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 3p72_1_A DATA FIRST_RESID 1 DATA SEQUENCE HPIcEVSKVA SHLEVNcDKR QLTALPPDLP KDTTILHLSE NLLYTFSLAT DATA SEQUENCE LMPYTRLTQL NLDRCELTKL QVDGTLPVLG TLDLSHNQLQ SLPLLGQTLP DATA SEQUENCE ALTVLDVSFN RLTSLPLGAL RGLGELQELY LKGNELKTLP PGLLTPTPKL DATA SEQUENCE EKLSLANNQL TELPAGLLNG LENLDTLLLQ ENSLYTIPKG FFGSHLLPFA DATA SEQUENCE FLHGNPWLcN cEILYFRRWL QDNAENVYVW KQGVDVKAMT SNVASVQcDN DATA SEQUENCE SDKFPVYKYP GKGcPLVPR 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.332 175.328 0.007 0.000 0.993 1 H CA 0.000 56.053 56.048 0.008 0.000 1.023 1 H CB 0.000 29.765 29.762 0.005 0.000 1.292 2 P HA 0.152 nan 4.420 nan 0.000 0.236 2 P C 0.539 177.863 177.300 0.040 0.000 1.177 2 P CA 0.850 63.880 63.100 -0.116 0.000 0.773 2 P CB 0.964 32.564 31.700 -0.167 0.000 0.878 3 I N -1.876 118.850 120.570 0.261 0.000 3.873 3 I HA 0.069 4.237 4.170 -0.003 0.000 0.284 3 I C 0.696 176.915 176.117 0.170 0.000 1.186 3 I CA 0.189 61.620 61.300 0.219 0.000 1.362 3 I CB 0.057 38.182 38.000 0.209 0.000 1.432 3 I HN -0.202 nan 8.210 nan 0.000 0.454 4 c N 2.048 120.759 118.600 0.185 0.000 2.466 4 c HA 0.240 4.808 4.570 -0.003 0.000 0.379 4 c C 0.699 174.807 174.090 0.031 0.000 1.251 4 c CA -0.583 55.737 56.329 -0.015 0.000 2.263 4 c CB 0.410 42.775 42.510 -0.242 0.000 2.511 4 c HN 0.303 nan 8.230 nan 0.000 0.573 5 E N 1.072 121.278 120.200 0.010 0.000 2.338 5 E HA 0.357 4.705 4.350 -0.003 0.000 0.272 5 E C -1.243 175.363 176.600 0.010 0.000 1.029 5 E CA 0.004 56.416 56.400 0.019 0.000 0.872 5 E CB 0.789 30.496 29.700 0.013 0.000 1.015 5 E HN 0.526 nan 8.360 nan 0.000 0.417 6 V N 3.639 123.566 119.914 0.022 0.000 2.407 6 V HA 0.225 4.343 4.120 -0.003 0.000 0.291 6 V C -0.262 175.843 176.094 0.019 0.000 1.018 6 V CA -0.601 61.706 62.300 0.012 0.000 0.842 6 V CB 1.522 33.360 31.823 0.025 0.000 0.996 6 V HN 0.584 nan 8.190 nan 0.000 0.426 7 S N 4.975 120.684 115.700 0.016 0.000 2.596 7 S HA 0.588 5.056 4.470 -0.003 0.000 0.318 7 S C -0.741 173.883 174.600 0.039 0.000 1.097 7 S CA -0.724 57.496 58.200 0.032 0.000 1.080 7 S CB 0.906 64.133 63.200 0.045 0.000 0.991 7 S HN 0.744 nan 8.310 nan 0.000 0.471 8 K N 3.528 123.955 120.400 0.045 0.000 2.213 8 K HA 0.597 4.915 4.320 -0.003 0.000 0.270 8 K C -1.087 175.559 176.600 0.076 0.000 1.002 8 K CA -0.623 55.696 56.287 0.054 0.000 0.868 8 K CB 1.539 34.063 32.500 0.040 0.000 1.093 8 K HN 0.453 nan 8.250 nan 0.000 0.454 9 V N 5.206 125.192 119.914 0.120 0.000 2.383 9 V HA 0.593 4.711 4.120 -0.003 0.000 0.264 9 V C 0.161 176.310 176.094 0.092 0.000 1.001 9 V CA 0.650 63.016 62.300 0.110 0.000 0.828 9 V CB -0.322 31.584 31.823 0.140 0.000 1.069 9 V HN 1.124 nan 8.190 nan 0.000 0.451 10 A N 4.842 127.696 122.820 0.057 0.000 5.022 10 A HA -0.303 4.015 4.320 -0.003 0.000 0.312 10 A C 1.998 179.618 177.584 0.060 0.000 1.965 10 A CA 2.409 54.473 52.037 0.045 0.000 0.712 10 A CB -2.373 16.643 19.000 0.026 0.000 1.305 10 A HN 2.136 nan 8.150 nan 0.000 0.364 11 S N -0.493 115.251 115.700 0.073 0.000 2.439 11 S HA 0.114 4.582 4.470 -0.003 0.000 0.224 11 S C 0.850 175.516 174.600 0.111 0.000 1.029 11 S CA 0.968 59.213 58.200 0.075 0.000 0.946 11 S CB -0.476 62.760 63.200 0.060 0.000 0.797 11 S HN 1.038 nan 8.310 nan 0.000 0.504 12 H N 0.880 119.954 119.070 0.007 0.000 3.034 12 H HA 0.232 4.786 4.556 -0.002 0.000 0.324 12 H C -1.208 174.122 175.328 0.003 0.000 1.015 12 H CA 0.205 56.255 56.048 0.004 0.000 1.429 12 H CB 0.304 30.069 29.762 0.004 0.000 1.429 12 H HN 0.222 nan 8.280 nan 0.000 0.585 13 L N 5.938 127.034 121.223 -0.212 0.000 2.377 13 L HA 0.200 4.538 4.340 -0.003 0.000 0.270 13 L C -0.532 176.191 176.870 -0.245 0.000 0.991 13 L CA -0.202 54.545 54.840 -0.155 0.000 0.851 13 L CB 1.558 43.570 42.059 -0.078 0.000 1.218 13 L HN 0.695 nan 8.230 nan 0.000 0.420 14 E N 3.667 123.759 120.200 -0.179 0.000 2.145 14 E HA 0.565 4.913 4.350 -0.003 0.000 0.270 14 E C -1.622 174.933 176.600 -0.075 0.000 0.906 14 E CA -0.608 55.693 56.400 -0.164 0.000 0.761 14 E CB 1.524 31.185 29.700 -0.065 0.000 1.116 14 E HN 0.391 nan 8.360 nan 0.000 0.408 15 V N 4.901 124.743 119.914 -0.119 0.000 2.398 15 V HA 0.249 4.367 4.120 -0.003 0.000 0.286 15 V C -0.304 175.784 176.094 -0.010 0.000 1.026 15 V CA -0.896 61.350 62.300 -0.088 0.000 0.868 15 V CB 1.411 33.133 31.823 -0.169 0.000 0.982 15 V HN 0.637 nan 8.190 nan 0.000 0.443 16 N N 3.638 122.357 118.700 0.031 0.000 2.546 16 N HA 0.257 4.995 4.740 -0.003 0.000 0.238 16 N C -0.186 175.319 175.510 -0.008 0.000 0.984 16 N CA -0.343 52.748 53.050 0.069 0.000 0.935 16 N CB 1.049 39.565 38.487 0.048 0.000 1.122 16 N HN 0.611 nan 8.380 nan 0.000 0.510 17 c N 1.921 120.510 118.600 -0.018 0.000 2.563 17 c HA 0.327 4.895 4.570 -0.003 0.000 0.307 17 c C -0.043 174.029 174.090 -0.030 0.000 1.371 17 c CA -0.665 55.636 56.329 -0.047 0.000 1.772 17 c CB -1.607 40.853 42.510 -0.084 0.000 2.283 17 c HN 0.590 nan 8.230 nan 0.000 0.570 18 D N 1.707 122.093 120.400 -0.023 0.000 2.389 18 D HA 0.079 4.717 4.640 -0.003 0.000 0.247 18 D C 0.587 176.865 176.300 -0.037 0.000 1.128 18 D CA 0.632 54.611 54.000 -0.036 0.000 0.884 18 D CB 0.414 41.177 40.800 -0.062 0.000 1.194 18 D HN 0.229 nan 8.370 nan 0.000 0.441 19 K N 1.466 121.844 120.400 -0.038 0.000 3.393 19 K HA -0.252 4.066 4.320 -0.003 0.000 0.272 19 K C -0.085 176.502 176.600 -0.022 0.000 1.004 19 K CA 0.409 56.677 56.287 -0.033 0.000 0.764 19 K CB -0.524 31.954 32.500 -0.037 0.000 1.373 19 K HN 0.422 nan 8.250 nan 0.000 0.458 20 R N 0.605 121.094 120.500 -0.019 0.000 2.600 20 R HA 0.105 4.442 4.340 -0.003 0.000 0.392 20 R C -0.201 176.096 176.300 -0.005 0.000 1.032 20 R CA -0.256 55.839 56.100 -0.008 0.000 1.139 20 R CB 0.644 30.941 30.300 -0.004 0.000 1.400 20 R HN 0.335 nan 8.270 nan 0.000 0.566 21 Q N -0.014 119.779 119.800 -0.012 0.000 2.481 21 Q HA -0.216 4.122 4.340 -0.003 0.000 0.272 21 Q C -0.686 175.306 176.000 -0.014 0.000 1.157 21 Q CA 0.939 56.736 55.803 -0.010 0.000 0.935 21 Q CB -2.140 26.598 28.738 0.000 0.000 1.338 21 Q HN 0.438 nan 8.270 nan 0.000 0.494 22 L N 0.398 121.608 121.223 -0.021 0.000 2.371 22 L HA 0.212 4.550 4.340 -0.003 0.000 0.272 22 L C 1.652 178.492 176.870 -0.050 0.000 1.124 22 L CA 0.788 55.617 54.840 -0.019 0.000 0.816 22 L CB 0.806 42.861 42.059 -0.007 0.000 1.129 22 L HN 0.246 nan 8.230 nan 0.000 0.448 23 T N -1.707 112.822 114.554 -0.042 0.000 3.091 23 T HA 0.608 4.956 4.350 -0.003 0.000 0.277 23 T C 0.060 174.735 174.700 -0.042 0.000 0.996 23 T CA 0.052 62.101 62.100 -0.085 0.000 0.897 23 T CB 0.559 69.391 68.868 -0.059 0.000 1.109 23 T HN 0.634 nan 8.240 nan 0.000 0.534 24 A N 0.902 123.723 122.820 0.002 0.000 2.608 24 A HA 0.679 4.996 4.320 -0.003 0.000 0.292 24 A C -1.376 176.244 177.584 0.061 0.000 1.066 24 A CA -1.033 51.017 52.037 0.022 0.000 0.676 24 A CB 0.694 19.694 19.000 -0.001 0.000 1.277 24 A HN 0.348 nan 8.150 nan 0.000 0.413 25 L N 1.888 123.159 121.223 0.081 0.000 2.513 25 L HA 0.418 4.756 4.340 -0.003 0.000 0.272 25 L C -2.121 174.787 176.870 0.064 0.000 1.187 25 L CA -0.615 54.290 54.840 0.109 0.000 0.895 25 L CB -0.190 41.935 42.059 0.108 0.000 1.147 25 L HN 0.460 nan 8.230 nan 0.000 0.483 26 P HA 0.202 nan 4.420 nan 0.000 0.271 26 P C -2.249 175.123 177.300 0.120 0.000 1.216 26 P CA -0.857 62.294 63.100 0.085 0.000 0.776 26 P CB 0.138 31.880 31.700 0.069 0.000 0.881 27 P HA 0.103 nan 4.420 nan 0.000 0.255 27 P C -0.122 177.291 177.300 0.189 0.000 1.248 27 P CA 0.828 64.014 63.100 0.143 0.000 0.807 27 P CB 0.414 32.167 31.700 0.087 0.000 1.150 28 D N -0.294 120.273 120.400 0.279 0.000 2.772 28 D HA 0.235 4.872 4.640 -0.003 0.000 0.272 28 D C 0.245 176.766 176.300 0.367 0.000 1.314 28 D CA -0.144 54.016 54.000 0.266 0.000 0.835 28 D CB 0.094 40.967 40.800 0.121 0.000 1.080 28 D HN 0.140 nan 8.370 nan 0.000 0.482 29 L N 0.969 122.364 121.223 0.286 0.000 2.418 29 L HA 0.332 4.670 4.340 -0.003 0.000 0.265 29 L C -1.831 175.179 176.870 0.233 0.000 1.143 29 L CA -1.693 53.227 54.840 0.133 0.000 0.809 29 L CB 0.180 42.150 42.059 -0.150 0.000 1.124 29 L HN -0.206 nan 8.230 nan 0.000 0.456 30 P HA -0.013 nan 4.420 nan 0.000 0.264 30 P C -0.110 177.341 177.300 0.252 0.000 1.183 30 P CA -0.065 63.124 63.100 0.149 0.000 0.763 30 P CB 0.377 32.120 31.700 0.073 0.000 0.807 31 K N 1.726 122.244 120.400 0.196 0.000 2.365 31 K HA -0.070 4.248 4.320 -0.003 0.000 0.199 31 K C 0.211 176.922 176.600 0.184 0.000 1.045 31 K CA 1.222 57.617 56.287 0.179 0.000 0.962 31 K CB -0.178 32.337 32.500 0.025 0.000 0.759 31 K HN 0.448 nan 8.250 nan 0.000 0.469 32 D N 0.343 120.819 120.400 0.127 0.000 2.340 32 D HA 0.003 4.641 4.640 -0.003 0.000 0.217 32 D C -0.372 175.952 176.300 0.041 0.000 1.081 32 D CA 0.144 54.189 54.000 0.075 0.000 0.842 32 D CB 0.142 40.968 40.800 0.044 0.000 0.934 32 D HN -0.073 nan 8.370 nan 0.000 0.511 33 T N 0.429 115.006 114.554 0.039 0.000 2.777 33 T HA -0.063 4.285 4.350 -0.003 0.000 0.273 33 T C 1.401 176.053 174.700 -0.080 0.000 1.016 33 T CA 0.715 62.775 62.100 -0.066 0.000 1.156 33 T CB 0.898 69.668 68.868 -0.163 0.000 1.019 33 T HN 0.099 nan 8.240 nan 0.000 0.503 34 T N 3.213 117.678 114.554 -0.150 0.000 2.983 34 T HA 0.249 4.596 4.350 -0.003 0.000 0.250 34 T C 0.805 175.386 174.700 -0.197 0.000 1.037 34 T CA 0.498 62.497 62.100 -0.168 0.000 1.142 34 T CB 0.209 68.891 68.868 -0.310 0.000 0.876 34 T HN 0.500 nan 8.240 nan 0.000 0.455 35 I N 1.516 121.921 120.570 -0.276 0.000 2.533 35 I HA 0.470 4.638 4.170 -0.003 0.000 0.290 35 I C -1.683 174.211 176.117 -0.372 0.000 1.056 35 I CA -1.128 59.982 61.300 -0.316 0.000 1.057 35 I CB 2.647 40.437 38.000 -0.351 0.000 1.240 35 I HN 0.017 nan 8.210 nan 0.000 0.423 36 L N 6.573 127.569 121.223 -0.379 0.000 2.349 36 L HA 0.491 4.829 4.340 -0.003 0.000 0.278 36 L C -0.898 175.745 176.870 -0.378 0.000 0.996 36 L CA -0.177 54.453 54.840 -0.350 0.000 0.825 36 L CB 0.872 42.765 42.059 -0.276 0.000 1.243 36 L HN 0.429 nan 8.230 nan 0.000 0.412 37 H N 7.144 126.140 119.070 -0.124 0.000 2.594 37 H HA 0.364 4.917 4.556 -0.004 0.000 0.304 37 H C -0.100 175.156 175.328 -0.121 0.000 1.068 37 H CA -0.216 55.767 56.048 -0.109 0.000 1.308 37 H CB 1.807 31.518 29.762 -0.086 0.000 1.409 37 H HN 0.645 nan 8.280 nan 0.000 0.460 38 L N 2.214 123.418 121.223 -0.031 0.000 3.202 38 L HA 0.132 4.470 4.340 -0.003 0.000 0.278 38 L C 0.350 177.177 176.870 -0.070 0.000 1.268 38 L CA -0.045 54.748 54.840 -0.078 0.000 1.034 38 L CB 0.450 42.415 42.059 -0.157 0.000 1.407 38 L HN 0.322 nan 8.230 nan 0.000 0.581 39 S N 0.684 116.361 115.700 -0.038 0.000 2.562 39 S HA 0.068 4.536 4.470 -0.003 0.000 0.281 39 S C 0.593 175.163 174.600 -0.050 0.000 1.333 39 S CA -0.248 57.926 58.200 -0.044 0.000 1.052 39 S CB 0.393 63.569 63.200 -0.040 0.000 0.884 39 S HN 0.457 nan 8.310 nan 0.000 0.506 40 E N 0.098 120.269 120.200 -0.048 0.000 2.389 40 E HA -0.251 4.097 4.350 -0.003 0.000 0.243 40 E C -0.147 176.428 176.600 -0.042 0.000 1.154 40 E CA 0.271 56.644 56.400 -0.044 0.000 0.723 40 E CB -1.635 28.036 29.700 -0.049 0.000 1.261 40 E HN 0.514 nan 8.360 nan 0.000 0.390 41 N N 0.119 118.788 118.700 -0.051 0.000 2.823 41 N HA 0.542 5.280 4.740 -0.003 0.000 0.324 41 N C 0.137 175.597 175.510 -0.083 0.000 1.336 41 N CA -0.495 52.520 53.050 -0.059 0.000 0.861 41 N CB 0.585 39.036 38.487 -0.060 0.000 1.157 41 N HN 0.002 nan 8.380 nan 0.000 0.585 42 L N 1.803 122.937 121.223 -0.149 0.000 2.445 42 L HA 0.419 4.757 4.340 -0.003 0.000 0.252 42 L C -0.667 175.873 176.870 -0.551 0.000 1.105 42 L CA -0.069 54.573 54.840 -0.330 0.000 0.943 42 L CB 0.397 42.271 42.059 -0.308 0.000 1.277 42 L HN 0.171 nan 8.230 nan 0.000 0.465 43 L N 1.718 122.738 121.223 -0.339 0.000 2.603 43 L HA 0.268 4.606 4.340 -0.003 0.000 0.242 43 L C 0.665 177.479 176.870 -0.093 0.000 1.169 43 L CA -0.362 54.366 54.840 -0.186 0.000 1.029 43 L CB -0.038 42.035 42.059 0.022 0.000 1.361 43 L HN 0.487 nan 8.230 nan 0.000 0.439 44 Y N -0.261 120.091 120.300 0.086 0.000 2.145 44 Y HA -0.111 4.437 4.550 -0.004 0.000 0.286 44 Y C 1.370 177.317 175.900 0.079 0.000 1.145 44 Y CA 0.609 58.749 58.100 0.067 0.000 1.148 44 Y CB 0.026 38.514 38.460 0.047 0.000 0.981 44 Y HN 0.286 nan 8.280 nan 0.000 0.507 45 T N 0.710 115.400 114.554 0.226 0.000 2.856 45 T HA 0.436 4.784 4.350 -0.003 0.000 0.283 45 T C -1.610 173.198 174.700 0.180 0.000 1.008 45 T CA -0.451 61.749 62.100 0.166 0.000 0.997 45 T CB 1.273 70.210 68.868 0.115 0.000 0.992 45 T HN -0.001 nan 8.240 nan 0.000 0.454 46 F N 1.850 121.814 119.950 0.024 0.000 2.569 46 F HA 0.583 5.115 4.527 0.008 0.000 0.312 46 F C -0.264 175.544 175.800 0.014 0.000 1.109 46 F CA -0.657 57.348 58.000 0.008 0.000 0.919 46 F CB 1.818 40.816 39.000 -0.004 0.000 1.211 46 F HN 0.458 nan 8.300 nan 0.000 0.446 47 S N 6.364 121.748 115.700 -0.526 0.000 2.429 47 S HA 0.382 4.850 4.470 -0.003 0.000 0.302 47 S C 0.911 175.389 174.600 -0.202 0.000 1.115 47 S CA -0.691 57.355 58.200 -0.257 0.000 1.095 47 S CB 0.684 63.745 63.200 -0.232 0.000 0.987 47 S HN 0.841 nan 8.310 nan 0.000 0.474 48 L N 4.380 125.639 121.223 0.061 0.000 2.201 48 L HA -0.042 4.296 4.340 -0.003 0.000 0.212 48 L C 2.787 179.702 176.870 0.074 0.000 1.105 48 L CA 1.292 56.225 54.840 0.155 0.000 0.775 48 L CB -0.709 41.435 42.059 0.142 0.000 0.913 48 L HN 0.847 nan 8.230 nan 0.000 0.440 49 A N 0.363 123.188 122.820 0.010 0.000 1.940 49 A HA -0.251 4.067 4.320 -0.003 0.000 0.219 49 A C 2.412 179.988 177.584 -0.012 0.000 1.176 49 A CA 2.231 54.266 52.037 -0.003 0.000 0.631 49 A CB -0.954 18.034 19.000 -0.022 0.000 0.814 49 A HN 0.531 nan 8.150 nan 0.000 0.446 50 T N -1.742 112.775 114.554 -0.062 0.000 2.897 50 T HA -0.041 4.307 4.350 -0.003 0.000 0.271 50 T C 1.390 176.140 174.700 0.084 0.000 1.084 50 T CA 1.506 63.577 62.100 -0.049 0.000 1.123 50 T CB -0.502 68.260 68.868 -0.177 0.000 0.865 50 T HN 0.339 nan 8.240 nan 0.000 0.496 51 L N -0.459 120.852 121.223 0.146 0.000 2.592 51 L HA 0.357 4.695 4.340 -0.003 0.000 0.227 51 L C 2.516 179.524 176.870 0.229 0.000 1.127 51 L CA -0.075 54.947 54.840 0.304 0.000 0.884 51 L CB -0.479 41.744 42.059 0.274 0.000 1.065 51 L HN 0.242 nan 8.230 nan 0.000 0.457 52 M N 0.284 119.932 119.600 0.080 0.000 2.149 52 M HA -0.152 4.326 4.480 -0.003 0.000 0.261 52 M C -0.323 175.927 176.300 -0.082 0.000 1.064 52 M CA 2.056 57.364 55.300 0.013 0.000 1.102 52 M CB -1.285 31.309 32.600 -0.009 0.000 1.369 52 M HN 0.083 nan 8.290 nan 0.000 0.408 53 P HA -0.159 nan 4.420 nan 0.000 0.222 53 P C -0.493 176.453 177.300 -0.589 0.000 1.142 53 P CA 1.194 64.012 63.100 -0.470 0.000 0.788 53 P CB -0.219 31.075 31.700 -0.677 0.000 0.767 54 Y N -1.213 119.088 120.300 0.002 0.000 2.802 54 Y HA 0.190 4.736 4.550 -0.007 0.000 0.330 54 Y C 1.795 177.692 175.900 -0.006 0.000 1.193 54 Y CA -0.285 57.813 58.100 -0.004 0.000 1.427 54 Y CB -0.494 37.962 38.460 -0.007 0.000 1.357 54 Y HN -0.243 nan 8.280 nan 0.000 0.501 55 T N 0.515 115.107 114.554 0.063 0.000 2.822 55 T HA -0.190 4.158 4.350 -0.003 0.000 0.270 55 T C 1.854 176.583 174.700 0.047 0.000 1.064 55 T CA 1.684 63.807 62.100 0.039 0.000 1.131 55 T CB -0.092 68.781 68.868 0.009 0.000 0.858 55 T HN 0.540 nan 8.240 nan 0.000 0.483 56 R N -0.149 120.388 120.500 0.061 0.000 2.362 56 R HA 0.263 4.601 4.340 -0.003 0.000 0.227 56 R C -0.186 176.130 176.300 0.026 0.000 0.905 56 R CA -0.321 55.802 56.100 0.038 0.000 1.067 56 R CB 0.129 30.448 30.300 0.031 0.000 1.078 56 R HN 0.206 nan 8.270 nan 0.000 0.516 57 L N 1.606 122.857 121.223 0.046 0.000 2.433 57 L HA 0.029 4.367 4.340 -0.003 0.000 0.275 57 L C 1.132 178.001 176.870 -0.001 0.000 1.128 57 L CA 0.951 55.796 54.840 0.008 0.000 0.875 57 L CB 1.195 43.272 42.059 0.031 0.000 1.171 57 L HN 0.084 nan 8.230 nan 0.000 0.463 58 T N 0.832 115.371 114.554 -0.026 0.000 2.971 58 T HA 0.287 4.635 4.350 -0.003 0.000 0.252 58 T C 0.462 175.147 174.700 -0.026 0.000 1.022 58 T CA -0.029 62.063 62.100 -0.014 0.000 0.980 58 T CB 0.097 68.966 68.868 0.000 0.000 1.044 58 T HN 0.616 nan 8.240 nan 0.000 0.501 59 Q N 0.554 120.316 119.800 -0.063 0.000 2.284 59 Q HA 0.663 5.001 4.340 -0.003 0.000 0.269 59 Q C -2.313 173.612 176.000 -0.124 0.000 1.026 59 Q CA -0.915 54.843 55.803 -0.076 0.000 0.831 59 Q CB 2.919 31.610 28.738 -0.078 0.000 1.322 59 Q HN 0.249 nan 8.270 nan 0.000 0.419 60 L N 2.745 123.906 121.223 -0.104 0.000 2.406 60 L HA 0.516 4.854 4.340 -0.003 0.000 0.272 60 L C -1.741 175.061 176.870 -0.114 0.000 0.980 60 L CA -0.261 54.499 54.840 -0.133 0.000 0.831 60 L CB 1.753 43.745 42.059 -0.112 0.000 1.253 60 L HN 0.543 nan 8.230 nan 0.000 0.406 61 N N 6.763 125.394 118.700 -0.115 0.000 2.446 61 N HA 0.404 5.142 4.740 -0.003 0.000 0.265 61 N C -0.404 175.040 175.510 -0.111 0.000 0.975 61 N CA -0.309 52.704 53.050 -0.062 0.000 0.928 61 N CB 2.245 40.757 38.487 0.041 0.000 1.160 61 N HN 0.661 nan 8.380 nan 0.000 0.495 62 L N 0.981 122.126 121.223 -0.131 0.000 3.110 62 L HA 0.123 4.461 4.340 -0.003 0.000 0.266 62 L C 0.328 177.149 176.870 -0.083 0.000 1.257 62 L CA -0.519 54.214 54.840 -0.179 0.000 1.038 62 L CB -0.095 41.790 42.059 -0.289 0.000 1.395 62 L HN 0.467 nan 8.230 nan 0.000 0.566 63 D N 0.799 121.180 120.400 -0.031 0.000 2.399 63 D HA 0.016 4.654 4.640 -0.003 0.000 0.241 63 D C 0.245 176.553 176.300 0.014 0.000 1.133 63 D CA -0.389 53.626 54.000 0.025 0.000 0.890 63 D CB 0.664 41.504 40.800 0.065 0.000 1.201 63 D HN 0.095 nan 8.370 nan 0.000 0.432 64 R N 0.433 120.967 120.500 0.056 0.000 3.422 64 R HA -0.156 4.182 4.340 -0.003 0.000 0.267 64 R C -0.098 176.205 176.300 0.005 0.000 1.074 64 R CA 0.355 56.471 56.100 0.028 0.000 0.718 64 R CB -2.547 27.732 30.300 -0.035 0.000 1.157 64 R HN 0.508 nan 8.270 nan 0.000 0.440 65 C N 0.565 119.871 119.300 0.010 0.000 2.881 65 C HA 0.118 4.576 4.460 -0.003 0.000 0.290 65 C C 0.793 175.801 174.990 0.029 0.000 1.362 65 C CA -0.352 58.658 59.018 -0.013 0.000 1.757 65 C CB -0.223 27.485 27.740 -0.053 0.000 2.265 65 C HN 0.571 nan 8.230 nan 0.000 0.600 66 E N -0.045 120.206 120.200 0.085 0.000 2.494 66 E HA -0.251 4.097 4.350 -0.003 0.000 0.249 66 E C -0.126 176.594 176.600 0.199 0.000 1.184 66 E CA 0.390 56.889 56.400 0.165 0.000 0.727 66 E CB -1.250 28.621 29.700 0.285 0.000 1.281 66 E HN 0.631 nan 8.360 nan 0.000 0.405 67 L N -0.135 121.161 121.223 0.121 0.000 2.416 67 L HA 0.134 4.472 4.340 -0.003 0.000 0.272 67 L C 1.170 178.112 176.870 0.119 0.000 1.161 67 L CA 1.105 56.019 54.840 0.122 0.000 0.845 67 L CB 1.107 43.206 42.059 0.067 0.000 1.119 67 L HN 0.009 nan 8.230 nan 0.000 0.464 68 T N 2.444 117.077 114.554 0.132 0.000 3.010 68 T HA 0.202 4.550 4.350 -0.003 0.000 0.252 68 T C -0.144 174.606 174.700 0.084 0.000 0.963 68 T CA -0.012 62.146 62.100 0.097 0.000 0.952 68 T CB 0.218 69.142 68.868 0.094 0.000 1.182 68 T HN 0.505 nan 8.240 nan 0.000 0.495 69 K N 1.299 121.761 120.400 0.103 0.000 2.482 69 K HA 0.605 4.923 4.320 -0.003 0.000 0.251 69 K C -2.100 174.565 176.600 0.109 0.000 0.936 69 K CA -0.808 55.532 56.287 0.087 0.000 0.791 69 K CB 1.656 34.200 32.500 0.074 0.000 1.213 69 K HN -0.036 nan 8.250 nan 0.000 0.428 70 L N 4.571 125.851 121.223 0.096 0.000 2.295 70 L HA 0.347 4.684 4.340 -0.003 0.000 0.281 70 L C -0.964 175.963 176.870 0.094 0.000 1.018 70 L CA 0.051 54.965 54.840 0.123 0.000 0.841 70 L CB 1.353 43.476 42.059 0.106 0.000 1.218 70 L HN 0.643 nan 8.230 nan 0.000 0.424 71 Q N 3.401 123.254 119.800 0.089 0.000 2.313 71 Q HA 0.217 4.555 4.340 -0.003 0.000 0.266 71 Q C 0.736 176.768 176.000 0.054 0.000 0.989 71 Q CA -0.061 55.773 55.803 0.051 0.000 0.890 71 Q CB 1.525 30.276 28.738 0.022 0.000 1.200 71 Q HN 0.671 nan 8.270 nan 0.000 0.396 72 V N -1.365 118.573 119.914 0.040 0.000 3.249 72 V HA 0.081 4.199 4.120 -0.003 0.000 0.338 72 V C -0.121 175.989 176.094 0.027 0.000 1.363 72 V CA -0.608 61.716 62.300 0.039 0.000 1.205 72 V CB -0.472 31.371 31.823 0.035 0.000 1.164 72 V HN 0.560 nan 8.190 nan 0.000 0.458 73 D N 2.013 122.424 120.400 0.018 0.000 2.443 73 D HA 0.364 5.002 4.640 -0.003 0.000 0.234 73 D C 1.108 177.416 176.300 0.013 0.000 1.172 73 D CA 1.598 55.603 54.000 0.009 0.000 0.878 73 D CB 0.584 41.383 40.800 -0.002 0.000 1.204 73 D HN 0.799 nan 8.370 nan 0.000 0.453 74 G N 0.136 108.941 108.800 0.008 0.000 2.569 74 G HA2 -0.079 3.879 3.960 -0.003 0.000 0.259 74 G HA3 -0.079 3.879 3.960 -0.003 0.000 0.259 74 G C -0.250 174.660 174.900 0.016 0.000 1.263 74 G CA 0.279 45.385 45.100 0.009 0.000 0.928 74 G HN 1.019 nan 8.290 nan 0.000 0.572 75 T N -0.784 113.781 114.554 0.018 0.000 3.291 75 T HA 0.539 4.887 4.350 -0.003 0.000 0.344 75 T C -1.103 173.612 174.700 0.026 0.000 1.293 75 T CA -0.286 61.826 62.100 0.021 0.000 1.108 75 T CB 0.668 69.544 68.868 0.013 0.000 1.231 75 T HN 1.140 nan 8.240 nan 0.000 0.474 76 L N 6.951 128.193 121.223 0.032 0.000 2.366 76 L HA 0.408 4.745 4.340 -0.003 0.000 0.266 76 L C -1.919 174.968 176.870 0.029 0.000 1.010 76 L CA -2.045 52.817 54.840 0.037 0.000 0.879 76 L CB 1.974 44.064 42.059 0.052 0.000 1.228 76 L HN 0.456 nan 8.230 nan 0.000 0.439 77 P HA 0.033 nan 4.420 nan 0.000 0.245 77 P C 1.055 178.366 177.300 0.018 0.000 1.206 77 P CA 0.363 63.474 63.100 0.018 0.000 0.781 77 P CB 0.686 32.395 31.700 0.014 0.000 0.994 78 V N -1.226 118.702 119.914 0.022 0.000 3.432 78 V HA 0.156 4.274 4.120 -0.003 0.000 0.298 78 V C 0.653 176.758 176.094 0.019 0.000 1.464 78 V CA -0.384 61.928 62.300 0.020 0.000 1.046 78 V CB 0.063 31.898 31.823 0.021 0.000 0.887 78 V HN -0.018 nan 8.190 nan 0.000 0.441 79 L N 1.363 122.599 121.223 0.021 0.000 2.500 79 L HA 0.396 4.734 4.340 -0.003 0.000 0.272 79 L C 1.387 178.266 176.870 0.014 0.000 1.149 79 L CA 1.124 55.973 54.840 0.016 0.000 0.897 79 L CB 0.989 43.060 42.059 0.020 0.000 1.178 79 L HN 0.127 nan 8.230 nan 0.000 0.473 80 G N 2.696 111.503 108.800 0.012 0.000 2.656 80 G HA2 0.054 4.012 3.960 -0.003 0.000 0.211 80 G HA3 0.054 4.012 3.960 -0.003 0.000 0.211 80 G C 0.265 175.177 174.900 0.020 0.000 1.137 80 G CA 0.245 45.355 45.100 0.017 0.000 0.802 80 G HN 0.536 nan 8.290 nan 0.000 0.527 81 T N 0.627 115.189 114.554 0.013 0.000 2.840 81 T HA 0.539 4.886 4.350 -0.003 0.000 0.287 81 T C -1.706 172.995 174.700 0.002 0.000 0.991 81 T CA -0.312 61.798 62.100 0.016 0.000 0.964 81 T CB 2.284 71.162 68.868 0.016 0.000 0.954 81 T HN 0.078 nan 8.240 nan 0.000 0.438 82 L N 3.640 124.869 121.223 0.011 0.000 2.404 82 L HA 0.639 4.977 4.340 -0.003 0.000 0.272 82 L C -1.444 175.430 176.870 0.006 0.000 0.980 82 L CA -0.456 54.383 54.840 -0.003 0.000 0.836 82 L CB 1.629 43.689 42.059 0.001 0.000 1.238 82 L HN 0.464 nan 8.230 nan 0.000 0.408 83 D N 4.975 125.369 120.400 -0.010 0.000 2.414 83 D HA 0.341 4.979 4.640 -0.003 0.000 0.232 83 D C -0.046 176.249 176.300 -0.008 0.000 1.070 83 D CA -0.111 53.890 54.000 0.002 0.000 0.839 83 D CB 1.105 41.908 40.800 0.006 0.000 1.079 83 D HN 0.661 nan 8.370 nan 0.000 0.521 84 L N 2.568 123.795 121.223 0.007 0.000 2.910 84 L HA 0.149 4.487 4.340 -0.003 0.000 0.252 84 L C 1.052 177.941 176.870 0.032 0.000 1.195 84 L CA -0.385 54.458 54.840 0.006 0.000 1.003 84 L CB 0.073 42.135 42.059 0.004 0.000 1.328 84 L HN 0.282 nan 8.230 nan 0.000 0.540 85 S N -1.009 114.722 115.700 0.052 0.000 2.580 85 S HA 0.004 4.472 4.470 -0.003 0.000 0.266 85 S C 0.714 175.404 174.600 0.149 0.000 1.354 85 S CA -0.129 58.108 58.200 0.062 0.000 1.008 85 S CB 0.055 63.304 63.200 0.083 0.000 0.898 85 S HN 0.496 nan 8.310 nan 0.000 0.555 86 H N 0.381 119.538 119.070 0.145 0.000 2.604 86 H HA -0.123 4.430 4.556 -0.004 0.000 0.321 86 H C -0.078 175.286 175.328 0.060 0.000 1.132 86 H CA 0.875 56.983 56.048 0.099 0.000 1.129 86 H CB -2.064 27.708 29.762 0.017 0.000 1.526 86 H HN 0.597 nan 8.280 nan 0.000 0.415 87 N N 0.248 119.028 118.700 0.133 0.000 3.184 87 N HA 0.206 4.943 4.740 -0.003 0.000 0.353 87 N C 0.944 176.505 175.510 0.084 0.000 1.441 87 N CA -0.525 52.584 53.050 0.098 0.000 0.723 87 N CB 0.656 39.187 38.487 0.072 0.000 1.547 87 N HN 0.150 nan 8.380 nan 0.000 0.624 88 Q N 0.715 120.559 119.800 0.074 0.000 2.165 88 Q HA 0.397 4.735 4.340 -0.003 0.000 0.245 88 Q C -0.506 175.523 176.000 0.049 0.000 0.841 88 Q CA -0.189 55.652 55.803 0.062 0.000 1.078 88 Q CB 0.100 28.879 28.738 0.068 0.000 1.169 88 Q HN 0.403 nan 8.270 nan 0.000 0.475 89 L N 1.107 122.355 121.223 0.042 0.000 2.367 89 L HA 0.111 4.449 4.340 -0.003 0.000 0.275 89 L C 1.462 178.344 176.870 0.020 0.000 1.129 89 L CA 0.299 55.159 54.840 0.033 0.000 0.839 89 L CB 0.727 42.802 42.059 0.027 0.000 1.133 89 L HN 0.126 nan 8.230 nan 0.000 0.453 90 Q N 1.063 120.874 119.800 0.018 0.000 2.378 90 Q HA 0.084 4.422 4.340 -0.003 0.000 0.216 90 Q C 0.261 176.263 176.000 0.003 0.000 0.892 90 Q CA 0.091 55.900 55.803 0.009 0.000 0.931 90 Q CB 1.022 29.766 28.738 0.010 0.000 1.086 90 Q HN 0.717 nan 8.270 nan 0.000 0.528 91 S N -0.464 115.239 115.700 0.006 0.000 2.588 91 S HA 0.425 4.893 4.470 -0.003 0.000 0.275 91 S C -1.257 173.345 174.600 0.003 0.000 1.130 91 S CA -0.879 57.322 58.200 0.001 0.000 0.855 91 S CB 1.401 64.601 63.200 0.000 0.000 1.116 91 S HN 0.145 nan 8.310 nan 0.000 0.472 92 L N 3.277 124.499 121.223 -0.003 0.000 2.410 92 L HA 0.486 4.824 4.340 -0.003 0.000 0.273 92 L C -2.324 174.549 176.870 0.006 0.000 1.144 92 L CA -1.095 53.744 54.840 -0.002 0.000 0.863 92 L CB 0.036 42.089 42.059 -0.011 0.000 1.140 92 L HN 0.523 nan 8.230 nan 0.000 0.463 93 P HA 0.034 nan 4.420 nan 0.000 0.264 93 P C -1.123 176.185 177.300 0.013 0.000 1.193 93 P CA -0.128 62.984 63.100 0.019 0.000 0.763 93 P CB 0.361 32.077 31.700 0.028 0.000 0.810 94 L N 4.577 125.808 121.223 0.013 0.000 2.268 94 L HA 0.198 4.536 4.340 -0.003 0.000 0.289 94 L C 0.921 177.798 176.870 0.012 0.000 1.064 94 L CA 0.540 55.385 54.840 0.008 0.000 0.824 94 L CB 0.029 42.092 42.059 0.006 0.000 1.202 94 L HN 0.408 nan 8.230 nan 0.000 0.433 95 L N 1.987 123.216 121.223 0.011 0.000 2.766 95 L HA 0.255 4.593 4.340 -0.003 0.000 0.242 95 L C 2.008 178.886 176.870 0.012 0.000 1.136 95 L CA 0.208 55.057 54.840 0.015 0.000 0.933 95 L CB 0.172 42.242 42.059 0.017 0.000 1.241 95 L HN 0.771 nan 8.230 nan 0.000 0.522 96 G N -0.343 108.461 108.800 0.007 0.000 2.471 96 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.219 96 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.219 96 G C 1.293 176.197 174.900 0.006 0.000 1.125 96 G CA 0.219 45.322 45.100 0.005 0.000 0.775 96 G HN 0.292 nan 8.290 nan 0.000 0.548 97 Q N 0.113 119.918 119.800 0.008 0.000 2.322 97 Q HA 0.107 4.445 4.340 -0.003 0.000 0.203 97 Q C 1.154 177.161 176.000 0.012 0.000 0.923 97 Q CA 0.645 56.453 55.803 0.008 0.000 0.949 97 Q CB 0.473 29.215 28.738 0.008 0.000 1.039 97 Q HN 0.430 nan 8.270 nan 0.000 0.496 98 T N -0.972 113.591 114.554 0.015 0.000 3.336 98 T HA 0.225 4.573 4.350 -0.003 0.000 0.273 98 T C 0.449 175.162 174.700 0.023 0.000 0.932 98 T CA -0.163 61.949 62.100 0.021 0.000 0.995 98 T CB 0.524 69.408 68.868 0.027 0.000 1.213 98 T HN 0.045 nan 8.240 nan 0.000 0.502 99 L N 3.505 124.740 121.223 0.020 0.000 2.599 99 L HA 0.356 4.694 4.340 -0.003 0.000 0.241 99 L C -1.885 174.993 176.870 0.015 0.000 1.207 99 L CA -1.751 53.101 54.840 0.020 0.000 0.987 99 L CB 1.064 43.136 42.059 0.022 0.000 1.318 99 L HN 0.033 nan 8.230 nan 0.000 0.458 100 P HA -0.110 nan 4.420 nan 0.000 0.223 100 P C 1.137 178.443 177.300 0.009 0.000 1.151 100 P CA 0.769 63.875 63.100 0.010 0.000 0.787 100 P CB 0.504 32.209 31.700 0.009 0.000 0.788 101 A N -0.880 121.947 122.820 0.012 0.000 2.275 101 A HA 0.163 4.481 4.320 -0.003 0.000 0.212 101 A C 0.847 178.439 177.584 0.013 0.000 1.201 101 A CA -0.330 51.715 52.037 0.012 0.000 0.843 101 A CB -0.995 18.013 19.000 0.014 0.000 0.873 101 A HN 0.138 nan 8.150 nan 0.000 0.492 102 L N 1.333 122.564 121.223 0.013 0.000 2.540 102 L HA 0.101 4.439 4.340 -0.003 0.000 0.276 102 L C 1.629 178.508 176.870 0.015 0.000 1.212 102 L CA 1.586 56.435 54.840 0.015 0.000 0.893 102 L CB 0.796 42.864 42.059 0.015 0.000 1.138 102 L HN 0.410 nan 8.230 nan 0.000 0.491 103 T N 0.679 115.245 114.554 0.021 0.000 2.969 103 T HA 0.278 4.626 4.350 -0.003 0.000 0.250 103 T C 0.235 174.956 174.700 0.034 0.000 1.021 103 T CA 0.001 62.114 62.100 0.022 0.000 1.003 103 T CB 0.214 69.097 68.868 0.025 0.000 1.040 103 T HN 0.210 nan 8.240 nan 0.000 0.492 104 V N 2.198 122.141 119.914 0.048 0.000 2.569 104 V HA 0.696 4.814 4.120 -0.003 0.000 0.301 104 V C -1.539 174.603 176.094 0.081 0.000 1.044 104 V CA -0.977 61.375 62.300 0.087 0.000 0.874 104 V CB 1.840 33.730 31.823 0.113 0.000 1.002 104 V HN 0.418 nan 8.190 nan 0.000 0.424 105 L N 4.268 125.548 121.223 0.096 0.000 2.372 105 L HA 0.743 5.081 4.340 -0.003 0.000 0.274 105 L C -1.039 175.920 176.870 0.149 0.000 0.988 105 L CA 0.056 54.945 54.840 0.081 0.000 0.833 105 L CB 1.714 43.793 42.059 0.034 0.000 1.236 105 L HN 0.661 nan 8.230 nan 0.000 0.410 106 D N 3.783 124.260 120.400 0.128 0.000 2.381 106 D HA 0.411 5.049 4.640 -0.003 0.000 0.235 106 D C -0.466 175.867 176.300 0.055 0.000 1.068 106 D CA -0.117 53.966 54.000 0.139 0.000 0.832 106 D CB 1.772 42.606 40.800 0.057 0.000 1.101 106 D HN 0.338 nan 8.370 nan 0.000 0.515 107 V N 2.374 122.306 119.914 0.031 0.000 2.991 107 V HA 0.159 4.277 4.120 -0.003 0.000 0.355 107 V C 0.660 176.711 176.094 -0.070 0.000 1.384 107 V CA -0.470 61.822 62.300 -0.013 0.000 1.171 107 V CB 0.084 31.898 31.823 -0.016 0.000 1.190 107 V HN 0.416 nan 8.190 nan 0.000 0.540 108 S N 1.067 116.706 115.700 -0.102 0.000 2.563 108 S HA 0.351 4.818 4.470 -0.003 0.000 0.284 108 S C 0.364 174.813 174.600 -0.252 0.000 1.331 108 S CA -0.027 57.995 58.200 -0.297 0.000 1.047 108 S CB -0.154 62.881 63.200 -0.276 0.000 0.859 108 S HN 0.522 nan 8.310 nan 0.000 0.514 109 F N 0.254 120.068 119.950 -0.227 0.000 3.074 109 F HA -0.245 4.280 4.527 -0.004 0.000 0.287 109 F C 0.756 176.470 175.800 -0.144 0.000 0.932 109 F CA 0.137 57.994 58.000 -0.239 0.000 0.995 109 F CB -2.173 36.518 39.000 -0.515 0.000 0.966 109 F HN 0.551 nan 8.300 nan 0.000 0.721 110 N N 0.183 118.884 118.700 0.002 0.000 2.786 110 N HA 0.501 5.239 4.740 -0.003 0.000 0.315 110 N C 0.571 176.092 175.510 0.018 0.000 1.359 110 N CA -0.747 52.316 53.050 0.022 0.000 0.846 110 N CB 0.626 39.114 38.487 0.003 0.000 1.117 110 N HN 0.196 nan 8.380 nan 0.000 0.541 111 R N 0.530 121.036 120.500 0.011 0.000 2.816 111 R HA 0.402 4.740 4.340 -0.003 0.000 0.382 111 R C -0.684 175.611 176.300 -0.008 0.000 1.140 111 R CA -0.209 55.895 56.100 0.007 0.000 1.050 111 R CB -0.028 30.283 30.300 0.017 0.000 1.396 111 R HN 0.301 nan 8.270 nan 0.000 0.583 112 L N 0.528 121.736 121.223 -0.025 0.000 2.331 112 L HA 0.225 4.563 4.340 -0.003 0.000 0.278 112 L C 1.347 178.196 176.870 -0.033 0.000 1.106 112 L CA -0.005 54.817 54.840 -0.029 0.000 0.824 112 L CB 1.430 43.464 42.059 -0.041 0.000 1.142 112 L HN 0.294 nan 8.230 nan 0.000 0.443 113 T N -3.097 111.441 114.554 -0.027 0.000 2.975 113 T HA 0.197 4.545 4.350 -0.003 0.000 0.257 113 T C 0.426 175.108 174.700 -0.030 0.000 1.003 113 T CA 0.217 62.300 62.100 -0.027 0.000 0.932 113 T CB 0.339 69.196 68.868 -0.019 0.000 1.087 113 T HN 0.610 nan 8.240 nan 0.000 0.512 114 S N 0.471 116.153 115.700 -0.029 0.000 2.587 114 S HA 0.684 5.152 4.470 -0.003 0.000 0.269 114 S C -1.719 172.863 174.600 -0.030 0.000 1.154 114 S CA -1.211 56.971 58.200 -0.030 0.000 0.824 114 S CB 1.049 64.234 63.200 -0.025 0.000 1.118 114 S HN 0.278 nan 8.310 nan 0.000 0.462 115 L N 1.849 123.053 121.223 -0.031 0.000 2.329 115 L HA 0.657 4.995 4.340 -0.003 0.000 0.279 115 L C -2.244 174.612 176.870 -0.023 0.000 1.014 115 L CA -2.149 52.674 54.840 -0.028 0.000 0.814 115 L CB 1.837 43.876 42.059 -0.033 0.000 1.257 115 L HN 0.568 nan 8.230 nan 0.000 0.424 116 P HA 0.206 nan 4.420 nan 0.000 0.277 116 P C -0.417 176.873 177.300 -0.016 0.000 1.240 116 P CA -0.585 62.506 63.100 -0.016 0.000 0.798 116 P CB 1.111 32.804 31.700 -0.011 0.000 0.979 117 L N 1.068 122.282 121.223 -0.015 0.000 2.573 117 L HA 0.026 4.364 4.340 -0.003 0.000 0.290 117 L C 1.863 178.725 176.870 -0.014 0.000 1.247 117 L CA 1.254 56.085 54.840 -0.015 0.000 0.876 117 L CB -0.931 41.120 42.059 -0.013 0.000 1.123 117 L HN 0.869 nan 8.230 nan 0.000 0.505 118 G N 2.025 110.816 108.800 -0.015 0.000 2.212 118 G HA2 -0.380 3.578 3.960 -0.003 0.000 0.267 118 G HA3 -0.380 3.578 3.960 -0.003 0.000 0.267 118 G C 1.152 176.044 174.900 -0.013 0.000 1.002 118 G CA 0.807 45.899 45.100 -0.013 0.000 0.729 118 G HN 1.019 nan 8.290 nan 0.000 0.517 119 A N -0.556 122.255 122.820 -0.015 0.000 1.958 119 A HA 0.051 4.369 4.320 -0.003 0.000 0.221 119 A C 2.131 179.707 177.584 -0.013 0.000 1.178 119 A CA 1.876 53.905 52.037 -0.014 0.000 0.642 119 A CB -0.223 18.766 19.000 -0.019 0.000 0.816 119 A HN 1.054 nan 8.150 nan 0.000 0.453 120 L N -1.275 119.938 121.223 -0.016 0.000 2.818 120 L HA 0.201 4.539 4.340 -0.003 0.000 0.243 120 L C 0.498 177.360 176.870 -0.013 0.000 1.185 120 L CA -0.505 54.325 54.840 -0.016 0.000 0.988 120 L CB -0.024 42.021 42.059 -0.023 0.000 1.292 120 L HN 0.173 nan 8.230 nan 0.000 0.519 121 R N 0.864 121.357 120.500 -0.011 0.000 2.489 121 R HA 0.276 4.614 4.340 -0.003 0.000 0.287 121 R C 1.221 177.517 176.300 -0.006 0.000 1.053 121 R CA 0.928 57.023 56.100 -0.009 0.000 1.036 121 R CB 0.455 30.750 30.300 -0.008 0.000 0.966 121 R HN 0.340 nan 8.270 nan 0.000 0.432 122 G N 2.470 111.266 108.800 -0.006 0.000 2.176 122 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.253 122 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.253 122 G C 0.319 175.218 174.900 -0.002 0.000 0.979 122 G CA -0.320 44.779 45.100 -0.003 0.000 0.641 122 G HN 0.535 nan 8.290 nan 0.000 0.530 123 L N 2.164 123.384 121.223 -0.004 0.000 2.727 123 L HA 0.391 4.729 4.340 -0.003 0.000 0.237 123 L C 2.141 179.007 176.870 -0.007 0.000 1.370 123 L CA 0.268 55.106 54.840 -0.004 0.000 1.248 123 L CB -0.171 41.885 42.059 -0.006 0.000 1.556 123 L HN 0.230 nan 8.230 nan 0.000 0.420 124 G N -0.425 108.372 108.800 -0.005 0.000 2.509 124 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.218 124 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.218 124 G C 1.257 176.153 174.900 -0.006 0.000 1.124 124 G CA 0.198 45.294 45.100 -0.007 0.000 0.776 124 G HN 0.374 nan 8.290 nan 0.000 0.547 125 E N -0.397 119.801 120.200 -0.003 0.000 2.479 125 E HA 0.125 4.473 4.350 -0.003 0.000 0.193 125 E C 0.525 177.124 176.600 -0.002 0.000 1.049 125 E CA -0.506 55.894 56.400 -0.000 0.000 0.870 125 E CB 0.165 29.867 29.700 0.005 0.000 0.944 125 E HN 0.303 nan 8.360 nan 0.000 0.492 126 L N 1.419 122.638 121.223 -0.007 0.000 2.499 126 L HA -0.078 4.260 4.340 -0.003 0.000 0.273 126 L C 1.126 177.987 176.870 -0.015 0.000 1.195 126 L CA 0.895 55.729 54.840 -0.010 0.000 0.882 126 L CB 0.588 42.636 42.059 -0.019 0.000 1.133 126 L HN -0.073 nan 8.230 nan 0.000 0.483 127 Q N 2.271 122.065 119.800 -0.010 0.000 2.369 127 Q HA 0.270 4.608 4.340 -0.003 0.000 0.254 127 Q C -0.600 175.379 176.000 -0.036 0.000 0.858 127 Q CA 0.245 56.041 55.803 -0.013 0.000 0.961 127 Q CB 0.795 29.538 28.738 0.008 0.000 1.119 127 Q HN 0.671 nan 8.270 nan 0.000 0.538 128 E N 0.742 120.915 120.200 -0.045 0.000 2.275 128 E HA 0.447 4.795 4.350 -0.003 0.000 0.270 128 E C -1.814 174.665 176.600 -0.202 0.000 0.882 128 E CA -0.668 55.647 56.400 -0.141 0.000 0.758 128 E CB 2.588 32.297 29.700 0.016 0.000 1.195 128 E HN -0.126 nan 8.360 nan 0.000 0.419 129 L N 3.180 124.157 121.223 -0.411 0.000 2.404 129 L HA 0.428 4.766 4.340 -0.003 0.000 0.272 129 L C -2.050 174.510 176.870 -0.517 0.000 0.980 129 L CA -0.563 54.096 54.840 -0.302 0.000 0.836 129 L CB 0.742 42.694 42.059 -0.178 0.000 1.238 129 L HN 0.452 nan 8.230 nan 0.000 0.408 130 Y N 5.925 126.182 120.300 -0.072 0.000 2.328 130 Y HA 0.533 5.081 4.550 -0.004 0.000 0.337 130 Y C 0.403 176.216 175.900 -0.145 0.000 0.966 130 Y CA -0.509 57.523 58.100 -0.112 0.000 1.136 130 Y CB 1.571 39.971 38.460 -0.101 0.000 1.170 130 Y HN 0.499 nan 8.280 nan 0.000 0.470 131 L N 2.912 124.084 121.223 -0.085 0.000 3.267 131 L HA 0.258 4.596 4.340 -0.003 0.000 0.289 131 L C 0.317 177.031 176.870 -0.260 0.000 1.260 131 L CA -0.253 54.498 54.840 -0.148 0.000 1.034 131 L CB 0.476 42.458 42.059 -0.130 0.000 1.413 131 L HN 0.446 nan 8.230 nan 0.000 0.594 132 K N 1.070 121.269 120.400 -0.335 0.000 2.489 132 K HA 0.224 4.542 4.320 -0.003 0.000 0.278 132 K C 1.200 177.291 176.600 -0.848 0.000 1.000 132 K CA 1.197 57.176 56.287 -0.512 0.000 1.012 132 K CB 0.381 32.563 32.500 -0.531 0.000 0.903 132 K HN 0.226 nan 8.250 nan 0.000 0.485 133 G N 2.393 110.803 108.800 -0.651 0.000 2.136 133 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.242 133 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.242 133 G C -0.134 174.565 174.900 -0.334 0.000 0.989 133 G CA 0.118 44.844 45.100 -0.624 0.000 0.682 133 G HN 0.732 nan 8.290 nan 0.000 0.522 134 N N -0.288 118.257 118.700 -0.259 0.000 2.531 134 N HA 0.401 5.139 4.740 -0.003 0.000 0.301 134 N C 0.250 175.702 175.510 -0.095 0.000 1.310 134 N CA -0.310 52.656 53.050 -0.140 0.000 0.949 134 N CB 0.320 38.730 38.487 -0.128 0.000 1.111 134 N HN 0.118 nan 8.380 nan 0.000 0.565 135 E N 1.035 121.195 120.200 -0.067 0.000 2.989 135 E HA 0.269 4.617 4.350 -0.003 0.000 0.207 135 E C -0.412 176.156 176.600 -0.053 0.000 0.989 135 E CA -0.227 56.142 56.400 -0.051 0.000 1.186 135 E CB 0.086 29.768 29.700 -0.030 0.000 1.141 135 E HN 0.371 nan 8.360 nan 0.000 0.454 136 L N 0.737 121.919 121.223 -0.068 0.000 2.456 136 L HA 0.130 4.468 4.340 -0.003 0.000 0.272 136 L C 1.574 178.406 176.870 -0.063 0.000 1.189 136 L CA 0.339 55.141 54.840 -0.064 0.000 0.846 136 L CB 0.716 42.731 42.059 -0.073 0.000 1.111 136 L HN -0.085 nan 8.230 nan 0.000 0.475 137 K N 0.358 120.726 120.400 -0.054 0.000 2.350 137 K HA 0.160 4.478 4.320 -0.003 0.000 0.196 137 K C 0.562 177.127 176.600 -0.058 0.000 1.084 137 K CA 0.312 56.569 56.287 -0.051 0.000 0.967 137 K CB 0.895 33.373 32.500 -0.035 0.000 0.950 137 K HN 0.722 nan 8.250 nan 0.000 0.512 138 T N -0.596 113.925 114.554 -0.055 0.000 2.626 138 T HA 0.576 4.924 4.350 -0.003 0.000 0.299 138 T C -1.923 172.745 174.700 -0.054 0.000 1.181 138 T CA -0.722 61.342 62.100 -0.060 0.000 1.053 138 T CB 0.835 69.671 68.868 -0.052 0.000 1.566 138 T HN -0.080 nan 8.240 nan 0.000 0.486 139 L N 2.351 123.545 121.223 -0.049 0.000 2.388 139 L HA 0.623 4.961 4.340 -0.003 0.000 0.264 139 L C -2.256 174.593 176.870 -0.034 0.000 0.998 139 L CA -2.222 52.594 54.840 -0.041 0.000 0.817 139 L CB 2.514 44.550 42.059 -0.037 0.000 1.338 139 L HN 0.512 nan 8.230 nan 0.000 0.414 140 P HA 0.223 nan 4.420 nan 0.000 0.275 140 P C -2.707 174.577 177.300 -0.026 0.000 1.228 140 P CA -1.494 61.590 63.100 -0.027 0.000 0.786 140 P CB 0.036 31.721 31.700 -0.025 0.000 0.927 141 P HA 0.029 nan 4.420 nan 0.000 0.268 141 P C 0.928 178.213 177.300 -0.025 0.000 1.205 141 P CA 0.910 63.995 63.100 -0.025 0.000 0.771 141 P CB -0.065 31.621 31.700 -0.023 0.000 0.858 142 G N 1.734 110.517 108.800 -0.029 0.000 2.143 142 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.249 142 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.249 142 G C 0.603 175.485 174.900 -0.030 0.000 0.981 142 G CA 0.245 45.327 45.100 -0.029 0.000 0.665 142 G HN 0.565 nan 8.290 nan 0.000 0.528 143 L N -0.097 121.106 121.223 -0.033 0.000 2.043 143 L HA 0.091 4.428 4.340 -0.003 0.000 0.212 143 L C 2.252 179.100 176.870 -0.037 0.000 1.075 143 L CA 2.633 57.452 54.840 -0.034 0.000 0.752 143 L CB -0.134 41.903 42.059 -0.037 0.000 0.891 143 L HN 0.431 nan 8.230 nan 0.000 0.432 144 L N -1.800 119.397 121.223 -0.043 0.000 2.769 144 L HA 0.105 4.443 4.340 -0.003 0.000 0.240 144 L C 1.774 178.620 176.870 -0.041 0.000 1.163 144 L CA 0.037 54.850 54.840 -0.046 0.000 0.962 144 L CB -0.472 41.552 42.059 -0.057 0.000 1.258 144 L HN 0.099 nan 8.230 nan 0.000 0.513 145 T N 0.821 115.354 114.554 -0.035 0.000 2.684 145 T HA -0.099 4.249 4.350 -0.003 0.000 0.267 145 T C -0.396 174.289 174.700 -0.024 0.000 1.036 145 T CA 1.444 63.526 62.100 -0.029 0.000 1.148 145 T CB -0.886 67.967 68.868 -0.024 0.000 0.863 145 T HN 0.245 nan 8.240 nan 0.000 0.436 146 P HA -0.002 nan 4.420 nan 0.000 0.225 146 P C 0.678 177.966 177.300 -0.020 0.000 1.148 146 P CA 1.060 64.148 63.100 -0.019 0.000 0.779 146 P CB -0.217 31.472 31.700 -0.018 0.000 0.780 147 T N -5.014 109.524 114.554 -0.026 0.000 3.438 147 T HA 0.287 4.635 4.350 -0.003 0.000 0.244 147 T C -1.961 172.720 174.700 -0.032 0.000 1.269 147 T CA -1.856 60.227 62.100 -0.028 0.000 1.371 147 T CB 0.415 69.262 68.868 -0.035 0.000 1.002 147 T HN 0.021 nan 8.240 nan 0.000 0.637 148 P HA 0.019 nan 4.420 nan 0.000 0.226 148 P C 0.774 178.052 177.300 -0.037 0.000 1.153 148 P CA 0.670 63.750 63.100 -0.033 0.000 0.777 148 P CB 0.131 31.815 31.700 -0.027 0.000 0.794 149 K N -0.672 119.710 120.400 -0.030 0.000 2.417 149 K HA 0.117 4.435 4.320 -0.003 0.000 0.196 149 K C 0.657 177.240 176.600 -0.027 0.000 1.023 149 K CA -0.508 55.762 56.287 -0.027 0.000 1.122 149 K CB -0.206 32.283 32.500 -0.017 0.000 0.850 149 K HN 0.103 nan 8.250 nan 0.000 0.521 150 L N 2.008 123.210 121.223 -0.035 0.000 2.499 150 L HA -0.091 4.247 4.340 -0.003 0.000 0.273 150 L C 0.923 177.777 176.870 -0.028 0.000 1.195 150 L CA 0.980 55.797 54.840 -0.039 0.000 0.882 150 L CB 0.483 42.511 42.059 -0.053 0.000 1.133 150 L HN 0.143 nan 8.230 nan 0.000 0.483 151 E N 2.899 123.086 120.200 -0.022 0.000 2.290 151 E HA 0.144 4.492 4.350 -0.003 0.000 0.199 151 E C -0.318 176.287 176.600 0.009 0.000 0.912 151 E CA 0.223 56.626 56.400 0.006 0.000 0.924 151 E CB 0.510 30.222 29.700 0.019 0.000 0.901 151 E HN 0.503 nan 8.360 nan 0.000 0.487 152 K N 1.025 121.395 120.400 -0.050 0.000 2.427 152 K HA 0.499 4.817 4.320 -0.003 0.000 0.252 152 K C -1.564 174.900 176.600 -0.227 0.000 0.931 152 K CA -0.743 55.489 56.287 -0.091 0.000 0.793 152 K CB 2.757 35.205 32.500 -0.087 0.000 1.211 152 K HN -0.132 nan 8.250 nan 0.000 0.426 153 L N 1.267 122.384 121.223 -0.177 0.000 2.441 153 L HA 0.407 4.745 4.340 -0.003 0.000 0.270 153 L C -1.290 175.467 176.870 -0.188 0.000 0.973 153 L CA -0.065 54.648 54.840 -0.211 0.000 0.842 153 L CB 2.087 44.086 42.059 -0.101 0.000 1.239 153 L HN 0.579 nan 8.230 nan 0.000 0.406 154 S N 5.120 120.655 115.700 -0.275 0.000 2.433 154 S HA 0.617 5.085 4.470 -0.003 0.000 0.310 154 S C 0.130 174.631 174.600 -0.165 0.000 1.097 154 S CA -0.482 57.604 58.200 -0.190 0.000 1.103 154 S CB 0.525 63.637 63.200 -0.145 0.000 0.992 154 S HN 0.717 nan 8.310 nan 0.000 0.469 155 L N 4.089 125.229 121.223 -0.137 0.000 3.066 155 L HA 0.461 4.799 4.340 -0.003 0.000 0.265 155 L C 0.963 177.736 176.870 -0.161 0.000 1.232 155 L CA -0.416 54.342 54.840 -0.137 0.000 1.031 155 L CB -0.003 42.000 42.059 -0.092 0.000 1.379 155 L HN 0.683 nan 8.230 nan 0.000 0.563 156 A N -0.041 122.652 122.820 -0.212 0.000 2.483 156 A HA 0.202 4.520 4.320 -0.003 0.000 0.238 156 A C 0.789 178.234 177.584 -0.233 0.000 1.070 156 A CA 0.146 52.040 52.037 -0.239 0.000 0.770 156 A CB -0.193 18.579 19.000 -0.380 0.000 1.008 156 A HN 0.637 nan 8.150 nan 0.000 0.497 157 N N 0.516 119.111 118.700 -0.175 0.000 2.740 157 N HA -0.156 4.582 4.740 -0.003 0.000 0.248 157 N C 0.020 175.446 175.510 -0.139 0.000 1.062 157 N CA 1.395 54.365 53.050 -0.133 0.000 0.704 157 N CB -1.362 37.053 38.487 -0.120 0.000 0.968 157 N HN 0.768 nan 8.380 nan 0.000 0.547 158 N N 0.442 119.062 118.700 -0.133 0.000 2.669 158 N HA 0.250 4.988 4.740 -0.003 0.000 0.306 158 N C 0.623 176.081 175.510 -0.087 0.000 1.352 158 N CA -0.198 52.783 53.050 -0.115 0.000 0.886 158 N CB 0.288 38.703 38.487 -0.121 0.000 1.107 158 N HN 0.434 nan 8.380 nan 0.000 0.534 159 Q N 0.714 120.467 119.800 -0.079 0.000 2.217 159 Q HA 0.338 4.676 4.340 -0.003 0.000 0.340 159 Q C -0.842 175.112 176.000 -0.077 0.000 0.893 159 Q CA -0.178 55.583 55.803 -0.070 0.000 1.142 159 Q CB -0.414 28.295 28.738 -0.049 0.000 1.288 159 Q HN 0.373 nan 8.270 nan 0.000 0.426 160 L N 1.965 123.129 121.223 -0.099 0.000 2.559 160 L HA 0.042 4.380 4.340 -0.003 0.000 0.274 160 L C 0.991 177.785 176.870 -0.126 0.000 1.205 160 L CA 0.791 55.564 54.840 -0.111 0.000 0.907 160 L CB 0.525 42.505 42.059 -0.131 0.000 1.153 160 L HN 0.507 nan 8.230 nan 0.000 0.490 161 T N -1.893 112.602 114.554 -0.098 0.000 2.975 161 T HA 0.282 4.630 4.350 -0.003 0.000 0.257 161 T C 0.309 174.912 174.700 -0.163 0.000 1.003 161 T CA -0.309 61.752 62.100 -0.066 0.000 0.932 161 T CB 0.508 69.425 68.868 0.082 0.000 1.087 161 T HN 0.459 nan 8.240 nan 0.000 0.512 162 E N 0.468 120.567 120.200 -0.168 0.000 2.308 162 E HA 0.664 5.011 4.350 -0.003 0.000 0.275 162 E C -1.666 174.817 176.600 -0.195 0.000 0.890 162 E CA -0.463 55.808 56.400 -0.214 0.000 0.754 162 E CB 2.427 32.060 29.700 -0.111 0.000 1.207 162 E HN 0.217 nan 8.360 nan 0.000 0.426 163 L N 3.809 124.879 121.223 -0.254 0.000 2.322 163 L HA 0.577 4.915 4.340 -0.003 0.000 0.281 163 L C -2.179 174.619 176.870 -0.121 0.000 1.014 163 L CA -2.230 52.492 54.840 -0.198 0.000 0.815 163 L CB 1.428 43.255 42.059 -0.386 0.000 1.247 163 L HN 0.317 nan 8.230 nan 0.000 0.421 164 P HA 0.044 nan 4.420 nan 0.000 0.268 164 P C 0.274 177.609 177.300 0.059 0.000 1.205 164 P CA -0.172 62.923 63.100 -0.008 0.000 0.771 164 P CB 1.027 32.722 31.700 -0.008 0.000 0.858 165 A N 3.433 126.261 122.820 0.014 0.000 1.933 165 A HA -0.059 4.258 4.320 -0.003 0.000 0.218 165 A C 1.987 179.587 177.584 0.026 0.000 1.175 165 A CA 1.946 54.008 52.037 0.041 0.000 0.628 165 A CB -1.507 17.470 19.000 -0.038 0.000 0.814 165 A HN 0.639 nan 8.150 nan 0.000 0.444 166 G N -1.021 107.760 108.800 -0.031 0.000 3.314 166 G HA2 0.278 4.235 3.960 -0.003 0.000 0.238 166 G HA3 0.278 4.235 3.960 -0.003 0.000 0.238 166 G C 1.053 175.881 174.900 -0.119 0.000 1.184 166 G CA 0.437 45.487 45.100 -0.084 0.000 0.806 166 G HN 0.370 nan 8.290 nan 0.000 0.536 167 L N 0.379 121.534 121.223 -0.114 0.000 2.021 167 L HA -0.052 4.286 4.340 -0.003 0.000 0.215 167 L C 2.232 178.977 176.870 -0.208 0.000 1.074 167 L CA 1.817 56.587 54.840 -0.118 0.000 0.760 167 L CB -0.189 41.865 42.059 -0.008 0.000 0.889 167 L HN 0.247 nan 8.230 nan 0.000 0.433 168 L N -0.184 120.803 121.223 -0.393 0.000 2.612 168 L HA 0.076 4.414 4.340 -0.003 0.000 0.230 168 L C 0.197 176.962 176.870 -0.175 0.000 1.140 168 L CA -0.453 54.198 54.840 -0.314 0.000 0.896 168 L CB -0.928 40.848 42.059 -0.470 0.000 1.065 168 L HN 0.213 nan 8.230 nan 0.000 0.447 169 N N 1.674 120.289 118.700 -0.141 0.000 2.411 169 N HA 0.131 4.869 4.740 -0.003 0.000 0.265 169 N C 1.260 176.748 175.510 -0.037 0.000 1.266 169 N CA 1.174 54.181 53.050 -0.072 0.000 0.889 169 N CB 0.854 39.304 38.487 -0.061 0.000 1.069 169 N HN 0.346 nan 8.380 nan 0.000 0.476 170 G N 1.295 110.096 108.800 0.002 0.000 2.159 170 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.256 170 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.256 170 G C -0.157 174.727 174.900 -0.026 0.000 0.977 170 G CA -0.306 44.798 45.100 0.006 0.000 0.652 170 G HN 0.456 nan 8.290 nan 0.000 0.531 171 L N 1.730 122.932 121.223 -0.036 0.000 2.448 171 L HA 0.315 4.653 4.340 -0.003 0.000 0.278 171 L C 1.552 178.334 176.870 -0.146 0.000 1.201 171 L CA 0.496 55.297 54.840 -0.065 0.000 1.036 171 L CB 0.292 42.320 42.059 -0.051 0.000 1.325 171 L HN 0.357 nan 8.230 nan 0.000 0.441 172 E N 0.962 121.026 120.200 -0.228 0.000 2.435 172 E HA 0.009 4.357 4.350 -0.003 0.000 0.195 172 E C 0.425 176.804 176.600 -0.369 0.000 1.029 172 E CA 0.318 56.400 56.400 -0.530 0.000 0.865 172 E CB 0.409 29.894 29.700 -0.358 0.000 0.833 172 E HN 0.555 nan 8.360 nan 0.000 0.510 173 N N 0.763 119.363 118.700 -0.166 0.000 2.200 173 N HA 0.073 4.811 4.740 -0.003 0.000 0.224 173 N C -0.320 175.181 175.510 -0.015 0.000 1.179 173 N CA -0.142 52.863 53.050 -0.075 0.000 0.877 173 N CB 0.690 39.149 38.487 -0.046 0.000 1.072 173 N HN 0.075 nan 8.380 nan 0.000 0.519 174 L N 2.015 123.235 121.223 -0.004 0.000 2.410 174 L HA 0.107 4.445 4.340 -0.003 0.000 0.273 174 L C 0.938 177.872 176.870 0.105 0.000 1.152 174 L CA 0.581 55.449 54.840 0.047 0.000 0.855 174 L CB 0.685 42.776 42.059 0.054 0.000 1.129 174 L HN 0.153 nan 8.230 nan 0.000 0.463 175 D N 0.099 120.579 120.400 0.132 0.000 2.457 175 D HA 0.113 4.750 4.640 -0.003 0.000 0.254 175 D C -0.224 176.261 176.300 0.309 0.000 1.097 175 D CA 0.086 54.212 54.000 0.209 0.000 0.870 175 D CB 0.403 41.321 40.800 0.197 0.000 1.253 175 D HN 0.441 nan 8.370 nan 0.000 0.500 176 T N 0.484 115.182 114.554 0.240 0.000 2.886 176 T HA 0.563 4.911 4.350 -0.003 0.000 0.292 176 T C -1.604 173.240 174.700 0.240 0.000 1.012 176 T CA -0.645 61.637 62.100 0.304 0.000 0.982 176 T CB 2.148 71.149 68.868 0.222 0.000 1.018 176 T HN 0.122 nan 8.240 nan 0.000 0.451 177 L N 3.925 125.351 121.223 0.339 0.000 2.404 177 L HA 0.694 5.032 4.340 -0.003 0.000 0.272 177 L C -1.957 175.124 176.870 0.351 0.000 0.980 177 L CA -0.592 54.415 54.840 0.279 0.000 0.836 177 L CB 1.093 43.336 42.059 0.306 0.000 1.238 177 L HN 0.561 nan 8.230 nan 0.000 0.408 178 L N 6.415 127.745 121.223 0.179 0.000 2.319 178 L HA 0.491 4.828 4.340 -0.003 0.000 0.281 178 L C 0.200 177.107 176.870 0.061 0.000 1.005 178 L CA 0.037 54.956 54.840 0.132 0.000 0.828 178 L CB 1.657 43.615 42.059 -0.169 0.000 1.227 178 L HN 0.646 nan 8.230 nan 0.000 0.415 179 L N 2.767 124.071 121.223 0.134 0.000 3.298 179 L HA 0.180 4.518 4.340 -0.003 0.000 0.296 179 L C 0.457 177.344 176.870 0.029 0.000 1.237 179 L CA -0.265 54.620 54.840 0.076 0.000 1.038 179 L CB 0.377 42.532 42.059 0.159 0.000 1.423 179 L HN 0.659 nan 8.230 nan 0.000 0.605 180 Q N 1.073 120.859 119.800 -0.024 0.000 2.421 180 Q HA -0.011 4.327 4.340 -0.003 0.000 0.255 180 Q C -0.285 175.627 176.000 -0.146 0.000 1.013 180 Q CA 0.387 56.088 55.803 -0.168 0.000 0.895 180 Q CB 0.732 29.168 28.738 -0.504 0.000 1.271 180 Q HN 0.184 nan 8.270 nan 0.000 0.460 181 E N 0.413 120.541 120.200 -0.120 0.000 2.416 181 E HA -0.183 4.165 4.350 -0.003 0.000 0.249 181 E C -0.682 175.867 176.600 -0.085 0.000 1.124 181 E CA 0.577 56.940 56.400 -0.062 0.000 0.732 181 E CB -1.643 28.044 29.700 -0.023 0.000 1.286 181 E HN 0.729 nan 8.360 nan 0.000 0.394 182 N N -0.546 118.081 118.700 -0.122 0.000 3.040 182 N HA 0.362 5.099 4.740 -0.003 0.000 0.339 182 N C 0.281 175.692 175.510 -0.165 0.000 1.387 182 N CA -0.592 52.376 53.050 -0.137 0.000 0.745 182 N CB 0.687 39.081 38.487 -0.156 0.000 1.237 182 N HN -0.101 nan 8.380 nan 0.000 0.565 183 S N 0.244 115.838 115.700 -0.177 0.000 2.711 183 S HA 0.378 4.846 4.470 -0.003 0.000 0.247 183 S C 0.067 174.540 174.600 -0.212 0.000 1.079 183 S CA -0.354 57.750 58.200 -0.160 0.000 1.050 183 S CB -0.171 62.983 63.200 -0.077 0.000 0.885 183 S HN 0.235 nan 8.310 nan 0.000 0.498 184 L N 2.137 123.099 121.223 -0.434 0.000 2.426 184 L HA 0.200 4.538 4.340 -0.003 0.000 0.271 184 L C 0.985 177.438 176.870 -0.695 0.000 1.169 184 L CA 0.032 54.496 54.840 -0.626 0.000 0.836 184 L CB 0.223 41.798 42.059 -0.807 0.000 1.112 184 L HN 0.510 nan 8.230 nan 0.000 0.465 185 Y N -0.456 119.644 120.300 -0.333 0.000 2.423 185 Y HA 0.425 4.973 4.550 -0.004 0.000 0.257 185 Y C 0.501 176.516 175.900 0.193 0.000 1.087 185 Y CA -0.490 57.549 58.100 -0.101 0.000 1.258 185 Y CB 0.582 38.998 38.460 -0.072 0.000 1.237 185 Y HN 0.499 nan 8.280 nan 0.000 0.517 186 T N 1.094 115.519 114.554 -0.216 0.000 2.821 186 T HA 0.590 4.938 4.350 -0.003 0.000 0.306 186 T C -2.018 172.566 174.700 -0.194 0.000 1.313 186 T CA -0.606 61.485 62.100 -0.016 0.000 1.012 186 T CB 1.400 70.239 68.868 -0.049 0.000 1.298 186 T HN 0.047 nan 8.240 nan 0.000 0.502 187 I N 3.340 123.733 120.570 -0.295 0.000 2.406 187 I HA 0.417 4.585 4.170 -0.003 0.000 0.290 187 I C -2.283 173.637 176.117 -0.329 0.000 0.999 187 I CA -2.678 58.303 61.300 -0.531 0.000 1.124 187 I CB 1.277 38.829 38.000 -0.746 0.000 1.289 187 I HN 0.452 nan 8.210 nan 0.000 0.441 188 P HA 0.107 nan 4.420 nan 0.000 0.269 188 P C -0.529 176.533 177.300 -0.397 0.000 1.209 188 P CA -0.408 62.531 63.100 -0.269 0.000 0.776 188 P CB 0.401 31.980 31.700 -0.203 0.000 0.876 189 K N 1.198 121.371 120.400 -0.378 0.000 2.382 189 K HA 0.352 4.670 4.320 -0.003 0.000 0.275 189 K C 0.881 176.975 176.600 -0.843 0.000 1.009 189 K CA 0.063 55.911 56.287 -0.732 0.000 0.970 189 K CB -0.537 31.803 32.500 -0.266 0.000 0.934 189 K HN 0.697 nan 8.250 nan 0.000 0.479 190 G N 2.602 110.487 108.800 -1.526 0.000 2.148 190 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.254 190 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.254 190 G C 0.216 174.988 174.900 -0.214 0.000 0.981 190 G CA 0.297 45.100 45.100 -0.496 0.000 0.670 190 G HN 0.787 nan 8.290 nan 0.000 0.528 191 F N 0.807 120.434 119.950 -0.538 0.000 2.095 191 F HA 0.093 4.618 4.527 -0.004 0.000 0.298 191 F C 2.173 177.783 175.800 -0.317 0.000 1.104 191 F CA 2.200 59.937 58.000 -0.438 0.000 1.232 191 F CB -0.318 38.281 39.000 -0.669 0.000 0.987 191 F HN 0.139 nan 8.300 nan 0.000 0.475 192 F N 1.061 121.042 119.950 0.052 0.000 2.546 192 F HA 0.177 4.702 4.527 -0.004 0.000 0.298 192 F C 1.971 177.798 175.800 0.045 0.000 1.120 192 F CA 0.696 58.667 58.000 -0.049 0.000 1.456 192 F CB -1.287 37.663 39.000 -0.083 0.000 1.088 192 F HN 0.255 nan 8.300 nan 0.000 0.572 193 G N 0.180 109.100 108.800 0.199 0.000 2.581 193 G HA2 -0.331 3.627 3.960 -0.003 0.000 0.291 193 G HA3 -0.331 3.627 3.960 -0.003 0.000 0.291 193 G C 0.895 175.912 174.900 0.195 0.000 1.277 193 G CA 0.373 45.563 45.100 0.150 0.000 0.959 193 G HN 0.250 nan 8.290 nan 0.000 0.554 194 S N 0.572 116.307 115.700 0.058 0.000 2.650 194 S HA 0.283 4.751 4.470 -0.003 0.000 0.240 194 S C 0.273 174.807 174.600 -0.109 0.000 1.007 194 S CA -0.240 57.947 58.200 -0.023 0.000 0.984 194 S CB 0.182 63.311 63.200 -0.118 0.000 0.910 194 S HN 0.603 nan 8.310 nan 0.000 0.509 195 H N 1.260 120.406 119.070 0.127 0.000 2.467 195 H HA 0.289 4.843 4.556 -0.003 0.000 0.331 195 H C -0.009 175.395 175.328 0.125 0.000 1.120 195 H CA -0.546 55.564 56.048 0.103 0.000 1.270 195 H CB 1.082 30.893 29.762 0.082 0.000 1.466 195 H HN 0.209 nan 8.280 nan 0.000 0.504 196 L N 3.608 124.960 121.223 0.215 0.000 2.490 196 L HA -0.034 4.304 4.340 -0.003 0.000 0.274 196 L C -0.575 176.396 176.870 0.168 0.000 1.201 196 L CA -0.249 54.673 54.840 0.137 0.000 0.869 196 L CB 0.184 42.287 42.059 0.074 0.000 1.123 196 L HN 0.332 nan 8.230 nan 0.000 0.484 197 L N 8.209 129.534 121.223 0.170 0.000 2.353 197 L HA 0.487 4.825 4.340 -0.003 0.000 0.270 197 L C -2.084 174.861 176.870 0.125 0.000 1.003 197 L CA -1.635 53.329 54.840 0.208 0.000 0.862 197 L CB 1.182 43.443 42.059 0.336 0.000 1.221 197 L HN 0.375 nan 8.230 nan 0.000 0.430 198 P HA 0.006 nan 4.420 nan 0.000 0.219 198 P C -0.728 176.376 177.300 -0.328 0.000 1.150 198 P CA 1.321 64.324 63.100 -0.162 0.000 0.814 198 P CB 0.108 31.715 31.700 -0.155 0.000 0.787 199 F N -0.767 119.293 119.950 0.183 0.000 2.579 199 F HA 0.611 5.137 4.527 -0.003 0.000 0.325 199 F C -0.259 175.698 175.800 0.263 0.000 1.162 199 F CA -1.087 57.019 58.000 0.176 0.000 0.946 199 F CB 1.521 40.587 39.000 0.111 0.000 1.211 199 F HN -0.276 nan 8.300 nan 0.000 0.447 200 A N 3.454 126.497 122.820 0.370 0.000 2.356 200 A HA 0.868 5.186 4.320 -0.003 0.000 0.310 200 A C -1.719 176.027 177.584 0.271 0.000 1.075 200 A CA -0.490 51.795 52.037 0.415 0.000 0.746 200 A CB 0.712 19.996 19.000 0.473 0.000 1.221 200 A HN 0.525 nan 8.150 nan 0.000 0.443 201 F N 1.963 122.158 119.950 0.408 0.000 2.449 201 F HA 0.569 5.094 4.527 -0.003 0.000 0.342 201 F C 0.532 176.513 175.800 0.302 0.000 1.127 201 F CA -0.430 57.812 58.000 0.402 0.000 0.975 201 F CB 1.841 41.058 39.000 0.363 0.000 1.146 201 F HN 0.438 nan 8.300 nan 0.000 0.444 202 L N 2.410 123.921 121.223 0.481 0.000 3.360 202 L HA 0.089 4.427 4.340 -0.003 0.000 0.303 202 L C 0.688 177.905 176.870 0.579 0.000 1.218 202 L CA -0.270 54.889 54.840 0.533 0.000 1.059 202 L CB 0.094 42.503 42.059 0.585 0.000 1.468 202 L HN 0.615 nan 8.230 nan 0.000 0.614 203 H N -0.038 119.318 119.070 0.476 0.000 2.660 203 H HA 0.242 4.796 4.556 -0.003 0.000 0.374 203 H C 0.852 176.367 175.328 0.312 0.000 1.291 203 H CA 0.442 56.734 56.048 0.407 0.000 1.437 203 H CB 0.721 30.674 29.762 0.319 0.000 1.509 203 H HN 0.121 nan 8.280 nan 0.000 0.614 204 G N 1.293 110.303 108.800 0.350 0.000 2.249 204 G HA2 -0.264 3.693 3.960 -0.003 0.000 0.273 204 G HA3 -0.264 3.693 3.960 -0.003 0.000 0.273 204 G C -0.440 174.464 174.900 0.007 0.000 1.036 204 G CA 0.237 45.446 45.100 0.181 0.000 0.824 204 G HN 0.850 nan 8.290 nan 0.000 0.504 205 N N 0.147 118.794 118.700 -0.088 0.000 2.319 205 N HA 0.485 5.223 4.740 -0.003 0.000 0.305 205 N C -2.823 172.376 175.510 -0.519 0.000 1.103 205 N CA -1.487 51.266 53.050 -0.495 0.000 0.815 205 N CB 2.737 40.526 38.487 -1.164 0.000 1.288 205 N HN 0.006 nan 8.380 nan 0.000 0.493 206 P HA 0.174 nan 4.420 nan 0.000 0.225 206 P C -0.693 176.568 177.300 -0.066 0.000 1.830 206 P CA -0.341 62.678 63.100 -0.135 0.000 1.051 206 P CB -0.638 31.024 31.700 -0.063 0.000 1.929 207 W N 2.263 123.656 121.300 0.155 0.000 2.264 207 W HA 0.095 4.753 4.660 -0.004 0.000 0.331 207 W C 0.809 177.412 176.519 0.141 0.000 1.364 207 W CA -0.664 56.783 57.345 0.169 0.000 1.253 207 W CB 0.391 29.989 29.460 0.229 0.000 1.215 207 W HN 0.185 nan 8.180 nan 0.000 0.561 208 L N 6.070 127.529 121.223 0.393 0.000 2.268 208 L HA 0.328 4.665 4.340 -0.003 0.000 0.289 208 L C -0.537 176.400 176.870 0.112 0.000 1.064 208 L CA -0.600 54.371 54.840 0.219 0.000 0.824 208 L CB 0.082 42.272 42.059 0.219 0.000 1.202 208 L HN 0.424 nan 8.230 nan 0.000 0.433 209 c N 5.929 124.540 118.600 0.018 0.000 2.262 209 c HA 0.418 4.986 4.570 -0.003 0.000 0.413 209 c C 0.493 174.393 174.090 -0.318 0.000 1.019 209 c CA -0.739 55.437 56.329 -0.254 0.000 1.320 209 c CB -2.218 40.164 42.510 -0.214 0.000 1.657 209 c HN 0.913 nan 8.230 nan 0.000 0.510 210 N N 0.036 118.595 118.700 -0.235 0.000 2.906 210 N HA 0.287 5.025 4.740 -0.003 0.000 0.327 210 N C 0.686 176.204 175.510 0.014 0.000 1.344 210 N CA -1.059 51.971 53.050 -0.034 0.000 0.823 210 N CB -0.096 38.414 38.487 0.038 0.000 1.351 210 N HN 0.240 nan 8.380 nan 0.000 0.604 211 c N -0.444 118.264 118.600 0.180 0.000 2.410 211 c HA -0.010 4.558 4.570 -0.003 0.000 0.281 211 c C 1.765 175.957 174.090 0.170 0.000 1.318 211 c CA 0.558 57.027 56.329 0.233 0.000 1.776 211 c CB -1.091 41.523 42.510 0.174 0.000 1.942 211 c HN 0.629 nan 8.230 nan 0.000 0.508 212 E N 0.238 120.505 120.200 0.110 0.000 2.482 212 E HA 0.031 4.378 4.350 -0.003 0.000 0.196 212 E C 1.509 178.184 176.600 0.125 0.000 1.047 212 E CA 0.387 56.853 56.400 0.111 0.000 0.869 212 E CB -0.228 29.527 29.700 0.091 0.000 0.836 212 E HN 0.578 nan 8.360 nan 0.000 0.520 213 I N 0.436 121.051 120.570 0.075 0.000 3.684 213 I HA -0.028 4.140 4.170 -0.003 0.000 0.304 213 I C 1.676 177.908 176.117 0.192 0.000 1.278 213 I CA 0.281 61.636 61.300 0.091 0.000 1.272 213 I CB -0.063 37.884 38.000 -0.088 0.000 1.029 213 I HN 0.003 nan 8.210 nan 0.000 0.458 214 L N -1.034 120.340 121.223 0.251 0.000 2.083 214 L HA -0.245 4.093 4.340 -0.003 0.000 0.209 214 L C 2.380 179.416 176.870 0.276 0.000 1.083 214 L CA 1.485 56.506 54.840 0.302 0.000 0.752 214 L CB -0.847 41.378 42.059 0.276 0.000 0.899 214 L HN 0.319 nan 8.230 nan 0.000 0.433 215 Y N -0.105 120.320 120.300 0.208 0.000 2.128 215 Y HA -0.368 4.180 4.550 -0.004 0.000 0.284 215 Y C 2.416 178.526 175.900 0.350 0.000 1.154 215 Y CA 1.759 60.000 58.100 0.235 0.000 1.149 215 Y CB -0.424 38.146 38.460 0.183 0.000 0.976 215 Y HN 0.089 nan 8.280 nan 0.000 0.505 216 F N 1.400 121.390 119.950 0.067 0.000 2.113 216 F HA -0.108 4.417 4.527 -0.003 0.000 0.297 216 F C 2.698 178.524 175.800 0.043 0.000 1.103 216 F CA 1.936 59.948 58.000 0.020 0.000 1.248 216 F CB -0.914 38.070 39.000 -0.027 0.000 0.999 216 F HN 0.050 nan 8.300 nan 0.000 0.475 217 R N 0.415 120.967 120.500 0.087 0.000 2.096 217 R HA -0.201 4.136 4.340 -0.003 0.000 0.240 217 R C 2.422 178.737 176.300 0.026 0.000 1.139 217 R CA 1.965 58.087 56.100 0.035 0.000 0.952 217 R CB -0.284 30.127 30.300 0.184 0.000 0.854 217 R HN 0.273 nan 8.270 nan 0.000 0.436 218 R N -1.143 119.379 120.500 0.037 0.000 2.092 218 R HA -0.171 4.167 4.340 -0.003 0.000 0.231 218 R C 2.032 178.301 176.300 -0.052 0.000 1.119 218 R CA 1.576 57.674 56.100 -0.003 0.000 0.970 218 R CB -0.433 29.876 30.300 0.015 0.000 0.864 218 R HN 0.386 nan 8.270 nan 0.000 0.440 219 W N 1.430 122.562 121.300 -0.280 0.000 2.363 219 W HA -0.142 4.516 4.660 -0.003 0.000 0.296 219 W C 1.461 177.815 176.519 -0.274 0.000 1.212 219 W CA 1.251 58.421 57.345 -0.292 0.000 1.260 219 W CB -0.122 29.146 29.460 -0.320 0.000 1.131 219 W HN -0.042 nan 8.180 nan 0.000 0.530 220 L N 0.329 121.521 121.223 -0.052 0.000 2.141 220 L HA -0.217 4.121 4.340 -0.003 0.000 0.209 220 L C 2.634 179.305 176.870 -0.331 0.000 1.094 220 L CA 1.410 56.091 54.840 -0.266 0.000 0.763 220 L CB -1.035 40.867 42.059 -0.262 0.000 0.908 220 L HN 0.050 nan 8.230 nan 0.000 0.437 221 Q N 0.030 119.728 119.800 -0.171 0.000 2.030 221 Q HA -0.227 4.111 4.340 -0.003 0.000 0.204 221 Q C 1.508 177.349 176.000 -0.264 0.000 0.986 221 Q CA 1.741 57.467 55.803 -0.129 0.000 0.843 221 Q CB -0.172 28.546 28.738 -0.034 0.000 0.904 221 Q HN 0.468 nan 8.270 nan 0.000 0.420 222 D N -0.199 119.997 120.400 -0.341 0.000 2.371 222 D HA -0.043 4.595 4.640 -0.003 0.000 0.221 222 D C 0.482 176.477 176.300 -0.509 0.000 0.986 222 D CA 0.688 54.469 54.000 -0.366 0.000 0.899 222 D CB -0.000 40.606 40.800 -0.323 0.000 0.902 222 D HN 0.212 nan 8.370 nan 0.000 0.530 223 N N -0.593 117.695 118.700 -0.686 0.000 2.307 223 N HA 0.169 4.907 4.740 -0.003 0.000 0.248 223 N C 0.933 176.053 175.510 -0.651 0.000 1.322 223 N CA 0.017 52.572 53.050 -0.825 0.000 0.861 223 N CB 1.271 38.796 38.487 -1.603 0.000 1.303 223 N HN -0.024 nan 8.380 nan 0.000 0.498 224 A N 1.656 124.165 122.820 -0.517 0.000 1.940 224 A HA -0.185 4.133 4.320 -0.003 0.000 0.219 224 A C 1.968 179.281 177.584 -0.452 0.000 1.176 224 A CA 1.356 53.097 52.037 -0.492 0.000 0.631 224 A CB -0.192 18.522 19.000 -0.478 0.000 0.814 224 A HN 0.376 nan 8.150 nan 0.000 0.446 225 E N -0.312 119.648 120.200 -0.400 0.000 2.481 225 E HA -0.067 4.281 4.350 -0.003 0.000 0.195 225 E C 0.184 176.521 176.600 -0.439 0.000 1.047 225 E CA 0.545 56.712 56.400 -0.388 0.000 0.867 225 E CB -0.371 29.159 29.700 -0.283 0.000 0.858 225 E HN 0.583 nan 8.360 nan 0.000 0.513 226 N N 0.906 119.369 118.700 -0.393 0.000 2.280 226 N HA 0.081 4.819 4.740 -0.003 0.000 0.192 226 N C -0.365 175.064 175.510 -0.135 0.000 1.109 226 N CA 0.088 52.992 53.050 -0.243 0.000 0.855 226 N CB 1.384 39.731 38.487 -0.233 0.000 0.974 226 N HN -0.023 nan 8.380 nan 0.000 0.482 227 V N 2.305 122.015 119.914 -0.339 0.000 2.347 227 V HA 0.326 4.444 4.120 -0.003 0.000 0.280 227 V C -0.775 175.101 176.094 -0.363 0.000 1.021 227 V CA -0.583 61.605 62.300 -0.187 0.000 0.847 227 V CB 0.222 31.956 31.823 -0.149 0.000 0.990 227 V HN 0.021 nan 8.190 nan 0.000 0.444 228 Y N 2.905 123.012 120.300 -0.323 0.000 2.621 228 Y HA 0.695 5.243 4.550 -0.003 0.000 0.334 228 Y C 0.128 176.012 175.900 -0.027 0.000 1.074 228 Y CA -1.229 56.684 58.100 -0.311 0.000 1.149 228 Y CB 1.751 39.905 38.460 -0.510 0.000 1.302 228 Y HN 0.295 nan 8.280 nan 0.000 0.501 229 V N 1.408 121.510 119.914 0.313 0.000 2.435 229 V HA 0.103 4.221 4.120 -0.003 0.000 0.290 229 V C -0.541 175.932 176.094 0.633 0.000 1.030 229 V CA -1.169 61.296 62.300 0.276 0.000 0.881 229 V CB 1.234 33.022 31.823 -0.058 0.000 0.983 229 V HN 0.745 nan 8.190 nan 0.000 0.445 230 W N 5.493 127.216 121.300 0.706 0.000 2.303 230 W HA 0.324 4.982 4.660 -0.004 0.000 0.318 230 W C -0.116 176.550 176.519 0.245 0.000 1.362 230 W CA -0.248 57.368 57.345 0.452 0.000 1.234 230 W CB 0.685 30.325 29.460 0.300 0.000 1.248 230 W HN 0.503 nan 8.180 nan 0.000 0.546 231 K N 4.965 125.112 120.400 -0.422 0.000 2.345 231 K HA 0.182 4.500 4.320 -0.003 0.000 0.255 231 K C -0.092 176.144 176.600 -0.607 0.000 0.934 231 K CA -0.497 55.594 56.287 -0.326 0.000 0.801 231 K CB 1.554 33.947 32.500 -0.178 0.000 1.137 231 K HN 0.491 nan 8.250 nan 0.000 0.424 232 Q N 0.932 120.608 119.800 -0.207 0.000 2.394 232 Q HA 0.183 4.521 4.340 -0.003 0.000 0.248 232 Q C 0.717 176.666 176.000 -0.085 0.000 0.992 232 Q CA 0.833 56.608 55.803 -0.047 0.000 0.888 232 Q CB 0.965 29.787 28.738 0.141 0.000 1.257 232 Q HN 1.005 nan 8.270 nan 0.000 0.462 233 G N -0.071 108.704 108.800 -0.042 0.000 2.179 233 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.260 233 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.260 233 G C 0.071 174.926 174.900 -0.076 0.000 0.977 233 G CA 0.373 45.449 45.100 -0.039 0.000 0.641 233 G HN 0.737 nan 8.290 nan 0.000 0.533 234 V N -3.474 116.354 119.914 -0.144 0.000 3.158 234 V HA 0.866 4.984 4.120 -0.003 0.000 0.311 234 V C -0.222 175.773 176.094 -0.166 0.000 1.181 234 V CA -1.200 61.017 62.300 -0.137 0.000 1.054 234 V CB 1.853 33.598 31.823 -0.129 0.000 1.085 234 V HN -0.004 nan 8.190 nan 0.000 0.446 235 D N 0.565 120.895 120.400 -0.117 0.000 2.362 235 D HA 0.201 4.839 4.640 -0.003 0.000 0.242 235 D C 0.956 177.167 176.300 -0.149 0.000 1.132 235 D CA 0.315 54.249 54.000 -0.110 0.000 0.907 235 D CB 1.927 42.689 40.800 -0.063 0.000 1.195 235 D HN 0.538 nan 8.370 nan 0.000 0.429 236 V N 2.390 122.212 119.914 -0.154 0.000 2.626 236 V HA -0.230 3.888 4.120 -0.003 0.000 0.252 236 V C 2.026 178.072 176.094 -0.080 0.000 1.067 236 V CA 1.958 64.165 62.300 -0.154 0.000 1.081 236 V CB -0.385 31.317 31.823 -0.201 0.000 0.686 236 V HN 0.599 nan 8.190 nan 0.000 0.468 237 K N 0.630 121.001 120.400 -0.049 0.000 2.362 237 K HA 0.080 4.398 4.320 -0.003 0.000 0.200 237 K C 1.789 178.415 176.600 0.043 0.000 1.046 237 K CA 1.403 57.706 56.287 0.026 0.000 0.952 237 K CB -0.441 32.076 32.500 0.028 0.000 0.753 237 K HN 0.436 nan 8.250 nan 0.000 0.466 238 A N 1.065 123.888 122.820 0.004 0.000 2.208 238 A HA 0.191 4.509 4.320 -0.003 0.000 0.209 238 A C 0.798 178.401 177.584 0.032 0.000 1.161 238 A CA -0.017 52.024 52.037 0.006 0.000 0.782 238 A CB -0.288 18.692 19.000 -0.032 0.000 0.816 238 A HN 0.263 nan 8.150 nan 0.000 0.477 239 M N 0.027 119.670 119.600 0.072 0.000 2.342 239 M HA 0.236 4.714 4.480 -0.003 0.000 0.332 239 M C -0.373 176.091 176.300 0.274 0.000 1.166 239 M CA -0.046 55.338 55.300 0.140 0.000 1.086 239 M CB 1.389 34.086 32.600 0.161 0.000 1.541 239 M HN -0.007 nan 8.290 nan 0.000 0.462 240 T N 1.401 116.082 114.554 0.212 0.000 2.780 240 T HA 0.137 4.485 4.350 -0.003 0.000 0.294 240 T C 0.068 174.800 174.700 0.053 0.000 0.949 240 T CA -0.245 61.926 62.100 0.120 0.000 1.074 240 T CB 0.733 69.622 68.868 0.036 0.000 0.910 240 T HN 0.664 nan 8.240 nan 0.000 0.501 241 S N 3.399 118.963 115.700 -0.227 0.000 2.516 241 S HA 0.203 4.671 4.470 -0.003 0.000 0.282 241 S C 0.091 174.473 174.600 -0.364 0.000 1.286 241 S CA -0.450 57.338 58.200 -0.688 0.000 1.066 241 S CB -0.170 62.582 63.200 -0.748 0.000 0.884 241 S HN 0.717 nan 8.310 nan 0.000 0.491 242 N N 4.435 122.933 118.700 -0.337 0.000 2.839 242 N HA 0.045 4.783 4.740 -0.003 0.000 0.230 242 N C 0.154 175.528 175.510 -0.226 0.000 1.388 242 N CA -0.380 52.535 53.050 -0.225 0.000 0.747 242 N CB 0.521 38.934 38.487 -0.125 0.000 1.411 242 N HN 0.359 nan 8.380 nan 0.000 0.556 243 V N 2.128 121.836 119.914 -0.344 0.000 2.688 243 V HA -0.085 4.033 4.120 -0.003 0.000 0.256 243 V C 1.740 177.638 176.094 -0.327 0.000 1.084 243 V CA 2.555 64.606 62.300 -0.414 0.000 1.103 243 V CB -0.462 30.957 31.823 -0.673 0.000 0.688 243 V HN 0.639 nan 8.190 nan 0.000 0.480 244 A N -0.344 122.340 122.820 -0.226 0.000 2.238 244 A HA 0.015 4.333 4.320 -0.003 0.000 0.208 244 A C 2.319 179.922 177.584 0.032 0.000 1.177 244 A CA 1.111 53.130 52.037 -0.029 0.000 0.804 244 A CB -0.489 18.527 19.000 0.026 0.000 0.823 244 A HN 0.799 nan 8.150 nan 0.000 0.482 245 S N -0.459 115.259 115.700 0.030 0.000 2.419 245 S HA -0.038 4.430 4.470 -0.003 0.000 0.233 245 S C 0.670 175.410 174.600 0.233 0.000 1.016 245 S CA 0.782 59.053 58.200 0.119 0.000 0.974 245 S CB -0.796 62.477 63.200 0.120 0.000 0.786 245 S HN 0.178 nan 8.310 nan 0.000 0.492 246 V N 2.934 122.969 119.914 0.201 0.000 2.381 246 V HA 0.248 4.366 4.120 -0.003 0.000 0.257 246 V C -0.110 176.133 176.094 0.250 0.000 1.057 246 V CA 0.027 62.480 62.300 0.255 0.000 1.013 246 V CB -0.155 31.675 31.823 0.012 0.000 1.069 246 V HN 0.479 nan 8.190 nan 0.000 0.484 247 Q N 2.931 122.982 119.800 0.420 0.000 2.337 247 Q HA 0.423 4.761 4.340 -0.003 0.000 0.266 247 Q C -0.629 175.634 176.000 0.437 0.000 1.023 247 Q CA -0.761 55.254 55.803 0.353 0.000 0.829 247 Q CB 2.143 31.047 28.738 0.276 0.000 1.306 247 Q HN 0.718 nan 8.270 nan 0.000 0.449 248 c N 2.551 121.376 118.600 0.376 0.000 2.523 248 c HA -0.042 4.526 4.570 -0.003 0.000 0.406 248 c C 0.858 175.104 174.090 0.259 0.000 1.449 248 c CA -0.219 56.308 56.329 0.330 0.000 1.588 248 c CB -1.225 41.462 42.510 0.296 0.000 2.514 248 c HN 0.770 nan 8.230 nan 0.000 0.606 249 D N 2.361 122.892 120.400 0.219 0.000 2.378 249 D HA 0.022 4.660 4.640 -0.003 0.000 0.238 249 D C 0.557 176.923 176.300 0.110 0.000 1.180 249 D CA 0.633 54.716 54.000 0.138 0.000 0.895 249 D CB 0.353 41.211 40.800 0.097 0.000 1.192 249 D HN 0.611 nan 8.370 nan 0.000 0.438 250 N N 0.585 119.335 118.700 0.082 0.000 2.705 250 N HA -0.204 4.534 4.740 -0.003 0.000 0.255 250 N C -0.410 175.144 175.510 0.073 0.000 1.008 250 N CA 1.111 54.199 53.050 0.064 0.000 0.742 250 N CB -1.203 37.309 38.487 0.042 0.000 0.906 250 N HN 0.257 nan 8.380 nan 0.000 0.541 251 S N -0.655 115.104 115.700 0.098 0.000 2.546 251 S HA 0.066 4.534 4.470 -0.003 0.000 0.282 251 S C -0.101 174.582 174.600 0.138 0.000 1.074 251 S CA 0.692 58.966 58.200 0.123 0.000 1.254 251 S CB 0.256 63.569 63.200 0.188 0.000 1.103 251 S HN 0.432 nan 8.310 nan 0.000 0.589 252 D N 1.464 121.937 120.400 0.121 0.000 2.746 252 D HA -0.154 4.484 4.640 -0.003 0.000 0.236 252 D C -0.037 176.348 176.300 0.141 0.000 1.129 252 D CA 1.372 55.442 54.000 0.116 0.000 0.691 252 D CB -1.510 39.347 40.800 0.096 0.000 1.077 252 D HN 0.514 nan 8.370 nan 0.000 0.432 253 K N -1.892 118.606 120.400 0.164 0.000 3.399 253 K HA -0.217 4.101 4.320 -0.003 0.000 0.298 253 K C 0.103 176.814 176.600 0.185 0.000 1.326 253 K CA 0.842 57.226 56.287 0.163 0.000 0.874 253 K CB -2.111 30.457 32.500 0.114 0.000 1.403 253 K HN 0.489 nan 8.250 nan 0.000 0.492 254 F N 2.024 122.030 119.950 0.095 0.000 2.578 254 F HA 0.177 4.702 4.527 -0.004 0.000 0.381 254 F C -1.820 174.045 175.800 0.108 0.000 1.069 254 F CA -1.755 56.297 58.000 0.087 0.000 1.231 254 F CB 0.580 39.630 39.000 0.084 0.000 1.086 254 F HN -0.157 nan 8.300 nan 0.000 0.564 255 P HA 0.028 nan 4.420 nan 0.000 0.276 255 P C 0.747 178.077 177.300 0.051 0.000 1.253 255 P CA -0.048 63.027 63.100 -0.042 0.000 0.766 255 P CB 1.158 32.833 31.700 -0.042 0.000 0.845 256 V N 3.865 123.871 119.914 0.152 0.000 2.313 256 V HA -0.309 3.809 4.120 -0.003 0.000 0.253 256 V C 2.000 178.149 176.094 0.092 0.000 1.070 256 V CA 2.328 64.697 62.300 0.114 0.000 1.057 256 V CB -1.844 29.907 31.823 -0.119 0.000 0.653 256 V HN 0.653 nan 8.190 nan 0.000 0.450 257 Y N 0.646 120.863 120.300 -0.137 0.000 2.497 257 Y HA -0.077 4.471 4.550 -0.003 0.000 0.292 257 Y C 2.229 178.105 175.900 -0.041 0.000 1.137 257 Y CA 1.336 59.359 58.100 -0.128 0.000 1.285 257 Y CB -0.480 37.865 38.460 -0.192 0.000 0.991 257 Y HN 0.116 nan 8.280 nan 0.000 0.556 258 K N -0.010 120.037 120.400 -0.589 0.000 2.365 258 K HA -0.107 4.211 4.320 -0.003 0.000 0.197 258 K C -0.107 176.580 176.600 0.145 0.000 1.042 258 K CA -0.044 55.948 56.287 -0.491 0.000 0.987 258 K CB -0.250 31.715 32.500 -0.892 0.000 0.779 258 K HN 0.280 nan 8.250 nan 0.000 0.484 259 Y N 3.013 123.487 120.300 0.289 0.000 2.831 259 Y HA -0.120 4.428 4.550 -0.003 0.000 0.378 259 Y C -1.890 174.079 175.900 0.116 0.000 1.332 259 Y CA -1.922 56.350 58.100 0.287 0.000 1.693 259 Y CB 0.326 38.892 38.460 0.177 0.000 1.191 259 Y HN 0.063 nan 8.280 nan 0.000 0.516 260 P HA -0.049 nan 4.420 nan 0.000 0.214 260 P C 0.887 177.813 177.300 -0.623 0.000 1.163 260 P CA 2.369 65.225 63.100 -0.407 0.000 0.883 260 P CB -0.008 31.522 31.700 -0.283 0.000 0.788 261 G N -0.557 107.547 108.800 -1.160 0.000 2.182 261 G HA2 -0.289 3.668 3.960 -0.003 0.000 0.248 261 G HA3 -0.289 3.668 3.960 -0.003 0.000 0.248 261 G C 0.008 174.756 174.900 -0.252 0.000 1.042 261 G CA -0.149 44.546 45.100 -0.674 0.000 0.775 261 G HN 0.453 nan 8.290 nan 0.000 0.501 262 K N 0.158 120.410 120.400 -0.246 0.000 2.339 262 K HA 0.469 4.787 4.320 -0.003 0.000 0.286 262 K C 1.561 178.122 176.600 -0.066 0.000 1.050 262 K CA 0.832 57.043 56.287 -0.127 0.000 0.956 262 K CB 0.075 32.503 32.500 -0.120 0.000 0.990 262 K HN 1.376 nan 8.250 nan 0.000 0.475 263 G N 2.824 111.602 108.800 -0.036 0.000 2.159 263 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.256 263 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.256 263 G C 0.078 174.985 174.900 0.011 0.000 0.977 263 G CA -0.019 45.075 45.100 -0.010 0.000 0.652 263 G HN 0.655 nan 8.290 nan 0.000 0.531 264 c N 2.956 121.567 118.600 0.018 0.000 2.593 264 c HA 0.591 5.159 4.570 -0.003 0.000 0.409 264 c C -0.607 173.507 174.090 0.041 0.000 1.304 264 c CA -1.053 55.307 56.329 0.051 0.000 2.007 264 c CB 0.626 43.189 42.510 0.089 0.000 2.614 264 c HN 0.536 nan 8.230 nan 0.000 0.585 265 P HA 0.304 nan 4.420 nan 0.000 0.284 265 P C -0.976 176.349 177.300 0.041 0.000 1.253 265 P CA -0.259 62.872 63.100 0.052 0.000 0.800 265 P CB 0.529 32.258 31.700 0.048 0.000 0.961 266 L N 2.774 124.025 121.223 0.045 0.000 2.477 266 L HA 0.235 4.572 4.340 -0.003 0.000 0.272 266 L C 0.759 177.645 176.870 0.027 0.000 1.157 266 L CA -0.147 54.714 54.840 0.035 0.000 0.889 266 L CB 0.143 42.225 42.059 0.038 0.000 1.158 266 L HN 0.252 nan 8.230 nan 0.000 0.473 267 V N 1.739 121.665 119.914 0.020 0.000 3.078 267 V HA 0.668 4.786 4.120 -0.003 0.000 0.311 267 V C -2.425 173.677 176.094 0.012 0.000 1.138 267 V CA -2.057 60.252 62.300 0.016 0.000 1.007 267 V CB 1.268 33.100 31.823 0.016 0.000 1.045 267 V HN 0.586 nan 8.190 nan 0.000 0.432 268 P HA 0.614 nan 4.420 nan 0.000 0.267 268 P C -0.681 176.623 177.300 0.006 0.000 1.205 268 P CA 0.018 63.123 63.100 0.008 0.000 0.765 268 P CB 0.675 32.379 31.700 0.007 0.000 0.828 269 R N 0.000 120.503 120.500 0.005 0.000 2.786 269 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 269 R CA 0.000 56.102 56.100 0.004 0.000 0.921 269 R CB 0.000 30.302 30.300 0.003 0.000 0.687 269 R HN 0.000 nan 8.270 nan 0.000 0.535