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 2jky_1_B DATA FIRST_RESID 5 DATA SEQUENCE DKQYISYNNV HQLCQVSAER IKNFKPDLII AIGGGGFIPA RILRTFLKEP DATA SEQUENCE GVPTIRIFAI ILSLYEDLNX XXXXXXXVGV KVSRTQWIDY EQCKLDLVGK DATA SEQUENCE NVLIVDEVDD TRTTLHYALS ELEKDAAEQA KAKGIDTEKS PEMKTNFGIF DATA SEQUENCE VLHDKQKPKK ADLPAEMLND KNRYFAAKTV PDKWYAYPWE STDIVFHTRM DATA SEQUENCE AIEQGNDIFI 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.246 176.300 -0.091 0.000 2.045 5 D CA 0.000 53.973 54.000 -0.046 0.000 0.868 5 D CB 0.000 40.781 40.800 -0.032 0.000 0.688 6 K N 1.299 121.643 120.400 -0.092 0.000 2.298 6 K HA 0.181 4.504 4.320 0.005 0.000 0.280 6 K C -0.319 176.048 176.600 -0.388 0.000 1.032 6 K CA -0.046 56.113 56.287 -0.214 0.000 0.958 6 K CB 0.743 33.100 32.500 -0.238 0.000 0.978 6 K HN -0.104 nan 8.250 nan 0.000 0.472 7 Q N 3.641 123.075 119.800 -0.611 0.000 2.340 7 Q HA 0.165 4.508 4.340 0.005 0.000 0.259 7 Q C -1.239 174.343 176.000 -0.697 0.000 0.964 7 Q CA -0.392 54.985 55.803 -0.709 0.000 0.900 7 Q CB 0.996 28.962 28.738 -1.286 0.000 1.228 7 Q HN 0.445 nan 8.270 nan 0.000 0.449 8 Y N 2.536 122.562 120.300 -0.456 0.000 2.350 8 Y HA 0.273 4.826 4.550 0.004 0.000 0.340 8 Y C 0.472 176.155 175.900 -0.361 0.000 1.006 8 Y CA -0.475 57.302 58.100 -0.538 0.000 1.166 8 Y CB 0.933 38.967 38.460 -0.710 0.000 1.168 8 Y HN 0.365 nan 8.280 nan 0.000 0.502 9 I N 3.344 123.845 120.570 -0.115 0.000 2.377 9 I HA 0.241 4.414 4.170 0.005 0.000 0.293 9 I C 0.308 176.496 176.117 0.118 0.000 0.987 9 I CA -0.672 60.624 61.300 -0.007 0.000 1.185 9 I CB 1.443 39.383 38.000 -0.101 0.000 1.341 9 I HN 0.610 nan 8.210 nan 0.000 0.455 10 S N 5.084 120.852 115.700 0.114 0.000 2.652 10 S HA 0.327 4.800 4.470 0.005 0.000 0.270 10 S C 0.985 175.651 174.600 0.111 0.000 1.243 10 S CA -0.230 58.041 58.200 0.119 0.000 0.999 10 S CB 0.988 64.279 63.200 0.152 0.000 0.973 10 S HN 0.434 nan 8.310 nan 0.000 0.544 11 Y N 1.470 121.874 120.300 0.174 0.000 2.181 11 Y HA -0.112 4.440 4.550 0.004 0.000 0.288 11 Y C 2.487 178.527 175.900 0.234 0.000 1.146 11 Y CA 2.034 60.265 58.100 0.219 0.000 1.164 11 Y CB -0.910 37.661 38.460 0.185 0.000 0.982 11 Y HN 0.752 nan 8.280 nan 0.000 0.515 12 N N -0.316 118.586 118.700 0.336 0.000 2.166 12 N HA -0.224 4.519 4.740 0.005 0.000 0.186 12 N C 1.861 177.538 175.510 0.279 0.000 1.019 12 N CA 0.754 53.952 53.050 0.248 0.000 0.856 12 N CB -0.252 38.327 38.487 0.153 0.000 0.993 12 N HN 0.395 nan 8.380 nan 0.000 0.426 13 N N 1.395 120.268 118.700 0.288 0.000 2.058 13 N HA -0.140 4.603 4.740 0.005 0.000 0.191 13 N C 1.720 177.454 175.510 0.373 0.000 1.037 13 N CA 1.248 54.510 53.050 0.353 0.000 0.848 13 N CB -0.116 38.554 38.487 0.304 0.000 1.021 13 N HN -0.008 nan 8.380 nan 0.000 0.422 14 V N 1.004 121.128 119.914 0.349 0.000 2.252 14 V HA -0.255 3.868 4.120 0.005 0.000 0.249 14 V C 2.367 178.670 176.094 0.348 0.000 1.056 14 V CA 2.327 64.845 62.300 0.364 0.000 1.022 14 V CB -1.130 30.977 31.823 0.473 0.000 0.641 14 V HN 0.490 nan 8.190 nan 0.000 0.445 15 H N 0.011 119.251 119.070 0.284 0.000 2.289 15 H HA -0.238 4.321 4.556 0.005 0.000 0.294 15 H C 2.442 177.857 175.328 0.145 0.000 1.095 15 H CA 2.498 58.691 56.048 0.241 0.000 1.256 15 H CB -0.036 29.864 29.762 0.229 0.000 1.359 15 H HN 0.482 nan 8.280 nan 0.000 0.487 16 Q N -0.301 119.655 119.800 0.260 0.000 2.124 16 Q HA -0.125 4.218 4.340 0.005 0.000 0.202 16 Q C 2.568 178.615 176.000 0.077 0.000 0.977 16 Q CA 1.370 57.219 55.803 0.078 0.000 0.850 16 Q CB 0.029 28.745 28.738 -0.038 0.000 0.901 16 Q HN 0.531 nan 8.270 nan 0.000 0.429 17 L N -0.406 120.958 121.223 0.236 0.000 2.083 17 L HA -0.216 4.127 4.340 0.005 0.000 0.209 17 L C 2.443 179.393 176.870 0.133 0.000 1.083 17 L CA 0.729 55.711 54.840 0.236 0.000 0.752 17 L CB -0.354 41.834 42.059 0.215 0.000 0.899 17 L HN 0.368 nan 8.230 nan 0.000 0.433 18 C N -1.090 118.252 119.300 0.070 0.000 2.450 18 C HA -0.129 4.334 4.460 0.005 0.000 0.279 18 C C 2.801 177.568 174.990 -0.373 0.000 1.335 18 C CA 0.372 59.351 59.018 -0.064 0.000 1.749 18 C CB -0.577 27.169 27.740 0.009 0.000 1.963 18 C HN 0.542 nan 8.230 nan 0.000 0.501 19 Q N 1.119 120.564 119.800 -0.592 0.000 2.079 19 Q HA -0.159 4.184 4.340 0.005 0.000 0.200 19 Q C 2.173 177.832 176.000 -0.568 0.000 0.974 19 Q CA 2.264 57.408 55.803 -1.098 0.000 0.840 19 Q CB 0.012 28.163 28.738 -0.977 0.000 0.898 19 Q HN 0.659 nan 8.270 nan 0.000 0.430 20 V N -2.576 117.170 119.914 -0.280 0.000 3.217 20 V HA 0.029 4.152 4.120 0.005 0.000 0.264 20 V C 1.554 177.589 176.094 -0.099 0.000 1.135 20 V CA 1.440 63.657 62.300 -0.138 0.000 1.142 20 V CB 0.278 32.095 31.823 -0.010 0.000 0.754 20 V HN 0.149 nan 8.190 nan 0.000 0.484 21 S N 0.860 116.475 115.700 -0.141 0.000 2.470 21 S HA 0.358 4.831 4.470 0.005 0.000 0.222 21 S C 2.205 176.626 174.600 -0.297 0.000 1.024 21 S CA 0.826 58.939 58.200 -0.145 0.000 0.931 21 S CB 0.136 63.279 63.200 -0.094 0.000 0.791 21 S HN 0.806 nan 8.310 nan 0.000 0.513 22 A N 2.161 124.777 122.820 -0.340 0.000 1.978 22 A HA -0.163 4.160 4.320 0.005 0.000 0.220 22 A C 2.035 179.494 177.584 -0.209 0.000 1.170 22 A CA 1.356 53.212 52.037 -0.302 0.000 0.636 22 A CB -0.385 18.494 19.000 -0.201 0.000 0.810 22 A HN 0.286 nan 8.150 nan 0.000 0.448 23 E N 0.063 120.170 120.200 -0.155 0.000 2.047 23 E HA -0.201 4.152 4.350 0.005 0.000 0.191 23 E C 2.202 178.763 176.600 -0.064 0.000 0.987 23 E CA 1.671 58.019 56.400 -0.086 0.000 0.799 23 E CB -0.412 29.253 29.700 -0.058 0.000 0.752 23 E HN 0.901 nan 8.360 nan 0.000 0.449 24 R N 0.304 120.769 120.500 -0.057 0.000 2.193 24 R HA 0.132 4.475 4.340 0.005 0.000 0.213 24 R C 2.279 178.537 176.300 -0.070 0.000 1.055 24 R CA 0.736 56.858 56.100 0.036 0.000 0.995 24 R CB -0.461 29.939 30.300 0.168 0.000 0.893 24 R HN 0.106 nan 8.270 nan 0.000 0.459 25 I N 1.285 121.600 120.570 -0.425 0.000 2.546 25 I HA -0.116 4.057 4.170 0.005 0.000 0.255 25 I C 1.988 177.956 176.117 -0.248 0.000 1.163 25 I CA 1.086 61.926 61.300 -0.766 0.000 1.457 25 I CB -0.089 37.377 38.000 -0.889 0.000 1.092 25 I HN 0.167 nan 8.210 nan 0.000 0.434 26 K N 0.718 121.034 120.400 -0.139 0.000 2.280 26 K HA -0.117 4.207 4.320 0.005 0.000 0.202 26 K C 1.649 178.256 176.600 0.011 0.000 1.047 26 K CA 0.829 57.085 56.287 -0.052 0.000 0.942 26 K CB -0.111 32.360 32.500 -0.048 0.000 0.739 26 K HN 0.345 nan 8.250 nan 0.000 0.457 27 N N 0.455 119.191 118.700 0.060 0.000 2.244 27 N HA -0.161 4.582 4.740 0.005 0.000 0.183 27 N C 1.457 177.077 175.510 0.182 0.000 1.016 27 N CA 0.891 54.012 53.050 0.118 0.000 0.866 27 N CB -0.180 38.405 38.487 0.163 0.000 0.980 27 N HN 0.158 nan 8.380 nan 0.000 0.430 28 F N 2.156 122.165 119.950 0.097 0.000 2.407 28 F HA 0.038 4.568 4.527 0.005 0.000 0.299 28 F C 0.354 176.181 175.800 0.045 0.000 1.097 28 F CA 0.584 58.665 58.000 0.135 0.000 1.422 28 F CB 0.144 39.295 39.000 0.251 0.000 1.067 28 F HN -0.225 nan 8.300 nan 0.000 0.539 29 K N 1.009 121.369 120.400 -0.068 0.000 3.653 29 K HA -0.149 4.174 4.320 0.005 0.000 0.275 29 K C -2.565 173.887 176.600 -0.246 0.000 0.962 29 K CA 0.557 56.751 56.287 -0.154 0.000 0.773 29 K CB -2.128 30.273 32.500 -0.165 0.000 1.463 29 K HN 0.274 nan 8.250 nan 0.000 0.450 30 P HA 0.085 nan 4.420 nan 0.000 0.271 30 P C 0.213 177.494 177.300 -0.032 0.000 1.216 30 P CA 0.027 63.130 63.100 0.005 0.000 0.771 30 P CB 0.689 32.523 31.700 0.223 0.000 0.864 31 D N 1.790 122.166 120.400 -0.040 0.000 2.277 31 D HA 0.090 4.733 4.640 0.005 0.000 0.209 31 D C 0.891 177.215 176.300 0.040 0.000 0.970 31 D CA 1.041 55.028 54.000 -0.021 0.000 0.874 31 D CB 0.367 41.139 40.800 -0.047 0.000 0.982 31 D HN 0.411 nan 8.370 nan 0.000 0.504 32 L N -2.447 118.828 121.223 0.086 0.000 2.479 32 L HA 0.578 4.921 4.340 0.005 0.000 0.255 32 L C -1.256 175.718 176.870 0.172 0.000 1.026 32 L CA -1.071 53.866 54.840 0.163 0.000 0.842 32 L CB 2.243 44.476 42.059 0.291 0.000 1.444 32 L HN -0.355 nan 8.230 nan 0.000 0.409 33 I N 1.709 122.387 120.570 0.180 0.000 2.474 33 I HA 0.504 4.677 4.170 0.005 0.000 0.294 33 I C -0.895 175.350 176.117 0.213 0.000 1.005 33 I CA -0.476 60.912 61.300 0.147 0.000 1.113 33 I CB 2.252 40.278 38.000 0.044 0.000 1.289 33 I HN 0.494 nan 8.210 nan 0.000 0.436 34 I N 5.636 126.310 120.570 0.174 0.000 2.390 34 I HA 0.439 4.612 4.170 0.005 0.000 0.283 34 I C 0.024 176.192 176.117 0.084 0.000 1.016 34 I CA -0.431 60.953 61.300 0.141 0.000 1.151 34 I CB 1.608 39.663 38.000 0.091 0.000 1.293 34 I HN 0.565 nan 8.210 nan 0.000 0.458 35 A N 7.848 130.712 122.820 0.073 0.000 2.260 35 A HA 0.652 4.975 4.320 0.005 0.000 0.308 35 A C -0.186 177.435 177.584 0.061 0.000 1.254 35 A CA -0.433 51.642 52.037 0.063 0.000 0.874 35 A CB 0.230 19.268 19.000 0.064 0.000 1.153 35 A HN 0.708 nan 8.150 nan 0.000 0.527 36 I N 3.629 124.224 120.570 0.041 0.000 2.436 36 I HA 0.366 4.539 4.170 0.005 0.000 0.289 36 I C 1.416 177.557 176.117 0.039 0.000 1.083 36 I CA 0.864 62.187 61.300 0.038 0.000 1.372 36 I CB -0.028 37.997 38.000 0.043 0.000 1.408 36 I HN 1.073 nan 8.210 nan 0.000 0.516 37 G N 5.046 113.867 108.800 0.036 0.000 2.581 37 G HA2 -0.296 3.667 3.960 0.005 0.000 0.291 37 G HA3 -0.296 3.667 3.960 0.005 0.000 0.291 37 G C 0.930 175.817 174.900 -0.023 0.000 1.277 37 G CA 0.151 45.258 45.100 0.012 0.000 0.959 37 G HN 0.889 nan 8.290 nan 0.000 0.554 38 G N -0.252 108.531 108.800 -0.028 0.000 2.572 38 G HA2 0.337 4.300 3.960 0.005 0.000 0.216 38 G HA3 0.337 4.300 3.960 0.005 0.000 0.216 38 G C 1.621 176.476 174.900 -0.076 0.000 1.133 38 G CA 1.563 46.626 45.100 -0.062 0.000 0.791 38 G HN 1.602 nan 8.290 nan 0.000 0.538 39 G N 0.548 109.345 108.800 -0.006 0.000 2.426 39 G HA2 0.180 4.143 3.960 0.005 0.000 0.214 39 G HA3 0.180 4.143 3.960 0.005 0.000 0.214 39 G C 1.607 176.427 174.900 -0.134 0.000 1.156 39 G CA 1.051 46.147 45.100 -0.006 0.000 0.802 39 G HN 0.445 nan 8.290 nan 0.000 0.534 40 G N -0.194 108.563 108.800 -0.072 0.000 2.683 40 G HA2 0.037 4.000 3.960 0.005 0.000 0.213 40 G HA3 0.037 4.000 3.960 0.005 0.000 0.213 40 G C 1.385 176.253 174.900 -0.053 0.000 1.142 40 G CA 0.087 45.152 45.100 -0.058 0.000 0.793 40 G HN 0.265 nan 8.290 nan 0.000 0.534 41 F N 1.233 121.037 119.950 -0.243 0.000 2.126 41 F HA 0.025 4.555 4.527 0.006 0.000 0.299 41 F C 2.336 177.984 175.800 -0.253 0.000 1.096 41 F CA 1.252 59.117 58.000 -0.224 0.000 1.255 41 F CB 0.035 38.899 39.000 -0.226 0.000 0.997 41 F HN 0.089 nan 8.300 nan 0.000 0.479 42 I N -0.442 119.939 120.570 -0.314 0.000 2.339 42 I HA -0.110 4.063 4.170 0.005 0.000 0.245 42 I C -0.671 175.332 176.117 -0.190 0.000 1.096 42 I CA 0.550 61.656 61.300 -0.324 0.000 1.408 42 I CB -1.545 36.180 38.000 -0.459 0.000 1.092 42 I HN 0.001 nan 8.210 nan 0.000 0.423 43 P HA -0.244 nan 4.420 nan 0.000 0.216 43 P C 1.464 178.790 177.300 0.042 0.000 1.154 43 P CA 2.027 65.159 63.100 0.053 0.000 0.865 43 P CB -0.044 31.714 31.700 0.097 0.000 0.789 44 A N -0.454 122.338 122.820 -0.047 0.000 1.902 44 A HA -0.234 4.089 4.320 0.005 0.000 0.217 44 A C 2.410 179.904 177.584 -0.151 0.000 1.181 44 A CA 2.094 54.080 52.037 -0.085 0.000 0.623 44 A CB -1.087 17.837 19.000 -0.126 0.000 0.818 44 A HN 0.014 nan 8.150 nan 0.000 0.443 45 R N 0.375 120.743 120.500 -0.219 0.000 2.081 45 R HA -0.013 4.330 4.340 0.005 0.000 0.235 45 R C 1.730 177.948 176.300 -0.136 0.000 1.131 45 R CA 1.913 57.884 56.100 -0.215 0.000 0.960 45 R CB -0.814 29.326 30.300 -0.266 0.000 0.856 45 R HN 0.562 nan 8.270 nan 0.000 0.436 46 I N 0.085 120.612 120.570 -0.072 0.000 2.252 46 I HA -0.249 3.924 4.170 0.005 0.000 0.245 46 I C 2.207 178.329 176.117 0.008 0.000 1.102 46 I CA 0.967 62.254 61.300 -0.021 0.000 1.385 46 I CB -0.319 37.719 38.000 0.063 0.000 1.064 46 I HN 0.159 nan 8.210 nan 0.000 0.414 47 L N 0.498 121.709 121.223 -0.020 0.000 2.013 47 L HA -0.281 4.062 4.340 0.005 0.000 0.212 47 L C 2.837 179.666 176.870 -0.068 0.000 1.073 47 L CA 1.582 56.382 54.840 -0.067 0.000 0.753 47 L CB -0.482 41.443 42.059 -0.224 0.000 0.890 47 L HN 0.232 nan 8.230 nan 0.000 0.432 48 R N -0.799 119.630 120.500 -0.119 0.000 2.139 48 R HA -0.185 4.158 4.340 0.005 0.000 0.243 48 R C 2.157 178.352 176.300 -0.174 0.000 1.145 48 R CA 2.014 58.031 56.100 -0.138 0.000 0.976 48 R CB -0.210 30.000 30.300 -0.151 0.000 0.866 48 R HN 0.329 nan 8.270 nan 0.000 0.449 49 T N -0.023 114.373 114.554 -0.263 0.000 2.684 49 T HA -0.145 4.208 4.350 0.005 0.000 0.267 49 T C 1.028 175.441 174.700 -0.478 0.000 1.036 49 T CA 1.537 63.370 62.100 -0.444 0.000 1.148 49 T CB -0.192 68.256 68.868 -0.700 0.000 0.863 49 T HN 0.205 nan 8.240 nan 0.000 0.436 50 F N 0.219 120.090 119.950 -0.132 0.000 2.797 50 F HA 0.380 4.910 4.527 0.005 0.000 0.302 50 F C 1.659 177.381 175.800 -0.130 0.000 1.130 50 F CA 0.024 57.947 58.000 -0.128 0.000 1.387 50 F CB -0.333 38.574 39.000 -0.156 0.000 1.107 50 F HN 0.075 nan 8.300 nan 0.000 0.577 51 L N -0.729 120.486 121.223 -0.014 0.000 2.513 51 L HA 0.091 4.434 4.340 0.005 0.000 0.222 51 L C 1.290 178.127 176.870 -0.056 0.000 1.096 51 L CA 0.133 54.944 54.840 -0.048 0.000 0.857 51 L CB -0.026 41.986 42.059 -0.078 0.000 1.026 51 L HN -0.174 nan 8.230 nan 0.000 0.469 52 K N 2.309 122.664 120.400 -0.074 0.000 2.378 52 K HA 0.069 4.392 4.320 0.005 0.000 0.288 52 K C -0.486 176.081 176.600 -0.054 0.000 1.057 52 K CA 0.280 56.523 56.287 -0.073 0.000 0.971 52 K CB 0.535 32.978 32.500 -0.096 0.000 0.975 52 K HN 0.031 nan 8.250 nan 0.000 0.475 53 E N 4.612 124.785 120.200 -0.045 0.000 2.191 53 E HA 0.296 4.649 4.350 0.005 0.000 0.274 53 E C -2.383 174.196 176.600 -0.035 0.000 0.948 53 E CA -2.283 54.096 56.400 -0.035 0.000 0.802 53 E CB 1.416 31.098 29.700 -0.030 0.000 1.137 53 E HN 0.374 nan 8.360 nan 0.000 0.397 54 P HA 0.049 nan 4.420 nan 0.000 0.259 54 P C 0.590 177.874 177.300 -0.027 0.000 1.211 54 P CA 0.787 63.869 63.100 -0.029 0.000 0.810 54 P CB 0.150 31.835 31.700 -0.024 0.000 0.815 55 G N 1.985 110.768 108.800 -0.029 0.000 2.428 55 G HA2 -0.166 3.797 3.960 0.005 0.000 0.199 55 G HA3 -0.166 3.797 3.960 0.005 0.000 0.199 55 G C -0.015 174.868 174.900 -0.029 0.000 1.005 55 G CA -0.004 45.080 45.100 -0.027 0.000 0.671 55 G HN 0.608 nan 8.290 nan 0.000 0.485 56 V N 0.220 120.115 119.914 -0.032 0.000 2.481 56 V HA 0.776 4.899 4.120 0.005 0.000 0.286 56 V C -1.712 174.359 176.094 -0.038 0.000 1.042 56 V CA -2.329 59.950 62.300 -0.034 0.000 0.928 56 V CB 1.014 32.816 31.823 -0.035 0.000 0.986 56 V HN 0.143 nan 8.190 nan 0.000 0.462 57 P HA 0.238 nan 4.420 nan 0.000 0.270 57 P C 0.032 177.303 177.300 -0.049 0.000 1.223 57 P CA -0.047 63.029 63.100 -0.040 0.000 0.785 57 P CB 0.124 31.804 31.700 -0.033 0.000 0.923 58 T N 2.449 116.968 114.554 -0.059 0.000 2.817 58 T HA 0.228 4.581 4.350 0.005 0.000 0.295 58 T C 0.789 175.446 174.700 -0.073 0.000 0.958 58 T CA -0.157 61.899 62.100 -0.073 0.000 1.157 58 T CB -0.583 68.233 68.868 -0.086 0.000 0.898 58 T HN 0.284 nan 8.240 nan 0.000 0.536 59 I N 1.094 121.621 120.570 -0.071 0.000 2.638 59 I HA 0.413 4.586 4.170 0.005 0.000 0.286 59 I C 0.567 176.625 176.117 -0.099 0.000 1.088 59 I CA -0.936 60.329 61.300 -0.057 0.000 1.397 59 I CB 0.640 38.621 38.000 -0.031 0.000 1.414 59 I HN 0.371 nan 8.210 nan 0.000 0.566 60 R N 5.321 125.758 120.500 -0.105 0.000 2.543 60 R HA 0.505 4.848 4.340 0.005 0.000 0.277 60 R C -0.703 175.399 176.300 -0.330 0.000 1.074 60 R CA -0.319 55.608 56.100 -0.289 0.000 1.076 60 R CB 0.845 30.896 30.300 -0.415 0.000 0.993 60 R HN 0.635 nan 8.270 nan 0.000 0.459 61 I N 3.605 123.901 120.570 -0.456 0.000 2.378 61 I HA 0.273 4.446 4.170 0.005 0.000 0.291 61 I C -0.744 175.088 176.117 -0.475 0.000 0.992 61 I CA -0.498 60.606 61.300 -0.326 0.000 1.154 61 I CB 1.039 38.876 38.000 -0.271 0.000 1.315 61 I HN 0.336 nan 8.210 nan 0.000 0.448 62 F N 4.706 124.627 119.950 -0.048 0.000 2.458 62 F HA 0.644 5.174 4.527 0.005 0.000 0.336 62 F C 0.457 176.232 175.800 -0.041 0.000 1.114 62 F CA -0.700 57.265 58.000 -0.058 0.000 0.987 62 F CB 1.698 40.634 39.000 -0.107 0.000 1.130 62 F HN 0.386 nan 8.300 nan 0.000 0.458 63 A N 5.404 128.311 122.820 0.146 0.000 2.260 63 A HA 0.802 5.125 4.320 0.005 0.000 0.314 63 A C -0.489 177.105 177.584 0.016 0.000 1.257 63 A CA -0.526 51.583 52.037 0.119 0.000 0.871 63 A CB 0.063 19.174 19.000 0.185 0.000 1.166 63 A HN 0.799 nan 8.150 nan 0.000 0.522 64 I N -0.522 120.029 120.570 -0.031 0.000 2.846 64 I HA 0.806 4.979 4.170 0.005 0.000 0.307 64 I C -0.980 175.157 176.117 0.033 0.000 1.053 64 I CA -1.205 60.050 61.300 -0.075 0.000 1.050 64 I CB 2.111 39.894 38.000 -0.361 0.000 1.239 64 I HN 0.426 nan 8.210 nan 0.000 0.439 65 I N 4.602 125.247 120.570 0.125 0.000 2.478 65 I HA 0.405 4.578 4.170 0.005 0.000 0.287 65 I C -0.951 175.308 176.117 0.236 0.000 1.042 65 I CA -0.500 60.886 61.300 0.144 0.000 1.067 65 I CB 2.151 40.211 38.000 0.100 0.000 1.233 65 I HN 0.434 nan 8.210 nan 0.000 0.431 66 L N 5.157 126.508 121.223 0.213 0.000 2.296 66 L HA 0.481 4.824 4.340 0.005 0.000 0.286 66 L C -0.333 176.619 176.870 0.138 0.000 1.023 66 L CA -0.275 54.693 54.840 0.213 0.000 0.812 66 L CB 1.875 44.074 42.059 0.232 0.000 1.223 66 L HN 0.570 nan 8.230 nan 0.000 0.421 67 S N 4.730 120.502 115.700 0.120 0.000 2.433 67 S HA 0.566 5.039 4.470 0.005 0.000 0.310 67 S C -0.322 174.339 174.600 0.101 0.000 1.097 67 S CA -0.561 57.704 58.200 0.108 0.000 1.103 67 S CB 1.247 64.512 63.200 0.108 0.000 0.992 67 S HN 0.340 nan 8.310 nan 0.000 0.469 68 L N 4.344 125.600 121.223 0.054 0.000 2.312 68 L HA 0.568 4.911 4.340 0.005 0.000 0.281 68 L C -0.639 176.262 176.870 0.051 0.000 1.070 68 L CA -0.726 54.081 54.840 -0.054 0.000 0.805 68 L CB 0.395 42.398 42.059 -0.093 0.000 1.174 68 L HN 0.710 nan 8.230 nan 0.000 0.434 69 Y N -0.319 119.925 120.300 -0.092 0.000 2.477 69 Y HA 0.612 5.165 4.550 0.005 0.000 0.347 69 Y C -0.151 175.709 175.900 -0.066 0.000 0.981 69 Y CA -1.476 56.587 58.100 -0.061 0.000 1.033 69 Y CB 0.664 39.095 38.460 -0.048 0.000 1.245 69 Y HN 0.706 nan 8.280 nan 0.000 0.455 70 E N 1.085 121.329 120.200 0.073 0.000 2.605 70 E HA 0.121 4.474 4.350 0.005 0.000 0.255 70 E C -0.959 175.653 176.600 0.021 0.000 1.369 70 E CA -0.666 55.739 56.400 0.007 0.000 1.017 70 E CB 0.313 30.032 29.700 0.032 0.000 1.086 70 E HN 0.631 nan 8.360 nan 0.000 0.605 71 D N -0.186 120.219 120.400 0.008 0.000 2.515 71 D HA 0.049 4.692 4.640 0.005 0.000 0.232 71 D C 0.086 176.414 176.300 0.047 0.000 1.157 71 D CA 0.826 54.835 54.000 0.016 0.000 0.871 71 D CB 0.305 41.112 40.800 0.013 0.000 1.200 71 D HN 0.508 nan 8.370 nan 0.000 0.466 72 L N -1.570 119.680 121.223 0.045 0.000 3.449 72 L HA 0.371 4.714 4.340 0.005 0.000 0.347 72 L C -0.336 176.557 176.870 0.038 0.000 1.333 72 L CA -0.975 53.899 54.840 0.057 0.000 0.905 72 L CB -0.707 41.415 42.059 0.105 0.000 1.348 72 L HN 0.290 nan 8.230 nan 0.000 0.611 83 G N -0.435 108.379 108.800 0.023 0.000 2.576 83 G HA2 0.532 4.495 3.960 0.005 0.000 0.290 83 G HA3 0.532 4.495 3.960 0.005 0.000 0.290 83 G C -1.556 173.330 174.900 -0.025 0.000 1.442 83 G CA 0.025 45.152 45.100 0.045 0.000 0.792 83 G HN 0.431 nan 8.290 nan 0.000 0.491 84 V N 1.207 121.099 119.914 -0.037 0.000 2.432 84 V HA 0.350 4.473 4.120 0.005 0.000 0.271 84 V C 0.503 176.277 176.094 -0.534 0.000 1.046 84 V CA -0.354 61.796 62.300 -0.250 0.000 0.945 84 V CB 0.815 32.510 31.823 -0.213 0.000 0.992 84 V HN 0.619 nan 8.190 nan 0.000 0.471 85 K N 2.889 122.876 120.400 -0.689 0.000 2.109 85 K HA 0.778 5.101 4.320 0.005 0.000 0.243 85 K C -0.735 175.247 176.600 -1.030 0.000 1.006 85 K CA -0.659 55.130 56.287 -0.829 0.000 0.917 85 K CB 1.977 34.017 32.500 -0.767 0.000 1.081 85 K HN 0.613 nan 8.250 nan 0.000 0.468 86 V N -1.644 117.919 119.914 -0.584 0.000 2.656 86 V HA 0.433 4.556 4.120 0.005 0.000 0.307 86 V C -0.508 175.613 176.094 0.045 0.000 1.051 86 V CA -0.892 61.250 62.300 -0.263 0.000 0.893 86 V CB 1.652 33.355 31.823 -0.200 0.000 0.999 86 V HN 0.635 nan 8.190 nan 0.000 0.426 87 S N 3.157 118.978 115.700 0.201 0.000 2.462 87 S HA 0.527 5.000 4.470 0.005 0.000 0.294 87 S C 0.153 174.774 174.600 0.036 0.000 1.144 87 S CA -0.816 57.462 58.200 0.130 0.000 1.088 87 S CB 0.694 63.971 63.200 0.127 0.000 1.009 87 S HN 0.793 nan 8.310 nan 0.000 0.484 88 R N 3.845 124.310 120.500 -0.059 0.000 2.612 88 R HA 0.141 4.484 4.340 0.005 0.000 0.273 88 R C 1.003 177.362 176.300 0.099 0.000 1.376 88 R CA -0.156 55.920 56.100 -0.040 0.000 1.171 88 R CB -0.292 29.772 30.300 -0.394 0.000 1.151 88 R HN 0.643 nan 8.270 nan 0.000 0.560 89 T N 0.789 115.427 114.554 0.140 0.000 2.746 89 T HA -0.208 4.145 4.350 0.005 0.000 0.267 89 T C 0.780 175.562 174.700 0.136 0.000 1.039 89 T CA 1.311 63.480 62.100 0.114 0.000 1.142 89 T CB 0.085 69.013 68.868 0.100 0.000 0.866 89 T HN 0.444 nan 8.240 nan 0.000 0.444 90 Q N -0.457 119.465 119.800 0.205 0.000 2.274 90 Q HA 0.360 4.703 4.340 0.005 0.000 0.268 90 Q C -1.993 174.193 176.000 0.310 0.000 1.015 90 Q CA -0.652 55.264 55.803 0.187 0.000 0.775 90 Q CB 1.773 30.570 28.738 0.099 0.000 1.256 90 Q HN 0.443 nan 8.270 nan 0.000 0.442 91 W N 4.450 125.752 121.300 0.003 0.000 3.055 91 W HA 0.535 5.197 4.660 0.004 0.000 0.340 91 W C -1.192 175.276 176.519 -0.085 0.000 1.180 91 W CA -0.969 56.363 57.345 -0.021 0.000 1.077 91 W CB 1.287 30.743 29.460 -0.007 0.000 1.479 91 W HN 0.539 nan 8.180 nan 0.000 0.593 92 I N 2.478 122.817 120.570 -0.386 0.000 2.325 92 I HA -0.008 4.165 4.170 0.005 0.000 0.291 92 I C -0.024 175.839 176.117 -0.423 0.000 1.019 92 I CA 0.042 61.028 61.300 -0.523 0.000 1.302 92 I CB 0.689 38.054 38.000 -1.059 0.000 1.401 92 I HN 0.102 nan 8.210 nan 0.000 0.485 93 D N 6.123 126.408 120.400 -0.192 0.000 2.508 93 D HA 0.065 4.708 4.640 0.005 0.000 0.224 93 D C 0.809 177.067 176.300 -0.070 0.000 1.171 93 D CA -0.014 53.952 54.000 -0.057 0.000 1.006 93 D CB 0.207 41.020 40.800 0.021 0.000 1.073 93 D HN 0.332 nan 8.370 nan 0.000 0.513 94 Y N 1.209 121.543 120.300 0.058 0.000 2.298 94 Y HA -0.178 4.375 4.550 0.006 0.000 0.287 94 Y C 2.202 178.119 175.900 0.028 0.000 1.164 94 Y CA 1.026 59.136 58.100 0.017 0.000 1.229 94 Y CB -0.218 38.252 38.460 0.018 0.000 0.977 94 Y HN 0.386 nan 8.280 nan 0.000 0.538 95 E N 0.079 120.386 120.200 0.179 0.000 2.017 95 E HA -0.192 4.161 4.350 0.005 0.000 0.193 95 E C 2.055 178.706 176.600 0.084 0.000 0.997 95 E CA 1.529 57.998 56.400 0.115 0.000 0.804 95 E CB -0.085 29.673 29.700 0.096 0.000 0.757 95 E HN 0.259 nan 8.360 nan 0.000 0.448 96 Q N -0.677 119.166 119.800 0.070 0.000 2.311 96 Q HA -0.020 4.323 4.340 0.005 0.000 0.203 96 Q C 2.317 178.356 176.000 0.064 0.000 0.954 96 Q CA 0.790 56.627 55.803 0.057 0.000 0.885 96 Q CB -0.216 28.551 28.738 0.048 0.000 0.963 96 Q HN 0.402 nan 8.270 nan 0.000 0.471 97 C N 0.807 120.150 119.300 0.072 0.000 2.446 97 C HA 0.028 4.491 4.460 0.005 0.000 0.279 97 C C 0.876 175.932 174.990 0.111 0.000 1.366 97 C CA -0.170 58.910 59.018 0.102 0.000 1.763 97 C CB -0.223 27.572 27.740 0.091 0.000 1.929 97 C HN 0.452 nan 8.230 nan 0.000 0.509 98 K N -0.388 120.070 120.400 0.097 0.000 3.096 98 K HA -0.217 4.106 4.320 0.005 0.000 0.266 98 K C -0.716 175.942 176.600 0.098 0.000 1.043 98 K CA 0.361 56.701 56.287 0.089 0.000 0.758 98 K CB -1.635 30.906 32.500 0.068 0.000 1.260 98 K HN 0.519 nan 8.250 nan 0.000 0.481 99 L N 1.397 122.690 121.223 0.118 0.000 2.265 99 L HA 0.343 4.686 4.340 0.005 0.000 0.289 99 L C -0.619 176.310 176.870 0.097 0.000 1.033 99 L CA -0.237 54.663 54.840 0.099 0.000 0.814 99 L CB 1.039 43.095 42.059 -0.004 0.000 1.203 99 L HN 0.015 nan 8.230 nan 0.000 0.423 100 D N 4.789 125.210 120.400 0.035 0.000 2.274 100 D HA 0.282 4.925 4.640 0.005 0.000 0.239 100 D C 0.991 177.264 176.300 -0.044 0.000 1.104 100 D CA -0.060 53.931 54.000 -0.015 0.000 0.840 100 D CB 1.535 42.326 40.800 -0.014 0.000 1.100 100 D HN 0.531 nan 8.370 nan 0.000 0.477 101 L N 1.532 122.700 121.223 -0.092 0.000 2.375 101 L HA 0.080 4.423 4.340 0.005 0.000 0.215 101 L C 0.386 177.189 176.870 -0.112 0.000 1.108 101 L CA 0.168 54.944 54.840 -0.106 0.000 0.830 101 L CB 0.153 42.144 42.059 -0.113 0.000 0.959 101 L HN 0.231 nan 8.230 nan 0.000 0.457 102 V N 1.601 121.463 119.914 -0.087 0.000 2.509 102 V HA 0.075 4.198 4.120 0.005 0.000 0.297 102 V C 1.401 177.452 176.094 -0.071 0.000 1.014 102 V CA 1.241 63.499 62.300 -0.070 0.000 1.127 102 V CB 0.036 31.828 31.823 -0.051 0.000 0.925 102 V HN 0.670 nan 8.190 nan 0.000 0.480 103 G N 3.869 112.622 108.800 -0.078 0.000 2.162 103 G HA2 -0.215 3.748 3.960 0.005 0.000 0.260 103 G HA3 -0.215 3.748 3.960 0.005 0.000 0.260 103 G C 0.212 175.050 174.900 -0.103 0.000 0.976 103 G CA 0.091 45.144 45.100 -0.078 0.000 0.655 103 G HN 0.560 nan 8.290 nan 0.000 0.533 104 K N 0.404 120.725 120.400 -0.130 0.000 2.098 104 K HA 0.379 4.702 4.320 0.005 0.000 0.258 104 K C -0.179 176.298 176.600 -0.206 0.000 0.973 104 K CA -0.901 55.298 56.287 -0.146 0.000 0.898 104 K CB 0.715 33.144 32.500 -0.118 0.000 1.057 104 K HN 0.117 nan 8.250 nan 0.000 0.447 105 N N 1.425 119.987 118.700 -0.230 0.000 2.420 105 N HA 0.158 4.901 4.740 0.005 0.000 0.249 105 N C -0.792 174.681 175.510 -0.061 0.000 1.033 105 N CA -0.222 52.631 53.050 -0.327 0.000 0.944 105 N CB 1.132 39.163 38.487 -0.760 0.000 1.113 105 N HN 0.147 nan 8.380 nan 0.000 0.502 106 V N 3.285 123.250 119.914 0.086 0.000 2.384 106 V HA 0.311 4.434 4.120 0.005 0.000 0.287 106 V C 0.025 176.357 176.094 0.397 0.000 1.020 106 V CA -0.872 61.516 62.300 0.146 0.000 0.850 106 V CB 1.643 33.381 31.823 -0.142 0.000 0.987 106 V HN 0.413 nan 8.190 nan 0.000 0.436 107 L N 6.938 128.369 121.223 0.347 0.000 2.265 107 L HA 0.587 4.930 4.340 0.005 0.000 0.289 107 L C -0.305 176.676 176.870 0.185 0.000 1.033 107 L CA 0.204 55.176 54.840 0.219 0.000 0.814 107 L CB 0.850 43.013 42.059 0.175 0.000 1.203 107 L HN 0.524 nan 8.230 nan 0.000 0.423 108 I N 5.755 126.431 120.570 0.176 0.000 2.371 108 I HA 0.324 4.497 4.170 0.005 0.000 0.290 108 I C -0.516 175.665 176.117 0.106 0.000 1.028 108 I CA -0.475 60.910 61.300 0.141 0.000 1.345 108 I CB 1.196 39.274 38.000 0.130 0.000 1.407 108 I HN 0.244 nan 8.210 nan 0.000 0.501 109 V N 5.607 125.575 119.914 0.089 0.000 2.540 109 V HA 0.515 4.638 4.120 0.005 0.000 0.302 109 V C -0.452 175.644 176.094 0.004 0.000 1.035 109 V CA -0.434 61.912 62.300 0.075 0.000 0.873 109 V CB 1.916 33.821 31.823 0.136 0.000 0.992 109 V HN 0.676 nan 8.190 nan 0.000 0.428 110 D N 1.492 121.847 120.400 -0.074 0.000 2.652 110 D HA 0.319 4.962 4.640 0.005 0.000 0.285 110 D C 0.614 176.803 176.300 -0.185 0.000 1.173 110 D CA -0.362 53.583 54.000 -0.091 0.000 0.981 110 D CB 2.423 43.191 40.800 -0.052 0.000 1.440 110 D HN 0.545 nan 8.370 nan 0.000 0.485 111 E N 0.013 120.104 120.200 -0.182 0.000 2.102 111 E HA 0.046 4.399 4.350 0.005 0.000 0.190 111 E C 0.107 176.552 176.600 -0.258 0.000 0.971 111 E CA 0.493 56.724 56.400 -0.282 0.000 0.821 111 E CB 0.442 29.881 29.700 -0.436 0.000 0.777 111 E HN 0.061 nan 8.360 nan 0.000 0.460 112 V N 1.816 121.631 119.914 -0.164 0.000 2.733 112 V HA 0.274 4.397 4.120 0.005 0.000 0.306 112 V C -1.856 174.217 176.094 -0.036 0.000 1.084 112 V CA -0.887 61.373 62.300 -0.067 0.000 0.905 112 V CB 1.955 33.783 31.823 0.008 0.000 1.010 112 V HN 0.169 nan 8.190 nan 0.000 0.424 113 D N 4.526 124.919 120.400 -0.012 0.000 2.380 113 D HA 0.223 4.866 4.640 0.005 0.000 0.230 113 D C 0.021 176.341 176.300 0.033 0.000 1.154 113 D CA 0.188 54.210 54.000 0.037 0.000 0.859 113 D CB 1.863 42.721 40.800 0.097 0.000 1.045 113 D HN 0.749 nan 8.370 nan 0.000 0.495 114 D N 1.802 122.229 120.400 0.044 0.000 2.634 114 D HA -0.086 4.557 4.640 0.005 0.000 0.262 114 D C 1.700 178.033 176.300 0.056 0.000 1.354 114 D CA 1.478 55.511 54.000 0.055 0.000 1.028 114 D CB 0.214 41.065 40.800 0.085 0.000 1.061 114 D HN 0.431 nan 8.370 nan 0.000 0.387 115 T N -2.436 112.157 114.554 0.065 0.000 3.086 115 T HA 0.227 4.580 4.350 0.005 0.000 0.250 115 T C 1.213 175.934 174.700 0.034 0.000 1.074 115 T CA 0.529 62.658 62.100 0.049 0.000 0.988 115 T CB 0.278 69.183 68.868 0.060 0.000 0.988 115 T HN 0.353 nan 8.240 nan 0.000 0.530 116 R N 0.094 120.624 120.500 0.050 0.000 3.919 116 R HA -0.234 4.109 4.340 0.005 0.000 0.412 116 R C 1.298 177.644 176.300 0.076 0.000 1.102 116 R CA 1.326 57.455 56.100 0.048 0.000 1.082 116 R CB -2.397 27.903 30.300 -0.001 0.000 1.671 116 R HN 0.685 nan 8.270 nan 0.000 0.540 117 T N -4.755 109.866 114.554 0.112 0.000 2.812 117 T HA -0.067 4.286 4.350 0.005 0.000 0.264 117 T C 1.627 176.509 174.700 0.304 0.000 1.042 117 T CA 1.590 63.817 62.100 0.211 0.000 1.140 117 T CB -0.265 68.748 68.868 0.242 0.000 0.870 117 T HN 0.246 nan 8.240 nan 0.000 0.445 118 T N 2.580 117.263 114.554 0.215 0.000 2.684 118 T HA 0.068 4.421 4.350 0.005 0.000 0.267 118 T C 1.934 176.738 174.700 0.174 0.000 1.036 118 T CA 1.381 63.600 62.100 0.197 0.000 1.148 118 T CB -0.567 68.383 68.868 0.137 0.000 0.863 118 T HN 0.262 nan 8.240 nan 0.000 0.436 119 L N -0.019 121.284 121.223 0.132 0.000 2.056 119 L HA -0.109 4.234 4.340 0.005 0.000 0.207 119 L C 2.603 179.513 176.870 0.067 0.000 1.078 119 L CA 1.599 56.498 54.840 0.098 0.000 0.749 119 L CB -0.568 41.554 42.059 0.105 0.000 0.901 119 L HN 0.358 nan 8.230 nan 0.000 0.433 120 H N -0.815 118.231 119.070 -0.041 0.000 2.352 120 H HA -0.236 4.323 4.556 0.005 0.000 0.299 120 H C 1.982 177.174 175.328 -0.226 0.000 1.097 120 H CA 2.116 58.055 56.048 -0.182 0.000 1.311 120 H CB -0.109 29.467 29.762 -0.310 0.000 1.377 120 H HN 0.249 nan 8.280 nan 0.000 0.504 121 Y N -0.381 119.884 120.300 -0.058 0.000 2.365 121 Y HA 0.139 4.692 4.550 0.005 0.000 0.293 121 Y C 2.718 178.592 175.900 -0.043 0.000 1.119 121 Y CA 0.797 58.835 58.100 -0.103 0.000 1.203 121 Y CB -0.596 37.867 38.460 0.004 0.000 1.026 121 Y HN 0.391 nan 8.280 nan 0.000 0.549 122 A N 0.116 123.030 122.820 0.157 0.000 1.883 122 A HA -0.214 4.109 4.320 0.005 0.000 0.217 122 A C 2.189 179.785 177.584 0.020 0.000 1.186 122 A CA 1.869 53.999 52.037 0.154 0.000 0.624 122 A CB -1.138 17.933 19.000 0.118 0.000 0.822 122 A HN 0.421 nan 8.150 nan 0.000 0.444 123 L N -0.149 121.005 121.223 -0.116 0.000 2.017 123 L HA -0.125 4.218 4.340 0.005 0.000 0.208 123 L C 2.585 179.256 176.870 -0.332 0.000 1.073 123 L CA 2.742 57.397 54.840 -0.309 0.000 0.745 123 L CB -0.909 40.991 42.059 -0.266 0.000 0.894 123 L HN 0.355 nan 8.230 nan 0.000 0.432 124 S N -0.910 114.620 115.700 -0.283 0.000 2.365 124 S HA -0.219 4.254 4.470 0.005 0.000 0.225 124 S C 1.955 176.499 174.600 -0.093 0.000 1.039 124 S CA 1.545 59.605 58.200 -0.233 0.000 1.033 124 S CB -0.390 62.624 63.200 -0.311 0.000 0.887 124 S HN 0.591 nan 8.310 nan 0.000 0.447 125 E N 0.977 121.182 120.200 0.008 0.000 2.077 125 E HA -0.058 4.295 4.350 0.005 0.000 0.193 125 E C 2.176 178.899 176.600 0.205 0.000 0.989 125 E CA 0.974 57.431 56.400 0.096 0.000 0.800 125 E CB -0.540 29.259 29.700 0.164 0.000 0.746 125 E HN 0.548 nan 8.360 nan 0.000 0.452 126 L N 0.691 122.024 121.223 0.184 0.000 2.141 126 L HA -0.132 4.211 4.340 0.005 0.000 0.209 126 L C 2.330 179.246 176.870 0.076 0.000 1.094 126 L CA 0.950 55.897 54.840 0.178 0.000 0.763 126 L CB -0.312 41.757 42.059 0.017 0.000 0.908 126 L HN 0.082 nan 8.230 nan 0.000 0.437 127 E N 0.285 120.380 120.200 -0.175 0.000 2.110 127 E HA -0.230 4.123 4.350 0.005 0.000 0.193 127 E C 2.159 178.795 176.600 0.060 0.000 0.988 127 E CA 1.079 57.468 56.400 -0.019 0.000 0.804 127 E CB 0.045 29.679 29.700 -0.110 0.000 0.745 127 E HN 0.409 nan 8.360 nan 0.000 0.458 128 K N 0.672 121.090 120.400 0.031 0.000 2.026 128 K HA -0.166 4.157 4.320 0.005 0.000 0.208 128 K C 1.789 178.416 176.600 0.046 0.000 1.048 128 K CA 1.512 57.818 56.287 0.031 0.000 0.929 128 K CB -0.039 32.468 32.500 0.011 0.000 0.713 128 K HN 0.073 nan 8.250 nan 0.000 0.439 129 D N 0.702 121.158 120.400 0.094 0.000 2.104 129 D HA -0.172 4.471 4.640 0.005 0.000 0.194 129 D C 1.879 178.141 176.300 -0.063 0.000 0.994 129 D CA 1.515 55.534 54.000 0.031 0.000 0.830 129 D CB -0.344 40.538 40.800 0.138 0.000 0.959 129 D HN 0.215 nan 8.370 nan 0.000 0.452 130 A N 1.197 124.044 122.820 0.044 0.000 1.883 130 A HA -0.093 4.230 4.320 0.005 0.000 0.217 130 A C 2.353 179.942 177.584 0.009 0.000 1.186 130 A CA 2.642 54.701 52.037 0.036 0.000 0.624 130 A CB -0.887 18.227 19.000 0.190 0.000 0.822 130 A HN 0.253 nan 8.150 nan 0.000 0.444 131 A N -0.327 122.515 122.820 0.036 0.000 1.877 131 A HA -0.189 4.134 4.320 0.005 0.000 0.216 131 A C 1.914 179.495 177.584 -0.005 0.000 1.186 131 A CA 1.745 53.794 52.037 0.019 0.000 0.620 131 A CB -0.596 18.420 19.000 0.026 0.000 0.822 131 A HN 0.639 nan 8.150 nan 0.000 0.443 132 E N -0.564 119.628 120.200 -0.014 0.000 2.153 132 E HA -0.206 4.147 4.350 0.005 0.000 0.194 132 E C 2.207 178.784 176.600 -0.038 0.000 0.988 132 E CA 1.256 57.643 56.400 -0.022 0.000 0.811 132 E CB -0.131 29.557 29.700 -0.019 0.000 0.746 132 E HN 0.739 nan 8.360 nan 0.000 0.466 133 Q N -0.304 119.456 119.800 -0.068 0.000 2.245 133 Q HA 0.001 4.344 4.340 0.005 0.000 0.201 133 Q C 2.048 178.018 176.000 -0.049 0.000 0.955 133 Q CA 0.932 56.687 55.803 -0.080 0.000 0.870 133 Q CB 0.144 28.792 28.738 -0.151 0.000 0.945 133 Q HN 0.209 nan 8.270 nan 0.000 0.461 134 A N 1.227 124.025 122.820 -0.037 0.000 1.898 134 A HA -0.115 4.208 4.320 0.005 0.000 0.214 134 A C 1.782 179.357 177.584 -0.015 0.000 1.183 134 A CA 1.026 53.049 52.037 -0.024 0.000 0.622 134 A CB -0.080 18.911 19.000 -0.016 0.000 0.824 134 A HN 0.101 nan 8.150 nan 0.000 0.444 135 K N 0.063 120.455 120.400 -0.012 0.000 2.288 135 K HA 0.105 4.428 4.320 0.005 0.000 0.201 135 K C 1.976 178.572 176.600 -0.008 0.000 1.048 135 K CA 0.768 57.050 56.287 -0.007 0.000 0.956 135 K CB -0.176 32.321 32.500 -0.004 0.000 0.746 135 K HN 0.429 nan 8.250 nan 0.000 0.461 136 A N 1.474 124.287 122.820 -0.011 0.000 1.968 136 A HA -0.107 4.216 4.320 0.005 0.000 0.217 136 A C 1.572 179.152 177.584 -0.006 0.000 1.169 136 A CA 1.219 53.251 52.037 -0.008 0.000 0.638 136 A CB -0.019 18.975 19.000 -0.010 0.000 0.812 136 A HN 0.135 nan 8.150 nan 0.000 0.446 137 K N -1.302 119.092 120.400 -0.009 0.000 2.374 137 K HA 0.267 4.590 4.320 0.005 0.000 0.196 137 K C 0.677 177.273 176.600 -0.006 0.000 1.023 137 K CA 0.393 56.676 56.287 -0.008 0.000 1.103 137 K CB 0.219 32.713 32.500 -0.011 0.000 0.848 137 K HN 0.574 nan 8.250 nan 0.000 0.528 138 G N 2.371 111.167 108.800 -0.006 0.000 2.256 138 G HA2 -0.248 3.715 3.960 0.005 0.000 0.272 138 G HA3 -0.248 3.715 3.960 0.005 0.000 0.272 138 G C -0.151 174.746 174.900 -0.005 0.000 1.076 138 G CA -0.158 44.940 45.100 -0.004 0.000 0.882 138 G HN 0.240 nan 8.290 nan 0.000 0.497 139 I N 0.405 120.972 120.570 -0.006 0.000 2.354 139 I HA 0.312 4.485 4.170 0.005 0.000 0.292 139 I C -0.307 175.807 176.117 -0.004 0.000 0.989 139 I CA -0.756 60.541 61.300 -0.006 0.000 1.188 139 I CB 1.672 39.666 38.000 -0.010 0.000 1.342 139 I HN 0.043 nan 8.210 nan 0.000 0.457 140 D N 5.009 125.407 120.400 -0.002 0.000 2.412 140 D HA 0.096 4.739 4.640 0.005 0.000 0.224 140 D C 1.137 177.438 176.300 0.001 0.000 1.093 140 D CA -0.187 53.813 54.000 0.000 0.000 0.850 140 D CB 1.462 42.262 40.800 0.001 0.000 1.046 140 D HN 0.694 nan 8.370 nan 0.000 0.507 141 T N 0.726 115.282 114.554 0.004 0.000 3.035 141 T HA -0.043 4.310 4.350 0.005 0.000 0.268 141 T C 1.160 175.864 174.700 0.008 0.000 1.109 141 T CA 0.552 62.655 62.100 0.005 0.000 1.119 141 T CB 0.310 69.184 68.868 0.011 0.000 0.900 141 T HN 0.252 nan 8.240 nan 0.000 0.503 142 E N 1.109 121.314 120.200 0.008 0.000 2.318 142 E HA 0.111 4.464 4.350 0.005 0.000 0.193 142 E C 1.956 178.559 176.600 0.006 0.000 0.998 142 E CA 0.521 56.926 56.400 0.009 0.000 0.859 142 E CB 0.038 29.744 29.700 0.009 0.000 0.812 142 E HN 0.589 nan 8.360 nan 0.000 0.492 143 K N 0.913 121.315 120.400 0.003 0.000 2.166 143 K HA 0.010 4.334 4.320 0.005 0.000 0.201 143 K C 0.257 176.857 176.600 0.000 0.000 1.052 143 K CA 0.655 56.943 56.287 0.002 0.000 0.969 143 K CB 0.428 32.928 32.500 0.001 0.000 0.761 143 K HN -0.038 nan 8.250 nan 0.000 0.459 144 S N 1.369 117.068 115.700 -0.001 0.000 2.532 144 S HA 0.300 4.773 4.470 0.005 0.000 0.256 144 S C -2.161 172.437 174.600 -0.004 0.000 1.298 144 S CA -1.361 56.837 58.200 -0.003 0.000 1.166 144 S CB 1.591 64.787 63.200 -0.006 0.000 1.022 144 S HN 0.065 nan 8.310 nan 0.000 0.480 145 P HA -0.063 nan 4.420 nan 0.000 0.236 145 P C 1.244 178.538 177.300 -0.009 0.000 1.177 145 P CA 0.615 63.714 63.100 -0.002 0.000 0.773 145 P CB 0.206 31.907 31.700 0.002 0.000 0.878 146 E N -0.037 120.155 120.200 -0.014 0.000 2.347 146 E HA -0.081 4.272 4.350 0.005 0.000 0.196 146 E C 1.227 177.810 176.600 -0.029 0.000 1.008 146 E CA 0.900 57.286 56.400 -0.022 0.000 0.852 146 E CB -0.542 29.146 29.700 -0.021 0.000 0.783 146 E HN 0.215 nan 8.360 nan 0.000 0.505 147 M N 0.744 120.329 119.600 -0.024 0.000 2.428 147 M HA 0.224 4.707 4.480 0.005 0.000 0.239 147 M C 0.771 177.052 176.300 -0.032 0.000 1.121 147 M CA -0.045 55.237 55.300 -0.029 0.000 1.019 147 M CB -0.241 32.346 32.600 -0.022 0.000 1.485 147 M HN -0.079 nan 8.290 nan 0.000 0.484 148 K N 1.983 122.368 120.400 -0.024 0.000 2.401 148 K HA 0.102 4.425 4.320 0.005 0.000 0.278 148 K C -0.469 176.103 176.600 -0.047 0.000 1.018 148 K CA 0.303 56.580 56.287 -0.016 0.000 0.981 148 K CB 0.785 33.288 32.500 0.005 0.000 0.933 148 K HN 0.010 nan 8.250 nan 0.000 0.477 149 T N 3.768 118.288 114.554 -0.057 0.000 2.814 149 T HA 0.055 4.408 4.350 0.005 0.000 0.297 149 T C -0.190 174.401 174.700 -0.181 0.000 0.956 149 T CA -0.255 61.737 62.100 -0.180 0.000 1.123 149 T CB 0.330 69.047 68.868 -0.251 0.000 0.902 149 T HN 0.509 nan 8.240 nan 0.000 0.528 150 N N 2.183 120.750 118.700 -0.222 0.000 2.469 150 N HA 0.418 5.161 4.740 0.005 0.000 0.253 150 N C -1.357 174.169 175.510 0.027 0.000 0.970 150 N CA -0.454 52.576 53.050 -0.033 0.000 0.940 150 N CB 0.277 38.758 38.487 -0.010 0.000 1.128 150 N HN 0.356 nan 8.380 nan 0.000 0.503 151 F N 1.250 121.359 119.950 0.266 0.000 2.404 151 F HA 0.609 5.139 4.527 0.005 0.000 0.339 151 F C 1.281 177.182 175.800 0.168 0.000 1.105 151 F CA -0.372 57.776 58.000 0.247 0.000 1.087 151 F CB 1.787 40.865 39.000 0.130 0.000 1.143 151 F HN 0.363 nan 8.300 nan 0.000 0.491 152 G N 3.051 111.935 108.800 0.140 0.000 2.533 152 G HA2 0.751 4.714 3.960 0.005 0.000 0.304 152 G HA3 0.751 4.714 3.960 0.005 0.000 0.304 152 G C -1.570 173.295 174.900 -0.059 0.000 1.263 152 G CA -0.698 44.200 45.100 -0.336 0.000 0.964 152 G HN 0.542 nan 8.290 nan 0.000 0.479 153 I N 0.758 121.322 120.570 -0.010 0.000 2.436 153 I HA 0.381 4.554 4.170 0.005 0.000 0.289 153 I C -1.352 174.804 176.117 0.065 0.000 1.010 153 I CA -0.685 60.640 61.300 0.041 0.000 1.098 153 I CB 2.171 40.219 38.000 0.080 0.000 1.266 153 I HN 0.410 nan 8.210 nan 0.000 0.434 154 F N 8.066 127.976 119.950 -0.068 0.000 2.467 154 F HA 0.770 5.300 4.527 0.005 0.000 0.336 154 F C -1.233 174.490 175.800 -0.130 0.000 1.123 154 F CA -0.669 57.274 58.000 -0.095 0.000 0.964 154 F CB 1.352 40.293 39.000 -0.098 0.000 1.136 154 F HN 0.141 nan 8.300 nan 0.000 0.447 155 V N 7.365 126.664 119.914 -1.026 0.000 3.007 155 V HA 0.334 4.457 4.120 0.005 0.000 0.311 155 V C 0.240 175.708 176.094 -1.043 0.000 1.120 155 V CA -0.701 61.063 62.300 -0.894 0.000 0.980 155 V CB 2.416 33.983 31.823 -0.427 0.000 1.033 155 V HN 0.928 nan 8.190 nan 0.000 0.429 156 L N 2.583 123.351 121.223 -0.758 0.000 2.068 156 L HA 0.177 4.520 4.340 0.005 0.000 0.204 156 L C 0.161 176.664 176.870 -0.611 0.000 1.076 156 L CA 1.018 55.477 54.840 -0.636 0.000 0.753 156 L CB -0.123 41.609 42.059 -0.545 0.000 0.910 156 L HN 0.669 nan 8.230 nan 0.000 0.439 157 H N -1.409 117.537 119.070 -0.206 0.000 2.609 157 H HA 0.275 4.834 4.556 0.005 0.000 0.344 157 H C -1.229 173.995 175.328 -0.174 0.000 1.040 157 H CA -0.819 55.093 56.048 -0.228 0.000 1.216 157 H CB 1.844 31.382 29.762 -0.373 0.000 1.529 157 H HN -0.153 nan 8.280 nan 0.000 0.519 158 D N 2.742 123.144 120.400 0.003 0.000 2.460 158 D HA 0.137 4.780 4.640 0.005 0.000 0.232 158 D C -0.684 175.616 176.300 -0.000 0.000 1.079 158 D CA -0.756 53.264 54.000 0.033 0.000 0.864 158 D CB 0.579 41.450 40.800 0.119 0.000 1.048 158 D HN 0.313 nan 8.370 nan 0.000 0.523 159 K N 2.452 122.841 120.400 -0.017 0.000 2.412 159 K HA 0.019 4.342 4.320 0.005 0.000 0.281 159 K C 1.127 177.730 176.600 0.005 0.000 1.027 159 K CA -0.028 56.248 56.287 -0.017 0.000 0.989 159 K CB 0.781 33.282 32.500 0.003 0.000 0.935 159 K HN 0.546 nan 8.250 nan 0.000 0.475 160 Q N 2.320 122.124 119.800 0.006 0.000 2.387 160 Q HA -0.048 4.295 4.340 0.005 0.000 0.211 160 Q C -0.284 175.720 176.000 0.007 0.000 0.952 160 Q CA 0.346 56.153 55.803 0.007 0.000 0.957 160 Q CB -0.349 28.393 28.738 0.007 0.000 1.002 160 Q HN 0.396 nan 8.270 nan 0.000 0.502 161 K N 0.960 121.368 120.400 0.014 0.000 2.138 161 K HA 0.352 4.675 4.320 0.005 0.000 0.251 161 K C -2.205 174.397 176.600 0.003 0.000 1.015 161 K CA -1.617 54.679 56.287 0.015 0.000 0.917 161 K CB -0.222 32.296 32.500 0.029 0.000 1.021 161 K HN -0.128 nan 8.250 nan 0.000 0.485 162 P HA 0.039 nan 4.420 nan 0.000 0.271 162 P C -1.063 176.231 177.300 -0.009 0.000 1.220 162 P CA -0.108 62.986 63.100 -0.009 0.000 0.768 162 P CB 0.600 32.296 31.700 -0.008 0.000 0.848 163 K N 2.936 123.321 120.400 -0.025 0.000 2.185 163 K HA 0.166 4.489 4.320 0.005 0.000 0.271 163 K C 1.085 177.664 176.600 -0.035 0.000 1.013 163 K CA -0.354 55.916 56.287 -0.028 0.000 0.943 163 K CB 1.183 33.652 32.500 -0.052 0.000 0.998 163 K HN 0.394 nan 8.250 nan 0.000 0.468 164 K N 0.256 120.641 120.400 -0.025 0.000 2.356 164 K HA 0.121 4.444 4.320 0.005 0.000 0.195 164 K C 0.351 176.906 176.600 -0.075 0.000 1.037 164 K CA 0.201 56.472 56.287 -0.028 0.000 1.014 164 K CB 0.614 33.119 32.500 0.008 0.000 0.815 164 K HN 0.620 nan 8.250 nan 0.000 0.507 165 A N 1.757 124.506 122.820 -0.118 0.000 2.556 165 A HA 0.408 4.731 4.320 0.005 0.000 0.294 165 A C -1.647 175.780 177.584 -0.262 0.000 1.091 165 A CA -0.983 50.889 52.037 -0.274 0.000 0.704 165 A CB 1.300 20.089 19.000 -0.351 0.000 1.300 165 A HN 0.143 nan 8.150 nan 0.000 0.406 166 D N -0.424 119.752 120.400 -0.375 0.000 2.442 166 D HA 0.728 5.372 4.640 0.005 0.000 0.254 166 D C -0.533 175.709 176.300 -0.097 0.000 1.069 166 D CA -0.487 53.388 54.000 -0.209 0.000 1.017 166 D CB 0.738 41.436 40.800 -0.170 0.000 1.172 166 D HN 0.416 nan 8.370 nan 0.000 0.561 167 L N -1.225 119.956 121.223 -0.070 0.000 2.333 167 L HA 0.519 4.862 4.340 0.005 0.000 0.263 167 L C -2.370 174.476 176.870 -0.040 0.000 1.014 167 L CA -2.351 52.475 54.840 -0.022 0.000 0.820 167 L CB 2.233 44.248 42.059 -0.074 0.000 1.352 167 L HN 0.284 nan 8.230 nan 0.000 0.421 168 P HA -0.006 nan 4.420 nan 0.000 0.262 168 P C 0.126 177.405 177.300 -0.035 0.000 1.182 168 P CA 0.116 63.207 63.100 -0.015 0.000 0.761 168 P CB 0.830 32.534 31.700 0.006 0.000 0.795 169 A N 4.464 127.264 122.820 -0.034 0.000 1.917 169 A HA -0.270 4.053 4.320 0.005 0.000 0.219 169 A C 1.930 179.493 177.584 -0.034 0.000 1.182 169 A CA 2.107 54.118 52.037 -0.043 0.000 0.633 169 A CB -1.035 17.945 19.000 -0.033 0.000 0.819 169 A HN 0.723 nan 8.150 nan 0.000 0.448 170 E N -0.965 119.227 120.200 -0.013 0.000 2.085 170 E HA -0.223 4.130 4.350 0.005 0.000 0.194 170 E C 2.049 178.650 176.600 0.000 0.000 0.994 170 E CA 1.461 57.861 56.400 0.000 0.000 0.801 170 E CB -0.424 29.288 29.700 0.018 0.000 0.743 170 E HN 0.617 nan 8.360 nan 0.000 0.453 171 M N 0.228 119.829 119.600 0.003 0.000 2.200 171 M HA -0.040 4.443 4.480 0.005 0.000 0.265 171 M C 2.083 178.361 176.300 -0.036 0.000 1.066 171 M CA 0.914 56.218 55.300 0.008 0.000 1.127 171 M CB 0.078 32.701 32.600 0.038 0.000 1.379 171 M HN 0.250 nan 8.290 nan 0.000 0.420 172 L N 1.709 122.876 121.223 -0.093 0.000 2.109 172 L HA -0.153 4.190 4.340 0.005 0.000 0.207 172 L C 1.835 178.618 176.870 -0.146 0.000 1.086 172 L CA 1.671 56.388 54.840 -0.204 0.000 0.760 172 L CB -0.707 41.213 42.059 -0.231 0.000 0.910 172 L HN 0.482 nan 8.230 nan 0.000 0.437 173 N N -2.018 116.632 118.700 -0.084 0.000 2.398 173 N HA -0.041 4.702 4.740 0.005 0.000 0.188 173 N C -0.143 175.345 175.510 -0.037 0.000 1.122 173 N CA 0.130 53.147 53.050 -0.056 0.000 0.866 173 N CB -0.491 37.971 38.487 -0.042 0.000 0.970 173 N HN 0.204 nan 8.380 nan 0.000 0.462 174 D N 0.360 120.735 120.400 -0.041 0.000 2.280 174 D HA 0.257 4.900 4.640 0.005 0.000 0.236 174 D C 0.107 176.349 176.300 -0.095 0.000 1.082 174 D CA -0.404 53.570 54.000 -0.044 0.000 0.834 174 D CB 1.557 42.340 40.800 -0.028 0.000 1.100 174 D HN -0.157 nan 8.370 nan 0.000 0.486 175 K N 1.662 122.013 120.400 -0.082 0.000 2.432 175 K HA 0.118 4.441 4.320 0.005 0.000 0.196 175 K C 0.780 177.212 176.600 -0.281 0.000 1.038 175 K CA 0.404 56.615 56.287 -0.126 0.000 0.986 175 K CB 0.255 32.749 32.500 -0.011 0.000 0.782 175 K HN 0.249 nan 8.250 nan 0.000 0.485 176 N N -0.012 118.569 118.700 -0.199 0.000 2.214 176 N HA 0.100 4.843 4.740 0.005 0.000 0.214 176 N C 0.652 176.048 175.510 -0.190 0.000 1.132 176 N CA 0.153 53.156 53.050 -0.078 0.000 0.856 176 N CB 0.684 39.273 38.487 0.170 0.000 1.020 176 N HN 0.048 nan 8.380 nan 0.000 0.509 177 R N -0.873 119.335 120.500 -0.488 0.000 2.306 177 R HA 0.144 4.487 4.340 0.005 0.000 0.183 177 R C -0.089 175.885 176.300 -0.542 0.000 0.937 177 R CA 0.050 55.946 56.100 -0.340 0.000 1.118 177 R CB 0.043 30.307 30.300 -0.059 0.000 1.224 177 R HN 0.103 nan 8.270 nan 0.000 0.597 178 Y N 1.143 121.079 120.300 -0.607 0.000 2.367 178 Y HA 0.369 4.922 4.550 0.005 0.000 0.342 178 Y C -1.136 174.435 175.900 -0.549 0.000 0.979 178 Y CA -0.863 56.983 58.100 -0.424 0.000 1.161 178 Y CB 0.395 38.729 38.460 -0.211 0.000 1.155 178 Y HN -0.172 nan 8.280 nan 0.000 0.503 179 F N 5.513 125.215 119.950 -0.414 0.000 2.366 179 F HA 0.626 5.156 4.527 0.005 0.000 0.366 179 F C -0.018 175.563 175.800 -0.365 0.000 1.096 179 F CA -0.832 57.041 58.000 -0.213 0.000 1.060 179 F CB 1.142 40.160 39.000 0.031 0.000 1.282 179 F HN 0.634 nan 8.300 nan 0.000 0.450 180 A N 2.009 124.708 122.820 -0.202 0.000 2.256 180 A HA 0.701 5.024 4.320 0.005 0.000 0.317 180 A C 1.075 178.653 177.584 -0.009 0.000 1.318 180 A CA -0.048 51.875 52.037 -0.191 0.000 0.894 180 A CB 0.679 19.619 19.000 -0.099 0.000 1.165 180 A HN 0.911 nan 8.150 nan 0.000 0.525 181 A N 2.732 125.549 122.820 -0.005 0.000 1.927 181 A HA -0.079 4.244 4.320 0.005 0.000 0.220 181 A C 1.195 178.802 177.584 0.039 0.000 1.185 181 A CA 2.118 54.212 52.037 0.095 0.000 0.639 181 A CB -0.154 18.905 19.000 0.097 0.000 0.820 181 A HN 0.711 nan 8.150 nan 0.000 0.451 182 K N -0.942 119.449 120.400 -0.015 0.000 2.581 182 K HA 0.334 4.657 4.320 0.005 0.000 0.249 182 K C -1.456 175.159 176.600 0.023 0.000 0.966 182 K CA -0.220 56.074 56.287 0.011 0.000 0.811 182 K CB 1.567 34.070 32.500 0.004 0.000 1.223 182 K HN 0.067 nan 8.250 nan 0.000 0.438 183 T N 3.445 118.011 114.554 0.021 0.000 2.752 183 T HA 0.259 4.612 4.350 0.005 0.000 0.295 183 T C -0.127 174.567 174.700 -0.010 0.000 0.923 183 T CA -0.492 61.618 62.100 0.016 0.000 1.112 183 T CB 0.159 69.045 68.868 0.030 0.000 0.884 183 T HN 0.372 nan 8.240 nan 0.000 0.525 184 V N 2.364 122.251 119.914 -0.045 0.000 2.960 184 V HA 0.789 4.912 4.120 0.005 0.000 0.315 184 V C -2.623 173.458 176.094 -0.022 0.000 1.087 184 V CA -3.151 59.105 62.300 -0.074 0.000 0.982 184 V CB 1.628 33.278 31.823 -0.289 0.000 1.039 184 V HN 0.471 nan 8.190 nan 0.000 0.437 185 P HA 0.085 nan 4.420 nan 0.000 0.270 185 P C -0.687 176.671 177.300 0.097 0.000 1.223 185 P CA 0.168 63.302 63.100 0.056 0.000 0.785 185 P CB 0.445 32.177 31.700 0.053 0.000 0.923 186 D N 1.689 122.133 120.400 0.073 0.000 2.498 186 D HA 0.109 4.752 4.640 0.005 0.000 0.229 186 D C -0.359 176.008 176.300 0.111 0.000 1.188 186 D CA 0.390 54.443 54.000 0.089 0.000 1.028 186 D CB -0.579 40.258 40.800 0.061 0.000 1.087 186 D HN 0.168 nan 8.370 nan 0.000 0.510 187 K N 1.703 122.212 120.400 0.181 0.000 2.480 187 K HA 0.294 4.617 4.320 0.005 0.000 0.258 187 K C -0.829 175.894 176.600 0.205 0.000 0.990 187 K CA -1.077 55.278 56.287 0.113 0.000 0.857 187 K CB 1.892 34.341 32.500 -0.086 0.000 1.384 187 K HN 0.265 nan 8.250 nan 0.000 0.446 188 W N 3.028 124.284 121.300 -0.074 0.000 2.345 188 W HA 0.222 4.884 4.660 0.004 0.000 0.308 188 W C -1.361 175.025 176.519 -0.222 0.000 1.273 188 W CA -0.035 57.279 57.345 -0.052 0.000 1.243 188 W CB 0.316 29.729 29.460 -0.079 0.000 1.260 188 W HN 0.484 nan 8.180 nan 0.000 0.509 189 Y N 3.914 123.768 120.300 -0.743 0.000 2.328 189 Y HA 0.422 4.975 4.550 0.005 0.000 0.337 189 Y C 0.609 175.943 175.900 -0.943 0.000 1.008 189 Y CA -0.626 56.996 58.100 -0.797 0.000 1.129 189 Y CB 1.320 39.275 38.460 -0.841 0.000 1.185 189 Y HN 0.452 nan 8.280 nan 0.000 0.476 190 A N 4.881 127.305 122.820 -0.660 0.000 2.269 190 A HA 0.519 4.842 4.320 0.005 0.000 0.302 190 A C -1.330 176.004 177.584 -0.416 0.000 1.266 190 A CA -0.446 51.340 52.037 -0.420 0.000 0.894 190 A CB -0.412 18.343 19.000 -0.410 0.000 1.147 190 A HN 0.709 nan 8.150 nan 0.000 0.537 191 Y N 3.766 123.870 120.300 -0.326 0.000 2.301 191 Y HA 0.316 4.869 4.550 0.004 0.000 0.325 191 Y C -1.092 174.256 175.900 -0.920 0.000 1.203 191 Y CA -1.756 55.890 58.100 -0.757 0.000 1.255 191 Y CB 0.836 38.493 38.460 -1.338 0.000 1.232 191 Y HN 0.560 nan 8.280 nan 0.000 0.501 192 P HA -0.183 nan 4.420 nan 0.000 0.218 192 P C 0.762 177.637 177.300 -0.708 0.000 1.149 192 P CA 1.741 64.155 63.100 -1.143 0.000 0.817 192 P CB -0.120 30.649 31.700 -1.553 0.000 0.785 193 W N 0.879 122.056 121.300 -0.205 0.000 2.800 193 W HA 0.167 4.829 4.660 0.004 0.000 0.249 193 W C 1.236 177.801 176.519 0.077 0.000 1.294 193 W CA 0.227 57.620 57.345 0.080 0.000 1.402 193 W CB -1.522 28.048 29.460 0.185 0.000 1.126 193 W HN -0.025 nan 8.180 nan 0.000 0.652 194 E N 0.622 120.776 120.200 -0.076 0.000 2.474 194 E HA 0.019 4.372 4.350 0.005 0.000 0.194 194 E C 0.538 177.184 176.600 0.076 0.000 1.041 194 E CA 0.093 56.533 56.400 0.068 0.000 0.874 194 E CB 0.257 29.986 29.700 0.048 0.000 0.914 194 E HN 0.060 nan 8.360 nan 0.000 0.498 195 S N 0.527 116.223 115.700 -0.006 0.000 2.525 195 S HA 0.111 4.584 4.470 0.005 0.000 0.278 195 S C 1.009 175.675 174.600 0.111 0.000 1.234 195 S CA -0.458 57.780 58.200 0.063 0.000 1.058 195 S CB 1.000 64.147 63.200 -0.089 0.000 0.983 195 S HN 0.223 nan 8.310 nan 0.000 0.495 196 T N 0.195 114.834 114.554 0.140 0.000 3.069 196 T HA 0.256 4.609 4.350 0.005 0.000 0.252 196 T C -0.071 174.704 174.700 0.126 0.000 1.053 196 T CA -0.203 61.970 62.100 0.121 0.000 0.964 196 T CB 0.012 68.940 68.868 0.101 0.000 1.005 196 T HN 0.483 nan 8.240 nan 0.000 0.532 197 D N 0.378 120.881 120.400 0.171 0.000 2.405 197 D HA 0.281 4.924 4.640 0.005 0.000 0.264 197 D C 0.385 176.835 176.300 0.250 0.000 1.240 197 D CA -0.599 53.515 54.000 0.190 0.000 0.893 197 D CB 0.872 41.780 40.800 0.179 0.000 1.198 197 D HN 0.072 nan 8.370 nan 0.000 0.514 198 I N 2.628 123.310 120.570 0.187 0.000 2.546 198 I HA -0.129 4.044 4.170 0.005 0.000 0.255 198 I C 1.799 178.027 176.117 0.185 0.000 1.163 198 I CA 0.976 62.384 61.300 0.180 0.000 1.457 198 I CB 0.320 38.425 38.000 0.175 0.000 1.092 198 I HN 0.228 nan 8.210 nan 0.000 0.434 199 V N 0.346 120.359 119.914 0.166 0.000 2.237 199 V HA -0.305 3.818 4.120 0.005 0.000 0.245 199 V C 2.311 178.482 176.094 0.128 0.000 1.046 199 V CA 2.347 64.726 62.300 0.131 0.000 1.007 199 V CB -1.037 30.855 31.823 0.114 0.000 0.638 199 V HN 0.516 nan 8.190 nan 0.000 0.445 200 F N 0.899 120.863 119.950 0.024 0.000 2.095 200 F HA -0.271 4.259 4.527 0.005 0.000 0.298 200 F C 2.425 178.166 175.800 -0.098 0.000 1.104 200 F CA 2.442 60.416 58.000 -0.043 0.000 1.232 200 F CB -0.704 38.273 39.000 -0.039 0.000 0.987 200 F HN 0.303 nan 8.300 nan 0.000 0.475 201 H N -0.563 118.403 119.070 -0.174 0.000 2.319 201 H HA -0.160 4.399 4.556 0.005 0.000 0.297 201 H C 2.122 177.293 175.328 -0.261 0.000 1.097 201 H CA 2.657 58.560 56.048 -0.242 0.000 1.285 201 H CB -0.381 29.408 29.762 0.046 0.000 1.368 201 H HN 0.305 nan 8.280 nan 0.000 0.495 202 T N 1.124 115.705 114.554 0.044 0.000 2.821 202 T HA -0.088 4.265 4.350 0.005 0.000 0.267 202 T C 2.021 176.660 174.700 -0.102 0.000 1.046 202 T CA 0.884 62.997 62.100 0.021 0.000 1.139 202 T CB 0.022 68.940 68.868 0.083 0.000 0.871 202 T HN 0.304 nan 8.240 nan 0.000 0.454 203 R N 1.080 121.479 120.500 -0.168 0.000 2.083 203 R HA 0.021 4.364 4.340 0.005 0.000 0.237 203 R C 2.378 178.501 176.300 -0.296 0.000 1.137 203 R CA 1.152 57.136 56.100 -0.194 0.000 0.951 203 R CB -0.698 29.494 30.300 -0.179 0.000 0.851 203 R HN 0.383 nan 8.270 nan 0.000 0.434 204 M N 0.337 119.605 119.600 -0.554 0.000 2.117 204 M HA -0.038 4.445 4.480 0.005 0.000 0.262 204 M C 2.416 178.509 176.300 -0.345 0.000 1.065 204 M CA 1.588 56.511 55.300 -0.627 0.000 1.114 204 M CB -1.171 30.621 32.600 -1.347 0.000 1.361 204 M HN 0.138 nan 8.290 nan 0.000 0.408 205 A N 0.565 123.223 122.820 -0.269 0.000 1.877 205 A HA -0.144 4.179 4.320 0.005 0.000 0.216 205 A C 2.254 179.804 177.584 -0.058 0.000 1.186 205 A CA 1.499 53.471 52.037 -0.109 0.000 0.620 205 A CB -0.867 18.116 19.000 -0.028 0.000 0.822 205 A HN 0.456 nan 8.150 nan 0.000 0.443 206 I N -0.725 119.811 120.570 -0.057 0.000 2.226 206 I HA -0.252 3.921 4.170 0.005 0.000 0.245 206 I C 2.546 178.639 176.117 -0.040 0.000 1.100 206 I CA 1.802 63.087 61.300 -0.025 0.000 1.374 206 I CB -0.343 37.646 38.000 -0.019 0.000 1.057 206 I HN 0.537 nan 8.210 nan 0.000 0.413 207 E N 0.913 121.065 120.200 -0.080 0.000 2.110 207 E HA -0.271 4.082 4.350 0.005 0.000 0.193 207 E C 2.061 178.622 176.600 -0.064 0.000 0.988 207 E CA 1.294 57.648 56.400 -0.077 0.000 0.804 207 E CB 0.056 29.688 29.700 -0.113 0.000 0.745 207 E HN 0.528 nan 8.360 nan 0.000 0.458 208 Q N -1.201 118.554 119.800 -0.075 0.000 2.425 208 Q HA 0.108 4.451 4.340 0.005 0.000 0.204 208 Q C 0.851 176.828 176.000 -0.038 0.000 0.933 208 Q CA 0.422 56.187 55.803 -0.063 0.000 0.939 208 Q CB 0.845 29.534 28.738 -0.082 0.000 1.044 208 Q HN 0.476 nan 8.270 nan 0.000 0.513 209 G N 1.688 110.479 108.800 -0.015 0.000 2.137 209 G HA2 -0.208 3.755 3.960 0.005 0.000 0.237 209 G HA3 -0.208 3.755 3.960 0.005 0.000 0.237 209 G C -0.030 174.895 174.900 0.042 0.000 1.002 209 G CA 0.017 45.130 45.100 0.022 0.000 0.702 209 G HN 0.268 nan 8.290 nan 0.000 0.515 210 N N 1.010 119.726 118.700 0.026 0.000 2.714 210 N HA 0.378 5.121 4.740 0.005 0.000 0.298 210 N C -0.496 175.086 175.510 0.119 0.000 1.298 210 N CA 0.407 53.488 53.050 0.051 0.000 1.007 210 N CB 0.778 39.264 38.487 -0.002 0.000 1.318 210 N HN 0.667 nan 8.380 nan 0.000 0.516 211 D N -0.731 119.771 120.400 0.169 0.000 2.837 211 D HA 0.256 4.899 4.640 0.005 0.000 0.220 211 D C 0.408 176.835 176.300 0.211 0.000 1.236 211 D CA -0.648 53.462 54.000 0.183 0.000 0.838 211 D CB 1.425 42.288 40.800 0.106 0.000 1.647 211 D HN 0.023 nan 8.370 nan 0.000 0.486 212 I N 3.455 124.130 120.570 0.174 0.000 6.170 212 I HA -0.346 3.827 4.170 0.005 0.000 0.126 212 I C 0.408 176.541 176.117 0.028 0.000 1.661 212 I CA 0.484 61.819 61.300 0.059 0.000 2.441 212 I CB -0.541 37.484 38.000 0.042 0.000 3.131 212 I HN 0.473 nan 8.210 nan 0.000 0.276 213 F N 1.451 121.432 119.950 0.052 0.000 2.664 213 F HA 0.184 4.714 4.527 0.005 0.000 0.297 213 F C 1.024 176.845 175.800 0.035 0.000 1.164 213 F CA 0.527 58.553 58.000 0.043 0.000 1.472 213 F CB -0.614 38.416 39.000 0.050 0.000 1.108 213 F HN 0.145 nan 8.300 nan 0.000 0.596 214 I N 0.000 120.365 120.570 -0.342 0.000 2.984 214 I HA 0.000 4.173 4.170 0.005 0.000 0.288 214 I CA 0.000 61.159 61.300 -0.235 0.000 1.566 214 I CB 0.000 37.789 38.000 -0.351 0.000 1.214 214 I HN 0.000 nan 8.210 nan 0.000 0.494