.800 -0.109 0.000 2.639 105 G HA2 -0.326 3.634 3.960 0.000 0.000 0.216 105 G HA3 -0.326 3.634 3.960 0.000 0.000 0.216 105 G C 1.469 176.290 174.900 -0.133 0.000 1.267 105 G CA 1.127 46.169 45.100 -0.098 0.000 0.801 105 G HN 0.542 nan 8.290 nan 0.000 0.592 106 R N -0.228 120.127 120.500 -0.242 0.000 2.174 106 R HA -0.208 4.132 4.340 0.000 0.000 0.253 106 R C 2.166 178.258 176.300 -0.348 0.000 1.165 106 R CA 1.879 57.782 56.100 -0.329 0.000 0.984 106 R CB -1.151 28.862 30.300 -0.479 0.000 0.873 106 R HN 0.585 nan 8.270 nan 0.000 0.456 107 Y N 0.766 120.895 120.300 -0.284 0.000 2.286 107 Y HA -0.049 4.502 4.550 0.000 0.000 0.293 107 Y C 2.704 178.561 175.900 -0.072 0.000 1.124 107 Y CA 0.500 58.339 58.100 -0.436 0.000 1.178 107 Y CB 0.186 38.221 38.460 -0.708 0.000 1.010 107 Y HN -0.180 nan 8.280 nan 0.000 0.536 108 V N -1.098 118.907 119.914 0.152 0.000 2.379 108 V HA -0.253 3.867 4.120 0.000 0.000 0.245 108 V C 2.194 178.338 176.094 0.083 0.000 1.044 108 V CA 1.943 64.341 62.300 0.164 0.000 1.036 108 V CB -0.563 31.352 31.823 0.154 0.000 0.664 108 V HN 0.312 nan 8.190 nan 0.000 0.453 109 S N -0.518 115.196 115.700 0.023 0.000 2.374 109 S HA -0.314 4.156 4.470 0.000 0.000 0.227 109 S C 1.964 176.585 174.600 0.035 0.000 1.037 109 S CA 1.793 59.994 58.200 0.002 0.000 1.024 109 S CB -0.303 62.879 63.200 -0.030 0.000 0.861 109 S HN 0.669 nan 8.310 nan 0.000 0.456 110 Q N 0.188 120.026 119.800 0.064 0.000 2.079 110 Q HA -0.027 4.313 4.340 0.000 0.000 0.200 110 Q C 2.188 178.261 176.000 0.122 0.000 0.974 110 Q CA 1.177 57.046 55.803 0.110 0.000 0.840 110 Q CB -0.326 28.528 28.738 0.194 0.000 0.898 110 Q HN 0.531 nan 8.270 nan 0.000 0.430 111 I N 0.459 121.111 120.570 0.138 0.000 2.113 111 I HA -0.324 3.846 4.170 0.000 0.000 0.238 111 I C 2.703 178.856 176.117 0.060 0.000 1.070 111 I CA 1.188 62.526 61.300 0.062 0.000 1.332 111 I CB -0.408 37.581 38.000 -0.019 0.000 1.044 111 I HN 0.199 nan 8.210 nan 0.000 0.402 112 R N 1.298 121.819 120.500 0.035 0.000 2.136 112 R HA -0.289 4.051 4.340 0.000 0.000 0.242 112 R C 2.344 178.712 176.300 0.113 0.000 1.131 112 R CA 2.340 58.427 56.100 -0.022 0.000 0.937 112 R CB -0.513 29.715 30.300 -0.121 0.000 0.863 112 R HN 0.408 nan 8.270 nan 0.000 0.435 113 A N 0.356 123.239 122.820 0.104 0.000 1.986 113 A HA -0.274 4.046 4.320 0.000 0.000 0.220 113 A C 2.056 179.702 177.584 0.105 0.000 1.171 113 A CA 1.898 54.007 52.037 0.119 0.000 0.640 113 A CB -0.561 18.489 19.000 0.083 0.000 0.811 113 A HN 0.527 nan 8.150 nan 0.000 0.451 114 Q N -0.211 119.638 119.800 0.080 0.000 2.083 114 Q HA 0.007 4.347 4.340 0.000 0.000 0.198 114 Q C 1.888 177.913 176.000 0.042 0.000 0.969 114 Q CA 1.409 57.243 55.803 0.051 0.000 0.838 114 Q CB -0.446 28.310 28.738 0.031 0.000 0.900 114 Q HN 0.662 nan 8.270 nan 0.000 0.436 115 L N -0.734 120.532 121.223 0.071 0.000 2.012 115 L HA -0.219 4.121 4.340 0.000 0.000 0.210 115 L C 2.263 179.113 176.870 -0.034 0.000 1.073 115 L CA 1.223 56.079 54.840 0.028 0.000 0.748 115 L CB -0.726 41.430 42.059 0.162 0.000 0.891 115 L HN 0.135 nan 8.230 nan 0.000 0.431 116 V N 0.040 120.058 119.914 0.173 0.000 2.233 116 V HA -0.364 3.756 4.120 0.000 0.000 0.247 116 V C 2.572 178.702 176.094 0.059 0.000 1.050 116 V CA 2.194 64.608 62.300 0.191 0.000 1.010 116 V CB -0.585 31.396 31.823 0.263 0.000 0.637 116 V HN 0.440 nan 8.190 nan 0.000 0.444 117 K N -0.389 120.036 120.400 0.042 0.000 2.009 117 K HA -0.169 4.151 4.320 0.000 0.000 0.210 117 K C 1.991 178.565 176.600 -0.043 0.000 1.049 117 K CA 1.956 58.247 56.287 0.005 0.000 0.929 117 K CB -0.179 32.329 32.500 0.013 0.000 0.714 117 K HN 0.335 nan 8.250 nan 0.000 0.440 118 V N 0.236 120.109 119.914 -0.069 0.000 2.256 118 V HA -0.185 3.935 4.120 0.000 0.000 0.240 118 V C 2.309 178.288 176.094 -0.191 0.000 1.036 118 V CA 1.472 63.702 62.300 -0.116 0.000 1.008 118 V CB -0.259 31.505 31.823 -0.099 0.000 0.648 118 V HN 0.126 nan 8.190 nan 0.000 0.453 119 V N -0.668 119.085 119.914 -0.269 0.000 2.307 119 V HA -0.173 3.947 4.120 0.000 0.000 0.245 119 V C 1.859 177.769 176.094 -0.307 0.000 1.045 119 V CA 2.053 64.117 62.300 -0.393 0.000 1.024 119 V CB -0.668 30.751 31.823 -0.674 0.000 0.651 119 V HN 0.522 nan 8.190 nan 0.000 0.449 120 F N -0.594 119.292 119.950 -0.106 0.000 2.639 120 F HA 0.317 4.844 4.527 0.000 0.000 0.300 120 F C 0.860 176.519 175.800 -0.235 0.000 1.109 120 F CA -0.430 57.407 58.000 -0.273 0.000 1.335 120 F CB -0.270 38.572 39.000 -0.264 0.000 1.014 120 F HN 0.130 nan 8.300 nan 0.000 0.537 121 Q N 0.749 120.531 119.800 -0.029 0.000 2.443 121 Q HA -0.235 4.105 4.340 0.000 0.000 0.337 121 Q C 1.195 177.187 176.000 -0.013 0.000 1.401 121 Q CA 0.518 56.299 55.803 -0.037 0.000 0.943 121 Q CB -1.817 26.890 28.738 -0.051 0.000 1.177 121 Q HN 0.783 nan 8.270 nan 0.000 0.394 122 G N -0.170 108.638 108.800 0.013 0.000 2.203 122 G HA2 -0.284 3.676 3.960 0.000 0.000 0.263 122 G HA3 -0.284 3.676 3.960 0.000 0.000 0.263 122 G C 0.072 174.982 174.900 0.017 0.000 1.012 122 G CA 0.336 45.450 45.100 0.023 0.000 0.749 122 G HN 0.477 nan 8.290 nan 0.000 0.512 123 I N 0.450 121.029 120.570 0.015 0.000 2.330 123 I HA 0.332 4.502 4.170 0.000 0.000 0.289 123 I C 0.407 176.492 176.117 -0.054 0.000 1.001 123 I CA -1.695 59.580 61.300 -0.042 0.000 1.193 123 I CB 1.327 39.256 38.000 -0.118 0.000 1.345 123 I HN 0.160 nan 8.210 nan 0.000 0.461 124 E N 8.994 129.163 120.200 -0.051 0.000 2.159 124 E HA 0.209 4.560 4.350 0.000 0.000 0.272 124 E C -2.336 174.126 176.600 -0.229 0.000 1.138 124 E CA -1.500 54.858 56.400 -0.069 0.000 0.915 124 E CB 0.426 30.127 29.700 0.001 0.000 1.028 124 E HN 0.257 nan 8.360 nan 0.000 0.423 125 P HA -0.073 nan 4.420 nan 0.000 0.261 125 P C -0.704 176.354 177.300 -0.403 0.000 1.183 125 P CA 0.212 62.938 63.100 -0.625 0.000 0.761 125 P CB 0.497 31.497 31.700 -1.168 0.000 0.785 126 Q N 3.063 122.699 119.800 -0.274 0.000 3.254 126 Q HA 0.206 4.546 4.340 0.000 0.000 0.315 126 Q C -0.373 175.509 176.000 -0.196 0.000 1.405 126 Q CA 0.258 55.947 55.803 -0.189 0.000 0.966 126 Q CB -0.602 28.041 28.738 -0.159 0.000 1.706 126 Q HN 0.391 nan 8.270 nan 0.000 0.525 127 I N 0.381 120.853 120.570 -0.163 0.000 2.499 127 I HA 0.138 4.308 4.170 0.000 0.000 0.288 127 I C 0.036 176.198 176.117 0.075 0.000 1.048 127 I CA -0.865 60.393 61.300 -0.070 0.000 1.062 127 I CB 1.638 39.582 38.000 -0.094 0.000 1.238 127 I HN -0.028 nan 8.210 nan 0.000 0.426 128 N N 5.967 124.734 118.700 0.112 0.000 2.434 128 N HA 0.044 4.784 4.740 0.000 0.000 0.268 128 N C -0.729 174.897 175.510 0.194 0.000 1.256 128 N CA 0.733 53.874 53.050 0.152 0.000 0.914 128 N CB -0.060 38.512 38.487 0.142 0.000 1.088 128 N HN 0.519 nan 8.380 nan 0.000 0.478 129 D N 1.967 122.494 120.400 0.213 0.000 2.812 129 D HA -0.198 4.442 4.640 0.000 0.000 0.237 129 D C 0.609 177.030 176.300 0.202 0.000 1.162 129 D CA 0.241 54.342 54.000 0.168 0.000 0.740 129 D CB -0.938 39.924 40.800 0.104 0.000 1.000 129 D HN 0.731 nan 8.370 nan 0.000 0.416 130 W N -0.765 120.551 121.300 0.026 0.000 2.937 130 W HA 0.243 4.903 4.660 0.000 0.000 0.245 130 W C -0.147 176.399 176.519 0.046 0.000 1.306 130 W CA 0.081 57.438 57.345 0.019 0.000 1.470 130 W CB -0.190 29.291 29.460 0.035 0.000 1.132 130 W HN 0.052 nan 8.180 nan 0.000 0.675 131 V N 2.071 121.754 119.914 -0.385 0.000 2.467 131 V HA 0.529 4.649 4.120 0.000 0.000 0.260 131 V C 0.149 176.118 176.094 -0.207 0.000 0.963 131 V CA -0.851 61.196 62.300 -0.422 0.000 0.856 131 V CB -0.100 31.274 31.823 -0.747 0.000 1.087 131 V HN 0.111 nan 8.190 nan 0.000 0.467 132 A N 4.038 126.787 122.820 -0.118 0.000 2.305 132 A HA 0.854 5.174 4.320 0.000 0.000 0.322 132 A C -0.312 177.226 177.584 -0.076 0.000 1.187 132 A CA -0.486 51.505 52.037 -0.077 0.000 0.825 132 A CB 0.676 19.650 19.000 -0.044 0.000 1.164 132 A HN 0.639 nan 8.150 nan 0.000 0.498 133 I N 2.198 122.734 120.570 -0.057 0.000 2.371 133 I HA 0.125 4.295 4.170 0.000 0.000 0.290 133 I C 0.385 176.469 176.117 -0.054 0.000 1.028 133 I CA -0.086 61.183 61.300 -0.052 0.000 1.345 133 I CB 1.334 39.302 38.000 -0.053 0.000 1.407 133 I HN 0.597 nan 8.210 nan 0.000 0.501 134 T N 6.916 121.435 114.554 -0.058 0.000 2.853 134 T HA 0.151 4.501 4.350 0.000 0.000 0.298 134 T C 0.237 174.914 174.700 -0.039 0.000 0.978 134 T CA -0.441 61.625 62.100 -0.057 0.000 1.152 134 T CB 0.324 69.146 68.868 -0.077 0.000 0.914 134 T HN 0.367 nan 8.240 nan 0.000 0.539 135 K N 2.322 122.703 120.400 -0.032 0.000 2.245 135 K HA 0.445 4.765 4.320 0.000 0.000 0.234 135 K C 1.165 177.756 176.600 -0.015 0.000 1.021 135 K CA -0.879 55.396 56.287 -0.019 0.000 0.898 135 K CB 1.272 33.762 32.500 -0.016 0.000 1.163 135 K HN 0.203 nan 8.250 nan 0.000 0.459 136 V N 0.312 120.223 119.914 -0.005 0.000 2.719 136 V HA -0.167 3.953 4.120 0.000 0.000 0.252 136 V C 0.398 176.494 176.094 0.002 0.000 1.065 136 V CA 1.423 63.722 62.300 -0.001 0.000 1.086 136 V CB -0.646 31.182 31.823 0.009 0.000 0.700 136 V HN 0.864 nan 8.190 nan 0.000 0.467 137 K N -1.547 118.854 120.400 0.002 0.000 2.755 137 K HA 0.422 4.742 4.320 0.000 0.000 0.294 137 K C -1.026 175.575 176.600 0.002 0.000 1.060 137 K CA -1.061 55.229 56.287 0.005 0.000 0.845 137 K CB 0.723 33.228 32.500 0.009 0.000 1.539 137 K HN -0.222 nan 8.250 nan 0.000 0.379 138 K N 0.446 120.849 120.400 0.005 0.000 2.402 138 K HA 0.366 4.686 4.320 0.000 0.000 0.285 138 K C 0.840 177.442 176.600 0.003 0.000 1.054 138 K CA 1.541 57.830 56.287 0.004 0.000 1.001 138 K CB -0.049 32.455 32.500 0.007 0.000 0.946 138 K HN 0.913 nan 8.250 nan 0.000 0.473 139 G N 2.420 111.220 108.800 -0.000 0.000 2.176 139 G HA2 -0.237 3.724 3.960 0.000 0.000 0.253 139 G HA3 -0.237 3.724 3.960 0.000 0.000 0.253 139 G C 0.530 175.429 174.900 -0.001 0.000 0.979 139 G CA 0.064 45.163 45.100 -0.001 0.000 0.641 139 G HN 0.954 nan 8.290 nan 0.000 0.530 140 G N -0.189 108.611 108.800 -0.000 0.000 2.494 140 G HA2 0.777 4.737 3.960 0.000 0.000 0.270 140 G HA3 0.777 4.737 3.960 0.000 0.000 0.270 140 G C 0.401 175.301 174.900 -0.001 0.000 1.423 140 G CA 0.366 45.467 45.100 0.002 0.000 1.055 140 G HN 1.531 nan 8.290 nan 0.000 0.536 141 A N -0.851 121.972 122.820 0.005 0.000 2.311 141 A HA 0.600 4.920 4.320 0.000 0.000 0.334 141 A C 0.160 177.749 177.584 0.009 0.000 1.139 141 A CA -0.776 51.264 52.037 0.006 0.000 0.830 141 A CB 0.633 19.644 19.000 0.017 0.000 1.234 141 A HN 0.526 nan 8.150 nan 0.000 0.483 142 N N 1.668 120.370 118.700 0.003 0.000 2.359 142 N HA -0.010 4.730 4.740 0.000 0.000 0.261 142 N C -0.014 175.537 175.510 0.069 0.000 1.267 142 N CA 0.643 53.694 53.050 0.001 0.000 0.864 142 N CB 0.370 38.814 38.487 -0.072 0.000 1.063 142 N HN 0.615 nan 8.380 nan 0.000 0.474 143 K N 0.892 121.325 120.400 0.056 0.000 2.168 143 K HA 0.383 4.703 4.320 0.000 0.000 0.258 143 K C -0.737 175.952 176.600 0.148 0.000 1.010 143 K CA -0.374 55.947 56.287 0.058 0.000 0.929 143 K CB 0.781 33.272 32.500 -0.016 0.000 0.998 143 K HN 0.262 nan 8.250 nan 0.000 0.479 144 V N 4.349 124.313 119.914 0.083 0.000 2.671 144 V HA 0.296 4.416 4.120 0.000 0.000 0.292 144 V C -1.117 174.979 176.094 0.003 0.000 1.115 144 V CA -0.675 61.667 62.300 0.070 0.000 0.918 144 V CB 1.435 33.289 31.823 0.053 0.000 1.036 144 V HN 0.562 nan 8.190 nan 0.000 0.445 145 V N 3.586 123.488 119.914 -0.019 0.000 3.096 145 V HA 0.814 4.934 4.120 0.000 0.000 0.319 145 V C -0.141 176.051 176.094 0.164 0.000 1.103 145 V CA -0.361 61.941 62.300 0.004 0.000 1.016 145 V CB 1.933 33.642 31.823 -0.189 0.000 1.090 145 V HN 0.921 nan 8.190 nan 0.000 0.449 146 D N 0.550 121.069 120.400 0.198 0.000 2.437 146 D HA 0.265 4.905 4.640 0.000 0.000 0.259 146 D C 1.059 177.544 176.300 0.308 0.000 1.118 146 D CA 0.014 54.181 54.000 0.278 0.000 1.017 146 D CB 1.620 42.532 40.800 0.187 0.000 1.120 146 D HN 0.484 nan 8.370 nan 0.000 0.541 147 S N -0.001 115.906 115.700 0.345 0.000 2.400 147 S HA -0.186 4.284 4.470 0.000 0.000 0.234 147 S C 2.002 176.618 174.600 0.027 0.000 1.049 147 S CA 1.543 59.835 58.200 0.154 0.000 1.039 147 S CB -0.906 62.435 63.200 0.234 0.000 0.856 147 S HN 0.798 nan 8.310 nan 0.000 0.465 148 G N -0.033 108.844 108.800 0.128 0.000 2.479 148 G HA2 -0.272 3.688 3.960 0.000 0.000 0.220 148 G HA3 -0.272 3.688 3.960 0.000 0.000 0.220 148 G C 1.116 175.947 174.900 -0.116 0.000 1.115 148 G CA 0.865 46.005 45.100 0.068 0.000 0.757 148 G HN 0.592 nan 8.290 nan 0.000 0.560 149 Y N 1.233 121.472 120.300 -0.102 0.000 2.274 149 Y HA -0.093 4.457 4.550 0.000 0.000 0.290 149 Y C 2.489 178.277 175.900 -0.187 0.000 1.145 149 Y CA 1.119 59.182 58.100 -0.063 0.000 1.203 149 Y CB -0.084 38.354 38.460 -0.037 0.000 0.984 149 Y HN 0.232 nan 8.280 nan 0.000 0.533 150 I N 1.258 121.579 120.570 -0.414 0.000 2.142 150 I HA -0.226 3.944 4.170 0.000 0.000 0.240 150 I C -0.468 175.286 176.117 -0.605 0.000 1.078 150 I CA 1.453 62.325 61.300 -0.714 0.000 1.343 150 I CB -1.626 35.551 38.000 -1.371 0.000 1.046 150 I HN 0.163 nan 8.210 nan 0.000 0.405 151 P HA -0.010 nan 4.420 nan 0.000 0.231 151 P C 1.139 178.072 177.300 -0.612 0.000 1.168 151 P CA 1.252 64.104 63.100 -0.414 0.000 0.779 151 P CB 0.232 31.782 31.700 -0.250 0.000 0.844 152 A N -1.121 121.207 122.820 -0.820 0.000 1.930 152 A HA -0.051 4.269 4.320 0.000 0.000 0.215 152 A C 1.496 178.666 177.584 -0.690 0.000 1.176 152 A CA 1.135 52.706 52.037 -0.777 0.000 0.632 152 A CB -0.931 17.724 19.000 -0.574 0.000 0.819 152 A HN 0.136 nan 8.150 nan 0.000 0.445 153 Y N -2.032 117.951 120.300 -0.529 0.000 2.494 153 Y HA 0.335 4.885 4.550 0.000 0.000 0.271 153 Y C 1.802 177.476 175.900 -0.376 0.000 1.113 153 Y CA -0.177 57.657 58.100 -0.442 0.000 1.240 153 Y CB 0.236 38.341 38.460 -0.591 0.000 1.268 153 Y HN 0.069 nan 8.280 nan 0.000 0.510 154 L N -0.660 120.402 121.223 -0.269 0.000 2.145 154 L HA -0.047 4.293 4.340 0.000 0.000 0.201 154 L C 1.955 178.790 176.870 -0.059 0.000 1.075 154 L CA 0.873 55.638 54.840 -0.124 0.000 0.773 154 L CB -0.558 41.509 42.059 0.013 0.000 0.936 154 L HN 0.162 nan 8.230 nan 0.000 0.451 155 L N 0.053 121.213 121.223 -0.105 0.000 2.012 155 L HA -0.156 4.184 4.340 0.000 0.000 0.210 155 L C -0.129 176.707 176.870 -0.056 0.000 1.073 155 L CA 1.466 56.280 54.840 -0.044 0.000 0.748 155 L CB -1.879 40.145 42.059 -0.059 0.000 0.891 155 L HN 0.182 nan 8.230 nan 0.000 0.431 156 P HA -0.189 nan 4.420 nan 0.000 0.218 156 P C -0.015 177.247 177.300 -0.064 0.000 1.150 156 P CA 1.213 64.266 63.100 -0.079 0.000 0.841 156 P CB -0.106 31.529 31.700 -0.108 0.000 0.784 157 K N 0.516 120.878 120.400 -0.063 0.000 2.484 157 K HA 0.119 4.439 4.320 0.000 0.000 0.280 157 K C 0.227 176.793 176.600 -0.056 0.000 1.013 157 K CA 0.305 56.556 56.287 -0.059 0.000 1.029 157 K CB -0.089 32.374 32.500 -0.060 0.000 0.902 157 K HN 0.016 nan 8.250 nan 0.000 0.481 158 V N -0.386 119.493 119.914 -0.058 0.000 2.876 158 V HA 0.340 4.460 4.120 0.000 0.000 0.312 158 V C 0.018 176.074 176.094 -0.063 0.000 1.085 158 V CA -1.305 60.959 62.300 -0.058 0.000 0.945 158 V CB 1.701 33.494 31.823 -0.051 0.000 1.017 158 V HN 0.688 nan 8.190 nan 0.000 0.428 159 Q N 3.428 123.190 119.800 -0.064 0.000 2.354 159 Q HA 0.118 4.458 4.340 0.000 0.000 0.310 159 Q C -1.341 174.623 176.000 -0.060 0.000 1.104 159 Q CA -0.158 55.607 55.803 -0.063 0.000 0.968 159 Q CB 0.618 29.325 28.738 -0.052 0.000 1.251 159 Q HN 0.757 nan 8.270 nan 0.000 0.411 160 P HA -0.128 nan 4.420 nan 0.000 0.236 160 P C 0.712 177.942 177.300 -0.117 0.000 1.177 160 P CA 0.853 63.905 63.100 -0.081 0.000 0.773 160 P CB 0.258 31.911 31.700 -0.078 0.000 0.878 161 E N -0.022 120.108 120.200 -0.116 0.000 2.085 161 E HA -0.154 4.196 4.350 0.000 0.000 0.194 161 E C 0.595 177.113 176.600 -0.136 0.000 0.994 161 E CA 0.409 56.726 56.400 -0.138 0.000 0.801 161 E CB -0.246 29.394 29.700 -0.099 0.000 0.743 161 E HN 0.107 nan 8.360 nan 0.000 0.453 162 L N 1.241 122.404 121.223 -0.100 0.000 2.319 162 L HA 0.074 4.414 4.340 0.000 0.000 0.280 162 L C 0.411 177.232 176.870 -0.081 0.000 1.099 162 L CA 0.257 55.047 54.840 -0.084 0.000 0.828 162 L CB 1.488 43.503 42.059 -0.073 0.000 1.150 162 L HN 0.021 nan 8.230 nan 0.000 0.442 163 Q N 4.556 124.318 119.800 -0.063 0.000 2.511 163 Q HA 0.196 4.536 4.340 0.000 0.000 0.236 163 Q C -0.318 175.780 176.000 0.164 0.000 0.893 163 Q CA 0.591 56.387 55.803 -0.012 0.000 0.947 163 Q CB 1.138 29.764 28.738 -0.186 0.000 1.110 163 Q HN 0.778 nan 8.270 nan 0.000 0.591 164 W N -1.323 119.874 121.300 -0.171 0.000 2.799 164 W HA 0.531 5.191 4.660 0.000 0.000 0.416 164 W C -1.766 174.486 176.519 -0.445 0.000 1.108 164 W CA -0.071 57.039 57.345 -0.392 0.000 1.169 164 W CB 1.018 30.091 29.460 -0.644 0.000 1.471 164 W HN -0.130 nan 8.180 nan 0.000 0.586 165 A N 0.852 123.266 122.820 -0.676 0.000 2.566 165 A HA 0.809 5.129 4.320 0.000 0.000 0.290 165 A C -2.179 175.084 177.584 -0.534 0.000 1.071 165 A CA -0.661 51.094 52.037 -0.470 0.000 0.658 165 A CB 1.249 20.009 19.000 -0.401 0.000 1.285 165 A HN 0.560 nan 8.150 nan 0.000 0.427 166 W N -1.045 120.201 121.300 -0.091 0.000 3.042 166 W HA 0.723 5.383 4.660 0.000 0.000 0.342 166 W C -0.526 176.032 176.519 0.065 0.000 1.240 166 W CA 0.195 57.612 57.345 0.119 0.000 1.166 166 W CB 1.829 31.457 29.460 0.280 0.000 1.469 166 W HN 1.301 nan 8.180 nan 0.000 0.579 167 T N 1.205 116.024 114.554 0.441 0.000 3.619 167 T HA -0.056 4.294 4.350 0.000 0.000 0.445 167 T C -0.306 174.308 174.700 -0.143 0.000 1.406 167 T CA -0.467 61.672 62.100 0.064 0.000 1.078 167 T CB -0.397 68.666 68.868 0.324 0.000 1.447 167 T HN 0.493 nan 8.240 nan 0.000 0.441 168 N N 4.332 122.653 118.700 -0.632 0.000 2.314 168 N HA 0.154 4.894 4.740 0.000 0.000 0.200 168 N C 0.430 175.855 175.510 -0.141 0.000 1.135 168 N CA -0.256 52.608 53.050 -0.310 0.000 0.835 168 N CB 0.150 38.411 38.487 -0.376 0.000 0.989 168 N HN 0.604 nan 8.380 nan 0.000 0.478 169 L N 1.440 122.616 121.223 -0.078 0.000 2.282 169 L HA 0.144 4.484 4.340 0.000 0.000 0.287 169 L C 0.254 177.200 176.870 0.127 0.000 1.075 169 L CA -0.292 54.586 54.840 0.064 0.000 0.839 169 L CB 0.550 42.677 42.059 0.113 0.000 1.219 169 L HN -0.047 nan 8.230 nan 0.000 0.434 170 D N 2.323 122.772 120.400 0.083 0.000 2.160 170 D HA -0.324 4.316 4.640 0.000 0.000 0.189 170 D C 1.388 177.713 176.300 0.041 0.000 1.003 170 D CA 1.712 55.748 54.000 0.060 0.000 0.846 170 D CB 0.133 40.955 40.800 0.037 0.000 0.949 170 D HN 0.680 nan 8.370 nan 0.000 0.446 171 E N -0.495 119.714 120.200 0.015 0.000 2.301 171 E HA -0.228 4.122 4.350 0.000 0.000 0.202 171 E C 0.638 177.007 176.600 -0.386 0.000 1.017 171 E CA 1.131 57.423 56.400 -0.180 0.000 0.831 171 E CB 0.014 29.574 29.700 -0.234 0.000 0.742 171 E HN 0.472 nan 8.360 nan 0.000 0.491 172 Y N -1.556 118.741 120.300 -0.005 0.000 2.626 172 Y HA 0.273 4.823 4.550 0.000 0.000 0.248 172 Y C 1.317 177.263 175.900 0.077 0.000 1.147 172 Y CA -0.507 57.601 58.100 0.013 0.000 1.219 172 Y CB 0.541 38.978 38.460 -0.039 0.000 1.279 172 Y HN -0.164 nan 8.280 nan 0.000 0.541 173 K N 0.160 120.663 120.400 0.172 0.000 2.281 173 K HA -0.096 4.224 4.320 0.000 0.000 0.203 173 K C 1.211 177.854 176.600 0.073 0.000 1.046 173 K CA 1.033 57.395 56.287 0.125 0.000 0.938 173 K CB 0.078 32.628 32.500 0.083 0.000 0.737 173 K HN 0.256 nan 8.250 nan 0.000 0.458 174 L N -0.682 120.570 121.223 0.047 0.000 2.298 174 L HA 0.096 4.436 4.340 0.000 0.000 0.209 174 L C 2.249 179.122 176.870 0.005 0.000 1.084 174 L CA 0.985 55.830 54.840 0.007 0.000 0.816 174 L CB -1.143 40.908 42.059 -0.012 0.000 0.967 174 L HN 0.033 nan 8.230 nan 0.000 0.460 175 A N 0.173 123.023 122.820 0.051 0.000 2.121 175 A HA 0.010 4.330 4.320 0.000 0.000 0.218 175 A C 2.480 180.112 177.584 0.080 0.000 1.154 175 A CA 1.239 53.319 52.037 0.071 0.000 0.679 175 A CB -0.323 18.762 19.000 0.141 0.000 0.795 175 A HN 0.336 nan 8.150 nan 0.000 0.458 176 A N 0.290 123.160 122.820 0.083 0.000 1.837 176 A HA -0.076 4.244 4.320 0.000 0.000 0.216 176 A C 1.563 179.020 177.584 -0.211 0.000 1.210 176 A CA 1.612 53.638 52.037 -0.019 0.000 0.632 176 A CB -0.603 18.359 19.000 -0.063 0.000 0.843 176 A HN 0.533 nan 8.150 nan 0.000 0.448 177 L N -0.441 120.609 121.223 -0.288 0.000 2.984 177 L HA 0.273 4.613 4.340 0.000 0.000 0.246 177 L C -0.021 176.700 176.870 -0.248 0.000 1.268 177 L CA -0.226 54.367 54.840 -0.411 0.000 1.054 177 L CB -0.254 41.418 42.059 -0.645 0.000 1.393 177 L HN 0.346 nan 8.230 nan 0.000 0.532 178 N N 0.765 119.374 118.700 -0.150 0.000 2.576 178 N HA 0.251 4.991 4.740 0.000 0.000 0.269 178 N C 0.682 176.149 175.510 -0.072 0.000 1.058 178 N CA -0.265 52.724 53.050 -0.102 0.000 0.860 178 N CB 1.766 40.209 38.487 -0.073 0.000 1.249 178 N HN 0.165 nan 8.380 nan 0.000 0.525 179 L N 1.538 122.716 121.223 -0.075 0.000 2.187 179 L HA -0.171 4.169 4.340 0.000 0.000 0.213 179 L C 2.091 178.936 176.870 -0.042 0.000 1.100 179 L CA 1.124 55.930 54.840 -0.057 0.000 0.765 179 L CB -0.015 42.009 42.059 -0.057 0.000 0.904 179 L HN 0.531 nan 8.230 nan 0.000 0.437 180 E N 0.632 120.807 120.200 -0.042 0.000 2.021 180 E HA -0.236 4.114 4.350 0.000 0.000 0.189 180 E C 1.966 178.548 176.600 -0.030 0.000 0.980 180 E CA 1.290 57.670 56.400 -0.033 0.000 0.803 180 E CB -0.021 29.660 29.700 -0.032 0.000 0.766 180 E HN 0.308 nan 8.360 nan 0.000 0.449 181 E N 0.619 120.800 120.200 -0.032 0.000 2.070 181 E HA -0.218 4.132 4.350 0.000 0.000 0.197 181 E C 2.097 178.684 176.600 -0.022 0.000 1.004 181 E CA 1.729 58.111 56.400 -0.029 0.000 0.805 181 E CB -0.107 29.576 29.700 -0.028 0.000 0.744 181 E HN 0.191 nan 8.360 nan 0.000 0.451 182 R N 0.145 120.637 120.500 -0.013 0.000 2.082 182 R HA -0.162 4.178 4.340 0.000 0.000 0.234 182 R C 2.587 178.881 176.300 -0.010 0.000 1.136 182 R CA 1.795 57.894 56.100 -0.001 0.000 0.935 182 R CB -0.518 29.778 30.300 -0.006 0.000 0.842 182 R HN 0.149 nan 8.270 nan 0.000 0.430 183 K N 0.908 121.297 120.400 -0.018 0.000 2.228 183 K HA -0.245 4.075 4.320 0.000 0.000 0.205 183 K C 2.192 178.786 176.600 -0.011 0.000 1.045 183 K CA 1.528 57.805 56.287 -0.017 0.000 0.931 183 K CB -0.043 32.444 32.500 -0.021 0.000 0.727 183 K HN 0.068 nan 8.250 nan 0.000 0.458 184 R N 0.477 120.968 120.500 -0.014 0.000 2.056 184 R HA -0.073 4.267 4.340 0.000 0.000 0.227 184 R C 2.357 178.654 176.300 -0.005 0.000 1.149 184 R CA 1.478 57.569 56.100 -0.014 0.000 0.937 184 R CB -0.350 29.936 30.300 -0.025 0.000 0.835 184 R HN 0.172 nan 8.270 nan 0.000 0.430 185 L N 0.658 121.873 121.223 -0.013 0.000 2.079 185 L HA -0.186 4.154 4.340 0.000 0.000 0.210 185 L C 2.480 179.384 176.870 0.056 0.000 1.081 185 L CA 0.985 55.823 54.840 -0.003 0.000 0.752 185 L CB -0.421 41.611 42.059 -0.046 0.000 0.896 185 L HN 0.129 nan 8.230 nan 0.000 0.433 186 V N 0.023 119.958 119.914 0.035 0.000 2.392 186 V HA -0.309 3.811 4.120 0.000 0.000 0.249 186 V C 2.705 178.854 176.094 0.092 0.000 1.059 186 V CA 1.829 64.158 62.300 0.048 0.000 1.051 186 V CB -0.899 30.923 31.823 -0.001 0.000 0.658 186 V HN 0.497 nan 8.190 nan 0.000 0.455 187 A N -0.714 122.136 122.820 0.049 0.000 1.841 187 A HA -0.277 4.043 4.320 0.000 0.000 0.214 187 A C 2.256 179.865 177.584 0.042 0.000 1.195 187 A CA 1.878 53.935 52.037 0.033 0.000 0.611 187 A CB -0.671 18.334 19.000 0.008 0.000 0.835 187 A HN 0.539 nan 8.150 nan 0.000 0.443 188 Q N -1.566 118.259 119.800 0.042 0.000 2.133 188 Q HA -0.259 4.081 4.340 0.000 0.000 0.208 188 Q C 1.844 177.878 176.000 0.057 0.000 0.991 188 Q CA 2.269 58.093 55.803 0.034 0.000 0.867 188 Q CB -0.332 28.423 28.738 0.027 0.000 0.911 188 Q HN 0.645 nan 8.270 nan 0.000 0.417 189 F N 0.826 120.761 119.950 -0.026 0.000 2.046 189 F HA -0.213 4.314 4.527 0.000 0.000 0.297 189 F C 1.748 177.534 175.800 -0.022 0.000 1.123 189 F CA 1.643 59.632 58.000 -0.018 0.000 1.199 189 F CB -0.387 38.603 39.000 -0.017 0.000 0.972 189 F HN 0.070 nan 8.300 nan 0.000 0.474 190 L N -0.148 121.031 121.223 -0.073 0.000 2.261 190 L HA -0.208 4.132 4.340 0.000 0.000 0.216 190 L C 2.596 179.358 176.870 -0.180 0.000 1.114 190 L CA 0.930 55.674 54.840 -0.160 0.000 0.777 190 L CB -1.245 40.808 42.059 -0.011 0.000 0.910 190 L HN 0.321 nan 8.230 nan 0.000 0.440 191 A N 0.776 123.517 122.820 -0.132 0.000 1.850 191 A HA -0.119 4.201 4.320 0.000 0.000 0.212 191 A C 1.554 179.059 177.584 -0.133 0.000 1.208 191 A CA 0.610 52.586 52.037 -0.103 0.000 0.609 191 A CB -0.443 18.522 19.000 -0.058 0.000 0.860 191 A HN 0.525 nan 8.150 nan 0.000 0.448 192 E N 1.242 121.354 120.200 -0.146 0.000 2.860 192 E HA 0.256 4.606 4.350 0.000 0.000 0.318 192 E C -0.222 176.255 176.600 -0.205 0.000 1.481 192 E CA 0.401 56.720 56.400 -0.135 0.000 1.613 192 E CB -0.715 28.934 29.700 -0.085 0.000 1.279 192 E HN 0.428 nan 8.360 nan 0.000 0.489 193 S N 0.000 115.581 115.700 -0.199 0.000 2.498 193 S HA 0.000 4.470 4.470 0.000 0.000 0.327 193 S CA 0.000 58.080 58.200 -0.200 0.000 1.107 193 S CB 0.000 62.986 63.200 -0.357 0.000 0.593 193 S HN 0.000 nan 8.310 nan 0.000 0.517