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 3js4_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMFELSDLPY EGLEPYISSH LLDRHYNGHH KTYVDVLNKL VVGTEFEGLG DATA SEQUENCE NESLGDIVVK AHNSGSAGRA IFNNAAQIWN HDFYWQSMKP NGGGNPPEKL DATA SEQUENCE REMIEHSFGS VEGFNNAFTT SGLGQFGSGW VWLVYDEDAK ALKVVSTANA DATA SEQUENCE DSPLLTQGQL PLATMDVWEH AYYLDYLNLR KKYIDVFLEH LLNWDFVLGR DATA SEQUENCE LEDAGVL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.488 174.600 -0.187 0.000 1.055 0 S CA 0.000 58.135 58.200 -0.109 0.000 1.107 0 S CB 0.000 63.135 63.200 -0.108 0.000 0.593 1 M N 1.865 121.336 119.600 -0.215 0.000 2.631 1 M HA 0.598 5.078 4.480 -0.001 0.000 0.288 1 M C -1.443 174.655 176.300 -0.336 0.000 1.260 1 M CA -0.518 54.607 55.300 -0.291 0.000 0.842 1 M CB 1.562 34.101 32.600 -0.102 0.000 1.743 1 M HN 0.569 nan 8.290 nan 0.000 0.461 2 F N 1.078 121.053 119.950 0.042 0.000 2.429 2 F HA 0.349 4.876 4.527 -0.001 0.000 0.348 2 F C 0.585 176.400 175.800 0.024 0.000 1.109 2 F CA -0.302 57.724 58.000 0.043 0.000 1.232 2 F CB 0.352 39.385 39.000 0.054 0.000 1.157 2 F HN 0.417 nan 8.300 nan 0.000 0.564 3 E N 1.373 121.691 120.200 0.196 0.000 2.392 3 E HA 0.594 4.943 4.350 -0.001 0.000 0.269 3 E C -1.732 174.894 176.600 0.044 0.000 0.924 3 E CA -1.326 55.125 56.400 0.085 0.000 0.784 3 E CB 2.001 31.725 29.700 0.041 0.000 1.292 3 E HN 0.429 nan 8.360 nan 0.000 0.447 4 L N 1.905 123.097 121.223 -0.052 0.000 2.295 4 L HA 0.274 4.614 4.340 -0.001 0.000 0.288 4 L C -0.709 176.118 176.870 -0.073 0.000 1.079 4 L CA 0.165 54.902 54.840 -0.172 0.000 0.830 4 L CB 0.688 42.539 42.059 -0.347 0.000 1.200 4 L HN 0.562 nan 8.230 nan 0.000 0.438 5 S N 3.411 119.113 115.700 0.003 0.000 2.562 5 S HA 0.127 4.597 4.470 -0.001 0.000 0.281 5 S C -0.298 174.355 174.600 0.089 0.000 1.333 5 S CA -0.621 57.615 58.200 0.059 0.000 1.052 5 S CB 0.186 63.442 63.200 0.093 0.000 0.884 5 S HN 0.588 nan 8.310 nan 0.000 0.506 6 D N 1.888 122.306 120.400 0.030 0.000 2.472 6 D HA 0.085 4.724 4.640 -0.001 0.000 0.237 6 D C 0.462 176.652 176.300 -0.183 0.000 1.141 6 D CA 0.226 54.207 54.000 -0.032 0.000 0.875 6 D CB 0.331 41.093 40.800 -0.063 0.000 1.192 6 D HN 0.327 nan 8.370 nan 0.000 0.450 7 L N 2.918 123.876 121.223 -0.442 0.000 2.473 7 L HA 0.089 4.429 4.340 -0.001 0.000 0.268 7 L C -1.067 175.433 176.870 -0.617 0.000 1.215 7 L CA -1.228 53.163 54.840 -0.748 0.000 0.823 7 L CB -0.018 41.367 42.059 -1.123 0.000 1.099 7 L HN 0.277 nan 8.230 nan 0.000 0.483 8 P HA 0.037 nan 4.420 nan 0.000 0.249 8 P C -1.342 175.740 177.300 -0.363 0.000 1.229 8 P CA 0.651 63.458 63.100 -0.489 0.000 0.788 8 P CB 0.157 31.646 31.700 -0.350 0.000 1.072 9 Y N -4.218 115.990 120.300 -0.154 0.000 2.655 9 Y HA 0.495 5.045 4.550 -0.001 0.000 0.336 9 Y C 1.071 176.880 175.900 -0.152 0.000 1.154 9 Y CA -1.223 56.802 58.100 -0.126 0.000 1.055 9 Y CB 0.188 38.584 38.460 -0.105 0.000 1.295 9 Y HN -0.416 nan 8.280 nan 0.000 0.465 10 E N 0.985 121.249 120.200 0.107 0.000 2.216 10 E HA 0.299 4.649 4.350 -0.001 0.000 0.192 10 E C 0.530 177.169 176.600 0.064 0.000 0.988 10 E CA 1.140 57.559 56.400 0.032 0.000 0.834 10 E CB 0.202 29.913 29.700 0.018 0.000 0.772 10 E HN 0.917 nan 8.360 nan 0.000 0.479 11 G N -0.495 108.388 108.800 0.137 0.000 2.356 11 G HA2 0.405 4.364 3.960 -0.001 0.000 0.294 11 G HA3 0.405 4.364 3.960 -0.001 0.000 0.294 11 G C -1.008 173.863 174.900 -0.049 0.000 1.423 11 G CA -0.821 44.318 45.100 0.065 0.000 0.806 11 G HN 0.031 nan 8.290 nan 0.000 0.527 12 L N 0.197 121.392 121.223 -0.045 0.000 3.347 12 L HA 0.336 4.676 4.340 -0.001 0.000 0.306 12 L C 0.430 177.318 176.870 0.030 0.000 1.301 12 L CA -0.246 54.553 54.840 -0.068 0.000 0.985 12 L CB 0.790 42.794 42.059 -0.091 0.000 1.400 12 L HN 0.444 nan 8.230 nan 0.000 0.601 13 E N 2.067 122.252 120.200 -0.026 0.000 2.398 13 E HA 0.059 4.409 4.350 -0.001 0.000 0.263 13 E C -1.408 175.028 176.600 -0.273 0.000 1.046 13 E CA -0.987 55.352 56.400 -0.101 0.000 0.908 13 E CB 0.788 30.443 29.700 -0.076 0.000 0.963 13 E HN 0.030 nan 8.360 nan 0.000 0.431 14 P HA 0.036 nan 4.420 nan 0.000 0.261 14 P C -0.179 176.931 177.300 -0.316 0.000 1.352 14 P CA 0.398 63.265 63.100 -0.388 0.000 0.891 14 P CB 0.266 31.728 31.700 -0.396 0.000 1.383 15 Y N 0.325 120.666 120.300 0.068 0.000 2.286 15 Y HA 0.079 4.629 4.550 -0.000 0.000 0.293 15 Y C 1.436 177.517 175.900 0.301 0.000 1.124 15 Y CA 0.392 58.602 58.100 0.184 0.000 1.178 15 Y CB -0.164 38.376 38.460 0.133 0.000 1.010 15 Y HN -0.129 nan 8.280 nan 0.000 0.536 16 I N 0.783 121.560 120.570 0.345 0.000 2.382 16 I HA 0.195 4.365 4.170 -0.001 0.000 0.286 16 I C 0.279 176.504 176.117 0.181 0.000 1.002 16 I CA -1.228 60.269 61.300 0.328 0.000 1.135 16 I CB 0.987 39.210 38.000 0.372 0.000 1.288 16 I HN -0.005 nan 8.210 nan 0.000 0.448 17 S N 3.678 119.462 115.700 0.141 0.000 2.589 17 S HA 0.079 4.549 4.470 -0.001 0.000 0.265 17 S C 1.497 176.169 174.600 0.120 0.000 1.342 17 S CA 0.208 58.462 58.200 0.090 0.000 1.005 17 S CB 1.206 64.450 63.200 0.074 0.000 0.909 17 S HN 0.716 nan 8.310 nan 0.000 0.555 18 S N 0.753 116.511 115.700 0.097 0.000 2.365 18 S HA -0.315 4.155 4.470 -0.001 0.000 0.225 18 S C 1.883 176.586 174.600 0.171 0.000 1.039 18 S CA 2.043 60.307 58.200 0.106 0.000 1.033 18 S CB -1.151 62.090 63.200 0.069 0.000 0.887 18 S HN 0.963 nan 8.310 nan 0.000 0.447 19 H N 1.039 120.147 119.070 0.063 0.000 2.319 19 H HA -0.011 4.544 4.556 -0.000 0.000 0.299 19 H C 2.008 177.408 175.328 0.119 0.000 1.092 19 H CA 1.986 58.078 56.048 0.074 0.000 1.302 19 H CB -0.833 28.960 29.762 0.051 0.000 1.373 19 H HN 0.435 nan 8.280 nan 0.000 0.497 20 L N -0.190 121.075 121.223 0.071 0.000 2.027 20 L HA -0.042 4.297 4.340 -0.001 0.000 0.206 20 L C 2.351 179.360 176.870 0.233 0.000 1.074 20 L CA 1.536 56.419 54.840 0.072 0.000 0.745 20 L CB -1.159 40.986 42.059 0.143 0.000 0.898 20 L HN 0.383 nan 8.230 nan 0.000 0.433 21 L N 0.004 121.377 121.223 0.250 0.000 2.042 21 L HA -0.236 4.104 4.340 -0.001 0.000 0.210 21 L C 2.174 179.188 176.870 0.241 0.000 1.076 21 L CA 2.351 57.349 54.840 0.262 0.000 0.749 21 L CB -1.033 41.110 42.059 0.140 0.000 0.893 21 L HN 0.548 nan 8.230 nan 0.000 0.432 22 D N -1.137 119.381 120.400 0.196 0.000 2.092 22 D HA -0.213 4.427 4.640 -0.001 0.000 0.193 22 D C 2.129 178.553 176.300 0.206 0.000 0.994 22 D CA 1.222 55.337 54.000 0.192 0.000 0.828 22 D CB 0.020 40.924 40.800 0.173 0.000 0.963 22 D HN 0.135 nan 8.370 nan 0.000 0.450 23 R N -0.547 120.061 120.500 0.181 0.000 2.096 23 R HA -0.122 4.218 4.340 -0.001 0.000 0.235 23 R C 2.404 178.901 176.300 0.328 0.000 1.127 23 R CA 1.353 57.552 56.100 0.166 0.000 0.968 23 R CB -1.314 29.019 30.300 0.054 0.000 0.861 23 R HN 0.581 nan 8.270 nan 0.000 0.440 24 H N -1.286 117.975 119.070 0.318 0.000 2.333 24 H HA -0.142 4.414 4.556 -0.001 0.000 0.302 24 H C 1.772 177.440 175.328 0.568 0.000 1.075 24 H CA 1.320 57.645 56.048 0.461 0.000 1.348 24 H CB 0.122 30.270 29.762 0.643 0.000 1.393 24 H HN 0.134 nan 8.280 nan 0.000 0.509 25 Y N 1.187 121.747 120.300 0.434 0.000 2.177 25 Y HA -0.061 4.488 4.550 -0.001 0.000 0.291 25 Y C 2.035 178.010 175.900 0.124 0.000 1.117 25 Y CA 1.248 59.484 58.100 0.226 0.000 1.114 25 Y CB -0.295 38.044 38.460 -0.203 0.000 1.017 25 Y HN 0.183 nan 8.280 nan 0.000 0.505 26 N N 0.151 118.859 118.700 0.013 0.000 2.457 26 N HA -0.006 4.734 4.740 -0.001 0.000 0.180 26 N C 1.543 177.007 175.510 -0.076 0.000 1.050 26 N CA 0.968 53.937 53.050 -0.135 0.000 0.906 26 N CB -0.097 38.363 38.487 -0.045 0.000 0.968 26 N HN 0.542 nan 8.380 nan 0.000 0.445 27 G N 0.512 109.316 108.800 0.006 0.000 2.695 27 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.219 27 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.219 27 G C 1.224 176.017 174.900 -0.178 0.000 1.295 27 G CA 0.044 45.090 45.100 -0.090 0.000 0.882 27 G HN 0.245 nan 8.290 nan 0.000 0.570 28 H N -0.276 118.709 119.070 -0.142 0.000 2.267 28 H HA -0.125 4.431 4.556 -0.000 0.000 0.297 28 H C 2.244 177.428 175.328 -0.239 0.000 1.080 28 H CA 1.852 57.707 56.048 -0.322 0.000 1.278 28 H CB -0.509 28.999 29.762 -0.423 0.000 1.365 28 H HN 0.504 nan 8.280 nan 0.000 0.489 29 H N 0.939 120.024 119.070 0.025 0.000 2.321 29 H HA -0.100 4.456 4.556 -0.000 0.000 0.300 29 H C 2.594 177.906 175.328 -0.026 0.000 1.087 29 H CA 1.142 57.209 56.048 0.032 0.000 1.319 29 H CB 0.253 30.163 29.762 0.246 0.000 1.379 29 H HN 0.126 nan 8.280 nan 0.000 0.501 30 K N -0.141 120.219 120.400 -0.066 0.000 2.103 30 K HA -0.129 4.190 4.320 -0.001 0.000 0.207 30 K C 1.940 178.485 176.600 -0.092 0.000 1.048 30 K CA 1.787 57.979 56.287 -0.158 0.000 0.930 30 K CB -0.004 32.364 32.500 -0.220 0.000 0.716 30 K HN 0.285 nan 8.250 nan 0.000 0.444 31 T N 0.362 114.827 114.554 -0.148 0.000 2.821 31 T HA -0.118 4.231 4.350 -0.001 0.000 0.267 31 T C 1.450 176.076 174.700 -0.124 0.000 1.046 31 T CA 1.181 63.168 62.100 -0.189 0.000 1.139 31 T CB -0.318 68.358 68.868 -0.321 0.000 0.871 31 T HN 0.236 nan 8.240 nan 0.000 0.454 32 Y N 1.241 121.515 120.300 -0.043 0.000 2.165 32 Y HA -0.115 4.435 4.550 -0.000 0.000 0.286 32 Y C 2.571 178.461 175.900 -0.017 0.000 1.155 32 Y CA 0.073 58.153 58.100 -0.033 0.000 1.164 32 Y CB -1.163 37.276 38.460 -0.035 0.000 0.978 32 Y HN 0.015 nan 8.280 nan 0.000 0.513 33 V N 0.145 120.157 119.914 0.164 0.000 2.255 33 V HA -0.319 3.801 4.120 -0.001 0.000 0.247 33 V C 2.092 178.244 176.094 0.097 0.000 1.051 33 V CA 2.277 64.644 62.300 0.111 0.000 1.018 33 V CB -0.717 31.151 31.823 0.075 0.000 0.641 33 V HN 0.332 nan 8.190 nan 0.000 0.445 34 D N -0.116 120.314 120.400 0.050 0.000 2.097 34 D HA -0.157 4.483 4.640 -0.001 0.000 0.195 34 D C 2.011 178.344 176.300 0.055 0.000 0.989 34 D CA 1.570 55.594 54.000 0.040 0.000 0.827 34 D CB -0.111 40.685 40.800 -0.006 0.000 0.966 34 D HN 0.192 nan 8.370 nan 0.000 0.456 35 V N 0.362 120.302 119.914 0.044 0.000 2.295 35 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 35 V C 2.513 178.653 176.094 0.076 0.000 1.049 35 V CA 1.458 63.790 62.300 0.053 0.000 1.024 35 V CB -0.609 31.244 31.823 0.050 0.000 0.648 35 V HN 0.288 nan 8.190 nan 0.000 0.447 36 L N 0.784 122.047 121.223 0.067 0.000 2.042 36 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 36 L C 2.262 179.240 176.870 0.181 0.000 1.076 36 L CA 1.946 56.806 54.840 0.033 0.000 0.749 36 L CB -0.983 40.967 42.059 -0.181 0.000 0.893 36 L HN 0.319 nan 8.230 nan 0.000 0.432 37 N N -0.024 118.827 118.700 0.252 0.000 2.094 37 N HA -0.217 4.523 4.740 -0.001 0.000 0.191 37 N C 1.778 177.393 175.510 0.174 0.000 1.023 37 N CA 1.633 54.847 53.050 0.275 0.000 0.857 37 N CB -0.186 38.417 38.487 0.195 0.000 1.013 37 N HN 0.473 nan 8.380 nan 0.000 0.426 38 K N 0.668 121.142 120.400 0.123 0.000 2.025 38 K HA 0.011 4.331 4.320 -0.001 0.000 0.207 38 K C 2.184 178.848 176.600 0.105 0.000 1.049 38 K CA 0.704 57.047 56.287 0.094 0.000 0.933 38 K CB -0.231 32.308 32.500 0.066 0.000 0.714 38 K HN 0.128 nan 8.250 nan 0.000 0.438 39 L N 1.155 122.447 121.223 0.114 0.000 2.131 39 L HA -0.147 4.193 4.340 -0.001 0.000 0.210 39 L C 2.351 179.317 176.870 0.160 0.000 1.092 39 L CA 0.864 55.777 54.840 0.121 0.000 0.759 39 L CB -0.592 41.533 42.059 0.109 0.000 0.903 39 L HN 0.119 nan 8.230 nan 0.000 0.435 40 V N -3.755 116.285 119.914 0.209 0.000 3.306 40 V HA 0.063 4.183 4.120 -0.001 0.000 0.264 40 V C 1.265 177.474 176.094 0.192 0.000 1.149 40 V CA -0.269 62.194 62.300 0.271 0.000 1.143 40 V CB -0.547 31.523 31.823 0.413 0.000 0.767 40 V HN 0.025 nan 8.190 nan 0.000 0.476 41 V N 3.040 123.038 119.914 0.140 0.000 2.539 41 V HA 0.388 4.508 4.120 -0.001 0.000 0.300 41 V C 1.722 177.861 176.094 0.074 0.000 1.019 41 V CA 1.510 63.865 62.300 0.092 0.000 1.160 41 V CB -0.571 31.295 31.823 0.072 0.000 0.901 41 V HN 1.021 nan 8.190 nan 0.000 0.481 42 G N 3.455 112.287 108.800 0.053 0.000 2.143 42 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.249 42 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.249 42 G C 0.275 175.187 174.900 0.020 0.000 0.981 42 G CA 0.467 45.586 45.100 0.032 0.000 0.665 42 G HN 1.252 nan 8.290 nan 0.000 0.528 43 T N -2.725 111.848 114.554 0.032 0.000 2.938 43 T HA 0.634 4.983 4.350 -0.001 0.000 0.285 43 T C 1.323 175.957 174.700 -0.110 0.000 1.028 43 T CA 0.377 62.460 62.100 -0.028 0.000 1.005 43 T CB 1.603 70.500 68.868 0.049 0.000 1.157 43 T HN 0.540 nan 8.240 nan 0.000 0.550 44 E N -0.178 119.832 120.200 -0.318 0.000 2.463 44 E HA -0.059 4.291 4.350 -0.001 0.000 0.201 44 E C 0.447 176.870 176.600 -0.294 0.000 1.045 44 E CA 0.934 57.115 56.400 -0.364 0.000 0.872 44 E CB -0.548 28.852 29.700 -0.499 0.000 0.797 44 E HN 0.632 nan 8.360 nan 0.000 0.538 45 F N 1.360 121.366 119.950 0.094 0.000 2.721 45 F HA 0.247 4.773 4.527 -0.001 0.000 0.301 45 F C 0.975 176.854 175.800 0.132 0.000 1.096 45 F CA -0.614 57.470 58.000 0.140 0.000 1.308 45 F CB -0.064 39.054 39.000 0.196 0.000 1.086 45 F HN -0.029 nan 8.300 nan 0.000 0.587 46 E N 0.474 120.800 120.200 0.211 0.000 2.452 46 E HA 0.277 4.627 4.350 -0.001 0.000 0.261 46 E C 1.332 177.965 176.600 0.056 0.000 0.987 46 E CA 0.919 57.395 56.400 0.127 0.000 0.926 46 E CB 0.230 29.978 29.700 0.080 0.000 0.934 46 E HN 0.479 nan 8.360 nan 0.000 0.452 47 G N 3.551 112.339 108.800 -0.021 0.000 2.179 47 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.260 47 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.260 47 G C 0.135 174.980 174.900 -0.091 0.000 0.977 47 G CA 0.317 45.379 45.100 -0.063 0.000 0.641 47 G HN 0.444 nan 8.290 nan 0.000 0.533 48 L N 0.381 121.545 121.223 -0.099 0.000 2.399 48 L HA 0.691 5.031 4.340 -0.001 0.000 0.266 48 L C 1.290 177.920 176.870 -0.401 0.000 1.114 48 L CA -0.152 54.637 54.840 -0.086 0.000 0.804 48 L CB 1.210 43.356 42.059 0.145 0.000 1.146 48 L HN 0.217 nan 8.230 nan 0.000 0.451 49 G N -0.007 108.681 108.800 -0.187 0.000 2.887 49 G HA2 0.178 4.138 3.960 -0.001 0.000 0.277 49 G HA3 0.178 4.138 3.960 -0.001 0.000 0.277 49 G C 0.290 175.291 174.900 0.168 0.000 1.346 49 G CA -0.484 44.506 45.100 -0.183 0.000 1.058 49 G HN 0.579 nan 8.290 nan 0.000 0.535 50 N N 0.666 119.510 118.700 0.241 0.000 2.205 50 N HA -0.127 4.613 4.740 -0.001 0.000 0.186 50 N C 2.182 177.847 175.510 0.258 0.000 1.015 50 N CA 1.422 54.669 53.050 0.328 0.000 0.862 50 N CB -0.004 38.624 38.487 0.234 0.000 0.986 50 N HN 0.711 nan 8.380 nan 0.000 0.429 51 E N -0.082 120.232 120.200 0.190 0.000 2.267 51 E HA -0.074 4.276 4.350 -0.001 0.000 0.197 51 E C 0.818 177.530 176.600 0.187 0.000 0.998 51 E CA 1.015 57.517 56.400 0.170 0.000 0.830 51 E CB -0.426 29.348 29.700 0.124 0.000 0.751 51 E HN 0.143 nan 8.360 nan 0.000 0.491 52 S N 0.465 116.291 115.700 0.209 0.000 2.575 52 S HA 0.215 4.684 4.470 -0.001 0.000 0.215 52 S C 1.791 176.497 174.600 0.176 0.000 0.966 52 S CA -0.289 58.028 58.200 0.195 0.000 0.911 52 S CB -0.115 63.213 63.200 0.212 0.000 0.780 52 S HN 0.163 nan 8.310 nan 0.000 0.514 53 L N 1.303 122.655 121.223 0.215 0.000 2.013 53 L HA -0.184 4.155 4.340 -0.001 0.000 0.212 53 L C 2.749 179.642 176.870 0.038 0.000 1.073 53 L CA 1.569 56.491 54.840 0.136 0.000 0.753 53 L CB -1.079 41.130 42.059 0.249 0.000 0.890 53 L HN 0.451 nan 8.230 nan 0.000 0.432 54 G N -0.762 108.085 108.800 0.078 0.000 2.440 54 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.218 54 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.218 54 G C 1.201 176.028 174.900 -0.122 0.000 1.154 54 G CA 1.007 46.012 45.100 -0.158 0.000 0.767 54 G HN 0.326 nan 8.290 nan 0.000 0.552 55 D N 0.546 120.935 120.400 -0.019 0.000 2.117 55 D HA -0.055 4.585 4.640 -0.001 0.000 0.198 55 D C 2.595 178.888 176.300 -0.011 0.000 0.982 55 D CA 0.506 54.512 54.000 0.010 0.000 0.828 55 D CB -0.113 40.732 40.800 0.076 0.000 0.967 55 D HN 0.375 nan 8.370 nan 0.000 0.464 56 I N 0.604 121.120 120.570 -0.090 0.000 2.226 56 I HA -0.232 3.937 4.170 -0.001 0.000 0.245 56 I C 2.495 178.471 176.117 -0.235 0.000 1.100 56 I CA 0.518 61.611 61.300 -0.344 0.000 1.374 56 I CB -0.220 37.456 38.000 -0.541 0.000 1.057 56 I HN -0.131 nan 8.210 nan 0.000 0.413 57 V N 0.575 120.395 119.914 -0.156 0.000 2.252 57 V HA -0.291 3.829 4.120 -0.001 0.000 0.249 57 V C 2.443 178.586 176.094 0.080 0.000 1.056 57 V CA 1.998 64.281 62.300 -0.028 0.000 1.022 57 V CB -0.587 31.130 31.823 -0.177 0.000 0.641 57 V HN 0.251 nan 8.190 nan 0.000 0.445 58 V N -0.571 119.328 119.914 -0.025 0.000 2.307 58 V HA -0.266 3.854 4.120 -0.001 0.000 0.245 58 V C 2.398 178.529 176.094 0.062 0.000 1.045 58 V CA 2.148 64.442 62.300 -0.010 0.000 1.024 58 V CB -0.720 31.070 31.823 -0.056 0.000 0.651 58 V HN 0.513 nan 8.190 nan 0.000 0.449 59 K N 0.311 120.766 120.400 0.091 0.000 2.026 59 K HA -0.112 4.208 4.320 -0.001 0.000 0.208 59 K C 2.296 179.017 176.600 0.202 0.000 1.048 59 K CA 1.548 57.938 56.287 0.172 0.000 0.929 59 K CB -0.449 32.240 32.500 0.315 0.000 0.713 59 K HN 0.467 nan 8.250 nan 0.000 0.439 60 A N 0.872 123.808 122.820 0.194 0.000 1.930 60 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 60 A C 2.039 179.694 177.584 0.118 0.000 1.175 60 A CA 1.324 53.485 52.037 0.207 0.000 0.627 60 A CB -0.718 18.374 19.000 0.155 0.000 0.815 60 A HN 0.364 nan 8.150 nan 0.000 0.443 61 H N 0.324 119.363 119.070 -0.052 0.000 2.321 61 H HA -0.126 4.430 4.556 -0.000 0.000 0.300 61 H C 1.685 176.892 175.328 -0.201 0.000 1.087 61 H CA 1.833 57.668 56.048 -0.354 0.000 1.319 61 H CB -0.032 29.416 29.762 -0.525 0.000 1.379 61 H HN 0.389 nan 8.280 nan 0.000 0.501 62 N N 0.469 119.157 118.700 -0.020 0.000 2.205 62 N HA -0.145 4.595 4.740 -0.001 0.000 0.186 62 N C 2.032 177.500 175.510 -0.069 0.000 1.015 62 N CA 1.444 54.469 53.050 -0.041 0.000 0.862 62 N CB -0.446 38.052 38.487 0.017 0.000 0.986 62 N HN 0.443 nan 8.380 nan 0.000 0.429 63 S N -0.872 114.807 115.700 -0.035 0.000 2.603 63 S HA 0.251 4.721 4.470 -0.001 0.000 0.220 63 S C 1.332 175.898 174.600 -0.056 0.000 0.967 63 S CA 0.479 58.669 58.200 -0.016 0.000 0.920 63 S CB -0.245 62.984 63.200 0.047 0.000 0.773 63 S HN 0.503 nan 8.310 nan 0.000 0.529 64 G N 2.230 110.948 108.800 -0.137 0.000 2.556 64 G HA2 -0.436 3.524 3.960 -0.001 0.000 0.283 64 G HA3 -0.436 3.524 3.960 -0.001 0.000 0.283 64 G C 1.170 176.023 174.900 -0.077 0.000 1.177 64 G CA 1.473 46.483 45.100 -0.150 0.000 0.978 64 G HN 1.329 nan 8.290 nan 0.000 0.554 65 S N 0.539 116.213 115.700 -0.044 0.000 2.370 65 S HA 0.066 4.535 4.470 -0.001 0.000 0.226 65 S C 2.729 177.340 174.600 0.020 0.000 1.033 65 S CA 2.860 61.055 58.200 -0.008 0.000 1.011 65 S CB -0.875 62.323 63.200 -0.003 0.000 0.852 65 S HN 2.159 nan 8.310 nan 0.000 0.457 66 A N 1.678 124.510 122.820 0.020 0.000 1.940 66 A HA 0.204 4.524 4.320 -0.001 0.000 0.219 66 A C 2.204 179.835 177.584 0.078 0.000 1.176 66 A CA 1.521 53.583 52.037 0.042 0.000 0.631 66 A CB -1.321 17.699 19.000 0.033 0.000 0.814 66 A HN 0.747 nan 8.150 nan 0.000 0.446 67 G N -1.876 106.975 108.800 0.084 0.000 3.277 67 G HA2 0.197 4.157 3.960 -0.001 0.000 0.243 67 G HA3 0.197 4.157 3.960 -0.001 0.000 0.243 67 G C 1.219 176.215 174.900 0.161 0.000 1.107 67 G CA 0.466 45.654 45.100 0.145 0.000 0.771 67 G HN 0.493 nan 8.290 nan 0.000 0.544 68 R N 0.476 121.051 120.500 0.125 0.000 2.073 68 R HA 0.022 4.362 4.340 -0.001 0.000 0.234 68 R C 2.727 179.169 176.300 0.237 0.000 1.134 68 R CA 1.695 57.900 56.100 0.176 0.000 0.952 68 R CB -0.179 30.187 30.300 0.109 0.000 0.850 68 R HN 0.217 nan 8.270 nan 0.000 0.433 69 A N 0.792 123.710 122.820 0.163 0.000 1.902 69 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 69 A C 2.161 179.813 177.584 0.114 0.000 1.181 69 A CA 1.359 53.479 52.037 0.138 0.000 0.623 69 A CB -0.506 18.561 19.000 0.111 0.000 0.818 69 A HN 0.370 nan 8.150 nan 0.000 0.443 70 I N -1.593 119.051 120.570 0.122 0.000 2.179 70 I HA -0.250 3.919 4.170 -0.001 0.000 0.242 70 I C 2.368 178.488 176.117 0.006 0.000 1.088 70 I CA 1.760 63.097 61.300 0.063 0.000 1.357 70 I CB -0.379 37.686 38.000 0.109 0.000 1.051 70 I HN 0.498 nan 8.210 nan 0.000 0.409 71 F N 2.467 122.402 119.950 -0.024 0.000 2.095 71 F HA -0.294 4.232 4.527 -0.001 0.000 0.298 71 F C 2.304 178.092 175.800 -0.020 0.000 1.104 71 F CA 1.885 59.868 58.000 -0.028 0.000 1.232 71 F CB -0.604 38.424 39.000 0.046 0.000 0.987 71 F HN 0.073 nan 8.300 nan 0.000 0.475 72 N N 1.021 119.581 118.700 -0.234 0.000 2.069 72 N HA -0.219 4.521 4.740 -0.001 0.000 0.191 72 N C 1.579 176.883 175.510 -0.343 0.000 1.031 72 N CA 1.726 54.590 53.050 -0.309 0.000 0.852 72 N CB -0.798 37.725 38.487 0.060 0.000 1.018 72 N HN 0.495 nan 8.380 nan 0.000 0.423 73 N N 0.510 119.097 118.700 -0.189 0.000 2.250 73 N HA 0.027 4.767 4.740 -0.001 0.000 0.181 73 N C 1.633 176.979 175.510 -0.273 0.000 1.017 73 N CA 0.860 53.818 53.050 -0.153 0.000 0.866 73 N CB -0.040 38.460 38.487 0.021 0.000 0.985 73 N HN 0.191 nan 8.380 nan 0.000 0.429 74 A N 1.425 124.059 122.820 -0.310 0.000 1.898 74 A HA 0.044 4.363 4.320 -0.001 0.000 0.216 74 A C 2.385 179.798 177.584 -0.284 0.000 1.181 74 A CA 1.711 53.552 52.037 -0.327 0.000 0.620 74 A CB -0.624 18.161 19.000 -0.357 0.000 0.819 74 A HN 0.308 nan 8.150 nan 0.000 0.442 75 A N -1.145 121.407 122.820 -0.446 0.000 1.898 75 A HA -0.161 4.159 4.320 -0.001 0.000 0.216 75 A C 2.115 179.515 177.584 -0.307 0.000 1.181 75 A CA 1.567 53.342 52.037 -0.438 0.000 0.620 75 A CB -0.453 18.052 19.000 -0.826 0.000 0.819 75 A HN 0.484 nan 8.150 nan 0.000 0.442 76 Q N -0.234 119.306 119.800 -0.434 0.000 2.124 76 Q HA -0.106 4.234 4.340 -0.001 0.000 0.202 76 Q C 2.119 178.002 176.000 -0.194 0.000 0.977 76 Q CA 1.301 56.834 55.803 -0.450 0.000 0.850 76 Q CB -0.429 27.536 28.738 -1.287 0.000 0.901 76 Q HN 0.800 nan 8.270 nan 0.000 0.429 77 I N -0.957 119.516 120.570 -0.161 0.000 2.142 77 I HA -0.270 3.900 4.170 -0.001 0.000 0.240 77 I C 2.247 178.446 176.117 0.136 0.000 1.078 77 I CA 1.345 62.694 61.300 0.081 0.000 1.343 77 I CB -0.479 37.590 38.000 0.115 0.000 1.046 77 I HN 0.242 nan 8.210 nan 0.000 0.405 78 W N 2.493 123.747 121.300 -0.077 0.000 2.335 78 W HA -0.248 4.411 4.660 -0.001 0.000 0.311 78 W C 2.490 178.963 176.519 -0.077 0.000 1.213 78 W CA 1.782 59.101 57.345 -0.043 0.000 1.274 78 W CB -0.198 29.200 29.460 -0.105 0.000 1.148 78 W HN 0.098 nan 8.180 nan 0.000 0.498 79 N N -0.674 118.090 118.700 0.107 0.000 2.084 79 N HA -0.209 4.531 4.740 -0.001 0.000 0.190 79 N C 1.281 176.494 175.510 -0.496 0.000 1.030 79 N CA 2.118 54.955 53.050 -0.355 0.000 0.849 79 N CB -1.120 36.675 38.487 -1.154 0.000 1.012 79 N HN 0.344 nan 8.380 nan 0.000 0.423 80 H N 0.593 119.443 119.070 -0.366 0.000 2.389 80 H HA -0.006 4.549 4.556 -0.000 0.000 0.299 80 H C 1.361 176.505 175.328 -0.307 0.000 1.081 80 H CA 1.203 56.996 56.048 -0.425 0.000 1.345 80 H CB -0.079 29.202 29.762 -0.803 0.000 1.393 80 H HN 0.175 nan 8.280 nan 0.000 0.520 81 D N -0.124 120.314 120.400 0.062 0.000 2.123 81 D HA -0.173 4.467 4.640 -0.001 0.000 0.196 81 D C 1.901 178.182 176.300 -0.032 0.000 0.992 81 D CA 0.923 55.030 54.000 0.178 0.000 0.833 81 D CB -0.451 40.386 40.800 0.061 0.000 0.954 81 D HN 0.256 nan 8.370 nan 0.000 0.455 82 F N 0.151 119.897 119.950 -0.340 0.000 2.146 82 F HA -0.193 4.334 4.527 -0.001 0.000 0.298 82 F C 2.250 177.966 175.800 -0.139 0.000 1.096 82 F CA 0.852 58.685 58.000 -0.279 0.000 1.275 82 F CB -0.474 38.321 39.000 -0.342 0.000 1.008 82 F HN -0.082 nan 8.300 nan 0.000 0.480 83 Y N -0.246 119.947 120.300 -0.179 0.000 2.040 83 Y HA -0.339 4.210 4.550 -0.001 0.000 0.275 83 Y C 2.049 177.798 175.900 -0.253 0.000 1.171 83 Y CA 2.041 59.989 58.100 -0.255 0.000 1.123 83 Y CB -1.278 36.938 38.460 -0.406 0.000 0.963 83 Y HN 0.177 nan 8.280 nan 0.000 0.493 84 W N 0.460 121.695 121.300 -0.108 0.000 2.342 84 W HA -0.224 4.436 4.660 -0.000 0.000 0.297 84 W C 2.426 178.780 176.519 -0.275 0.000 1.213 84 W CA 1.185 58.407 57.345 -0.204 0.000 1.251 84 W CB -0.503 28.851 29.460 -0.175 0.000 1.136 84 W HN 0.145 nan 8.180 nan 0.000 0.526 85 Q N -0.219 119.389 119.800 -0.320 0.000 2.297 85 Q HA -0.074 4.266 4.340 -0.001 0.000 0.204 85 Q C 1.879 177.356 176.000 -0.872 0.000 0.962 85 Q CA 1.159 56.490 55.803 -0.786 0.000 0.879 85 Q CB -0.251 27.598 28.738 -1.481 0.000 0.947 85 Q HN 0.123 nan 8.270 nan 0.000 0.462 86 S N 0.113 115.489 115.700 -0.541 0.000 2.607 86 S HA 0.120 4.590 4.470 -0.001 0.000 0.224 86 S C 0.468 174.955 174.600 -0.188 0.000 0.969 86 S CA 0.511 58.582 58.200 -0.215 0.000 0.927 86 S CB 0.114 63.342 63.200 0.047 0.000 0.772 86 S HN 0.245 nan 8.310 nan 0.000 0.533 87 M N 1.056 120.535 119.600 -0.201 0.000 2.658 87 M HA 0.496 4.976 4.480 -0.001 0.000 0.295 87 M C -0.966 175.228 176.300 -0.176 0.000 1.248 87 M CA -0.753 54.394 55.300 -0.255 0.000 0.843 87 M CB 2.626 35.079 32.600 -0.246 0.000 1.749 87 M HN -0.032 nan 8.290 nan 0.000 0.464 88 K N -0.515 119.709 120.400 -0.293 0.000 2.575 88 K HA 0.675 4.995 4.320 -0.001 0.000 0.279 88 K C -3.262 173.153 176.600 -0.308 0.000 0.969 88 K CA -1.771 54.349 56.287 -0.279 0.000 0.868 88 K CB 1.244 33.692 32.500 -0.086 0.000 1.457 88 K HN 0.131 nan 8.250 nan 0.000 0.426 89 P HA 0.020 nan 4.420 nan 0.000 0.266 89 P C -0.792 176.469 177.300 -0.064 0.000 1.195 89 P CA 0.250 63.269 63.100 -0.134 0.000 0.768 89 P CB 0.150 31.803 31.700 -0.078 0.000 0.838 90 N N -0.562 118.129 118.700 -0.015 0.000 2.747 90 N HA -0.135 4.605 4.740 -0.001 0.000 0.249 90 N C 0.680 176.175 175.510 -0.025 0.000 1.107 90 N CA 1.270 54.327 53.050 0.012 0.000 0.707 90 N CB -1.638 36.861 38.487 0.019 0.000 1.054 90 N HN 0.630 nan 8.380 nan 0.000 0.555 91 G N -0.874 107.868 108.800 -0.096 0.000 2.494 91 G HA2 0.632 4.592 3.960 -0.001 0.000 0.270 91 G HA3 0.632 4.592 3.960 -0.001 0.000 0.270 91 G C 0.869 175.655 174.900 -0.191 0.000 1.423 91 G CA 0.752 45.752 45.100 -0.166 0.000 1.055 91 G HN 0.782 nan 8.290 nan 0.000 0.536 92 G N -1.873 106.746 108.800 -0.302 0.000 2.645 92 G HA2 0.434 4.393 3.960 -0.001 0.000 0.246 92 G HA3 0.434 4.393 3.960 -0.001 0.000 0.246 92 G C 1.018 175.908 174.900 -0.017 0.000 1.322 92 G CA 0.695 45.627 45.100 -0.280 0.000 0.898 92 G HN 2.839 nan 8.290 nan 0.000 0.573 93 G N -1.205 107.582 108.800 -0.021 0.000 2.693 93 G HA2 0.079 4.039 3.960 -0.001 0.000 0.226 93 G HA3 0.079 4.039 3.960 -0.001 0.000 0.226 93 G C -0.076 174.949 174.900 0.208 0.000 1.354 93 G CA 0.510 45.638 45.100 0.045 0.000 0.873 93 G HN 1.824 nan 8.290 nan 0.000 0.562 94 N N 2.352 121.084 118.700 0.053 0.000 2.518 94 N HA 0.423 5.163 4.740 -0.001 0.000 0.266 94 N C -1.738 173.553 175.510 -0.366 0.000 1.196 94 N CA -0.524 52.478 53.050 -0.081 0.000 0.947 94 N CB 0.646 39.074 38.487 -0.099 0.000 1.098 94 N HN 0.523 nan 8.380 nan 0.000 0.450 95 P HA 0.160 nan 4.420 nan 0.000 0.270 95 P C -2.418 174.468 177.300 -0.690 0.000 1.223 95 P CA -0.766 61.398 63.100 -1.561 0.000 0.785 95 P CB -0.305 30.392 31.700 -1.672 0.000 0.923 96 P HA 0.093 nan 4.420 nan 0.000 0.274 96 P C 0.992 178.158 177.300 -0.223 0.000 1.246 96 P CA -0.127 62.822 63.100 -0.251 0.000 0.795 96 P CB 0.807 32.421 31.700 -0.143 0.000 1.006 97 E N 1.318 121.431 120.200 -0.146 0.000 2.114 97 E HA -0.223 4.127 4.350 -0.001 0.000 0.199 97 E C 1.617 178.150 176.600 -0.110 0.000 1.008 97 E CA 1.716 58.047 56.400 -0.116 0.000 0.810 97 E CB -0.310 29.343 29.700 -0.078 0.000 0.739 97 E HN 0.432 nan 8.360 nan 0.000 0.456 98 K N -0.254 120.086 120.400 -0.100 0.000 2.209 98 K HA -0.075 4.245 4.320 -0.001 0.000 0.204 98 K C 2.131 178.671 176.600 -0.100 0.000 1.048 98 K CA 0.697 56.933 56.287 -0.084 0.000 0.940 98 K CB -0.019 32.441 32.500 -0.067 0.000 0.729 98 K HN 0.188 nan 8.250 nan 0.000 0.451 99 L N -0.530 120.606 121.223 -0.145 0.000 2.554 99 L HA -0.020 4.319 4.340 -0.001 0.000 0.225 99 L C 2.793 179.560 176.870 -0.173 0.000 1.104 99 L CA 0.105 54.846 54.840 -0.165 0.000 0.866 99 L CB -0.294 41.613 42.059 -0.253 0.000 1.047 99 L HN 0.107 nan 8.230 nan 0.000 0.468 100 R N 0.712 121.108 120.500 -0.172 0.000 2.094 100 R HA -0.225 4.115 4.340 -0.001 0.000 0.239 100 R C 1.836 178.095 176.300 -0.068 0.000 1.137 100 R CA 2.107 58.123 56.100 -0.140 0.000 0.943 100 R CB -1.291 28.938 30.300 -0.118 0.000 0.850 100 R HN 0.450 nan 8.270 nan 0.000 0.433 101 E N -0.363 119.808 120.200 -0.048 0.000 2.051 101 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 101 E C 2.263 178.877 176.600 0.025 0.000 0.991 101 E CA 1.538 57.932 56.400 -0.011 0.000 0.799 101 E CB -0.179 29.506 29.700 -0.024 0.000 0.748 101 E HN 0.594 nan 8.360 nan 0.000 0.449 102 M N 0.503 120.108 119.600 0.008 0.000 2.117 102 M HA -0.179 4.300 4.480 -0.001 0.000 0.262 102 M C 2.122 178.473 176.300 0.085 0.000 1.065 102 M CA 1.409 56.741 55.300 0.052 0.000 1.114 102 M CB -0.006 32.611 32.600 0.028 0.000 1.361 102 M HN 0.066 nan 8.290 nan 0.000 0.408 103 I N 0.214 120.820 120.570 0.059 0.000 2.226 103 I HA -0.298 3.872 4.170 -0.001 0.000 0.245 103 I C 2.090 178.316 176.117 0.182 0.000 1.100 103 I CA 1.556 62.947 61.300 0.151 0.000 1.374 103 I CB -0.279 37.730 38.000 0.014 0.000 1.057 103 I HN 0.340 nan 8.210 nan 0.000 0.413 104 E N -0.630 119.633 120.200 0.104 0.000 2.106 104 E HA -0.294 4.055 4.350 -0.001 0.000 0.192 104 E C 2.026 178.678 176.600 0.087 0.000 0.984 104 E CA 1.330 57.791 56.400 0.101 0.000 0.806 104 E CB -0.180 29.558 29.700 0.063 0.000 0.750 104 E HN 0.539 nan 8.360 nan 0.000 0.458 105 H N 0.111 119.178 119.070 -0.004 0.000 2.353 105 H HA -0.012 4.544 4.556 -0.001 0.000 0.300 105 H C 1.888 177.163 175.328 -0.087 0.000 1.090 105 H CA 2.009 58.039 56.048 -0.030 0.000 1.327 105 H CB 0.098 29.843 29.762 -0.028 0.000 1.383 105 H HN -0.047 nan 8.280 nan 0.000 0.508 106 S N -0.952 114.612 115.700 -0.226 0.000 2.395 106 S HA 0.011 4.481 4.470 -0.001 0.000 0.225 106 S C 0.755 174.910 174.600 -0.742 0.000 1.027 106 S CA 1.018 58.869 58.200 -0.582 0.000 0.965 106 S CB 0.110 62.862 63.200 -0.747 0.000 0.812 106 S HN 0.437 nan 8.310 nan 0.000 0.482 107 F N -0.181 119.809 119.950 0.066 0.000 2.746 107 F HA 0.429 4.957 4.527 0.002 0.000 0.320 107 F C 1.764 177.605 175.800 0.068 0.000 1.097 107 F CA 0.076 58.138 58.000 0.104 0.000 1.195 107 F CB 0.179 39.313 39.000 0.224 0.000 1.056 107 F HN 0.264 nan 8.300 nan 0.000 0.562 108 G N 0.708 109.590 108.800 0.136 0.000 2.454 108 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.225 108 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.225 108 G C 0.344 175.313 174.900 0.116 0.000 1.138 108 G CA 0.310 45.470 45.100 0.099 0.000 0.667 108 G HN 0.879 nan 8.290 nan 0.000 0.512 109 S N -2.342 113.463 115.700 0.174 0.000 2.643 109 S HA 0.578 5.047 4.470 -0.001 0.000 0.266 109 S C 0.669 175.383 174.600 0.191 0.000 1.130 109 S CA 0.320 58.604 58.200 0.139 0.000 0.817 109 S CB 1.262 64.519 63.200 0.095 0.000 1.107 109 S HN 1.099 nan 8.310 nan 0.000 0.471 110 V N 1.403 121.398 119.914 0.135 0.000 2.287 110 V HA -0.168 3.951 4.120 -0.001 0.000 0.248 110 V C 2.743 178.951 176.094 0.190 0.000 1.053 110 V CA 2.576 64.976 62.300 0.167 0.000 1.027 110 V CB -1.178 30.691 31.823 0.076 0.000 0.646 110 V HN 1.016 nan 8.190 nan 0.000 0.447 111 E N 0.364 120.633 120.200 0.115 0.000 2.070 111 E HA -0.244 4.105 4.350 -0.001 0.000 0.197 111 E C 2.284 178.931 176.600 0.078 0.000 1.004 111 E CA 1.714 58.160 56.400 0.077 0.000 0.805 111 E CB -0.572 29.159 29.700 0.052 0.000 0.744 111 E HN 0.584 nan 8.360 nan 0.000 0.451 112 G N 0.233 109.108 108.800 0.124 0.000 2.442 112 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.219 112 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.219 112 G C 1.348 176.324 174.900 0.126 0.000 1.141 112 G CA 0.763 45.950 45.100 0.145 0.000 0.763 112 G HN 0.409 nan 8.290 nan 0.000 0.554 113 F N 2.460 122.401 119.950 -0.016 0.000 2.102 113 F HA -0.087 4.440 4.527 -0.001 0.000 0.298 113 F C 2.341 178.036 175.800 -0.175 0.000 1.105 113 F CA 1.707 59.497 58.000 -0.351 0.000 1.239 113 F CB -0.323 38.520 39.000 -0.261 0.000 0.991 113 F HN 0.049 nan 8.300 nan 0.000 0.474 114 N N 1.057 119.573 118.700 -0.307 0.000 2.120 114 N HA -0.197 4.543 4.740 -0.001 0.000 0.188 114 N C 1.497 176.845 175.510 -0.270 0.000 1.024 114 N CA 1.476 54.302 53.050 -0.373 0.000 0.852 114 N CB -0.842 37.581 38.487 -0.106 0.000 1.003 114 N HN 0.362 nan 8.380 nan 0.000 0.424 115 N N 1.214 119.824 118.700 -0.150 0.000 2.120 115 N HA -0.079 4.661 4.740 -0.001 0.000 0.188 115 N C 1.661 177.102 175.510 -0.114 0.000 1.024 115 N CA 1.226 54.218 53.050 -0.096 0.000 0.852 115 N CB -0.447 38.019 38.487 -0.035 0.000 1.003 115 N HN 0.251 nan 8.380 nan 0.000 0.424 116 A N 0.244 122.976 122.820 -0.147 0.000 1.898 116 A HA -0.085 4.234 4.320 -0.001 0.000 0.216 116 A C 2.153 179.647 177.584 -0.150 0.000 1.181 116 A CA 0.847 52.819 52.037 -0.107 0.000 0.620 116 A CB -0.917 18.042 19.000 -0.067 0.000 0.819 116 A HN 0.265 nan 8.150 nan 0.000 0.442 117 F N 1.076 120.740 119.950 -0.478 0.000 2.146 117 F HA -0.139 4.387 4.527 -0.001 0.000 0.298 117 F C 2.629 178.252 175.800 -0.295 0.000 1.096 117 F CA 2.187 59.927 58.000 -0.434 0.000 1.275 117 F CB -0.308 38.242 39.000 -0.749 0.000 1.008 117 F HN 0.213 nan 8.300 nan 0.000 0.480 118 T N -0.869 113.621 114.554 -0.107 0.000 2.674 118 T HA -0.195 4.154 4.350 -0.001 0.000 0.265 118 T C 1.868 176.482 174.700 -0.143 0.000 1.039 118 T CA 2.107 64.135 62.100 -0.121 0.000 1.150 118 T CB -0.744 68.066 68.868 -0.096 0.000 0.864 118 T HN 0.254 nan 8.240 nan 0.000 0.427 119 T N 1.549 116.032 114.554 -0.117 0.000 2.759 119 T HA -0.134 4.215 4.350 -0.001 0.000 0.269 119 T C 2.298 176.931 174.700 -0.111 0.000 1.042 119 T CA 1.519 63.563 62.100 -0.094 0.000 1.140 119 T CB -0.471 68.360 68.868 -0.061 0.000 0.864 119 T HN 0.376 nan 8.240 nan 0.000 0.455 120 S N 0.392 115.999 115.700 -0.156 0.000 2.368 120 S HA -0.007 4.463 4.470 -0.001 0.000 0.224 120 S C 2.366 176.842 174.600 -0.207 0.000 1.029 120 S CA 1.524 59.623 58.200 -0.167 0.000 0.988 120 S CB -0.765 62.309 63.200 -0.210 0.000 0.838 120 S HN 0.588 nan 8.310 nan 0.000 0.462 121 G N 1.517 110.141 108.800 -0.293 0.000 2.404 121 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.215 121 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.215 121 G C 1.370 176.168 174.900 -0.169 0.000 1.174 121 G CA 0.756 45.691 45.100 -0.274 0.000 0.780 121 G HN 0.522 nan 8.290 nan 0.000 0.537 122 L N 0.809 121.950 121.223 -0.138 0.000 2.275 122 L HA 0.075 4.415 4.340 -0.001 0.000 0.215 122 L C 2.899 179.741 176.870 -0.045 0.000 1.119 122 L CA 0.760 55.549 54.840 -0.085 0.000 0.790 122 L CB -0.259 41.753 42.059 -0.077 0.000 0.919 122 L HN 0.329 nan 8.230 nan 0.000 0.443 123 G N -1.360 107.407 108.800 -0.055 0.000 2.683 123 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.213 123 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.213 123 G C 0.784 175.690 174.900 0.010 0.000 1.142 123 G CA -0.212 44.873 45.100 -0.026 0.000 0.793 123 G HN 0.181 nan 8.290 nan 0.000 0.534 124 Q N 0.816 120.611 119.800 -0.009 0.000 2.402 124 Q HA 0.336 4.676 4.340 -0.001 0.000 0.238 124 Q C -0.976 175.050 176.000 0.043 0.000 1.126 124 Q CA -0.930 54.876 55.803 0.006 0.000 0.904 124 Q CB -0.405 28.303 28.738 -0.049 0.000 1.357 124 Q HN 0.134 nan 8.270 nan 0.000 0.491 125 F N 4.001 123.901 119.950 -0.084 0.000 2.456 125 F HA 0.507 5.034 4.527 -0.001 0.000 0.358 125 F C 1.161 176.890 175.800 -0.119 0.000 1.095 125 F CA 1.305 59.254 58.000 -0.086 0.000 1.216 125 F CB 0.145 39.107 39.000 -0.063 0.000 1.125 125 F HN 0.734 nan 8.300 nan 0.000 0.549 126 G N 3.681 112.121 108.800 -0.600 0.000 2.498 126 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.245 126 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.245 126 G C -0.741 173.865 174.900 -0.491 0.000 1.204 126 G CA -0.292 44.453 45.100 -0.593 0.000 0.933 126 G HN 0.901 nan 8.290 nan 0.000 0.574 127 S N 0.658 115.975 115.700 -0.638 0.000 2.525 127 S HA 0.835 5.305 4.470 -0.001 0.000 0.290 127 S C 0.693 174.843 174.600 -0.749 0.000 1.152 127 S CA 0.822 58.402 58.200 -1.034 0.000 1.072 127 S CB 1.267 63.326 63.200 -1.901 0.000 1.027 127 S HN 2.215 nan 8.310 nan 0.000 0.500 128 G N 0.973 109.369 108.800 -0.673 0.000 2.392 128 G HA2 0.457 4.417 3.960 -0.001 0.000 0.260 128 G HA3 0.457 4.417 3.960 -0.001 0.000 0.260 128 G C -2.573 172.114 174.900 -0.354 0.000 1.226 128 G CA -0.793 44.189 45.100 -0.197 0.000 0.913 128 G HN 0.567 nan 8.290 nan 0.000 0.483 129 W N -0.815 120.469 121.300 -0.027 0.000 3.127 129 W HA 0.636 5.296 4.660 -0.000 0.000 0.330 129 W C -0.550 175.741 176.519 -0.379 0.000 1.187 129 W CA -0.736 56.445 57.345 -0.273 0.000 1.198 129 W CB 2.295 31.544 29.460 -0.351 0.000 1.408 129 W HN 0.317 nan 8.180 nan 0.000 0.529 130 V N 1.780 121.470 119.914 -0.374 0.000 2.483 130 V HA 0.493 4.612 4.120 -0.001 0.000 0.295 130 V C -1.175 174.660 176.094 -0.433 0.000 1.035 130 V CA -0.748 61.297 62.300 -0.424 0.000 0.896 130 V CB 0.842 32.204 31.823 -0.769 0.000 0.986 130 V HN 0.521 nan 8.190 nan 0.000 0.447 131 W N 4.223 125.570 121.300 0.079 0.000 2.702 131 W HA 0.686 5.346 4.660 -0.000 0.000 0.331 131 W C -0.648 176.092 176.519 0.367 0.000 1.049 131 W CA -0.725 56.779 57.345 0.265 0.000 1.230 131 W CB 1.701 31.279 29.460 0.196 0.000 1.408 131 W HN 0.390 nan 8.180 nan 0.000 0.492 132 L N 5.631 127.296 121.223 0.738 0.000 2.265 132 L HA 0.747 5.087 4.340 -0.001 0.000 0.288 132 L C -0.272 176.933 176.870 0.558 0.000 1.058 132 L CA -0.638 54.601 54.840 0.665 0.000 0.809 132 L CB 0.303 42.731 42.059 0.614 0.000 1.179 132 L HN 0.332 nan 8.230 nan 0.000 0.429 133 V N 2.876 123.073 119.914 0.471 0.000 3.102 133 V HA 0.588 4.707 4.120 -0.001 0.000 0.312 133 V C -1.439 174.863 176.094 0.347 0.000 1.135 133 V CA -0.944 61.571 62.300 0.358 0.000 1.022 133 V CB 1.634 33.594 31.823 0.229 0.000 1.056 133 V HN 0.727 nan 8.190 nan 0.000 0.436 134 Y N 1.573 121.967 120.300 0.158 0.000 2.335 134 Y HA 0.588 5.137 4.550 -0.002 0.000 0.338 134 Y C -0.337 175.607 175.900 0.074 0.000 0.977 134 Y CA -0.798 57.370 58.100 0.113 0.000 1.114 134 Y CB 1.442 39.956 38.460 0.091 0.000 1.182 134 Y HN 0.946 nan 8.280 nan 0.000 0.463 135 D N 5.117 125.205 120.400 -0.519 0.000 2.359 135 D HA 0.161 4.801 4.640 -0.001 0.000 0.230 135 D C 0.921 176.823 176.300 -0.662 0.000 1.118 135 D CA 0.673 54.427 54.000 -0.411 0.000 0.844 135 D CB 1.556 42.215 40.800 -0.234 0.000 1.059 135 D HN 1.000 nan 8.370 nan 0.000 0.493 136 E N 3.647 123.617 120.200 -0.384 0.000 2.118 136 E HA -0.219 4.130 4.350 -0.001 0.000 0.195 136 E C 1.292 177.799 176.600 -0.155 0.000 0.992 136 E CA 1.374 57.642 56.400 -0.220 0.000 0.804 136 E CB -0.295 29.389 29.700 -0.028 0.000 0.741 136 E HN 0.537 nan 8.360 nan 0.000 0.458 137 D N -0.339 119.980 120.400 -0.135 0.000 2.103 137 D HA 0.074 4.713 4.640 -0.001 0.000 0.199 137 D C 2.249 178.496 176.300 -0.089 0.000 0.978 137 D CA 1.629 55.578 54.000 -0.085 0.000 0.829 137 D CB -0.400 40.361 40.800 -0.065 0.000 0.981 137 D HN 0.452 nan 8.370 nan 0.000 0.464 138 A N 0.659 123.404 122.820 -0.125 0.000 2.121 138 A HA -0.115 4.205 4.320 -0.001 0.000 0.218 138 A C 0.732 178.272 177.584 -0.075 0.000 1.154 138 A CA 0.704 52.685 52.037 -0.094 0.000 0.679 138 A CB -0.158 18.779 19.000 -0.105 0.000 0.795 138 A HN 0.089 nan 8.150 nan 0.000 0.458 139 K N -2.044 118.267 120.400 -0.148 0.000 3.096 139 K HA -0.191 4.129 4.320 -0.001 0.000 0.266 139 K C -0.074 176.557 176.600 0.051 0.000 1.043 139 K CA 0.959 57.222 56.287 -0.041 0.000 0.758 139 K CB -2.608 29.920 32.500 0.047 0.000 1.260 139 K HN 1.250 nan 8.250 nan 0.000 0.481 140 A N -0.130 122.609 122.820 -0.135 0.000 2.606 140 A HA 0.712 5.031 4.320 -0.001 0.000 0.293 140 A C -0.178 177.400 177.584 -0.009 0.000 1.082 140 A CA -0.921 51.140 52.037 0.039 0.000 0.685 140 A CB 1.087 20.082 19.000 -0.010 0.000 1.284 140 A HN 0.125 nan 8.150 nan 0.000 0.408 141 L N 0.940 122.229 121.223 0.110 0.000 2.452 141 L HA 0.421 4.761 4.340 -0.001 0.000 0.267 141 L C 0.309 177.213 176.870 0.056 0.000 1.188 141 L CA 0.128 55.077 54.840 0.182 0.000 0.821 141 L CB 0.544 42.777 42.059 0.291 0.000 1.102 141 L HN 0.693 nan 8.230 nan 0.000 0.470 142 K N 1.117 121.717 120.400 0.333 0.000 2.508 142 K HA 0.591 4.911 4.320 -0.001 0.000 0.260 142 K C -1.630 175.324 176.600 0.590 0.000 0.949 142 K CA -0.839 55.691 56.287 0.406 0.000 0.834 142 K CB 2.777 35.394 32.500 0.195 0.000 1.365 142 K HN 0.163 nan 8.250 nan 0.000 0.437 143 V N 2.435 122.689 119.914 0.567 0.000 2.398 143 V HA 0.431 4.550 4.120 -0.001 0.000 0.286 143 V C -0.423 175.825 176.094 0.257 0.000 1.026 143 V CA -0.690 61.851 62.300 0.402 0.000 0.868 143 V CB 1.354 33.350 31.823 0.289 0.000 0.982 143 V HN 0.586 nan 8.190 nan 0.000 0.443 144 V N 2.228 122.296 119.914 0.256 0.000 2.876 144 V HA 0.959 5.079 4.120 -0.001 0.000 0.312 144 V C -0.245 176.005 176.094 0.260 0.000 1.085 144 V CA -0.603 61.820 62.300 0.205 0.000 0.945 144 V CB 2.030 33.956 31.823 0.172 0.000 1.017 144 V HN 0.856 nan 8.190 nan 0.000 0.428 145 S N 1.701 117.515 115.700 0.189 0.000 2.607 145 S HA 0.954 5.423 4.470 -0.001 0.000 0.303 145 S C -0.129 174.636 174.600 0.274 0.000 1.086 145 S CA -0.045 58.284 58.200 0.216 0.000 0.995 145 S CB 1.886 65.115 63.200 0.048 0.000 1.084 145 S HN 1.803 nan 8.310 nan 0.000 0.507 146 T N -1.626 113.151 114.554 0.373 0.000 2.906 146 T HA 0.828 5.177 4.350 -0.001 0.000 0.295 146 T C -0.272 174.595 174.700 0.279 0.000 1.075 146 T CA -0.841 61.458 62.100 0.332 0.000 1.005 146 T CB 1.232 70.368 68.868 0.447 0.000 1.136 146 T HN 1.211 nan 8.240 nan 0.000 0.498 147 A N 2.152 125.097 122.820 0.210 0.000 2.310 147 A HA 0.714 5.034 4.320 -0.001 0.000 0.299 147 A C 0.906 178.640 177.584 0.250 0.000 1.147 147 A CA -0.466 51.655 52.037 0.141 0.000 0.818 147 A CB -0.465 18.582 19.000 0.078 0.000 1.096 147 A HN 1.038 nan 8.150 nan 0.000 0.495 148 N N 0.214 119.009 118.700 0.159 0.000 1.911 148 N HA -0.338 4.401 4.740 -0.001 0.000 0.160 148 N C 1.077 177.073 175.510 0.810 0.000 0.585 148 N CA 2.834 56.097 53.050 0.355 0.000 1.293 148 N CB -1.419 37.225 38.487 0.261 0.000 1.355 148 N HN 1.336 nan 8.380 nan 0.000 0.425 149 A N 0.810 123.970 122.820 0.567 0.000 2.390 149 A HA 0.219 4.539 4.320 -0.001 0.000 0.232 149 A C -0.184 177.546 177.584 0.242 0.000 1.233 149 A CA 0.037 52.287 52.037 0.354 0.000 0.907 149 A CB 0.156 19.138 19.000 -0.031 0.000 0.967 149 A HN 0.482 nan 8.150 nan 0.000 0.512 150 D N 1.394 122.011 120.400 0.362 0.000 2.382 150 D HA 0.410 5.050 4.640 -0.001 0.000 0.240 150 D C 0.530 176.890 176.300 0.101 0.000 1.146 150 D CA 1.082 55.219 54.000 0.229 0.000 0.897 150 D CB 1.043 41.949 40.800 0.176 0.000 1.197 150 D HN 0.405 nan 8.370 nan 0.000 0.432 151 S N -0.515 115.068 115.700 -0.195 0.000 2.615 151 S HA 0.461 4.931 4.470 -0.001 0.000 0.269 151 S C -2.588 171.538 174.600 -0.791 0.000 1.161 151 S CA -1.115 56.695 58.200 -0.651 0.000 0.817 151 S CB 1.787 64.574 63.200 -0.689 0.000 1.131 151 S HN -0.011 nan 8.310 nan 0.000 0.467 152 P HA 0.016 nan 4.420 nan 0.000 0.222 152 P C 1.326 178.285 177.300 -0.568 0.000 1.142 152 P CA 0.811 63.483 63.100 -0.714 0.000 0.788 152 P CB -0.132 31.151 31.700 -0.695 0.000 0.767 153 L N -1.559 119.245 121.223 -0.698 0.000 2.189 153 L HA -0.172 4.167 4.340 -0.001 0.000 0.214 153 L C 1.948 178.574 176.870 -0.407 0.000 1.097 153 L CA 1.248 55.736 54.840 -0.587 0.000 0.764 153 L CB -0.763 40.834 42.059 -0.771 0.000 0.900 153 L HN 0.062 nan 8.230 nan 0.000 0.436 154 L N -0.787 120.197 121.223 -0.399 0.000 2.591 154 L HA 0.052 4.392 4.340 -0.001 0.000 0.228 154 L C 0.757 177.478 176.870 -0.249 0.000 1.133 154 L CA 0.093 54.728 54.840 -0.341 0.000 0.880 154 L CB -0.561 41.237 42.059 -0.434 0.000 1.033 154 L HN 0.313 nan 8.230 nan 0.000 0.450 155 T N -3.507 110.905 114.554 -0.237 0.000 2.841 155 T HA 0.588 4.938 4.350 -0.001 0.000 0.285 155 T C -0.248 174.365 174.700 -0.144 0.000 0.991 155 T CA -0.585 61.413 62.100 -0.170 0.000 0.966 155 T CB 1.721 70.491 68.868 -0.163 0.000 0.962 155 T HN 0.085 nan 8.240 nan 0.000 0.438 156 Q N 1.074 120.810 119.800 -0.105 0.000 2.352 156 Q HA 0.558 4.898 4.340 -0.001 0.000 0.260 156 Q C 1.402 177.358 176.000 -0.073 0.000 0.976 156 Q CA -0.040 55.713 55.803 -0.083 0.000 0.881 156 Q CB -0.222 28.479 28.738 -0.062 0.000 1.235 156 Q HN 2.576 nan 8.270 nan 0.000 0.419 157 G N 0.547 109.311 108.800 -0.060 0.000 2.143 157 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.249 157 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.249 157 G C 0.100 174.963 174.900 -0.061 0.000 0.981 157 G CA 0.384 45.453 45.100 -0.051 0.000 0.665 157 G HN 0.832 nan 8.290 nan 0.000 0.528 158 Q N -0.440 119.321 119.800 -0.066 0.000 2.339 158 Q HA 0.564 4.904 4.340 -0.001 0.000 0.268 158 Q C -0.667 175.316 176.000 -0.029 0.000 1.027 158 Q CA -0.884 54.889 55.803 -0.051 0.000 0.759 158 Q CB 2.165 30.859 28.738 -0.074 0.000 1.244 158 Q HN 0.306 nan 8.270 nan 0.000 0.464 159 L N 5.708 126.970 121.223 0.065 0.000 2.278 159 L HA 0.381 4.721 4.340 -0.001 0.000 0.287 159 L C -2.394 174.567 176.870 0.151 0.000 1.072 159 L CA -1.553 53.351 54.840 0.107 0.000 0.819 159 L CB 0.480 42.651 42.059 0.187 0.000 1.176 159 L HN 0.319 nan 8.230 nan 0.000 0.435 160 P HA 0.094 nan 4.420 nan 0.000 0.271 160 P C -0.040 177.572 177.300 0.520 0.000 1.216 160 P CA 0.051 63.290 63.100 0.231 0.000 0.771 160 P CB 1.156 32.795 31.700 -0.101 0.000 0.864 161 L N 1.169 122.772 121.223 0.634 0.000 2.653 161 L HA 0.488 4.828 4.340 -0.001 0.000 0.230 161 L C 0.950 178.105 176.870 0.476 0.000 1.055 161 L CA 0.282 55.401 54.840 0.465 0.000 0.880 161 L CB 0.186 42.427 42.059 0.303 0.000 1.195 161 L HN 0.394 nan 8.230 nan 0.000 0.492 162 A N -0.775 122.485 122.820 0.734 0.000 2.604 162 A HA 0.669 4.988 4.320 -0.001 0.000 0.295 162 A C -1.060 176.965 177.584 0.735 0.000 1.067 162 A CA -0.249 52.153 52.037 0.607 0.000 0.683 162 A CB 1.881 21.081 19.000 0.334 0.000 1.281 162 A HN -0.148 nan 8.150 nan 0.000 0.407 163 T N 1.053 115.937 114.554 0.550 0.000 2.906 163 T HA 0.682 5.032 4.350 -0.001 0.000 0.295 163 T C -1.030 173.823 174.700 0.256 0.000 1.061 163 T CA -0.385 61.837 62.100 0.203 0.000 1.000 163 T CB 1.082 69.692 68.868 -0.429 0.000 1.103 163 T HN 0.895 nan 8.240 nan 0.000 0.486 164 M N 3.815 123.388 119.600 -0.045 0.000 2.190 164 M HA 0.405 4.885 4.480 -0.001 0.000 0.312 164 M C -1.108 174.988 176.300 -0.341 0.000 0.990 164 M CA -0.734 54.390 55.300 -0.293 0.000 0.927 164 M CB 1.298 33.381 32.600 -0.860 0.000 1.571 164 M HN 0.534 nan 8.290 nan 0.000 0.427 165 D N 3.951 123.987 120.400 -0.606 0.000 2.371 165 D HA 0.183 4.823 4.640 -0.001 0.000 0.256 165 D C 0.577 176.520 176.300 -0.594 0.000 1.193 165 D CA -0.028 53.263 54.000 -1.182 0.000 0.881 165 D CB 1.181 40.952 40.800 -1.715 0.000 1.143 165 D HN 0.507 nan 8.370 nan 0.000 0.473 166 V N 1.497 121.074 119.914 -0.560 0.000 3.319 166 V HA 0.363 4.483 4.120 -0.001 0.000 0.317 166 V C 0.224 176.173 176.094 -0.241 0.000 1.411 166 V CA -0.960 61.200 62.300 -0.232 0.000 1.112 166 V CB -1.107 30.609 31.823 -0.179 0.000 1.031 166 V HN 0.281 nan 8.190 nan 0.000 0.448 167 W N 1.897 122.753 121.300 -0.739 0.000 2.293 167 W HA 0.233 4.893 4.660 -0.001 0.000 0.342 167 W C 1.629 177.655 176.519 -0.821 0.000 1.274 167 W CA 0.428 57.322 57.345 -0.752 0.000 1.290 167 W CB 0.213 29.043 29.460 -1.051 0.000 1.176 167 W HN 0.286 nan 8.180 nan 0.000 0.570 168 E N 0.779 120.672 120.200 -0.512 0.000 2.118 168 E HA -0.301 4.049 4.350 -0.001 0.000 0.195 168 E C 1.989 178.080 176.600 -0.848 0.000 0.992 168 E CA 1.760 57.679 56.400 -0.802 0.000 0.804 168 E CB -0.354 29.082 29.700 -0.440 0.000 0.741 168 E HN 0.665 nan 8.360 nan 0.000 0.458 169 H N -0.396 118.388 119.070 -0.476 0.000 2.518 169 H HA 0.120 4.676 4.556 -0.000 0.000 0.289 169 H C 1.816 176.750 175.328 -0.657 0.000 1.051 169 H CA 0.822 56.559 56.048 -0.518 0.000 1.280 169 H CB -0.058 29.280 29.762 -0.707 0.000 1.380 169 H HN 0.112 nan 8.280 nan 0.000 0.566 170 A N 1.184 123.504 122.820 -0.835 0.000 2.067 170 A HA -0.127 4.193 4.320 -0.001 0.000 0.219 170 A C 1.567 178.973 177.584 -0.296 0.000 1.158 170 A CA 1.259 52.973 52.037 -0.537 0.000 0.661 170 A CB -0.663 18.056 19.000 -0.468 0.000 0.801 170 A HN 0.763 nan 8.150 nan 0.000 0.452 171 Y N -7.292 112.783 120.300 -0.374 0.000 2.515 171 Y HA 0.372 4.922 4.550 -0.001 0.000 0.267 171 Y C 1.617 177.537 175.900 0.033 0.000 1.058 171 Y CA -0.579 57.380 58.100 -0.235 0.000 1.231 171 Y CB -0.304 37.758 38.460 -0.663 0.000 1.350 171 Y HN 0.027 nan 8.280 nan 0.000 0.554 172 Y N 1.820 121.922 120.300 -0.330 0.000 2.128 172 Y HA -0.209 4.341 4.550 -0.001 0.000 0.284 172 Y C 2.036 177.921 175.900 -0.025 0.000 1.154 172 Y CA 2.315 60.317 58.100 -0.164 0.000 1.149 172 Y CB -0.216 38.093 38.460 -0.252 0.000 0.976 172 Y HN 0.205 nan 8.280 nan 0.000 0.505 173 L N -0.597 120.671 121.223 0.075 0.000 2.191 173 L HA -0.216 4.123 4.340 -0.001 0.000 0.212 173 L C 1.541 178.388 176.870 -0.038 0.000 1.103 173 L CA 1.382 56.238 54.840 0.026 0.000 0.769 173 L CB -0.328 41.696 42.059 -0.060 0.000 0.908 173 L HN 0.193 nan 8.230 nan 0.000 0.438 174 D N -1.863 118.491 120.400 -0.078 0.000 2.323 174 D HA -0.043 4.597 4.640 -0.001 0.000 0.218 174 D C 1.327 177.326 176.300 -0.502 0.000 0.973 174 D CA 1.084 54.896 54.000 -0.313 0.000 0.890 174 D CB 0.242 40.767 40.800 -0.459 0.000 1.011 174 D HN 0.246 nan 8.370 nan 0.000 0.499 175 Y N -0.032 120.283 120.300 0.024 0.000 2.500 175 Y HA 0.346 4.896 4.550 -0.000 0.000 0.246 175 Y C 1.176 177.013 175.900 -0.105 0.000 1.146 175 Y CA -0.298 57.816 58.100 0.024 0.000 1.230 175 Y CB 0.428 38.964 38.460 0.128 0.000 1.214 175 Y HN -0.236 nan 8.280 nan 0.000 0.526 176 L N -0.199 120.859 121.223 -0.275 0.000 6.519 176 L HA -0.509 3.831 4.340 -0.001 0.000 0.053 176 L C 1.370 177.868 176.870 -0.619 0.000 1.992 176 L CA 1.447 55.776 54.840 -0.852 0.000 1.661 176 L CB -0.799 41.007 42.059 -0.421 0.000 2.744 176 L HN 0.401 nan 8.230 nan 0.000 1.041 177 N N 1.254 119.806 118.700 -0.247 0.000 2.515 177 N HA 0.026 4.765 4.740 -0.001 0.000 0.191 177 N C 0.334 175.910 175.510 0.110 0.000 1.182 177 N CA 0.586 53.699 53.050 0.104 0.000 0.879 177 N CB -0.426 38.150 38.487 0.148 0.000 0.984 177 N HN 0.541 nan 8.380 nan 0.000 0.453 178 L N 1.255 122.520 121.223 0.069 0.000 2.423 178 L HA 0.269 4.609 4.340 -0.001 0.000 0.249 178 L C 1.924 178.735 176.870 -0.099 0.000 1.276 178 L CA -0.348 54.508 54.840 0.027 0.000 1.199 178 L CB 0.116 42.215 42.059 0.067 0.000 1.407 178 L HN 0.097 nan 8.230 nan 0.000 0.410 179 R N 1.491 121.854 120.500 -0.228 0.000 2.105 179 R HA -0.193 4.146 4.340 -0.001 0.000 0.239 179 R C 2.125 178.222 176.300 -0.339 0.000 1.135 179 R CA 1.534 57.275 56.100 -0.598 0.000 0.967 179 R CB 0.110 30.114 30.300 -0.494 0.000 0.861 179 R HN 0.465 nan 8.270 nan 0.000 0.442 180 K N 0.774 121.061 120.400 -0.189 0.000 2.103 180 K HA -0.219 4.101 4.320 -0.001 0.000 0.207 180 K C 2.056 178.568 176.600 -0.146 0.000 1.048 180 K CA 1.741 57.941 56.287 -0.145 0.000 0.930 180 K CB -0.032 32.414 32.500 -0.089 0.000 0.716 180 K HN 0.072 nan 8.250 nan 0.000 0.444 181 K N -0.234 120.093 120.400 -0.122 0.000 2.026 181 K HA -0.231 4.089 4.320 -0.001 0.000 0.208 181 K C 2.186 178.597 176.600 -0.315 0.000 1.048 181 K CA 1.688 57.908 56.287 -0.111 0.000 0.929 181 K CB -0.357 32.167 32.500 0.041 0.000 0.713 181 K HN 0.203 nan 8.250 nan 0.000 0.439 182 Y N 1.274 121.178 120.300 -0.659 0.000 2.181 182 Y HA -0.195 4.355 4.550 -0.000 0.000 0.288 182 Y C 1.653 177.354 175.900 -0.333 0.000 1.146 182 Y CA 1.676 59.309 58.100 -0.779 0.000 1.164 182 Y CB -0.218 37.824 38.460 -0.696 0.000 0.982 182 Y HN 0.034 nan 8.280 nan 0.000 0.515 183 I N 0.340 120.640 120.570 -0.450 0.000 2.179 183 I HA -0.321 3.849 4.170 -0.001 0.000 0.242 183 I C 2.006 177.998 176.117 -0.209 0.000 1.088 183 I CA 1.633 62.704 61.300 -0.381 0.000 1.357 183 I CB -0.530 37.326 38.000 -0.240 0.000 1.051 183 I HN 0.214 nan 8.210 nan 0.000 0.409 184 D N 0.664 120.960 120.400 -0.174 0.000 2.104 184 D HA -0.155 4.484 4.640 -0.001 0.000 0.194 184 D C 2.363 178.589 176.300 -0.124 0.000 0.994 184 D CA 1.231 55.161 54.000 -0.117 0.000 0.830 184 D CB -0.485 40.268 40.800 -0.078 0.000 0.959 184 D HN 0.144 nan 8.370 nan 0.000 0.452 185 V N 0.789 120.623 119.914 -0.133 0.000 2.343 185 V HA -0.233 3.886 4.120 -0.001 0.000 0.247 185 V C 2.156 178.155 176.094 -0.159 0.000 1.051 185 V CA 1.315 63.564 62.300 -0.085 0.000 1.036 185 V CB -0.586 31.243 31.823 0.009 0.000 0.654 185 V HN 0.095 nan 8.190 nan 0.000 0.451 186 F N 0.354 120.090 119.950 -0.358 0.000 2.069 186 F HA -0.217 4.310 4.527 -0.001 0.000 0.298 186 F C 2.078 177.688 175.800 -0.316 0.000 1.113 186 F CA 1.879 59.670 58.000 -0.347 0.000 1.214 186 F CB -0.191 38.535 39.000 -0.456 0.000 0.978 186 F HN 0.024 nan 8.300 nan 0.000 0.474 187 L N -0.156 121.004 121.223 -0.105 0.000 2.093 187 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 187 L C 2.283 178.981 176.870 -0.287 0.000 1.085 187 L CA 1.606 56.322 54.840 -0.208 0.000 0.755 187 L CB -0.656 41.330 42.059 -0.121 0.000 0.904 187 L HN 0.190 nan 8.230 nan 0.000 0.435 188 E N -1.363 118.634 120.200 -0.338 0.000 2.158 188 E HA -0.108 4.242 4.350 -0.001 0.000 0.191 188 E C 1.328 177.407 176.600 -0.868 0.000 0.982 188 E CA 0.763 56.835 56.400 -0.546 0.000 0.823 188 E CB 0.248 29.612 29.700 -0.560 0.000 0.766 188 E HN 0.497 nan 8.360 nan 0.000 0.468 189 H N -1.946 116.858 119.070 -0.444 0.000 3.535 189 H HA 0.254 4.810 4.556 -0.000 0.000 0.260 189 H C 1.273 176.278 175.328 -0.539 0.000 1.173 189 H CA 0.137 55.823 56.048 -0.603 0.000 1.168 189 H CB 1.023 30.009 29.762 -1.294 0.000 1.568 189 H HN 0.065 nan 8.280 nan 0.000 0.602 190 L N -0.152 120.768 121.223 -0.505 0.000 2.663 190 L HA 0.133 4.472 4.340 -0.001 0.000 0.218 190 L C 0.378 176.792 176.870 -0.761 0.000 1.043 190 L CA -0.198 54.295 54.840 -0.578 0.000 0.876 190 L CB 0.416 42.130 42.059 -0.574 0.000 1.263 190 L HN -0.031 nan 8.230 nan 0.000 0.486 191 L N 2.387 122.948 121.223 -1.103 0.000 2.640 191 L HA -0.066 4.274 4.340 -0.001 0.000 0.280 191 L C 0.222 176.661 176.870 -0.719 0.000 1.229 191 L CA 0.633 54.834 54.840 -1.065 0.000 0.919 191 L CB -0.230 41.166 42.059 -1.104 0.000 1.168 191 L HN 0.125 nan 8.230 nan 0.000 0.496 192 N N 4.606 123.009 118.700 -0.496 0.000 2.558 192 N HA 0.090 4.830 4.740 -0.001 0.000 0.233 192 N C 0.235 175.664 175.510 -0.135 0.000 1.038 192 N CA -0.188 52.714 53.050 -0.247 0.000 0.934 192 N CB 0.069 38.483 38.487 -0.121 0.000 1.175 192 N HN 0.680 nan 8.380 nan 0.000 0.512 193 W N 1.510 122.785 121.300 -0.042 0.000 2.425 193 W HA -0.050 4.610 4.660 -0.001 0.000 0.277 193 W C 1.389 177.907 176.519 -0.003 0.000 1.231 193 W CA -0.073 57.250 57.345 -0.036 0.000 1.248 193 W CB 0.349 29.767 29.460 -0.070 0.000 1.117 193 W HN 0.434 nan 8.180 nan 0.000 0.568 194 D N -0.079 120.454 120.400 0.222 0.000 2.149 194 D HA -0.226 4.414 4.640 -0.001 0.000 0.198 194 D C 1.759 178.162 176.300 0.171 0.000 0.990 194 D CA 1.289 55.383 54.000 0.157 0.000 0.839 194 D CB -0.898 39.973 40.800 0.118 0.000 0.948 194 D HN 0.121 nan 8.370 nan 0.000 0.460 195 F N 1.567 121.521 119.950 0.007 0.000 2.146 195 F HA -0.163 4.365 4.527 0.001 0.000 0.298 195 F C 2.221 178.028 175.800 0.011 0.000 1.096 195 F CA 0.732 58.715 58.000 -0.029 0.000 1.275 195 F CB -0.360 38.574 39.000 -0.110 0.000 1.008 195 F HN -0.233 nan 8.300 nan 0.000 0.480 196 V N 0.289 120.231 119.914 0.047 0.000 2.261 196 V HA -0.281 3.839 4.120 -0.001 0.000 0.246 196 V C 2.387 178.491 176.094 0.016 0.000 1.047 196 V CA 1.837 64.154 62.300 0.029 0.000 1.015 196 V CB -0.925 31.024 31.823 0.211 0.000 0.642 196 V HN 0.398 nan 8.190 nan 0.000 0.446 197 L N 1.317 122.583 121.223 0.071 0.000 2.017 197 L HA -0.040 4.300 4.340 -0.001 0.000 0.208 197 L C 2.375 179.232 176.870 -0.022 0.000 1.073 197 L CA 2.496 57.352 54.840 0.026 0.000 0.745 197 L CB -1.440 40.643 42.059 0.041 0.000 0.894 197 L HN 0.285 nan 8.230 nan 0.000 0.432 198 G N -0.633 108.152 108.800 -0.025 0.000 2.440 198 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.218 198 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.218 198 G C 1.662 176.509 174.900 -0.090 0.000 1.154 198 G CA 0.681 45.757 45.100 -0.040 0.000 0.767 198 G HN 0.342 nan 8.290 nan 0.000 0.552 199 R N -0.044 120.341 120.500 -0.191 0.000 2.096 199 R HA 0.049 4.389 4.340 -0.001 0.000 0.235 199 R C 2.637 178.890 176.300 -0.078 0.000 1.127 199 R CA 0.716 56.714 56.100 -0.170 0.000 0.968 199 R CB -0.764 29.384 30.300 -0.253 0.000 0.861 199 R HN 0.390 nan 8.270 nan 0.000 0.440 200 L N 0.617 121.793 121.223 -0.078 0.000 2.072 200 L HA -0.129 4.210 4.340 -0.001 0.000 0.205 200 L C 2.340 179.153 176.870 -0.095 0.000 1.079 200 L CA 1.275 56.055 54.840 -0.100 0.000 0.752 200 L CB -0.320 41.673 42.059 -0.111 0.000 0.906 200 L HN 0.198 nan 8.230 nan 0.000 0.436 201 E N 0.044 120.204 120.200 -0.067 0.000 2.031 201 E HA -0.236 4.114 4.350 -0.001 0.000 0.193 201 E C 1.778 178.358 176.600 -0.035 0.000 0.994 201 E CA 1.448 57.818 56.400 -0.049 0.000 0.800 201 E CB -0.076 29.605 29.700 -0.032 0.000 0.752 201 E HN 0.398 nan 8.360 nan 0.000 0.447 202 D N 0.449 120.834 120.400 -0.025 0.000 2.116 202 D HA -0.180 4.460 4.640 -0.001 0.000 0.193 202 D C 1.746 178.044 176.300 -0.004 0.000 0.998 202 D CA 1.570 55.566 54.000 -0.007 0.000 0.836 202 D CB -0.296 40.506 40.800 0.003 0.000 0.951 202 D HN 0.198 nan 8.370 nan 0.000 0.449 203 A N -0.750 122.062 122.820 -0.014 0.000 2.168 203 A HA 0.324 4.644 4.320 -0.001 0.000 0.215 203 A C 1.850 179.420 177.584 -0.023 0.000 1.152 203 A CA 1.497 53.530 52.037 -0.006 0.000 0.716 203 A CB -0.242 18.758 19.000 -0.000 0.000 0.794 203 A HN 0.332 nan 8.150 nan 0.000 0.465 204 G N -2.244 106.531 108.800 -0.041 0.000 2.157 204 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.239 204 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.239 204 G C 0.886 175.740 174.900 -0.075 0.000 0.982 204 G CA 0.503 45.578 45.100 -0.043 0.000 0.650 204 G HN 0.673 nan 8.290 nan 0.000 0.527 205 V N -0.178 119.654 119.914 -0.137 0.000 2.453 205 V HA 0.308 4.427 4.120 -0.001 0.000 0.247 205 V C 1.686 177.670 176.094 -0.185 0.000 1.048 205 V CA 1.897 64.056 62.300 -0.236 0.000 1.049 205 V CB -0.191 31.309 31.823 -0.537 0.000 0.672 205 V HN 0.438 nan 8.190 nan 0.000 0.457 206 L N 0.000 121.138 121.223 -0.142 0.000 2.949 206 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 206 L CA 0.000 54.779 54.840 -0.101 0.000 0.813 206 L CB 0.000 41.998 42.059 -0.102 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502