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 3jse_1_G DATA FIRST_RESID 7 DATA SEQUENCE AYDRAITVFS PDGRLFQVEY AREAVKKGST ALGMKFANGV LLISDKKVRS DATA SEQUENCE RLIEQNSIEK IQLIDDYVAA VTSGLVADAR VLVDFARISA QQEKVTYGSL DATA SEQUENCE VNIENLVKRV ADQMQQYTQY GGVRPYGVSL IFAGIDQIGP RLFDCDPAGT DATA SEQUENCE INEYKATAIG SGKDAVVSFL EREYKENLPE KEAVTLGIKA LKSSLEEGEE DATA SEQUENCE LKAPEIASIT VGNKYRIYDQ EEVKKFL 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.341 177.584 -0.405 0.000 1.274 7 A CA 0.000 51.795 52.037 -0.403 0.000 0.836 7 A CB 0.000 18.628 19.000 -0.620 0.000 0.831 8 Y N 1.557 121.858 120.300 0.002 0.000 2.596 8 Y HA 0.377 4.927 4.550 0.000 0.000 0.316 8 Y C 1.192 177.126 175.900 0.058 0.000 1.156 8 Y CA 0.636 58.765 58.100 0.049 0.000 1.300 8 Y CB 0.211 38.737 38.460 0.110 0.000 1.130 8 Y HN 0.469 nan 8.280 nan 0.000 0.518 9 D N -0.585 119.858 120.400 0.071 0.000 2.469 9 D HA 0.139 4.779 4.640 0.000 0.000 0.213 9 D C 1.475 177.797 176.300 0.037 0.000 1.135 9 D CA 0.377 54.396 54.000 0.032 0.000 0.834 9 D CB 0.425 41.225 40.800 0.001 0.000 1.009 9 D HN 0.122 nan 8.370 nan 0.000 0.507 10 R N -0.558 119.959 120.500 0.028 0.000 2.549 10 R HA 0.568 4.908 4.340 0.000 0.000 0.344 10 R C -0.768 175.540 176.300 0.013 0.000 0.979 10 R CA 0.041 56.158 56.100 0.029 0.000 1.140 10 R CB 1.514 31.821 30.300 0.012 0.000 1.377 10 R HN 0.016 nan 8.270 nan 0.000 0.541 11 A N 0.095 122.915 122.820 -0.001 0.000 2.488 11 A HA 0.271 4.591 4.320 0.000 0.000 0.298 11 A C 0.017 177.571 177.584 -0.049 0.000 1.044 11 A CA -0.620 51.407 52.037 -0.018 0.000 0.693 11 A CB 0.910 19.900 19.000 -0.016 0.000 1.272 11 A HN 0.136 nan 8.150 nan 0.000 0.402 12 I N 2.111 122.645 120.570 -0.059 0.000 2.530 12 I HA -0.154 4.016 4.170 0.000 0.000 0.257 12 I C 2.279 178.305 176.117 -0.152 0.000 1.179 12 I CA 2.706 63.949 61.300 -0.096 0.000 1.440 12 I CB 0.089 38.050 38.000 -0.065 0.000 1.087 12 I HN 0.755 nan 8.210 nan 0.000 0.440 13 T N -2.965 111.515 114.554 -0.123 0.000 3.169 13 T HA 0.204 4.554 4.350 0.000 0.000 0.250 13 T C 0.479 175.089 174.700 -0.149 0.000 1.111 13 T CA -0.141 61.870 62.100 -0.147 0.000 1.010 13 T CB -0.658 68.156 68.868 -0.090 0.000 0.984 13 T HN -0.051 nan 8.240 nan 0.000 0.537 14 V N 2.222 122.054 119.914 -0.136 0.000 2.370 14 V HA 0.472 4.592 4.120 0.000 0.000 0.283 14 V C -0.449 175.594 176.094 -0.085 0.000 1.023 14 V CA -1.234 61.046 62.300 -0.033 0.000 0.857 14 V CB 0.502 32.368 31.823 0.071 0.000 0.985 14 V HN 0.305 nan 8.190 nan 0.000 0.443 15 F N 3.004 122.972 119.950 0.030 0.000 2.389 15 F HA 0.393 4.920 4.527 -0.000 0.000 0.337 15 F C 1.233 177.021 175.800 -0.020 0.000 1.112 15 F CA 0.182 58.174 58.000 -0.013 0.000 1.192 15 F CB 1.396 40.365 39.000 -0.051 0.000 1.185 15 F HN 0.607 nan 8.300 nan 0.000 0.552 16 S N 2.778 118.577 115.700 0.166 0.000 2.614 16 S HA 0.309 4.779 4.470 0.000 0.000 0.265 16 S C -1.985 172.489 174.600 -0.210 0.000 1.303 16 S CA -1.088 57.053 58.200 -0.098 0.000 1.000 16 S CB 1.198 64.526 63.200 0.214 0.000 0.935 16 S HN 0.382 nan 8.310 nan 0.000 0.551 17 P HA 0.000 nan 4.420 nan 0.000 0.222 17 P C 0.206 177.434 177.300 -0.120 0.000 1.147 17 P CA 0.985 63.935 63.100 -0.250 0.000 0.790 17 P CB -0.057 31.488 31.700 -0.258 0.000 0.780 18 D N -1.463 118.899 120.400 -0.064 0.000 2.328 18 D HA 0.157 4.797 4.640 0.000 0.000 0.226 18 D C 1.166 177.443 176.300 -0.038 0.000 1.066 18 D CA 0.571 54.552 54.000 -0.032 0.000 0.861 18 D CB -0.534 40.273 40.800 0.012 0.000 0.912 18 D HN 0.072 nan 8.370 nan 0.000 0.521 19 G N 1.481 110.264 108.800 -0.028 0.000 2.248 19 G HA2 -0.303 3.657 3.960 0.000 0.000 0.263 19 G HA3 -0.303 3.657 3.960 0.000 0.000 0.263 19 G C 0.061 175.057 174.900 0.161 0.000 1.082 19 G CA -0.354 44.746 45.100 0.000 0.000 0.863 19 G HN 0.273 nan 8.290 nan 0.000 0.495 20 R N -1.180 119.385 120.500 0.108 0.000 2.832 20 R HA 0.732 5.072 4.340 0.000 0.000 0.271 20 R C 0.068 176.224 176.300 -0.240 0.000 0.996 20 R CA -0.991 55.011 56.100 -0.163 0.000 0.977 20 R CB 1.406 31.369 30.300 -0.562 0.000 1.168 20 R HN 0.158 nan 8.270 nan 0.000 0.482 21 L N 3.180 124.177 121.223 -0.376 0.000 2.387 21 L HA 0.285 4.625 4.340 0.000 0.000 0.259 21 L C 0.257 176.890 176.870 -0.395 0.000 1.050 21 L CA -0.284 54.333 54.840 -0.371 0.000 0.922 21 L CB 0.446 42.288 42.059 -0.361 0.000 1.280 21 L HN 0.663 nan 8.230 nan 0.000 0.449 22 F N 0.552 120.349 119.950 -0.254 0.000 2.126 22 F HA -0.242 4.285 4.527 0.000 0.000 0.299 22 F C 2.534 177.903 175.800 -0.720 0.000 1.096 22 F CA 1.338 59.053 58.000 -0.476 0.000 1.255 22 F CB -0.089 38.594 39.000 -0.528 0.000 0.997 22 F HN 0.475 nan 8.300 nan 0.000 0.479 23 Q N 0.424 120.023 119.800 -0.334 0.000 2.197 23 Q HA -0.149 4.191 4.340 0.000 0.000 0.207 23 Q C 2.107 178.052 176.000 -0.092 0.000 0.984 23 Q CA 1.554 57.227 55.803 -0.217 0.000 0.869 23 Q CB -0.490 28.195 28.738 -0.088 0.000 0.906 23 Q HN 0.296 nan 8.270 nan 0.000 0.426 24 V N 0.085 119.930 119.914 -0.115 0.000 2.379 24 V HA -0.185 3.935 4.120 0.000 0.000 0.245 24 V C 1.909 178.000 176.094 -0.004 0.000 1.044 24 V CA 1.892 64.165 62.300 -0.046 0.000 1.036 24 V CB -0.461 31.317 31.823 -0.074 0.000 0.664 24 V HN 0.390 nan 8.190 nan 0.000 0.453 25 E N -0.764 119.403 120.200 -0.054 0.000 2.160 25 E HA -0.213 4.137 4.350 0.000 0.000 0.195 25 E C 2.104 178.853 176.600 0.249 0.000 0.991 25 E CA 1.596 58.026 56.400 0.050 0.000 0.810 25 E CB -0.209 29.490 29.700 -0.000 0.000 0.742 25 E HN 0.727 nan 8.360 nan 0.000 0.466 26 Y N 0.021 120.370 120.300 0.081 0.000 2.263 26 Y HA -0.139 4.411 4.550 0.000 0.000 0.292 26 Y C 2.593 178.523 175.900 0.048 0.000 1.130 26 Y CA -0.011 58.132 58.100 0.073 0.000 1.179 26 Y CB -0.048 38.459 38.460 0.078 0.000 0.998 26 Y HN 0.108 nan 8.280 nan 0.000 0.532 27 A N 0.991 123.939 122.820 0.213 0.000 1.940 27 A HA -0.247 4.073 4.320 0.000 0.000 0.219 27 A C 2.075 179.721 177.584 0.105 0.000 1.176 27 A CA 1.671 53.785 52.037 0.128 0.000 0.631 27 A CB -0.638 18.419 19.000 0.096 0.000 0.814 27 A HN 0.415 nan 8.150 nan 0.000 0.446 28 R N -0.435 120.129 120.500 0.106 0.000 2.193 28 R HA -0.086 4.254 4.340 0.000 0.000 0.229 28 R C 1.745 178.092 176.300 0.077 0.000 1.110 28 R CA 1.165 57.315 56.100 0.083 0.000 0.988 28 R CB -0.136 30.210 30.300 0.077 0.000 0.871 28 R HN 0.507 nan 8.270 nan 0.000 0.458 29 E N 0.500 120.757 120.200 0.094 0.000 2.152 29 E HA -0.080 4.270 4.350 0.000 0.000 0.192 29 E C 1.976 178.599 176.600 0.038 0.000 0.983 29 E CA 1.006 57.442 56.400 0.060 0.000 0.818 29 E CB -0.089 29.640 29.700 0.048 0.000 0.758 29 E HN 0.337 nan 8.360 nan 0.000 0.467 30 A N 1.150 123.997 122.820 0.045 0.000 1.940 30 A HA -0.148 4.172 4.320 0.000 0.000 0.219 30 A C 2.546 180.145 177.584 0.024 0.000 1.176 30 A CA 1.331 53.386 52.037 0.031 0.000 0.631 30 A CB -0.614 18.410 19.000 0.040 0.000 0.814 30 A HN 0.139 nan 8.150 nan 0.000 0.446 31 V N 0.167 120.098 119.914 0.029 0.000 2.490 31 V HA -0.264 3.856 4.120 0.000 0.000 0.250 31 V C 2.260 178.357 176.094 0.006 0.000 1.061 31 V CA 2.224 64.534 62.300 0.016 0.000 1.064 31 V CB -0.703 31.132 31.823 0.020 0.000 0.670 31 V HN 0.561 nan 8.190 nan 0.000 0.461 32 K N 0.219 120.625 120.400 0.011 0.000 2.283 32 K HA -0.101 4.219 4.320 0.000 0.000 0.202 32 K C 1.888 178.487 176.600 -0.002 0.000 1.048 32 K CA 0.844 57.134 56.287 0.005 0.000 0.948 32 K CB -0.141 32.366 32.500 0.011 0.000 0.742 32 K HN 0.469 nan 8.250 nan 0.000 0.458 33 K N 0.762 121.162 120.400 -0.001 0.000 2.486 33 K HA 0.020 4.340 4.320 0.000 0.000 0.194 33 K C 1.030 177.625 176.600 -0.010 0.000 1.033 33 K CA 0.108 56.392 56.287 -0.005 0.000 1.004 33 K CB 0.322 32.820 32.500 -0.004 0.000 0.798 33 K HN 0.101 nan 8.250 nan 0.000 0.495 34 G N 0.730 109.523 108.800 -0.012 0.000 2.537 34 G HA2 0.124 4.084 3.960 0.000 0.000 0.273 34 G HA3 0.124 4.084 3.960 0.000 0.000 0.273 34 G C -0.367 174.518 174.900 -0.025 0.000 1.189 34 G CA -0.561 44.528 45.100 -0.019 0.000 0.881 34 G HN -0.011 nan 8.290 nan 0.000 0.535 35 S N -0.488 115.195 115.700 -0.030 0.000 2.563 35 S HA 0.186 4.657 4.470 0.000 0.000 0.284 35 S C 0.805 175.379 174.600 -0.043 0.000 1.331 35 S CA -0.022 58.157 58.200 -0.035 0.000 1.047 35 S CB 0.525 63.702 63.200 -0.037 0.000 0.859 35 S HN 0.627 nan 8.310 nan 0.000 0.514 36 T N 3.074 117.600 114.554 -0.047 0.000 2.884 36 T HA 0.537 4.887 4.350 0.000 0.000 0.298 36 T C 0.167 174.826 174.700 -0.067 0.000 0.998 36 T CA -0.253 61.814 62.100 -0.056 0.000 1.124 36 T CB 0.737 69.571 68.868 -0.056 0.000 0.931 36 T HN 0.740 nan 8.240 nan 0.000 0.531 37 A N 2.633 125.407 122.820 -0.076 0.000 2.566 37 A HA 0.885 5.205 4.320 0.000 0.000 0.292 37 A C -1.365 176.163 177.584 -0.094 0.000 1.112 37 A CA -0.981 51.005 52.037 -0.085 0.000 0.707 37 A CB 1.287 20.235 19.000 -0.087 0.000 1.302 37 A HN 0.838 nan 8.150 nan 0.000 0.409 38 L N -1.798 119.368 121.223 -0.095 0.000 2.469 38 L HA 1.040 5.380 4.340 0.000 0.000 0.256 38 L C -0.155 176.666 176.870 -0.081 0.000 1.006 38 L CA -0.223 54.558 54.840 -0.099 0.000 0.832 38 L CB 1.562 43.566 42.059 -0.092 0.000 1.421 38 L HN 1.216 nan 8.230 nan 0.000 0.410 39 G N 1.159 109.910 108.800 -0.081 0.000 2.574 39 G HA2 0.813 4.773 3.960 0.000 0.000 0.299 39 G HA3 0.813 4.773 3.960 0.000 0.000 0.299 39 G C -1.292 173.591 174.900 -0.029 0.000 1.298 39 G CA -0.595 44.484 45.100 -0.034 0.000 0.952 39 G HN 1.196 nan 8.290 nan 0.000 0.477 40 M N -0.223 119.401 119.600 0.041 0.000 2.471 40 M HA 0.584 5.064 4.480 0.000 0.000 0.284 40 M C -1.665 174.735 176.300 0.167 0.000 1.203 40 M CA -0.963 54.379 55.300 0.069 0.000 0.915 40 M CB 2.261 34.945 32.600 0.140 0.000 1.734 40 M HN 0.284 nan 8.290 nan 0.000 0.485 41 K N 2.471 122.957 120.400 0.143 0.000 2.218 41 K HA 0.661 4.981 4.320 0.000 0.000 0.276 41 K C -1.101 175.672 176.600 0.288 0.000 1.022 41 K CA -0.150 56.200 56.287 0.106 0.000 0.946 41 K CB 0.861 33.395 32.500 0.057 0.000 1.000 41 K HN 0.588 nan 8.250 nan 0.000 0.468 42 F N -1.091 118.929 119.950 0.118 0.000 2.790 42 F HA 0.628 5.155 4.527 0.000 0.000 0.337 42 F C -0.808 175.021 175.800 0.049 0.000 1.163 42 F CA -1.714 56.334 58.000 0.081 0.000 0.997 42 F CB 0.248 39.288 39.000 0.066 0.000 1.437 42 F HN 0.413 nan 8.300 nan 0.000 0.512 43 A N 1.392 124.430 122.820 0.364 0.000 2.540 43 A HA 0.173 4.493 4.320 0.000 0.000 0.264 43 A C 0.309 177.920 177.584 0.045 0.000 1.080 43 A CA 0.651 52.792 52.037 0.174 0.000 0.776 43 A CB -1.977 17.147 19.000 0.207 0.000 1.011 43 A HN 0.955 nan 8.150 nan 0.000 0.514 44 N N 0.266 118.918 118.700 -0.079 0.000 2.721 44 N HA -0.178 4.562 4.740 0.000 0.000 0.249 44 N C 0.273 175.607 175.510 -0.292 0.000 1.072 44 N CA 1.189 54.165 53.050 -0.123 0.000 0.710 44 N CB -0.843 37.631 38.487 -0.020 0.000 0.993 44 N HN 1.362 nan 8.380 nan 0.000 0.547 45 G N -1.925 106.475 108.800 -0.666 0.000 2.495 45 G HA2 0.601 4.561 3.960 0.000 0.000 0.294 45 G HA3 0.601 4.561 3.960 0.000 0.000 0.294 45 G C -1.873 172.381 174.900 -1.077 0.000 1.397 45 G CA -0.056 44.489 45.100 -0.925 0.000 0.790 45 G HN 0.394 nan 8.290 nan 0.000 0.486 46 V N -0.318 119.225 119.914 -0.618 0.000 2.971 46 V HA 0.851 4.971 4.120 0.000 0.000 0.309 46 V C -1.447 174.716 176.094 0.115 0.000 1.130 46 V CA -0.559 61.623 62.300 -0.198 0.000 0.964 46 V CB 1.905 33.682 31.823 -0.078 0.000 1.029 46 V HN 1.565 nan 8.190 nan 0.000 0.427 47 L N 4.201 125.562 121.223 0.230 0.000 2.376 47 L HA 0.864 5.204 4.340 0.000 0.000 0.258 47 L C -1.528 175.406 176.870 0.107 0.000 1.013 47 L CA -0.646 54.315 54.840 0.202 0.000 0.822 47 L CB 2.026 44.195 42.059 0.183 0.000 1.388 47 L HN 0.563 nan 8.230 nan 0.000 0.413 48 L N 1.974 123.231 121.223 0.058 0.000 2.370 48 L HA 0.711 5.051 4.340 0.000 0.000 0.266 48 L C -0.972 175.845 176.870 -0.088 0.000 1.002 48 L CA -0.542 54.294 54.840 -0.007 0.000 0.818 48 L CB 2.322 44.384 42.059 0.006 0.000 1.325 48 L HN 0.609 nan 8.230 nan 0.000 0.418 49 I N 0.981 121.489 120.570 -0.103 0.000 2.619 49 I HA 0.411 4.581 4.170 0.000 0.000 0.292 49 I C -0.683 175.370 176.117 -0.107 0.000 1.100 49 I CA -0.246 60.974 61.300 -0.135 0.000 1.043 49 I CB 2.345 40.252 38.000 -0.155 0.000 1.239 49 I HN 0.430 nan 8.210 nan 0.000 0.420 50 S N 3.346 118.987 115.700 -0.100 0.000 2.547 50 S HA 0.381 4.851 4.470 0.000 0.000 0.281 50 S C -0.940 173.617 174.600 -0.072 0.000 1.118 50 S CA -0.589 57.561 58.200 -0.083 0.000 0.947 50 S CB 1.567 64.721 63.200 -0.078 0.000 1.053 50 S HN 0.630 nan 8.310 nan 0.000 0.482 51 D N 2.132 122.493 120.400 -0.066 0.000 2.393 51 D HA 0.446 5.086 4.640 0.000 0.000 0.246 51 D C -0.537 175.737 176.300 -0.045 0.000 1.275 51 D CA 0.251 54.218 54.000 -0.053 0.000 0.979 51 D CB 0.522 41.291 40.800 -0.051 0.000 1.101 51 D HN 0.648 nan 8.370 nan 0.000 0.505 52 K N -0.151 120.228 120.400 -0.036 0.000 2.606 52 K HA 0.300 4.620 4.320 0.000 0.000 0.259 52 K C -0.951 175.635 176.600 -0.023 0.000 1.001 52 K CA -0.931 55.338 56.287 -0.030 0.000 0.881 52 K CB 1.008 33.491 32.500 -0.028 0.000 1.288 52 K HN 0.043 nan 8.250 nan 0.000 0.452 53 K N 1.950 122.337 120.400 -0.022 0.000 2.473 53 K HA 0.001 4.321 4.320 0.000 0.000 0.277 53 K C -0.356 176.236 176.600 -0.015 0.000 1.052 53 K CA 0.126 56.403 56.287 -0.017 0.000 1.114 53 K CB 0.361 32.852 32.500 -0.016 0.000 0.869 53 K HN 0.375 nan 8.250 nan 0.000 0.481 54 V N 5.273 125.180 119.914 -0.012 0.000 2.239 54 V HA 0.114 4.234 4.120 0.000 0.000 0.267 54 V C 1.367 177.456 176.094 -0.008 0.000 1.056 54 V CA -0.604 61.691 62.300 -0.009 0.000 0.830 54 V CB 0.761 32.579 31.823 -0.008 0.000 1.090 54 V HN 0.725 nan 8.190 nan 0.000 0.459 55 R N 1.577 122.073 120.500 -0.008 0.000 2.276 55 R HA -0.086 4.254 4.340 0.000 0.000 0.243 55 R C 0.776 177.073 176.300 -0.005 0.000 1.161 55 R CA 1.286 57.382 56.100 -0.007 0.000 1.007 55 R CB 0.169 30.465 30.300 -0.006 0.000 0.867 55 R HN 0.724 nan 8.270 nan 0.000 0.472 56 S N -2.670 113.027 115.700 -0.005 0.000 2.683 56 S HA 0.146 4.616 4.470 0.000 0.000 0.264 56 S C -0.391 174.207 174.600 -0.003 0.000 1.066 56 S CA -0.418 57.780 58.200 -0.003 0.000 0.846 56 S CB 0.398 63.596 63.200 -0.003 0.000 1.114 56 S HN 0.314 nan 8.310 nan 0.000 0.476 57 R N 0.957 121.456 120.500 -0.002 0.000 2.362 57 R HA 0.493 4.833 4.340 0.000 0.000 0.227 57 R C 1.208 177.507 176.300 -0.001 0.000 0.905 57 R CA 0.398 56.497 56.100 -0.001 0.000 1.067 57 R CB -0.439 29.860 30.300 -0.001 0.000 1.078 57 R HN 0.463 nan 8.270 nan 0.000 0.516 58 L N 0.558 121.781 121.223 -0.002 0.000 2.558 58 L HA 0.231 4.571 4.340 0.000 0.000 0.225 58 L C 0.540 177.409 176.870 -0.002 0.000 1.128 58 L CA -0.100 54.739 54.840 -0.001 0.000 0.868 58 L CB -0.114 41.944 42.059 -0.001 0.000 1.006 58 L HN 0.190 nan 8.230 nan 0.000 0.454 59 I N 0.491 121.059 120.570 -0.002 0.000 2.882 59 I HA 0.009 4.179 4.170 0.000 0.000 0.286 59 I C 0.750 176.866 176.117 -0.002 0.000 1.139 59 I CA 0.301 61.599 61.300 -0.003 0.000 1.379 59 I CB 0.667 38.664 38.000 -0.004 0.000 1.410 59 I HN 0.056 nan 8.210 nan 0.000 0.594 60 E N 4.796 124.995 120.200 -0.002 0.000 2.081 60 E HA 0.060 4.410 4.350 0.000 0.000 0.281 60 E C 0.687 177.285 176.600 -0.003 0.000 0.986 60 E CA -0.332 56.067 56.400 -0.002 0.000 0.796 60 E CB 1.504 31.203 29.700 -0.002 0.000 1.085 60 E HN 0.444 nan 8.360 nan 0.000 0.398 61 Q N 3.679 123.478 119.800 -0.001 0.000 2.002 61 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 61 Q C 0.382 176.380 176.000 -0.002 0.000 0.988 61 Q CA 1.494 57.296 55.803 -0.002 0.000 0.843 61 Q CB 0.012 28.751 28.738 0.001 0.000 0.908 61 Q HN 0.427 nan 8.270 nan 0.000 0.420 62 N N 0.721 119.421 118.700 -0.000 0.000 2.747 62 N HA 0.019 4.759 4.740 0.000 0.000 0.252 62 N C -0.820 174.688 175.510 -0.003 0.000 1.352 62 N CA 0.160 53.210 53.050 0.000 0.000 0.960 62 N CB 0.099 38.588 38.487 0.003 0.000 1.303 62 N HN -0.036 nan 8.380 nan 0.000 0.518 63 S N -0.535 115.161 115.700 -0.006 0.000 2.565 63 S HA 0.497 4.967 4.470 0.000 0.000 0.269 63 S C -0.997 173.596 174.600 -0.011 0.000 1.153 63 S CA -0.953 57.242 58.200 -0.008 0.000 0.835 63 S CB 0.545 63.742 63.200 -0.006 0.000 1.122 63 S HN 0.154 nan 8.310 nan 0.000 0.462 64 I N 2.305 122.868 120.570 -0.013 0.000 3.642 64 I HA -0.172 3.998 4.170 0.000 0.000 0.126 64 I C -0.117 175.987 176.117 -0.022 0.000 1.001 64 I CA 0.904 62.194 61.300 -0.016 0.000 2.743 64 I CB -0.741 37.251 38.000 -0.013 0.000 1.244 64 I HN 0.411 nan 8.210 nan 0.000 0.343 65 E N 6.366 126.550 120.200 -0.028 0.000 2.301 65 E HA 0.240 4.590 4.350 0.000 0.000 0.275 65 E C 1.104 177.676 176.600 -0.046 0.000 1.030 65 E CA -0.597 55.782 56.400 -0.035 0.000 0.852 65 E CB 0.901 30.579 29.700 -0.037 0.000 1.060 65 E HN 0.309 nan 8.360 nan 0.000 0.401 66 K N 1.122 121.492 120.400 -0.051 0.000 2.167 66 K HA 0.148 4.468 4.320 0.000 0.000 0.203 66 K C 0.777 177.328 176.600 -0.083 0.000 1.052 66 K CA 0.521 56.770 56.287 -0.063 0.000 0.956 66 K CB 0.218 32.682 32.500 -0.060 0.000 0.735 66 K HN 0.485 nan 8.250 nan 0.000 0.451 67 I N 2.837 123.357 120.570 -0.083 0.000 2.325 67 I HA 0.059 4.229 4.170 0.000 0.000 0.291 67 I C -0.042 176.008 176.117 -0.112 0.000 1.019 67 I CA -0.210 61.026 61.300 -0.107 0.000 1.302 67 I CB 1.052 38.990 38.000 -0.102 0.000 1.401 67 I HN -0.045 nan 8.210 nan 0.000 0.485 68 Q N 6.915 126.635 119.800 -0.134 0.000 2.340 68 Q HA 0.507 4.847 4.340 0.000 0.000 0.268 68 Q C -0.813 175.097 176.000 -0.150 0.000 1.031 68 Q CA -0.861 54.871 55.803 -0.117 0.000 0.804 68 Q CB 3.231 31.914 28.738 -0.091 0.000 1.286 68 Q HN 0.588 nan 8.270 nan 0.000 0.448 69 L N 3.252 124.386 121.223 -0.148 0.000 2.410 69 L HA 0.118 4.458 4.340 0.000 0.000 0.273 69 L C 1.228 178.055 176.870 -0.073 0.000 1.152 69 L CA -0.221 54.520 54.840 -0.166 0.000 0.855 69 L CB 0.412 42.381 42.059 -0.149 0.000 1.129 69 L HN 0.575 nan 8.230 nan 0.000 0.463 70 I N 0.814 121.366 120.570 -0.030 0.000 2.628 70 I HA 0.038 4.208 4.170 0.000 0.000 0.255 70 I C 0.711 176.846 176.117 0.030 0.000 1.119 70 I CA 0.955 62.277 61.300 0.037 0.000 1.448 70 I CB -0.773 37.303 38.000 0.127 0.000 1.133 70 I HN 0.706 nan 8.210 nan 0.000 0.438 71 D N -1.138 119.284 120.400 0.037 0.000 3.009 71 D HA 0.070 4.710 4.640 0.000 0.000 0.318 71 D C 0.278 176.569 176.300 -0.016 0.000 1.273 71 D CA -0.365 53.651 54.000 0.027 0.000 1.001 71 D CB 0.392 41.239 40.800 0.078 0.000 1.411 71 D HN -0.301 nan 8.370 nan 0.000 0.577 72 D N -1.465 118.866 120.400 -0.115 0.000 2.264 72 D HA -0.037 4.603 4.640 0.000 0.000 0.208 72 D C 0.547 176.650 176.300 -0.328 0.000 0.966 72 D CA 1.193 54.997 54.000 -0.327 0.000 0.864 72 D CB -0.052 40.368 40.800 -0.633 0.000 0.933 72 D HN 0.395 nan 8.370 nan 0.000 0.499 73 Y N -0.802 119.626 120.300 0.212 0.000 2.531 73 Y HA 0.303 4.853 4.550 0.000 0.000 0.249 73 Y C 0.066 176.173 175.900 0.346 0.000 1.168 73 Y CA -0.386 57.863 58.100 0.248 0.000 1.226 73 Y CB 1.065 39.597 38.460 0.120 0.000 1.177 73 Y HN -0.324 nan 8.280 nan 0.000 0.527 74 V N 0.274 120.437 119.914 0.414 0.000 2.808 74 V HA 0.880 5.000 4.120 0.000 0.000 0.308 74 V C -0.474 175.682 176.094 0.103 0.000 1.099 74 V CA -1.154 61.352 62.300 0.344 0.000 0.920 74 V CB 1.534 33.511 31.823 0.256 0.000 1.014 74 V HN 0.096 nan 8.190 nan 0.000 0.425 75 A N 2.824 125.668 122.820 0.040 0.000 2.527 75 A HA 1.077 5.397 4.320 0.000 0.000 0.293 75 A C -0.675 176.874 177.584 -0.057 0.000 1.117 75 A CA -0.242 51.668 52.037 -0.212 0.000 0.723 75 A CB 2.122 20.687 19.000 -0.725 0.000 1.313 75 A HN 1.810 nan 8.150 nan 0.000 0.411 76 A N -0.153 122.562 122.820 -0.174 0.000 2.475 76 A HA 0.794 5.114 4.320 0.000 0.000 0.301 76 A C -0.594 176.837 177.584 -0.254 0.000 1.059 76 A CA -0.069 51.770 52.037 -0.329 0.000 0.710 76 A CB 1.351 20.016 19.000 -0.558 0.000 1.288 76 A HN 2.211 nan 8.150 nan 0.000 0.408 77 V N -0.600 119.161 119.914 -0.255 0.000 2.769 77 V HA 0.968 5.088 4.120 0.000 0.000 0.312 77 V C -0.115 175.860 176.094 -0.199 0.000 1.061 77 V CA 0.015 62.204 62.300 -0.185 0.000 0.931 77 V CB 1.239 32.982 31.823 -0.134 0.000 1.010 77 V HN 1.480 nan 8.190 nan 0.000 0.433 78 T N -0.169 114.297 114.554 -0.147 0.000 2.906 78 T HA 0.809 5.159 4.350 0.000 0.000 0.295 78 T C -0.476 174.174 174.700 -0.083 0.000 1.075 78 T CA -0.380 61.645 62.100 -0.126 0.000 1.005 78 T CB 1.805 70.602 68.868 -0.119 0.000 1.136 78 T HN 1.419 nan 8.240 nan 0.000 0.498 79 S N 0.001 115.663 115.700 -0.063 0.000 2.540 79 S HA 0.858 5.328 4.470 0.000 0.000 0.275 79 S C 0.072 174.659 174.600 -0.022 0.000 1.123 79 S CA 0.630 58.804 58.200 -0.042 0.000 0.907 79 S CB 0.885 64.059 63.200 -0.043 0.000 1.081 79 S HN 2.216 nan 8.310 nan 0.000 0.476 80 G N 2.539 111.331 108.800 -0.012 0.000 2.265 80 G HA2 0.001 3.961 3.960 0.000 0.000 0.246 80 G HA3 0.001 3.961 3.960 0.000 0.000 0.246 80 G C -1.437 173.468 174.900 0.007 0.000 1.299 80 G CA -0.620 44.482 45.100 0.003 0.000 1.117 80 G HN 0.994 nan 8.290 nan 0.000 0.485 81 L N 1.804 123.039 121.223 0.020 0.000 2.534 81 L HA 0.199 4.539 4.340 0.000 0.000 0.271 81 L C 2.369 179.250 176.870 0.018 0.000 1.178 81 L CA 0.194 55.046 54.840 0.021 0.000 0.907 81 L CB 0.896 42.975 42.059 0.033 0.000 1.164 81 L HN 0.846 nan 8.230 nan 0.000 0.482 82 V N 1.479 121.399 119.914 0.009 0.000 2.343 82 V HA -0.234 3.886 4.120 0.000 0.000 0.247 82 V C 2.284 178.386 176.094 0.012 0.000 1.051 82 V CA 1.658 63.961 62.300 0.004 0.000 1.036 82 V CB -0.946 30.875 31.823 -0.003 0.000 0.654 82 V HN 0.900 nan 8.190 nan 0.000 0.451 83 A N 0.827 123.659 122.820 0.020 0.000 1.877 83 A HA -0.238 4.082 4.320 0.000 0.000 0.216 83 A C 1.913 179.527 177.584 0.051 0.000 1.186 83 A CA 2.159 54.214 52.037 0.029 0.000 0.620 83 A CB -0.988 18.028 19.000 0.027 0.000 0.822 83 A HN 0.571 nan 8.150 nan 0.000 0.443 84 D N 0.157 120.599 120.400 0.070 0.000 2.104 84 D HA -0.102 4.538 4.640 0.000 0.000 0.194 84 D C 2.213 178.561 176.300 0.081 0.000 0.994 84 D CA 1.703 55.786 54.000 0.138 0.000 0.830 84 D CB -0.504 40.404 40.800 0.180 0.000 0.959 84 D HN 0.437 nan 8.370 nan 0.000 0.452 85 A N 0.687 123.526 122.820 0.032 0.000 1.902 85 A HA -0.210 4.110 4.320 0.000 0.000 0.217 85 A C 2.173 179.748 177.584 -0.015 0.000 1.181 85 A CA 1.736 53.764 52.037 -0.014 0.000 0.623 85 A CB -0.520 18.464 19.000 -0.026 0.000 0.818 85 A HN 0.142 nan 8.150 nan 0.000 0.443 86 R N -0.364 120.138 120.500 0.003 0.000 2.082 86 R HA -0.124 4.216 4.340 0.000 0.000 0.234 86 R C 1.987 178.299 176.300 0.021 0.000 1.136 86 R CA 1.984 58.088 56.100 0.007 0.000 0.935 86 R CB -0.600 29.708 30.300 0.012 0.000 0.842 86 R HN 0.269 nan 8.270 nan 0.000 0.430 87 V N 1.569 121.506 119.914 0.039 0.000 2.317 87 V HA -0.301 3.819 4.120 0.000 0.000 0.251 87 V C 2.400 178.512 176.094 0.029 0.000 1.065 87 V CA 1.954 64.290 62.300 0.060 0.000 1.049 87 V CB -0.416 31.470 31.823 0.106 0.000 0.651 87 V HN 0.367 nan 8.190 nan 0.000 0.450 88 L N -0.940 120.251 121.223 -0.054 0.000 2.056 88 L HA -0.123 4.217 4.340 0.000 0.000 0.207 88 L C 2.457 179.352 176.870 0.043 0.000 1.078 88 L CA 1.022 55.792 54.840 -0.118 0.000 0.749 88 L CB -0.547 41.357 42.059 -0.258 0.000 0.901 88 L HN 0.173 nan 8.230 nan 0.000 0.433 89 V N -0.141 119.788 119.914 0.025 0.000 2.392 89 V HA -0.314 3.806 4.120 0.000 0.000 0.249 89 V C 2.015 178.155 176.094 0.076 0.000 1.059 89 V CA 1.898 64.227 62.300 0.048 0.000 1.051 89 V CB -0.491 31.329 31.823 -0.005 0.000 0.658 89 V HN 0.485 nan 8.190 nan 0.000 0.455 90 D N -1.032 119.410 120.400 0.071 0.000 2.183 90 D HA -0.127 4.513 4.640 0.000 0.000 0.203 90 D C 1.927 178.276 176.300 0.081 0.000 0.969 90 D CA 0.999 55.036 54.000 0.063 0.000 0.842 90 D CB -0.042 40.788 40.800 0.050 0.000 0.957 90 D HN 0.499 nan 8.370 nan 0.000 0.484 91 F N 2.309 122.245 119.950 -0.023 0.000 2.102 91 F HA -0.183 4.344 4.527 0.000 0.000 0.298 91 F C 2.346 178.136 175.800 -0.017 0.000 1.105 91 F CA 1.593 59.575 58.000 -0.029 0.000 1.239 91 F CB -0.077 38.882 39.000 -0.067 0.000 0.991 91 F HN -0.100 nan 8.300 nan 0.000 0.474 92 A N 0.588 123.546 122.820 0.230 0.000 1.908 92 A HA -0.221 4.099 4.320 0.000 0.000 0.218 92 A C 2.279 179.871 177.584 0.012 0.000 1.181 92 A CA 1.969 54.099 52.037 0.155 0.000 0.627 92 A CB -0.751 18.419 19.000 0.283 0.000 0.818 92 A HN 0.484 nan 8.150 nan 0.000 0.445 93 R N -0.760 119.746 120.500 0.010 0.000 2.066 93 R HA 0.008 4.348 4.340 0.000 0.000 0.232 93 R C 2.040 178.296 176.300 -0.072 0.000 1.131 93 R CA 1.580 57.670 56.100 -0.017 0.000 0.955 93 R CB -0.475 29.823 30.300 -0.004 0.000 0.851 93 R HN 0.560 nan 8.270 nan 0.000 0.432 94 I N 0.094 120.592 120.570 -0.120 0.000 2.208 94 I HA -0.309 3.861 4.170 0.000 0.000 0.245 94 I C 2.516 178.498 176.117 -0.225 0.000 1.097 94 I CA 1.175 62.378 61.300 -0.162 0.000 1.363 94 I CB -0.273 37.616 38.000 -0.186 0.000 1.051 94 I HN 0.151 nan 8.210 nan 0.000 0.413 95 S N 0.155 115.646 115.700 -0.348 0.000 2.368 95 S HA -0.180 4.290 4.470 0.000 0.000 0.225 95 S C 2.237 176.743 174.600 -0.157 0.000 1.030 95 S CA 1.373 59.373 58.200 -0.333 0.000 0.999 95 S CB -0.247 62.695 63.200 -0.430 0.000 0.844 95 S HN 0.493 nan 8.310 nan 0.000 0.459 96 A N 1.234 123.992 122.820 -0.104 0.000 1.883 96 A HA -0.147 4.173 4.320 0.000 0.000 0.217 96 A C 2.191 179.759 177.584 -0.026 0.000 1.186 96 A CA 1.592 53.604 52.037 -0.042 0.000 0.624 96 A CB -0.740 18.256 19.000 -0.007 0.000 0.822 96 A HN 0.518 nan 8.150 nan 0.000 0.444 97 Q N -0.475 119.300 119.800 -0.040 0.000 2.119 97 Q HA -0.193 4.147 4.340 0.000 0.000 0.201 97 Q C 2.139 178.115 176.000 -0.039 0.000 0.972 97 Q CA 1.749 57.535 55.803 -0.029 0.000 0.847 97 Q CB -0.514 28.204 28.738 -0.033 0.000 0.903 97 Q HN 0.833 nan 8.270 nan 0.000 0.433 98 Q N 0.524 120.283 119.800 -0.068 0.000 2.096 98 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 98 Q C 2.011 177.981 176.000 -0.049 0.000 0.982 98 Q CA 1.699 57.459 55.803 -0.072 0.000 0.850 98 Q CB -0.073 28.607 28.738 -0.097 0.000 0.901 98 Q HN 0.456 nan 8.270 nan 0.000 0.422 99 E N 0.528 120.723 120.200 -0.009 0.000 2.106 99 E HA -0.192 4.158 4.350 0.000 0.000 0.192 99 E C 1.596 178.260 176.600 0.107 0.000 0.984 99 E CA 0.919 57.368 56.400 0.083 0.000 0.806 99 E CB 0.190 29.954 29.700 0.108 0.000 0.750 99 E HN 0.188 nan 8.360 nan 0.000 0.458 100 K N 0.031 120.465 120.400 0.057 0.000 2.097 100 K HA -0.081 4.239 4.320 0.000 0.000 0.205 100 K C 2.159 178.774 176.600 0.025 0.000 1.050 100 K CA 1.109 57.431 56.287 0.060 0.000 0.938 100 K CB 0.046 32.575 32.500 0.047 0.000 0.718 100 K HN 0.070 nan 8.250 nan 0.000 0.442 101 V N 1.389 121.293 119.914 -0.016 0.000 2.343 101 V HA -0.230 3.890 4.120 0.000 0.000 0.247 101 V C 2.147 178.183 176.094 -0.096 0.000 1.051 101 V CA 2.024 64.297 62.300 -0.045 0.000 1.036 101 V CB -0.559 31.232 31.823 -0.053 0.000 0.654 101 V HN 0.391 nan 8.190 nan 0.000 0.451 102 T N -0.898 113.550 114.554 -0.178 0.000 2.737 102 T HA -0.159 4.191 4.350 0.000 0.000 0.265 102 T C 1.524 175.957 174.700 -0.445 0.000 1.038 102 T CA 1.935 63.792 62.100 -0.405 0.000 1.144 102 T CB -0.250 68.184 68.868 -0.723 0.000 0.866 102 T HN 0.562 nan 8.240 nan 0.000 0.434 103 Y N -0.466 119.825 120.300 -0.016 0.000 2.426 103 Y HA 0.458 5.008 4.550 0.000 0.000 0.249 103 Y C 1.943 177.836 175.900 -0.011 0.000 1.103 103 Y CA -0.218 57.874 58.100 -0.014 0.000 1.256 103 Y CB 0.370 38.820 38.460 -0.017 0.000 1.208 103 Y HN 0.307 nan 8.280 nan 0.000 0.519 104 G N 0.587 109.458 108.800 0.119 0.000 2.195 104 G HA2 -0.224 3.736 3.960 0.000 0.000 0.246 104 G HA3 -0.224 3.736 3.960 0.000 0.000 0.246 104 G C 0.272 175.216 174.900 0.074 0.000 0.984 104 G CA 0.388 45.532 45.100 0.075 0.000 0.633 104 G HN 0.753 nan 8.290 nan 0.000 0.525 105 S N -1.831 113.927 115.700 0.096 0.000 2.643 105 S HA 0.637 5.107 4.470 0.000 0.000 0.266 105 S C -1.160 173.473 174.600 0.054 0.000 1.130 105 S CA -0.374 57.861 58.200 0.058 0.000 0.817 105 S CB 1.538 64.748 63.200 0.017 0.000 1.107 105 S HN 1.111 nan 8.310 nan 0.000 0.471 106 L N 2.775 124.011 121.223 0.022 0.000 2.371 106 L HA 0.469 4.809 4.340 0.000 0.000 0.262 106 L C 0.635 177.484 176.870 -0.035 0.000 1.054 106 L CA -0.487 54.356 54.840 0.004 0.000 0.924 106 L CB 0.764 42.840 42.059 0.029 0.000 1.295 106 L HN 0.764 nan 8.230 nan 0.000 0.441 107 V N 2.103 121.976 119.914 -0.068 0.000 2.343 107 V HA -0.130 3.990 4.120 0.000 0.000 0.247 107 V C 0.905 176.962 176.094 -0.062 0.000 1.051 107 V CA 1.383 63.636 62.300 -0.079 0.000 1.036 107 V CB -0.396 31.359 31.823 -0.112 0.000 0.654 107 V HN 0.720 nan 8.190 nan 0.000 0.451 108 N N -0.755 117.905 118.700 -0.067 0.000 2.540 108 N HA 0.317 5.057 4.740 0.000 0.000 0.275 108 N C 0.365 175.837 175.510 -0.063 0.000 1.053 108 N CA -0.267 52.755 53.050 -0.046 0.000 0.876 108 N CB 1.597 40.050 38.487 -0.056 0.000 1.284 108 N HN 0.130 nan 8.380 nan 0.000 0.518 109 I N 1.556 122.110 120.570 -0.028 0.000 2.423 109 I HA -0.226 3.944 4.170 0.000 0.000 0.254 109 I C 2.111 178.051 176.117 -0.295 0.000 1.151 109 I CA 0.898 62.147 61.300 -0.084 0.000 1.421 109 I CB 0.107 38.137 38.000 0.050 0.000 1.079 109 I HN 0.648 nan 8.210 nan 0.000 0.431 110 E N 1.274 121.290 120.200 -0.307 0.000 2.130 110 E HA -0.272 4.078 4.350 0.000 0.000 0.196 110 E C 1.744 178.097 176.600 -0.412 0.000 0.998 110 E CA 1.810 57.855 56.400 -0.591 0.000 0.806 110 E CB 0.008 29.567 29.700 -0.235 0.000 0.738 110 E HN 0.589 nan 8.360 nan 0.000 0.459 111 N N 0.185 118.739 118.700 -0.243 0.000 2.142 111 N HA -0.152 4.588 4.740 0.000 0.000 0.186 111 N C 1.722 177.117 175.510 -0.191 0.000 1.023 111 N CA 0.851 53.794 53.050 -0.178 0.000 0.852 111 N CB -0.206 38.210 38.487 -0.118 0.000 0.998 111 N HN 0.074 nan 8.380 nan 0.000 0.424 112 L N 0.939 122.032 121.223 -0.217 0.000 1.997 112 L HA -0.177 4.163 4.340 0.000 0.000 0.216 112 L C 1.807 178.463 176.870 -0.356 0.000 1.074 112 L CA 1.587 56.282 54.840 -0.242 0.000 0.763 112 L CB -0.695 41.210 42.059 -0.256 0.000 0.890 112 L HN 0.025 nan 8.230 nan 0.000 0.434 113 V N -0.291 119.293 119.914 -0.551 0.000 2.295 113 V HA -0.327 3.793 4.120 0.000 0.000 0.246 113 V C 2.612 178.509 176.094 -0.329 0.000 1.049 113 V CA 2.209 64.120 62.300 -0.649 0.000 1.024 113 V CB -0.755 30.595 31.823 -0.789 0.000 0.648 113 V HN 0.478 nan 8.190 nan 0.000 0.447 114 K N -0.229 120.011 120.400 -0.267 0.000 2.063 114 K HA -0.188 4.132 4.320 0.000 0.000 0.208 114 K C 2.388 178.949 176.600 -0.066 0.000 1.048 114 K CA 1.504 57.708 56.287 -0.138 0.000 0.928 114 K CB -0.275 32.156 32.500 -0.114 0.000 0.713 114 K HN 0.418 nan 8.250 nan 0.000 0.442 115 R N 0.456 120.928 120.500 -0.046 0.000 2.091 115 R HA -0.116 4.224 4.340 0.000 0.000 0.238 115 R C 2.317 178.696 176.300 0.133 0.000 1.136 115 R CA 1.375 57.514 56.100 0.065 0.000 0.959 115 R CB -0.489 29.861 30.300 0.084 0.000 0.856 115 R HN 0.040 nan 8.270 nan 0.000 0.437 116 V N 0.918 120.880 119.914 0.080 0.000 2.358 116 V HA -0.193 3.927 4.120 0.000 0.000 0.246 116 V C 2.440 178.474 176.094 -0.101 0.000 1.047 116 V CA 1.867 64.179 62.300 0.019 0.000 1.035 116 V CB -0.653 31.203 31.823 0.054 0.000 0.658 116 V HN 0.380 nan 8.190 nan 0.000 0.452 117 A N -0.267 122.519 122.820 -0.057 0.000 1.969 117 A HA -0.205 4.115 4.320 0.000 0.000 0.218 117 A C 1.951 179.518 177.584 -0.027 0.000 1.169 117 A CA 1.818 53.833 52.037 -0.036 0.000 0.635 117 A CB -0.466 18.523 19.000 -0.018 0.000 0.810 117 A HN 0.524 nan 8.150 nan 0.000 0.445 118 D N -0.985 119.404 120.400 -0.019 0.000 2.149 118 D HA -0.102 4.538 4.640 0.000 0.000 0.201 118 D C 2.064 178.371 176.300 0.012 0.000 0.972 118 D CA 1.504 55.514 54.000 0.016 0.000 0.835 118 D CB -0.337 40.486 40.800 0.037 0.000 0.966 118 D HN 0.506 nan 8.370 nan 0.000 0.476 119 Q N 0.226 119.970 119.800 -0.093 0.000 2.135 119 Q HA -0.098 4.242 4.340 0.000 0.000 0.204 119 Q C 2.000 177.941 176.000 -0.098 0.000 0.981 119 Q CA 1.414 57.095 55.803 -0.203 0.000 0.856 119 Q CB -0.179 28.118 28.738 -0.734 0.000 0.902 119 Q HN 0.275 nan 8.270 nan 0.000 0.425 120 M N -0.619 118.908 119.600 -0.121 0.000 2.156 120 M HA -0.129 4.351 4.480 0.000 0.000 0.264 120 M C 2.265 178.649 176.300 0.141 0.000 1.067 120 M CA 1.446 56.752 55.300 0.009 0.000 1.131 120 M CB -0.282 32.286 32.600 -0.054 0.000 1.368 120 M HN 0.268 nan 8.290 nan 0.000 0.416 121 Q N 1.074 120.934 119.800 0.100 0.000 2.084 121 Q HA -0.258 4.082 4.340 0.000 0.000 0.202 121 Q C 1.838 177.947 176.000 0.181 0.000 0.978 121 Q CA 1.870 57.742 55.803 0.115 0.000 0.844 121 Q CB -0.344 28.443 28.738 0.081 0.000 0.898 121 Q HN 0.630 nan 8.270 nan 0.000 0.426 122 Q N -0.802 119.143 119.800 0.241 0.000 2.152 122 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 122 Q C 0.963 177.207 176.000 0.407 0.000 0.985 122 Q CA 1.597 57.611 55.803 0.352 0.000 0.863 122 Q CB -0.129 28.798 28.738 0.316 0.000 0.904 122 Q HN 0.417 nan 8.270 nan 0.000 0.422 123 Y N -0.186 120.195 120.300 0.135 0.000 2.502 123 Y HA 0.041 4.591 4.550 0.000 0.000 0.295 123 Y C 1.644 177.571 175.900 0.045 0.000 1.193 123 Y CA 1.127 59.276 58.100 0.082 0.000 1.295 123 Y CB 0.307 38.777 38.460 0.016 0.000 1.059 123 Y HN 0.259 nan 8.280 nan 0.000 0.514 124 T N -3.977 110.677 114.554 0.167 0.000 3.176 124 T HA 0.137 4.487 4.350 0.000 0.000 0.263 124 T C 1.111 175.789 174.700 -0.037 0.000 1.021 124 T CA 0.102 62.229 62.100 0.044 0.000 0.905 124 T CB 0.278 69.161 68.868 0.026 0.000 1.057 124 T HN 0.373 nan 8.240 nan 0.000 0.558 125 Q N -0.648 119.134 119.800 -0.030 0.000 2.237 125 Q HA 0.307 4.647 4.340 0.000 0.000 0.254 125 Q C -0.986 174.788 176.000 -0.376 0.000 0.771 125 Q CA -0.281 55.386 55.803 -0.226 0.000 0.958 125 Q CB 0.898 29.456 28.738 -0.301 0.000 1.202 125 Q HN 0.641 nan 8.270 nan 0.000 0.492 126 Y N -0.026 120.222 120.300 -0.087 0.000 2.341 126 Y HA 0.588 5.138 4.550 0.000 0.000 0.337 126 Y C 0.759 176.588 175.900 -0.119 0.000 1.014 126 Y CA -0.715 57.324 58.100 -0.102 0.000 1.111 126 Y CB 1.632 40.016 38.460 -0.128 0.000 1.194 126 Y HN 0.044 nan 8.280 nan 0.000 0.462 127 G N 0.542 109.356 108.800 0.024 0.000 2.594 127 G HA2 0.392 4.352 3.960 0.000 0.000 0.243 127 G HA3 0.392 4.352 3.960 0.000 0.000 0.243 127 G C 0.856 175.744 174.900 -0.020 0.000 1.229 127 G CA 0.158 45.249 45.100 -0.014 0.000 0.843 127 G HN 1.236 nan 8.290 nan 0.000 0.578 128 G N -1.618 107.159 108.800 -0.040 0.000 2.195 128 G HA2 0.022 3.982 3.960 0.000 0.000 0.224 128 G HA3 0.022 3.982 3.960 0.000 0.000 0.224 128 G C 0.260 175.108 174.900 -0.087 0.000 0.990 128 G CA 0.742 45.810 45.100 -0.053 0.000 0.639 128 G HN 2.111 nan 8.290 nan 0.000 0.514 129 V N -1.635 118.210 119.914 -0.115 0.000 2.876 129 V HA 0.923 5.043 4.120 0.000 0.000 0.312 129 V C 0.072 176.124 176.094 -0.071 0.000 1.085 129 V CA -0.794 61.417 62.300 -0.147 0.000 0.945 129 V CB 1.620 33.204 31.823 -0.398 0.000 1.017 129 V HN 0.887 nan 8.190 nan 0.000 0.428 130 R N 2.314 122.797 120.500 -0.028 0.000 2.549 130 R HA 0.783 5.123 4.340 0.000 0.000 0.267 130 R C -2.721 173.596 176.300 0.027 0.000 1.045 130 R CA -1.677 54.422 56.100 -0.001 0.000 1.115 130 R CB 0.633 30.931 30.300 -0.003 0.000 1.121 130 R HN 0.492 nan 8.270 nan 0.000 0.543 131 P HA 0.018 nan 4.420 nan 0.000 0.272 131 P C -1.157 176.119 177.300 -0.041 0.000 1.240 131 P CA -0.191 62.940 63.100 0.051 0.000 0.791 131 P CB 0.196 31.946 31.700 0.083 0.000 0.978 132 Y N -0.258 120.044 120.300 0.004 0.000 2.465 132 Y HA 0.318 4.868 4.550 0.000 0.000 0.331 132 Y C 1.805 177.700 175.900 -0.007 0.000 1.102 132 Y CA 0.260 58.337 58.100 -0.037 0.000 1.358 132 Y CB -0.112 38.282 38.460 -0.110 0.000 1.213 132 Y HN 0.367 nan 8.280 nan 0.000 0.525 133 G N 3.520 112.396 108.800 0.127 0.000 3.343 133 G HA2 0.443 4.403 3.960 0.000 0.000 0.264 133 G HA3 0.443 4.403 3.960 0.000 0.000 0.264 133 G C -0.955 173.989 174.900 0.074 0.000 0.884 133 G CA -0.149 45.004 45.100 0.088 0.000 1.916 133 G HN 0.424 nan 8.290 nan 0.000 0.618 134 V N 0.025 119.984 119.914 0.075 0.000 2.888 134 V HA 0.588 4.708 4.120 0.000 0.000 0.309 134 V C -0.263 175.841 176.094 0.017 0.000 1.114 134 V CA -0.831 61.488 62.300 0.032 0.000 0.940 134 V CB 2.244 34.075 31.823 0.013 0.000 1.021 134 V HN 0.365 nan 8.190 nan 0.000 0.426 135 S N 3.180 118.877 115.700 -0.005 0.000 2.532 135 S HA 0.927 5.397 4.470 0.000 0.000 0.301 135 S C -1.042 173.526 174.600 -0.054 0.000 1.083 135 S CA -0.521 57.673 58.200 -0.011 0.000 1.025 135 S CB 1.589 64.786 63.200 -0.006 0.000 1.056 135 S HN 0.474 nan 8.310 nan 0.000 0.494 136 L N 2.012 123.201 121.223 -0.058 0.000 2.388 136 L HA 0.664 5.004 4.340 0.000 0.000 0.264 136 L C -0.907 175.880 176.870 -0.138 0.000 0.998 136 L CA -0.394 54.339 54.840 -0.179 0.000 0.817 136 L CB 1.226 43.089 42.059 -0.328 0.000 1.338 136 L HN 0.536 nan 8.230 nan 0.000 0.414 137 I N 1.545 121.981 120.570 -0.224 0.000 2.404 137 I HA 0.452 4.622 4.170 0.000 0.000 0.293 137 I C -1.127 174.847 176.117 -0.238 0.000 0.992 137 I CA -0.226 61.010 61.300 -0.107 0.000 1.149 137 I CB 1.352 39.304 38.000 -0.081 0.000 1.315 137 I HN 0.335 nan 8.210 nan 0.000 0.446 138 F N 4.697 124.725 119.950 0.130 0.000 2.458 138 F HA 0.731 5.258 4.527 0.000 0.000 0.336 138 F C 0.287 176.207 175.800 0.200 0.000 1.114 138 F CA -0.556 57.532 58.000 0.147 0.000 0.987 138 F CB 1.902 40.997 39.000 0.158 0.000 1.130 138 F HN 0.403 nan 8.300 nan 0.000 0.458 139 A N 2.267 125.297 122.820 0.350 0.000 2.381 139 A HA 0.918 5.238 4.320 0.000 0.000 0.299 139 A C -0.453 177.360 177.584 0.382 0.000 1.049 139 A CA -0.203 52.018 52.037 0.308 0.000 0.715 139 A CB 1.279 20.422 19.000 0.239 0.000 1.222 139 A HN 1.021 nan 8.150 nan 0.000 0.428 140 G N 0.549 109.522 108.800 0.289 0.000 2.554 140 G HA2 0.557 4.517 3.960 0.000 0.000 0.306 140 G HA3 0.557 4.517 3.960 0.000 0.000 0.306 140 G C -1.639 173.338 174.900 0.128 0.000 1.320 140 G CA -0.572 44.693 45.100 0.275 0.000 0.800 140 G HN 0.586 nan 8.290 nan 0.000 0.481 141 I N 1.776 122.415 120.570 0.114 0.000 2.441 141 I HA 0.494 4.664 4.170 0.000 0.000 0.295 141 I C -0.761 175.371 176.117 0.024 0.000 0.994 141 I CA -0.575 60.745 61.300 0.034 0.000 1.144 141 I CB 1.268 39.264 38.000 -0.007 0.000 1.314 141 I HN 0.828 nan 8.210 nan 0.000 0.445 142 D N 3.669 124.068 120.400 -0.001 0.000 2.837 142 D HA 0.226 4.866 4.640 0.000 0.000 0.294 142 D C 0.208 176.479 176.300 -0.047 0.000 1.158 142 D CA -0.482 53.500 54.000 -0.029 0.000 1.073 142 D CB 0.699 41.503 40.800 0.007 0.000 1.419 142 D HN 0.379 nan 8.370 nan 0.000 0.584 143 Q N -0.931 118.839 119.800 -0.051 0.000 2.369 143 Q HA 0.064 4.404 4.340 0.000 0.000 0.206 143 Q C 1.573 177.553 176.000 -0.035 0.000 0.963 143 Q CA 0.669 56.441 55.803 -0.051 0.000 0.894 143 Q CB -0.091 28.614 28.738 -0.055 0.000 0.965 143 Q HN 0.433 nan 8.270 nan 0.000 0.475 144 I N -0.554 120.004 120.570 -0.020 0.000 2.333 144 I HA -0.061 4.109 4.170 0.000 0.000 0.246 144 I C 1.278 177.385 176.117 -0.017 0.000 1.106 144 I CA 1.416 62.710 61.300 -0.011 0.000 1.411 144 I CB -0.077 37.928 38.000 0.009 0.000 1.082 144 I HN 0.232 nan 8.210 nan 0.000 0.420 145 G N -1.331 107.459 108.800 -0.017 0.000 2.356 145 G HA2 0.126 4.086 3.960 0.000 0.000 0.266 145 G HA3 0.126 4.086 3.960 0.000 0.000 0.266 145 G C -3.032 171.851 174.900 -0.028 0.000 1.312 145 G CA -0.921 44.160 45.100 -0.030 0.000 0.922 145 G HN -0.220 nan 8.290 nan 0.000 0.480 146 P HA 0.478 nan 4.420 nan 0.000 0.276 146 P C -0.664 176.615 177.300 -0.034 0.000 1.235 146 P CA -0.046 63.017 63.100 -0.062 0.000 0.772 146 P CB 0.702 32.318 31.700 -0.139 0.000 0.871 147 R N 2.787 123.298 120.500 0.019 0.000 2.740 147 R HA 0.736 5.076 4.340 0.000 0.000 0.282 147 R C -1.131 175.191 176.300 0.036 0.000 0.969 147 R CA -1.092 55.023 56.100 0.025 0.000 0.918 147 R CB 1.407 31.844 30.300 0.228 0.000 1.175 147 R HN 0.374 nan 8.270 nan 0.000 0.464 148 L N 2.289 123.429 121.223 -0.139 0.000 2.528 148 L HA 0.546 4.886 4.340 0.000 0.000 0.267 148 L C -1.775 174.987 176.870 -0.180 0.000 0.961 148 L CA -0.278 54.546 54.840 -0.027 0.000 0.866 148 L CB 1.153 43.205 42.059 -0.012 0.000 1.248 148 L HN 0.515 nan 8.230 nan 0.000 0.404 149 F N 2.360 122.443 119.950 0.222 0.000 2.593 149 F HA 0.666 5.193 4.527 0.000 0.000 0.320 149 F C -0.148 175.821 175.800 0.281 0.000 1.060 149 F CA -0.437 57.719 58.000 0.260 0.000 0.940 149 F CB 1.986 41.114 39.000 0.214 0.000 1.268 149 F HN 0.607 nan 8.300 nan 0.000 0.475 150 D N -0.177 120.526 120.400 0.504 0.000 2.497 150 D HA 0.601 5.241 4.640 0.000 0.000 0.243 150 D C -1.366 175.125 176.300 0.319 0.000 1.039 150 D CA -0.804 53.391 54.000 0.325 0.000 1.052 150 D CB 1.785 42.689 40.800 0.174 0.000 1.344 150 D HN 0.693 nan 8.370 nan 0.000 0.553 151 C N 1.575 121.002 119.300 0.212 0.000 3.146 151 C HA 0.565 5.025 4.460 0.000 0.000 0.405 151 C C -1.890 173.162 174.990 0.103 0.000 1.012 151 C CA -0.416 58.705 59.018 0.173 0.000 1.217 151 C CB 0.444 28.320 27.740 0.226 0.000 1.599 151 C HN 0.839 nan 8.230 nan 0.000 0.567 152 D N 4.644 125.094 120.400 0.084 0.000 2.525 152 D HA 0.580 5.220 4.640 0.000 0.000 0.249 152 D C -2.276 174.057 176.300 0.055 0.000 1.072 152 D CA -1.560 52.477 54.000 0.061 0.000 1.067 152 D CB 0.933 41.771 40.800 0.064 0.000 1.282 152 D HN 0.230 nan 8.370 nan 0.000 0.587 153 P HA 0.006 nan 4.420 nan 0.000 0.221 153 P C 0.936 178.281 177.300 0.075 0.000 1.145 153 P CA 1.976 65.124 63.100 0.079 0.000 0.795 153 P CB 0.005 31.754 31.700 0.081 0.000 0.775 154 A N -0.965 121.888 122.820 0.055 0.000 2.119 154 A HA 0.360 4.680 4.320 0.000 0.000 0.216 154 A C 1.791 179.403 177.584 0.048 0.000 1.152 154 A CA 1.046 53.109 52.037 0.043 0.000 0.708 154 A CB -1.203 17.814 19.000 0.029 0.000 0.805 154 A HN 0.250 nan 8.150 nan 0.000 0.460 155 G N -1.515 107.314 108.800 0.049 0.000 2.157 155 G HA2 -0.214 3.746 3.960 0.000 0.000 0.248 155 G HA3 -0.214 3.746 3.960 0.000 0.000 0.248 155 G C 0.341 175.269 174.900 0.045 0.000 0.979 155 G CA 0.389 45.514 45.100 0.041 0.000 0.650 155 G HN 0.621 nan 8.290 nan 0.000 0.529 156 T N 0.777 115.364 114.554 0.055 0.000 2.907 156 T HA 0.601 4.951 4.350 0.000 0.000 0.298 156 T C 0.469 175.224 174.700 0.091 0.000 1.017 156 T CA 0.389 62.528 62.100 0.063 0.000 1.118 156 T CB 1.631 70.536 68.868 0.062 0.000 0.948 156 T HN 0.335 nan 8.240 nan 0.000 0.531 157 I N 2.842 123.470 120.570 0.097 0.000 2.608 157 I HA 0.423 4.593 4.170 0.000 0.000 0.295 157 I C -0.417 175.796 176.117 0.160 0.000 1.049 157 I CA -0.837 60.553 61.300 0.150 0.000 1.063 157 I CB 2.234 40.300 38.000 0.111 0.000 1.248 157 I HN 0.621 nan 8.210 nan 0.000 0.424 158 N N 3.200 122.037 118.700 0.229 0.000 2.277 158 N HA 0.319 5.059 4.740 0.000 0.000 0.286 158 N C -1.545 173.979 175.510 0.024 0.000 1.140 158 N CA -0.880 52.197 53.050 0.044 0.000 0.799 158 N CB 2.288 40.671 38.487 -0.173 0.000 1.596 158 N HN 0.501 nan 8.380 nan 0.000 0.473 159 E N 1.162 121.211 120.200 -0.251 0.000 2.197 159 E HA 0.332 4.682 4.350 0.000 0.000 0.281 159 E C -1.272 175.012 176.600 -0.526 0.000 0.995 159 E CA -0.334 55.767 56.400 -0.499 0.000 0.808 159 E CB 0.798 30.124 29.700 -0.624 0.000 1.093 159 E HN 0.441 nan 8.360 nan 0.000 0.394 160 Y N 1.742 121.887 120.300 -0.258 0.000 2.598 160 Y HA 0.278 4.828 4.550 0.000 0.000 0.340 160 Y C 0.953 176.738 175.900 -0.193 0.000 1.038 160 Y CA -0.727 57.264 58.100 -0.181 0.000 1.100 160 Y CB 1.555 39.928 38.460 -0.144 0.000 1.281 160 Y HN 0.437 nan 8.280 nan 0.000 0.488 161 K N 0.946 121.336 120.400 -0.017 0.000 2.202 161 K HA 0.479 4.799 4.320 0.000 0.000 0.201 161 K C -0.181 176.224 176.600 -0.326 0.000 1.051 161 K CA 0.802 57.009 56.287 -0.133 0.000 0.977 161 K CB 0.484 32.902 32.500 -0.136 0.000 0.792 161 K HN 0.564 nan 8.250 nan 0.000 0.469 162 A N 0.235 122.844 122.820 -0.351 0.000 2.549 162 A HA 0.639 4.960 4.320 0.000 0.000 0.297 162 A C -0.837 176.600 177.584 -0.245 0.000 1.061 162 A CA -0.500 51.339 52.037 -0.329 0.000 0.690 162 A CB 2.065 20.739 19.000 -0.543 0.000 1.287 162 A HN -0.036 nan 8.150 nan 0.000 0.402 163 T N -1.006 113.366 114.554 -0.305 0.000 2.693 163 T HA 0.831 5.181 4.350 0.000 0.000 0.304 163 T C -1.315 173.208 174.700 -0.296 0.000 1.471 163 T CA 0.451 62.270 62.100 -0.468 0.000 0.993 163 T CB 1.449 69.594 68.868 -1.204 0.000 1.554 163 T HN 2.441 nan 8.240 nan 0.000 0.496 164 A N 0.804 123.460 122.820 -0.273 0.000 2.602 164 A HA 0.917 5.237 4.320 0.000 0.000 0.290 164 A C -1.522 175.974 177.584 -0.147 0.000 1.114 164 A CA -0.676 51.259 52.037 -0.170 0.000 0.683 164 A CB 1.080 20.009 19.000 -0.117 0.000 1.281 164 A HN 1.345 nan 8.150 nan 0.000 0.416 165 I N -2.817 117.690 120.570 -0.106 0.000 3.006 165 I HA 0.925 5.095 4.170 0.000 0.000 0.306 165 I C 0.169 176.250 176.117 -0.060 0.000 1.250 165 I CA -0.305 60.949 61.300 -0.077 0.000 0.996 165 I CB 1.998 39.953 38.000 -0.074 0.000 1.261 165 I HN 2.204 nan 8.210 nan 0.000 0.442 166 G N 2.600 111.375 108.800 -0.042 0.000 2.409 166 G HA2 -0.111 3.850 3.960 0.000 0.000 0.421 166 G HA3 -0.111 3.850 3.960 0.000 0.000 0.421 166 G C 0.252 175.137 174.900 -0.025 0.000 1.259 166 G CA 0.031 45.111 45.100 -0.034 0.000 1.011 166 G HN 1.352 nan 8.290 nan 0.000 0.497 167 S N -0.726 114.961 115.700 -0.023 0.000 2.348 167 S HA 0.109 4.579 4.470 0.000 0.000 0.221 167 S C 2.418 177.008 174.600 -0.016 0.000 1.033 167 S CA 2.180 60.371 58.200 -0.016 0.000 1.010 167 S CB -0.680 62.511 63.200 -0.015 0.000 0.891 167 S HN 2.187 nan 8.310 nan 0.000 0.442 168 G N 1.901 110.687 108.800 -0.024 0.000 2.990 168 G HA2 0.023 3.983 3.960 0.000 0.000 0.206 168 G HA3 0.023 3.983 3.960 0.000 0.000 0.206 168 G C 1.056 175.941 174.900 -0.025 0.000 1.169 168 G CA 0.382 45.467 45.100 -0.025 0.000 0.819 168 G HN 0.685 nan 8.290 nan 0.000 0.517 169 K N 0.657 121.042 120.400 -0.026 0.000 2.034 169 K HA -0.198 4.122 4.320 0.000 0.000 0.214 169 K C 1.599 178.190 176.600 -0.014 0.000 1.051 169 K CA 1.946 58.214 56.287 -0.030 0.000 0.931 169 K CB -0.150 32.332 32.500 -0.030 0.000 0.715 169 K HN 0.133 nan 8.250 nan 0.000 0.446 170 D N 0.457 120.857 120.400 0.001 0.000 2.117 170 D HA -0.091 4.549 4.640 0.000 0.000 0.198 170 D C 1.977 178.295 176.300 0.030 0.000 0.982 170 D CA 1.368 55.378 54.000 0.016 0.000 0.828 170 D CB -0.396 40.416 40.800 0.019 0.000 0.967 170 D HN 0.434 nan 8.370 nan 0.000 0.464 171 A N 0.968 123.804 122.820 0.027 0.000 1.859 171 A HA -0.208 4.112 4.320 0.000 0.000 0.217 171 A C 2.567 180.193 177.584 0.070 0.000 1.198 171 A CA 1.961 54.025 52.037 0.046 0.000 0.629 171 A CB -1.012 18.000 19.000 0.021 0.000 0.830 171 A HN 0.152 nan 8.150 nan 0.000 0.446 172 V N -0.389 119.539 119.914 0.024 0.000 2.392 172 V HA -0.230 3.890 4.120 0.000 0.000 0.249 172 V C 2.530 178.669 176.094 0.074 0.000 1.059 172 V CA 1.963 64.275 62.300 0.018 0.000 1.051 172 V CB -0.778 31.018 31.823 -0.045 0.000 0.658 172 V HN 0.381 nan 8.190 nan 0.000 0.455 173 V N 0.067 120.007 119.914 0.042 0.000 2.453 173 V HA -0.188 3.932 4.120 0.000 0.000 0.247 173 V C 2.493 178.634 176.094 0.079 0.000 1.048 173 V CA 2.073 64.397 62.300 0.040 0.000 1.049 173 V CB -0.511 31.318 31.823 0.011 0.000 0.672 173 V HN 0.602 nan 8.190 nan 0.000 0.457 174 S N 0.245 116.000 115.700 0.091 0.000 2.348 174 S HA -0.202 4.268 4.470 0.000 0.000 0.221 174 S C 1.827 176.496 174.600 0.116 0.000 1.033 174 S CA 1.711 59.963 58.200 0.088 0.000 1.010 174 S CB -0.579 62.669 63.200 0.080 0.000 0.891 174 S HN 0.547 nan 8.310 nan 0.000 0.442 175 F N 2.262 122.223 119.950 0.018 0.000 2.120 175 F HA -0.100 4.427 4.527 -0.000 0.000 0.300 175 F C 1.859 177.685 175.800 0.044 0.000 1.095 175 F CA 1.258 59.274 58.000 0.027 0.000 1.249 175 F CB -0.342 38.670 39.000 0.020 0.000 0.995 175 F HN 0.090 nan 8.300 nan 0.000 0.480 176 L N -0.428 120.989 121.223 0.323 0.000 2.131 176 L HA -0.137 4.203 4.340 0.000 0.000 0.206 176 L C 2.325 179.279 176.870 0.139 0.000 1.087 176 L CA 1.185 56.176 54.840 0.252 0.000 0.767 176 L CB -0.623 41.541 42.059 0.175 0.000 0.917 176 L HN 0.093 nan 8.230 nan 0.000 0.441 177 E N -0.011 120.241 120.200 0.086 0.000 2.130 177 E HA -0.235 4.115 4.350 0.000 0.000 0.196 177 E C 2.328 178.946 176.600 0.030 0.000 0.998 177 E CA 1.255 57.690 56.400 0.060 0.000 0.806 177 E CB 0.112 29.839 29.700 0.044 0.000 0.738 177 E HN 0.336 nan 8.360 nan 0.000 0.459 178 R N -0.174 120.308 120.500 -0.031 0.000 2.093 178 R HA -0.018 4.322 4.340 0.000 0.000 0.224 178 R C 1.638 177.874 176.300 -0.106 0.000 1.101 178 R CA 0.871 56.916 56.100 -0.092 0.000 0.979 178 R CB 0.199 30.392 30.300 -0.179 0.000 0.877 178 R HN 0.085 nan 8.270 nan 0.000 0.441 179 E N -0.598 119.529 120.200 -0.122 0.000 2.413 179 E HA 0.001 4.351 4.350 0.000 0.000 0.203 179 E C -0.285 176.345 176.600 0.050 0.000 0.957 179 E CA -0.105 56.228 56.400 -0.112 0.000 0.950 179 E CB 0.143 29.660 29.700 -0.306 0.000 0.957 179 E HN 0.159 nan 8.360 nan 0.000 0.497 180 Y N 2.792 123.103 120.300 0.019 0.000 2.425 180 Y HA 0.081 4.631 4.550 0.000 0.000 0.331 180 Y C -0.078 175.844 175.900 0.038 0.000 1.157 180 Y CA 0.235 58.368 58.100 0.056 0.000 1.372 180 Y CB 0.404 38.907 38.460 0.072 0.000 1.253 180 Y HN -0.302 nan 8.280 nan 0.000 0.536 181 K N 4.888 124.884 120.400 -0.673 0.000 2.385 181 K HA 0.339 4.659 4.320 0.000 0.000 0.248 181 K C -0.984 175.049 176.600 -0.946 0.000 0.955 181 K CA -1.037 54.896 56.287 -0.589 0.000 0.816 181 K CB 2.137 34.481 32.500 -0.259 0.000 1.250 181 K HN 0.634 nan 8.250 nan 0.000 0.434 182 E N 1.462 121.388 120.200 -0.457 0.000 2.374 182 E HA 0.073 4.423 4.350 0.000 0.000 0.260 182 E C -0.253 176.288 176.600 -0.099 0.000 1.101 182 E CA -0.430 55.854 56.400 -0.194 0.000 0.907 182 E CB 0.303 30.013 29.700 0.017 0.000 1.014 182 E HN 0.525 nan 8.360 nan 0.000 0.427 183 N N 0.263 118.970 118.700 0.011 0.000 2.741 183 N HA -0.205 4.535 4.740 0.000 0.000 0.250 183 N C -0.419 175.130 175.510 0.064 0.000 1.115 183 N CA 0.612 53.695 53.050 0.055 0.000 0.724 183 N CB -1.597 36.907 38.487 0.028 0.000 1.090 183 N HN 0.432 nan 8.380 nan 0.000 0.558 184 L N 0.577 121.830 121.223 0.049 0.000 2.492 184 L HA 0.112 4.452 4.340 0.000 0.000 0.280 184 L C -1.497 175.433 176.870 0.100 0.000 1.240 184 L CA -0.885 53.979 54.840 0.039 0.000 0.831 184 L CB -0.103 41.956 42.059 -0.000 0.000 1.100 184 L HN -0.147 nan 8.230 nan 0.000 0.505 185 P HA 0.035 nan 4.420 nan 0.000 0.274 185 P C 0.265 177.457 177.300 -0.181 0.000 1.237 185 P CA -0.352 62.750 63.100 0.004 0.000 0.793 185 P CB 0.650 32.352 31.700 0.005 0.000 0.977 186 E N 1.914 121.897 120.200 -0.361 0.000 2.070 186 E HA -0.301 4.049 4.350 0.000 0.000 0.197 186 E C 1.574 177.971 176.600 -0.339 0.000 1.004 186 E CA 1.690 57.617 56.400 -0.789 0.000 0.805 186 E CB -0.073 29.306 29.700 -0.534 0.000 0.744 186 E HN 0.286 nan 8.360 nan 0.000 0.451 187 K N 0.084 120.437 120.400 -0.079 0.000 2.063 187 K HA -0.195 4.125 4.320 0.000 0.000 0.208 187 K C 2.068 178.749 176.600 0.133 0.000 1.048 187 K CA 1.866 58.231 56.287 0.130 0.000 0.928 187 K CB 0.037 32.612 32.500 0.124 0.000 0.713 187 K HN 0.200 nan 8.250 nan 0.000 0.442 188 E N -0.309 119.910 120.200 0.032 0.000 2.107 188 E HA -0.149 4.201 4.350 0.000 0.000 0.191 188 E C 1.969 178.582 176.600 0.021 0.000 0.982 188 E CA 0.810 57.235 56.400 0.042 0.000 0.809 188 E CB -0.055 29.655 29.700 0.017 0.000 0.756 188 E HN 0.342 nan 8.360 nan 0.000 0.459 189 A N 1.178 123.965 122.820 -0.055 0.000 1.883 189 A HA -0.173 4.147 4.320 0.000 0.000 0.217 189 A C 2.530 180.078 177.584 -0.059 0.000 1.186 189 A CA 1.389 53.401 52.037 -0.041 0.000 0.624 189 A CB -0.806 18.122 19.000 -0.120 0.000 0.822 189 A HN 0.123 nan 8.150 nan 0.000 0.444 190 V N -0.229 119.590 119.914 -0.159 0.000 2.407 190 V HA -0.229 3.891 4.120 0.000 0.000 0.248 190 V C 2.697 178.695 176.094 -0.161 0.000 1.055 190 V CA 2.430 64.560 62.300 -0.282 0.000 1.049 190 V CB -1.330 30.132 31.823 -0.602 0.000 0.662 190 V HN 0.617 nan 8.190 nan 0.000 0.455 191 T N 0.410 115.002 114.554 0.064 0.000 2.777 191 T HA -0.150 4.200 4.350 0.000 0.000 0.266 191 T C 1.906 176.660 174.700 0.090 0.000 1.040 191 T CA 1.621 63.825 62.100 0.173 0.000 1.141 191 T CB -0.328 68.672 68.868 0.220 0.000 0.868 191 T HN 0.294 nan 8.240 nan 0.000 0.444 192 L N 1.566 122.845 121.223 0.093 0.000 2.042 192 L HA 0.057 4.397 4.340 0.000 0.000 0.210 192 L C 2.520 179.426 176.870 0.060 0.000 1.076 192 L CA 2.028 56.954 54.840 0.144 0.000 0.749 192 L CB -1.242 40.924 42.059 0.178 0.000 0.893 192 L HN 0.294 nan 8.230 nan 0.000 0.432 193 G N -0.210 108.592 108.800 0.004 0.000 2.421 193 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 193 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 193 G C 1.542 176.361 174.900 -0.136 0.000 1.171 193 G CA 0.910 45.971 45.100 -0.066 0.000 0.775 193 G HN 0.362 nan 8.290 nan 0.000 0.543 194 I N 0.955 121.454 120.570 -0.118 0.000 2.226 194 I HA -0.109 4.062 4.170 0.000 0.000 0.245 194 I C 2.551 178.578 176.117 -0.149 0.000 1.100 194 I CA 1.301 62.535 61.300 -0.110 0.000 1.374 194 I CB -0.871 37.108 38.000 -0.035 0.000 1.057 194 I HN 0.223 nan 8.210 nan 0.000 0.413 195 K N 0.907 121.218 120.400 -0.148 0.000 2.032 195 K HA -0.172 4.148 4.320 0.000 0.000 0.209 195 K C 2.217 178.409 176.600 -0.681 0.000 1.048 195 K CA 1.648 57.793 56.287 -0.236 0.000 0.927 195 K CB -0.003 32.482 32.500 -0.025 0.000 0.712 195 K HN 0.264 nan 8.250 nan 0.000 0.441 196 A N 1.164 123.444 122.820 -0.901 0.000 1.877 196 A HA -0.169 4.151 4.320 0.000 0.000 0.216 196 A C 2.021 179.267 177.584 -0.563 0.000 1.186 196 A CA 1.275 52.586 52.037 -1.209 0.000 0.620 196 A CB -0.673 17.994 19.000 -0.556 0.000 0.822 196 A HN 0.346 nan 8.150 nan 0.000 0.443 197 L N 0.044 121.068 121.223 -0.332 0.000 2.013 197 L HA -0.198 4.142 4.340 0.000 0.000 0.212 197 L C 2.274 179.039 176.870 -0.176 0.000 1.073 197 L CA 2.320 57.040 54.840 -0.200 0.000 0.753 197 L CB -0.614 41.356 42.059 -0.148 0.000 0.890 197 L HN 0.378 nan 8.230 nan 0.000 0.432 198 K N -0.827 119.461 120.400 -0.187 0.000 2.063 198 K HA -0.172 4.148 4.320 0.000 0.000 0.208 198 K C 2.153 178.683 176.600 -0.116 0.000 1.048 198 K CA 1.593 57.804 56.287 -0.125 0.000 0.928 198 K CB -0.410 32.031 32.500 -0.099 0.000 0.713 198 K HN 0.566 nan 8.250 nan 0.000 0.442 199 S N 0.730 116.317 115.700 -0.188 0.000 2.465 199 S HA -0.141 4.329 4.470 0.000 0.000 0.241 199 S C 1.869 176.448 174.600 -0.035 0.000 1.000 199 S CA 1.706 59.858 58.200 -0.079 0.000 0.964 199 S CB -0.283 62.893 63.200 -0.039 0.000 0.763 199 S HN 0.337 nan 8.310 nan 0.000 0.512 200 S N 0.405 116.066 115.700 -0.065 0.000 2.486 200 S HA 0.334 4.804 4.470 0.000 0.000 0.220 200 S C 0.711 175.295 174.600 -0.027 0.000 1.011 200 S CA -0.562 57.616 58.200 -0.035 0.000 0.921 200 S CB -0.637 62.535 63.200 -0.047 0.000 0.785 200 S HN 0.497 nan 8.310 nan 0.000 0.517 201 L N 1.984 123.187 121.223 -0.035 0.000 2.473 201 L HA 0.206 4.546 4.340 0.000 0.000 0.265 201 L C 0.246 177.109 176.870 -0.011 0.000 1.243 201 L CA 0.078 54.904 54.840 -0.024 0.000 0.822 201 L CB 0.213 42.256 42.059 -0.027 0.000 1.101 201 L HN 0.352 nan 8.230 nan 0.000 0.507 202 E N 0.678 120.873 120.200 -0.008 0.000 2.055 202 E HA 0.205 4.555 4.350 0.000 0.000 0.274 202 E C -0.843 175.756 176.600 -0.001 0.000 0.949 202 E CA -0.806 55.593 56.400 -0.001 0.000 0.775 202 E CB 0.852 30.551 29.700 -0.001 0.000 1.097 202 E HN 0.388 nan 8.360 nan 0.000 0.404 203 E N 2.016 122.218 120.200 0.003 0.000 2.459 203 E HA 0.150 4.500 4.350 0.000 0.000 0.264 203 E C 1.090 177.692 176.600 0.003 0.000 1.055 203 E CA 0.557 56.959 56.400 0.004 0.000 0.957 203 E CB 0.148 29.853 29.700 0.009 0.000 0.952 203 E HN 0.691 nan 8.360 nan 0.000 0.448 204 G N 1.274 110.076 108.800 0.003 0.000 4.165 204 G HA2 -0.370 3.590 3.960 0.000 0.000 0.211 204 G HA3 -0.370 3.590 3.960 0.000 0.000 0.211 204 G C 0.083 174.982 174.900 -0.001 0.000 1.469 204 G CA 0.020 45.121 45.100 0.001 0.000 0.964 204 G HN 0.826 nan 8.290 nan 0.000 0.613 205 E N 2.207 122.405 120.200 -0.002 0.000 2.480 205 E HA 0.325 4.675 4.350 0.000 0.000 0.258 205 E C -0.183 176.413 176.600 -0.007 0.000 0.984 205 E CA 0.521 56.917 56.400 -0.005 0.000 0.930 205 E CB 0.143 29.839 29.700 -0.007 0.000 0.936 205 E HN 0.501 nan 8.360 nan 0.000 0.466 206 E N 3.183 123.379 120.200 -0.007 0.000 2.256 206 E HA 0.212 4.562 4.350 0.000 0.000 0.267 206 E C -1.060 175.534 176.600 -0.010 0.000 0.892 206 E CA -1.096 55.300 56.400 -0.007 0.000 0.775 206 E CB 1.644 31.342 29.700 -0.003 0.000 1.207 206 E HN 0.333 nan 8.360 nan 0.000 0.420 207 L N 3.596 124.811 121.223 -0.013 0.000 2.342 207 L HA 0.167 4.507 4.340 0.000 0.000 0.285 207 L C -0.042 176.823 176.870 -0.008 0.000 1.095 207 L CA 0.364 55.194 54.840 -0.017 0.000 0.843 207 L CB -0.138 41.907 42.059 -0.025 0.000 1.201 207 L HN 0.371 nan 8.230 nan 0.000 0.445 208 K N 3.463 123.858 120.400 -0.008 0.000 2.332 208 K HA 0.495 4.815 4.320 0.000 0.000 0.246 208 K C 0.178 176.777 176.600 -0.001 0.000 1.066 208 K CA -0.253 56.033 56.287 -0.002 0.000 0.898 208 K CB 0.150 32.648 32.500 -0.004 0.000 1.192 208 K HN 0.705 nan 8.250 nan 0.000 0.509 209 A N 2.715 125.538 122.820 0.005 0.000 2.505 209 A HA 0.127 4.447 4.320 0.000 0.000 0.271 209 A C -1.980 175.601 177.584 -0.005 0.000 1.112 209 A CA -0.794 51.249 52.037 0.010 0.000 0.781 209 A CB -0.860 18.151 19.000 0.018 0.000 1.059 209 A HN 0.342 nan 8.150 nan 0.000 0.508 210 P HA 0.388 nan 4.420 nan 0.000 0.283 210 P C -0.526 176.748 177.300 -0.043 0.000 1.278 210 P CA -0.645 62.432 63.100 -0.038 0.000 0.834 210 P CB 1.017 32.681 31.700 -0.059 0.000 1.150 211 E N 0.056 120.221 120.200 -0.058 0.000 2.266 211 E HA 0.528 4.878 4.350 0.000 0.000 0.277 211 E C -0.462 176.069 176.600 -0.114 0.000 1.018 211 E CA -0.513 55.851 56.400 -0.060 0.000 0.840 211 E CB 0.813 30.481 29.700 -0.053 0.000 1.082 211 E HN 0.350 nan 8.360 nan 0.000 0.395 212 I N 1.890 122.378 120.570 -0.137 0.000 2.548 212 I HA 0.429 4.599 4.170 0.000 0.000 0.287 212 I C -0.857 175.123 176.117 -0.229 0.000 1.103 212 I CA -0.636 60.479 61.300 -0.309 0.000 1.049 212 I CB 1.874 39.479 38.000 -0.660 0.000 1.232 212 I HN 0.472 nan 8.210 nan 0.000 0.429 213 A N 4.401 127.147 122.820 -0.122 0.000 2.374 213 A HA 0.930 5.250 4.320 0.000 0.000 0.317 213 A C -0.504 177.192 177.584 0.186 0.000 1.094 213 A CA -0.508 51.596 52.037 0.113 0.000 0.765 213 A CB 1.880 20.966 19.000 0.143 0.000 1.268 213 A HN 0.708 nan 8.150 nan 0.000 0.438 214 S N 1.140 117.031 115.700 0.318 0.000 2.564 214 S HA 0.786 5.256 4.470 0.000 0.000 0.274 214 S C -1.002 173.567 174.600 -0.053 0.000 1.124 214 S CA -0.525 57.800 58.200 0.210 0.000 0.869 214 S CB 1.289 64.665 63.200 0.294 0.000 1.105 214 S HN 1.380 nan 8.310 nan 0.000 0.472 215 I N 2.383 122.783 120.570 -0.283 0.000 2.619 215 I HA 0.677 4.847 4.170 0.000 0.000 0.292 215 I C -0.786 175.246 176.117 -0.142 0.000 1.100 215 I CA -0.281 60.792 61.300 -0.378 0.000 1.043 215 I CB 2.299 39.748 38.000 -0.918 0.000 1.239 215 I HN 1.071 nan 8.210 nan 0.000 0.420 216 T N 3.472 118.001 114.554 -0.042 0.000 2.908 216 T HA 0.561 4.911 4.350 0.000 0.000 0.290 216 T C -0.259 174.427 174.700 -0.023 0.000 1.034 216 T CA -0.712 61.374 62.100 -0.024 0.000 1.010 216 T CB 1.677 70.597 68.868 0.085 0.000 1.068 216 T HN 0.303 nan 8.240 nan 0.000 0.481 217 V N 2.247 122.137 119.914 -0.040 0.000 2.720 217 V HA 0.359 4.479 4.120 0.000 0.000 0.307 217 V C 1.876 177.971 176.094 0.002 0.000 1.071 217 V CA 1.656 63.939 62.300 -0.028 0.000 1.199 217 V CB -0.025 31.776 31.823 -0.037 0.000 0.900 217 V HN 1.553 nan 8.190 nan 0.000 0.494 218 G N 3.546 112.348 108.800 0.003 0.000 2.184 218 G HA2 -0.244 3.716 3.960 0.000 0.000 0.264 218 G HA3 -0.244 3.716 3.960 0.000 0.000 0.264 218 G C 0.015 174.961 174.900 0.077 0.000 0.975 218 G CA 0.429 45.543 45.100 0.025 0.000 0.642 218 G HN 0.714 nan 8.290 nan 0.000 0.536 219 N N -0.573 118.190 118.700 0.105 0.000 2.653 219 N HA 0.679 5.419 4.740 0.000 0.000 0.294 219 N C 0.035 175.677 175.510 0.219 0.000 1.305 219 N CA -0.662 52.469 53.050 0.134 0.000 0.827 219 N CB 0.967 39.501 38.487 0.078 0.000 1.415 219 N HN 0.262 nan 8.380 nan 0.000 0.546 220 K N -0.216 120.257 120.400 0.123 0.000 2.177 220 K HA 0.359 4.679 4.320 0.000 0.000 0.238 220 K C -0.527 176.093 176.600 0.034 0.000 1.015 220 K CA -0.563 55.727 56.287 0.005 0.000 0.922 220 K CB 0.668 33.105 32.500 -0.105 0.000 1.127 220 K HN 0.374 nan 8.250 nan 0.000 0.469 221 Y N 0.900 121.185 120.300 -0.024 0.000 2.459 221 Y HA -0.019 4.531 4.550 0.000 0.000 0.349 221 Y C 0.550 176.478 175.900 0.047 0.000 1.266 221 Y CA 0.711 58.832 58.100 0.035 0.000 1.483 221 Y CB 0.657 39.126 38.460 0.016 0.000 1.362 221 Y HN 0.419 nan 8.280 nan 0.000 0.628 222 R N 3.354 124.043 120.500 0.316 0.000 2.512 222 R HA 0.372 4.712 4.340 0.000 0.000 0.291 222 R C -2.301 174.188 176.300 0.314 0.000 1.097 222 R CA -0.531 55.708 56.100 0.232 0.000 0.940 222 R CB 0.490 30.896 30.300 0.176 0.000 1.198 222 R HN 0.540 nan 8.270 nan 0.000 0.429 223 I N 5.139 125.847 120.570 0.230 0.000 2.315 223 I HA 0.220 4.390 4.170 0.000 0.000 0.291 223 I C -0.225 176.054 176.117 0.270 0.000 1.006 223 I CA -0.733 60.703 61.300 0.226 0.000 1.265 223 I CB 0.503 38.571 38.000 0.113 0.000 1.387 223 I HN 0.571 nan 8.210 nan 0.000 0.475 224 Y N 4.150 124.472 120.300 0.037 0.000 2.425 224 Y HA 0.073 4.623 4.550 0.000 0.000 0.331 224 Y C 0.853 176.768 175.900 0.026 0.000 1.157 224 Y CA -0.950 57.169 58.100 0.032 0.000 1.372 224 Y CB 0.159 38.627 38.460 0.013 0.000 1.253 224 Y HN 0.602 nan 8.280 nan 0.000 0.536 225 D N 0.762 121.244 120.400 0.137 0.000 2.354 225 D HA 0.049 4.689 4.640 0.000 0.000 0.247 225 D C 1.080 177.441 176.300 0.102 0.000 1.138 225 D CA -0.617 53.437 54.000 0.090 0.000 0.958 225 D CB 0.676 41.505 40.800 0.049 0.000 1.144 225 D HN 0.484 nan 8.370 nan 0.000 0.458 226 Q N 0.593 120.436 119.800 0.072 0.000 2.297 226 Q HA -0.262 4.078 4.340 0.000 0.000 0.208 226 Q C 1.014 177.059 176.000 0.076 0.000 0.981 226 Q CA 1.612 57.456 55.803 0.068 0.000 0.876 226 Q CB -0.437 28.328 28.738 0.043 0.000 0.921 226 Q HN 0.778 nan 8.270 nan 0.000 0.446 227 E N 1.009 121.248 120.200 0.065 0.000 2.051 227 E HA -0.133 4.217 4.350 0.000 0.000 0.189 227 E C 1.933 178.583 176.600 0.083 0.000 0.979 227 E CA 0.808 57.242 56.400 0.057 0.000 0.803 227 E CB -0.044 29.676 29.700 0.033 0.000 0.761 227 E HN 0.560 nan 8.360 nan 0.000 0.451 228 E N 0.912 121.168 120.200 0.094 0.000 2.085 228 E HA -0.183 4.167 4.350 0.000 0.000 0.194 228 E C 2.127 178.924 176.600 0.327 0.000 0.994 228 E CA 1.106 57.591 56.400 0.143 0.000 0.801 228 E CB 0.168 29.899 29.700 0.052 0.000 0.743 228 E HN -0.003 nan 8.360 nan 0.000 0.453 229 V N 0.733 120.825 119.914 0.297 0.000 2.407 229 V HA -0.244 3.876 4.120 0.000 0.000 0.248 229 V C 2.305 178.576 176.094 0.295 0.000 1.055 229 V CA 1.942 64.421 62.300 0.299 0.000 1.049 229 V CB -0.407 31.507 31.823 0.151 0.000 0.662 229 V HN 0.174 nan 8.190 nan 0.000 0.455 230 K N 0.485 120.997 120.400 0.186 0.000 2.057 230 K HA -0.145 4.175 4.320 0.000 0.000 0.207 230 K C 2.011 178.677 176.600 0.110 0.000 1.049 230 K CA 1.279 57.639 56.287 0.121 0.000 0.931 230 K CB -0.238 32.304 32.500 0.070 0.000 0.714 230 K HN 0.370 nan 8.250 nan 0.000 0.440 231 K N -0.786 119.666 120.400 0.086 0.000 2.442 231 K HA -0.157 4.163 4.320 0.000 0.000 0.200 231 K C 0.851 177.340 176.600 -0.186 0.000 1.045 231 K CA 1.001 57.245 56.287 -0.072 0.000 0.937 231 K CB -0.086 32.312 32.500 -0.169 0.000 0.757 231 K HN 0.169 nan 8.250 nan 0.000 0.474 232 F N -0.003 119.963 119.950 0.028 0.000 2.704 232 F HA 0.194 4.721 4.527 0.000 0.000 0.304 232 F C 0.893 176.696 175.800 0.005 0.000 1.094 232 F CA -0.389 57.622 58.000 0.019 0.000 1.275 232 F CB 0.267 39.282 39.000 0.025 0.000 1.073 232 F HN -0.175 nan 8.300 nan 0.000 0.586 233 L N 0.000 121.316 121.223 0.156 0.000 2.949 233 L HA 0.000 4.340 4.340 0.000 0.000 0.249 233 L CA 0.000 54.893 54.840 0.089 0.000 0.813 233 L CB 0.000 42.099 42.059 0.067 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502