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 1mrh_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSFRLSGAD PRSYGMFIKD LRNALPFREK VYNIPLLLPS VSGAGRYLLM DATA SEQUENCE HLFNRDGKTI TVAVDVTNVY IMGYLADTTS YFFNEPAAEL ASQYVFRDAR DATA SEQUENCE RKITLPYSGD YERLQIAAGK PREKIPIGLP ALDSAISTLL HYDSTAAAGA DATA SEQUENCE LLVLIQTTAE AARFKYIEQQ IQERAYRDEV PSLATISLEN SWSGLSKQIQ DATA SEQUENCE LAQGNNGIFR TPIVLVDNKG NRVQITNVTS KVVTSNIQLL LNTRNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.440 176.300 0.234 0.000 2.045 1 D CA 0.000 54.135 54.000 0.225 0.000 0.868 1 D CB 0.000 41.075 40.800 0.459 0.000 0.688 2 V N -1.346 118.692 119.914 0.206 0.000 2.539 2 V HA 0.546 nan 4.120 nan 0.000 0.292 2 V C -1.345 174.968 176.094 0.364 0.000 1.045 2 V CA -1.984 60.485 62.300 0.281 0.000 0.945 2 V CB 1.865 33.850 31.823 0.271 0.000 0.993 2 V HN 0.028 8.303 8.190 0.141 0.000 0.464 3 S N 3.600 119.543 115.700 0.405 0.000 2.600 3 S HA 0.871 nan 4.470 nan 0.000 0.300 3 S C -1.522 173.257 174.600 0.299 0.000 1.087 3 S CA -1.034 57.411 58.200 0.408 0.000 0.965 3 S CB 3.031 66.476 63.200 0.408 0.000 1.089 3 S HN 0.063 8.596 8.310 0.372 0.000 0.496 4 F N 1.833 121.761 119.950 -0.037 0.000 2.619 4 F HA 0.244 nan 4.527 nan 0.000 0.308 4 F C -2.781 173.003 175.800 -0.027 0.000 1.097 4 F CA -1.218 56.634 58.000 -0.247 0.000 0.953 4 F CB 4.451 42.925 39.000 -0.877 0.000 1.287 4 F HN 0.595 9.112 8.300 0.362 0.000 0.446 5 R N 5.342 125.492 120.500 -0.583 0.000 2.473 5 R HA 0.588 nan 4.340 nan 0.000 0.303 5 R C -0.901 174.920 176.300 -0.797 0.000 1.002 5 R CA -1.408 54.378 56.100 -0.523 0.000 0.884 5 R CB 1.339 31.389 30.300 -0.417 0.000 1.173 5 R HN 0.354 8.220 8.270 -0.673 0.000 0.464 6 L N 2.547 123.386 121.223 -0.640 0.000 2.201 6 L HA -0.098 nan 4.340 nan 0.000 0.212 6 L C 0.371 177.074 176.870 -0.279 0.000 1.105 6 L CA 1.747 56.276 54.840 -0.519 0.000 0.775 6 L CB -0.050 41.847 42.059 -0.271 0.000 0.913 6 L HN 0.294 8.275 8.230 -0.415 0.000 0.440 7 S N -1.923 113.650 115.700 -0.212 0.000 2.519 7 S HA -0.177 nan 4.470 nan 0.000 0.310 7 S C 0.942 175.477 174.600 -0.108 0.000 1.201 7 S CA 1.777 59.904 58.200 -0.122 0.000 1.179 7 S CB -0.501 62.639 63.200 -0.100 0.000 1.104 7 S HN -0.235 7.903 8.310 -0.227 0.036 0.527 8 G N 5.304 114.073 108.800 -0.050 0.000 2.171 8 G HA2 -0.307 nan 3.960 nan 0.000 0.238 8 G HA3 -0.307 nan 3.960 nan 0.000 0.238 8 G C -1.295 173.605 174.900 -0.001 0.000 1.039 8 G CA 0.310 45.404 45.100 -0.009 0.000 0.759 8 G HN -0.290 7.981 8.290 -0.032 0.000 0.501 9 A N 0.539 123.344 122.820 -0.025 0.000 2.260 9 A HA 0.321 nan 4.320 nan 0.000 0.312 9 A C -1.146 176.480 177.584 0.070 0.000 1.321 9 A CA -0.736 51.320 52.037 0.032 0.000 0.928 9 A CB 0.823 19.790 19.000 -0.056 0.000 1.158 9 A HN -0.646 7.473 8.150 -0.052 0.000 0.542 10 D N 4.224 124.699 120.400 0.125 0.000 2.529 10 D HA 0.354 nan 4.640 nan 0.000 0.273 10 D C -1.029 175.332 176.300 0.101 0.000 1.197 10 D CA -1.989 52.079 54.000 0.114 0.000 1.070 10 D CB -0.989 39.913 40.800 0.170 0.000 1.134 10 D HN -0.588 7.867 8.370 0.142 0.000 0.590 11 P HA -0.174 nan 4.420 nan 0.000 0.220 11 P C 1.264 178.660 177.300 0.160 0.000 1.148 11 P CA 2.253 65.415 63.100 0.103 0.000 0.803 11 P CB 0.210 31.948 31.700 0.064 0.000 0.782 12 R N -1.922 118.659 120.500 0.135 0.000 2.066 12 R HA -0.264 nan 4.340 nan 0.000 0.232 12 R C 1.960 178.344 176.300 0.140 0.000 1.131 12 R CA 3.479 59.648 56.100 0.116 0.000 0.955 12 R CB 0.076 30.432 30.300 0.095 0.000 0.851 12 R HN 0.217 8.785 8.270 0.128 -0.221 0.432 13 S N -0.753 115.065 115.700 0.196 0.000 2.406 13 S HA -0.224 nan 4.470 nan 0.000 0.228 13 S C 2.037 176.818 174.600 0.302 0.000 1.020 13 S CA 2.939 61.287 58.200 0.248 0.000 0.965 13 S CB -0.017 63.357 63.200 0.291 0.000 0.798 13 S HN -0.607 8.021 8.310 0.194 -0.201 0.488 14 Y N 4.487 124.885 120.300 0.165 0.000 2.049 14 Y HA -0.456 nan 4.550 nan 0.000 0.277 14 Y C 1.621 177.493 175.900 -0.048 0.000 1.143 14 Y CA 3.314 61.370 58.100 -0.073 0.000 1.115 14 Y CB -0.239 38.214 38.460 -0.012 0.000 0.975 14 Y HN -0.549 7.992 8.280 0.435 0.000 0.487 15 G N -2.173 106.583 108.800 -0.072 0.000 2.556 15 G HA2 -0.568 nan 3.960 nan 0.000 0.220 15 G HA3 -0.568 nan 3.960 nan 0.000 0.220 15 G C 1.275 176.071 174.900 -0.173 0.000 1.156 15 G CA 2.396 47.391 45.100 -0.174 0.000 0.766 15 G HN -0.339 8.058 8.290 0.178 0.000 0.583 16 M N 1.887 121.455 119.600 -0.052 0.000 2.117 16 M HA -0.384 nan 4.480 nan 0.000 0.262 16 M C 1.641 177.921 176.300 -0.035 0.000 1.065 16 M CA 3.925 59.212 55.300 -0.021 0.000 1.114 16 M CB 0.042 32.675 32.600 0.055 0.000 1.361 16 M HN -0.054 8.245 8.290 0.014 0.000 0.408 17 F N 1.535 121.365 119.950 -0.200 0.000 2.102 17 F HA -0.363 nan 4.527 nan 0.000 0.298 17 F C 1.344 176.964 175.800 -0.301 0.000 1.105 17 F CA 3.513 61.368 58.000 -0.240 0.000 1.239 17 F CB -0.037 38.698 39.000 -0.441 0.000 0.991 17 F HN -0.010 8.149 8.300 0.066 0.181 0.474 18 I N -0.898 119.172 120.570 -0.833 0.000 2.361 18 I HA -0.550 nan 4.170 nan 0.000 0.251 18 I C 1.751 177.558 176.117 -0.517 0.000 1.133 18 I CA 2.995 63.755 61.300 -0.900 0.000 1.413 18 I CB -1.236 36.287 38.000 -0.796 0.000 1.073 18 I HN 0.729 8.445 8.210 -0.638 0.111 0.424 19 K N 0.831 121.029 120.400 -0.336 0.000 2.057 19 K HA -0.348 nan 4.320 nan 0.000 0.206 19 K C 1.976 178.474 176.600 -0.171 0.000 1.050 19 K CA 3.528 59.694 56.287 -0.202 0.000 0.935 19 K CB -0.395 32.031 32.500 -0.122 0.000 0.715 19 K HN 0.242 8.210 8.250 -0.317 0.092 0.439 20 D N 0.752 121.055 120.400 -0.160 0.000 2.106 20 D HA -0.365 nan 4.640 nan 0.000 0.191 20 D C 2.373 178.592 176.300 -0.135 0.000 0.997 20 D CA 3.303 57.246 54.000 -0.096 0.000 0.834 20 D CB -0.380 40.408 40.800 -0.020 0.000 0.956 20 D HN -0.393 7.886 8.370 -0.152 0.000 0.448 21 L N -0.874 120.173 121.223 -0.293 0.000 1.971 21 L HA -0.371 nan 4.340 nan 0.000 0.215 21 L C 2.389 179.153 176.870 -0.177 0.000 1.072 21 L CA 3.053 57.726 54.840 -0.278 0.000 0.758 21 L CB -0.183 41.554 42.059 -0.537 0.000 0.889 21 L HN -0.078 7.878 8.230 -0.456 0.000 0.433 22 R N -1.660 118.716 120.500 -0.207 0.000 2.119 22 R HA -0.458 nan 4.340 nan 0.000 0.246 22 R C 2.813 179.072 176.300 -0.069 0.000 1.146 22 R CA 3.877 59.894 56.100 -0.139 0.000 0.962 22 R CB -0.472 29.735 30.300 -0.155 0.000 0.863 22 R HN 0.070 8.167 8.270 -0.288 0.000 0.442 23 N N -1.326 117.341 118.700 -0.055 0.000 2.457 23 N HA -0.129 nan 4.740 nan 0.000 0.180 23 N C 0.548 176.081 175.510 0.040 0.000 1.050 23 N CA 1.674 54.730 53.050 0.009 0.000 0.906 23 N CB 0.209 38.699 38.487 0.006 0.000 0.968 23 N HN -0.180 8.009 8.380 -0.091 0.136 0.445 24 A N -1.308 121.522 122.820 0.017 0.000 2.178 24 A HA 0.039 nan 4.320 nan 0.000 0.211 24 A C -0.357 177.254 177.584 0.044 0.000 1.157 24 A CA 0.405 52.462 52.037 0.034 0.000 0.780 24 A CB 0.662 19.681 19.000 0.031 0.000 0.828 24 A HN -0.582 7.389 8.150 -0.016 0.169 0.476 25 L N 0.530 121.784 121.223 0.052 0.000 2.397 25 L HA 0.214 nan 4.340 nan 0.000 0.271 25 L C -1.908 175.043 176.870 0.135 0.000 1.148 25 L CA -2.167 52.715 54.840 0.070 0.000 0.825 25 L CB -0.109 41.985 42.059 0.059 0.000 1.117 25 L HN -0.737 7.461 8.230 0.040 0.055 0.456 26 P HA 0.301 nan 4.420 nan 0.000 0.287 26 P C -2.096 175.319 177.300 0.191 0.000 1.270 26 P CA -0.768 62.386 63.100 0.090 0.000 0.844 26 P CB 0.961 32.652 31.700 -0.014 0.000 1.068 27 F N -4.006 115.927 119.950 -0.028 0.000 2.678 27 F HA 0.473 nan 4.527 nan 0.000 0.308 27 F C -1.606 174.176 175.800 -0.029 0.000 1.118 27 F CA -1.383 56.599 58.000 -0.029 0.000 0.959 27 F CB 2.036 41.023 39.000 -0.021 0.000 1.305 27 F HN -0.411 7.705 8.300 -0.308 0.000 0.443 28 R N 0.566 120.974 120.500 -0.153 0.000 2.084 28 R HA 0.096 nan 4.340 nan 0.000 0.209 28 R C -0.200 176.042 176.300 -0.096 0.000 1.173 28 R CA 0.405 56.377 56.100 -0.213 0.000 1.053 28 R CB 1.095 31.336 30.300 -0.099 0.000 0.948 28 R HN 0.758 9.058 8.270 0.050 0.000 0.460 29 E N -1.428 118.829 120.200 0.095 0.000 2.239 29 E HA 0.289 nan 4.350 nan 0.000 0.261 29 E C -1.716 175.078 176.600 0.323 0.000 1.016 29 E CA -1.163 55.327 56.400 0.150 0.000 0.882 29 E CB 1.936 31.671 29.700 0.059 0.000 1.190 29 E HN -0.050 8.368 8.360 0.098 0.000 0.415 30 K N -0.820 119.693 120.400 0.188 0.000 2.376 30 K HA 0.557 nan 4.320 nan 0.000 0.257 30 K C -0.926 175.691 176.600 0.028 0.000 0.939 30 K CA -0.835 55.510 56.287 0.096 0.000 0.809 30 K CB 2.080 34.629 32.500 0.082 0.000 1.121 30 K HN 0.062 8.383 8.250 0.118 0.000 0.425 31 V N 5.137 125.058 119.914 0.012 0.000 2.350 31 V HA 0.207 nan 4.120 nan 0.000 0.276 31 V C -0.427 175.731 176.094 0.106 0.000 1.028 31 V CA -0.933 61.356 62.300 -0.019 0.000 0.860 31 V CB 0.292 32.112 31.823 -0.004 0.000 0.990 31 V HN 0.748 8.945 8.190 0.011 0.000 0.453 32 Y N 6.949 127.257 120.300 0.013 0.000 3.825 32 Y HA -0.500 nan 4.550 nan 0.000 0.221 32 Y C -0.404 175.500 175.900 0.006 0.000 1.195 32 Y CA 0.969 59.078 58.100 0.015 0.000 1.699 32 Y CB -2.264 36.213 38.460 0.028 0.000 1.531 32 Y HN 0.570 8.739 8.280 -0.185 0.000 0.640 33 N N -6.636 112.136 118.700 0.120 0.000 2.980 33 N HA -0.371 nan 4.740 nan 0.000 0.219 33 N C -1.500 174.015 175.510 0.008 0.000 0.883 33 N CA 1.372 54.459 53.050 0.060 0.000 1.018 33 N CB -0.737 37.789 38.487 0.065 0.000 1.041 33 N HN -0.224 8.173 8.380 0.082 0.033 0.592 34 I N -0.436 120.142 120.570 0.013 0.000 2.365 34 I HA 0.268 nan 4.170 nan 0.000 0.291 34 I C -2.055 173.979 176.117 -0.139 0.000 1.004 34 I CA -2.373 58.894 61.300 -0.056 0.000 1.311 34 I CB 0.005 38.003 38.000 -0.003 0.000 1.401 34 I HN -0.323 7.752 8.210 0.071 0.178 0.491 35 P HA -0.060 nan 4.420 nan 0.000 0.261 35 P C -1.965 175.218 177.300 -0.195 0.000 1.183 35 P CA 0.608 63.358 63.100 -0.584 0.000 0.761 35 P CB -0.226 30.869 31.700 -1.008 0.000 0.785 36 L N 5.435 126.655 121.223 -0.006 0.000 2.257 36 L HA 0.462 nan 4.340 nan 0.000 0.290 36 L C -1.582 175.352 176.870 0.106 0.000 1.044 36 L CA -1.030 53.832 54.840 0.037 0.000 0.810 36 L CB 1.345 43.432 42.059 0.046 0.000 1.193 36 L HN 0.083 8.381 8.230 0.114 0.000 0.425 37 L N 5.807 127.057 121.223 0.045 0.000 2.416 37 L HA 0.003 nan 4.340 nan 0.000 0.272 37 L C -0.163 176.723 176.870 0.028 0.000 1.161 37 L CA -0.054 54.828 54.840 0.069 0.000 0.845 37 L CB 0.181 42.273 42.059 0.055 0.000 1.119 37 L HN -0.091 8.133 8.230 -0.010 0.000 0.464 38 L N 3.431 124.672 121.223 0.030 0.000 2.529 38 L HA -0.091 nan 4.340 nan 0.000 0.287 38 L C -0.218 176.627 176.870 -0.042 0.000 1.241 38 L CA 0.041 54.873 54.840 -0.013 0.000 0.857 38 L CB -0.455 41.586 42.059 -0.031 0.000 1.113 38 L HN -0.438 7.828 8.230 0.059 0.000 0.504 39 P HA -0.042 nan 4.420 nan 0.000 0.222 39 P C -1.353 175.905 177.300 -0.069 0.000 1.153 39 P CA 1.202 64.265 63.100 -0.063 0.000 0.798 39 P CB 0.496 32.162 31.700 -0.057 0.000 0.796 40 S N -4.822 110.836 115.700 -0.070 0.000 2.595 40 S HA 0.006 nan 4.470 nan 0.000 0.270 40 S C -2.469 172.073 174.600 -0.098 0.000 1.145 40 S CA -0.606 57.543 58.200 -0.085 0.000 0.825 40 S CB 2.333 65.488 63.200 -0.076 0.000 1.107 40 S HN -0.540 7.731 8.310 -0.065 0.000 0.461 41 V N -0.171 119.663 119.914 -0.133 0.000 3.040 41 V HA 0.461 nan 4.120 nan 0.000 0.312 41 V C -0.982 174.996 176.094 -0.193 0.000 1.115 41 V CA -1.124 61.082 62.300 -0.158 0.000 0.998 41 V CB 3.607 35.315 31.823 -0.191 0.000 1.042 41 V HN 0.160 8.263 8.190 -0.146 0.000 0.433 42 S N 2.038 117.625 115.700 -0.190 0.000 2.536 42 S HA 0.362 nan 4.470 nan 0.000 0.287 42 S C -0.617 173.824 174.600 -0.264 0.000 1.101 42 S CA -0.492 57.580 58.200 -0.213 0.000 0.950 42 S CB 1.615 64.739 63.200 -0.127 0.000 1.056 42 S HN 0.370 8.583 8.310 -0.162 0.000 0.481 43 G N 1.997 110.540 108.800 -0.429 0.000 2.526 43 G HA2 -0.218 nan 3.960 nan 0.000 0.250 43 G HA3 -0.218 nan 3.960 nan 0.000 0.250 43 G C -0.528 174.023 174.900 -0.581 0.000 1.289 43 G CA -0.695 44.131 45.100 -0.456 0.000 0.947 43 G HN -0.109 7.864 8.290 -0.529 0.000 0.517 44 A N -0.212 122.476 122.820 -0.218 0.000 2.119 44 A HA 0.033 nan 4.320 nan 0.000 0.217 44 A C 1.568 179.137 177.584 -0.024 0.000 1.153 44 A CA 2.117 54.176 52.037 0.037 0.000 0.692 44 A CB -0.235 18.849 19.000 0.141 0.000 0.799 44 A HN 0.364 8.454 8.150 -0.100 0.000 0.458 45 G N -3.011 105.712 108.800 -0.128 0.000 2.776 45 G HA2 -0.245 nan 3.960 nan 0.000 0.209 45 G HA3 -0.245 nan 3.960 nan 0.000 0.209 45 G C 0.176 174.939 174.900 -0.229 0.000 1.145 45 G CA 0.554 45.578 45.100 -0.126 0.000 0.791 45 G HN 0.232 8.379 8.290 -0.150 0.054 0.530 46 R N 0.336 120.570 120.500 -0.443 0.000 2.307 46 R HA -0.017 nan 4.340 nan 0.000 0.199 46 R C -1.223 174.598 176.300 -0.799 0.000 1.000 46 R CA 0.964 56.663 56.100 -0.667 0.000 1.023 46 R CB 0.683 30.416 30.300 -0.945 0.000 0.908 46 R HN -0.728 7.198 8.270 -0.477 0.059 0.473 47 Y N -3.358 116.923 120.300 -0.032 0.000 2.350 47 Y HA 0.408 nan 4.550 nan 0.000 0.338 47 Y C -1.015 174.894 175.900 0.015 0.000 0.961 47 Y CA -1.607 56.495 58.100 0.004 0.000 1.100 47 Y CB 1.366 39.825 38.460 -0.002 0.000 1.179 47 Y HN -0.431 7.554 8.280 -0.214 0.167 0.454 48 L N 4.403 125.721 121.223 0.159 0.000 2.289 48 L HA 0.417 nan 4.340 nan 0.000 0.285 48 L C -2.085 174.861 176.870 0.126 0.000 1.049 48 L CA -1.396 53.514 54.840 0.116 0.000 0.804 48 L CB 2.503 44.615 42.059 0.088 0.000 1.195 48 L HN 1.128 9.353 8.230 0.190 0.118 0.428 49 L N 6.925 128.200 121.223 0.087 0.000 2.262 49 L HA 0.493 nan 4.340 nan 0.000 0.288 49 L C -1.081 175.702 176.870 -0.145 0.000 1.035 49 L CA -0.942 53.912 54.840 0.023 0.000 0.820 49 L CB 0.590 42.686 42.059 0.062 0.000 1.204 49 L HN 0.461 8.747 8.230 0.093 0.000 0.424 50 M N 4.388 123.932 119.600 -0.092 0.000 2.144 50 M HA 0.313 nan 4.480 nan 0.000 0.356 50 M C -0.937 175.192 176.300 -0.284 0.000 1.217 50 M CA -0.563 54.683 55.300 -0.090 0.000 1.087 50 M CB 0.753 33.434 32.600 0.134 0.000 1.609 50 M HN 1.046 9.237 8.290 0.022 0.113 0.467 51 H N 4.125 123.306 119.070 0.185 0.000 2.594 51 H HA 0.501 nan 4.556 nan 0.000 0.304 51 H C -1.589 173.797 175.328 0.096 0.000 1.068 51 H CA -1.154 54.945 56.048 0.085 0.000 1.308 51 H CB 0.358 30.225 29.762 0.176 0.000 1.409 51 H HN 0.994 9.076 8.280 -0.152 0.107 0.460 52 L N 4.544 125.751 121.223 -0.026 0.000 2.325 52 L HA 0.461 nan 4.340 nan 0.000 0.281 52 L C -2.086 174.717 176.870 -0.112 0.000 1.004 52 L CA -1.315 53.542 54.840 0.029 0.000 0.823 52 L CB 1.675 43.734 42.059 -0.000 0.000 1.236 52 L HN 0.504 8.663 8.230 -0.119 0.000 0.415 53 F N 3.420 123.325 119.950 -0.076 0.000 2.436 53 F HA 0.503 nan 4.527 nan 0.000 0.340 53 F C -0.878 174.837 175.800 -0.141 0.000 1.113 53 F CA -2.167 55.778 58.000 -0.092 0.000 1.022 53 F CB 1.968 40.914 39.000 -0.090 0.000 1.128 53 F HN 0.794 9.393 8.300 0.498 0.000 0.466 54 N N 3.420 122.141 118.700 0.036 0.000 2.374 54 N HA 0.386 nan 4.740 nan 0.000 0.284 54 N C 1.856 177.354 175.510 -0.020 0.000 1.280 54 N CA -0.832 52.204 53.050 -0.023 0.000 0.963 54 N CB 0.629 39.093 38.487 -0.039 0.000 1.141 54 N HN 0.429 8.823 8.380 0.024 0.000 0.565 55 R N -1.018 119.460 120.500 -0.035 0.000 2.092 55 R HA -0.214 nan 4.340 nan 0.000 0.231 55 R C 0.935 177.226 176.300 -0.015 0.000 1.119 55 R CA 3.382 59.461 56.100 -0.034 0.000 0.970 55 R CB -0.134 30.149 30.300 -0.029 0.000 0.864 55 R HN 0.624 9.132 8.270 -0.034 -0.259 0.440 56 D N -4.952 115.447 120.400 -0.003 0.000 2.363 56 D HA -0.060 nan 4.640 nan 0.000 0.220 56 D C 0.604 176.919 176.300 0.025 0.000 0.994 56 D CA 0.331 54.335 54.000 0.007 0.000 0.890 56 D CB -0.525 40.281 40.800 0.009 0.000 0.906 56 D HN -0.276 8.155 8.370 -0.006 -0.065 0.530 57 G N -2.130 106.697 108.800 0.045 0.000 2.131 57 G HA2 -0.405 nan 3.960 nan 0.000 0.223 57 G HA3 -0.405 nan 3.960 nan 0.000 0.223 57 G C -0.373 174.606 174.900 0.132 0.000 0.990 57 G CA -0.087 45.081 45.100 0.112 0.000 0.671 57 G HN -0.428 7.837 8.290 0.032 0.044 0.521 58 K N 0.607 121.037 120.400 0.049 0.000 2.185 58 K HA 0.183 nan 4.320 nan 0.000 0.271 58 K C -1.026 175.514 176.600 -0.101 0.000 1.013 58 K CA -0.652 55.625 56.287 -0.017 0.000 0.943 58 K CB 1.011 33.486 32.500 -0.043 0.000 0.998 58 K HN 0.026 8.691 8.250 0.032 -0.396 0.468 59 T N 1.217 115.649 114.554 -0.203 0.000 2.861 59 T HA 0.691 nan 4.350 nan 0.000 0.287 59 T C -1.291 173.255 174.700 -0.257 0.000 1.003 59 T CA -1.319 60.538 62.100 -0.406 0.000 0.977 59 T CB 1.635 69.970 68.868 -0.889 0.000 0.996 59 T HN 0.132 8.285 8.240 -0.145 0.000 0.448 60 I N 2.200 122.633 120.570 -0.227 0.000 2.412 60 I HA 0.805 nan 4.170 nan 0.000 0.296 60 I C -1.316 174.747 176.117 -0.090 0.000 0.987 60 I CA -2.205 59.017 61.300 -0.130 0.000 1.180 60 I CB 2.035 39.965 38.000 -0.117 0.000 1.340 60 I HN 0.073 8.130 8.210 -0.255 0.000 0.455 61 T N 7.504 122.042 114.554 -0.027 0.000 2.743 61 T HA 0.351 nan 4.350 nan 0.000 0.293 61 T C -0.682 174.089 174.700 0.118 0.000 0.945 61 T CA 0.003 62.141 62.100 0.064 0.000 1.030 61 T CB -0.330 68.667 68.868 0.214 0.000 0.912 61 T HN -0.121 8.078 8.240 -0.069 0.000 0.483 62 V N 6.215 126.216 119.914 0.144 0.000 2.612 62 V HA 0.793 nan 4.120 nan 0.000 0.301 62 V C -1.686 174.584 176.094 0.294 0.000 1.046 62 V CA -1.914 60.530 62.300 0.240 0.000 0.946 62 V CB 2.049 33.973 31.823 0.168 0.000 1.003 62 V HN 1.063 9.180 8.190 0.061 0.110 0.459 63 A N 5.494 128.525 122.820 0.351 0.000 2.318 63 A HA 0.861 nan 4.320 nan 0.000 0.317 63 A C -2.271 175.483 177.584 0.283 0.000 1.159 63 A CA -1.636 50.564 52.037 0.271 0.000 0.799 63 A CB 1.914 21.002 19.000 0.147 0.000 1.194 63 A HN 0.369 8.741 8.150 0.371 0.000 0.479 64 V N 3.201 123.276 119.914 0.269 0.000 2.487 64 V HA 0.549 nan 4.120 nan 0.000 0.298 64 V C -1.399 174.864 176.094 0.281 0.000 1.028 64 V CA -1.845 60.611 62.300 0.259 0.000 0.860 64 V CB 2.609 34.539 31.823 0.178 0.000 0.991 64 V HN 1.159 9.375 8.190 0.238 0.116 0.427 65 D N 7.120 127.698 120.400 0.296 0.000 2.358 65 D HA 0.098 nan 4.640 nan 0.000 0.258 65 D C 0.714 177.050 176.300 0.060 0.000 1.223 65 D CA 0.372 54.470 54.000 0.165 0.000 0.886 65 D CB 1.292 42.200 40.800 0.180 0.000 1.120 65 D HN 0.395 8.963 8.370 0.330 0.000 0.482 66 V N -0.477 119.422 119.914 -0.026 0.000 3.444 66 V HA 0.112 nan 4.120 nan 0.000 0.271 66 V C 0.281 176.370 176.094 -0.008 0.000 1.188 66 V CA 1.531 63.826 62.300 -0.009 0.000 1.168 66 V CB -1.426 30.377 31.823 -0.032 0.000 0.810 66 V HN 0.067 8.187 8.190 -0.118 0.000 0.500 67 T N -4.875 109.654 114.554 -0.041 0.000 3.054 67 T HA 0.111 nan 4.350 nan 0.000 0.259 67 T C 0.351 175.041 174.700 -0.016 0.000 1.092 67 T CA 2.513 64.586 62.100 -0.044 0.000 1.121 67 T CB 0.779 69.593 68.868 -0.089 0.000 0.912 67 T HN 0.214 8.701 8.240 -0.062 -0.284 0.489 68 N N -2.548 116.144 118.700 -0.013 0.000 2.036 68 N HA 0.181 nan 4.740 nan 0.000 0.228 68 N C -0.161 175.464 175.510 0.191 0.000 1.368 68 N CA -1.125 51.943 53.050 0.031 0.000 0.846 68 N CB 1.448 39.679 38.487 -0.425 0.000 1.145 68 N HN -0.702 7.659 8.380 -0.032 0.000 0.502 69 V N -3.777 116.232 119.914 0.157 0.000 4.868 69 V HA -0.498 nan 4.120 nan 0.000 0.274 69 V C -1.029 175.269 176.094 0.339 0.000 0.450 69 V CA 1.299 63.698 62.300 0.165 0.000 0.773 69 V CB -3.243 28.585 31.823 0.008 0.000 0.704 69 V HN 0.070 8.320 8.190 0.101 0.000 1.326 70 Y N -1.155 119.197 120.300 0.088 0.000 2.327 70 Y HA 0.111 nan 4.550 nan 0.000 0.336 70 Y C -0.183 175.811 175.900 0.157 0.000 1.035 70 Y CA -2.524 55.630 58.100 0.089 0.000 1.165 70 Y CB 0.795 39.310 38.460 0.092 0.000 1.181 70 Y HN -0.787 7.837 8.280 0.291 -0.168 0.494 71 I N 5.673 126.412 120.570 0.281 0.000 2.598 71 I HA -0.190 nan 4.170 nan 0.000 0.284 71 I C -0.330 176.093 176.117 0.509 0.000 1.140 71 I CA 0.983 62.490 61.300 0.345 0.000 1.420 71 I CB -0.817 37.379 38.000 0.327 0.000 1.387 71 I HN 0.604 8.905 8.210 0.151 0.000 0.553 72 M N 7.367 127.257 119.600 0.482 0.000 2.556 72 M HA 0.216 nan 4.480 nan 0.000 0.259 72 M C -0.698 175.857 176.300 0.425 0.000 1.175 72 M CA -0.271 55.346 55.300 0.528 0.000 1.202 72 M CB 1.191 34.035 32.600 0.406 0.000 1.298 72 M HN 0.835 9.364 8.290 0.398 0.000 0.492 73 G N -6.542 102.357 108.800 0.165 0.000 2.500 73 G HA2 0.497 nan 3.960 nan 0.000 0.299 73 G HA3 0.497 nan 3.960 nan 0.000 0.299 73 G C -2.911 171.963 174.900 -0.043 0.000 1.242 73 G CA 0.548 45.508 45.100 -0.232 0.000 0.859 73 G HN -0.883 7.560 8.290 0.255 0.000 0.481 74 Y N -5.426 114.660 120.300 -0.358 0.000 2.764 74 Y HA 1.000 nan 4.550 nan 0.000 0.331 74 Y C -2.973 172.459 175.900 -0.781 0.000 1.280 74 Y CA -2.474 55.389 58.100 -0.396 0.000 1.065 74 Y CB 2.552 40.885 38.460 -0.211 0.000 1.319 74 Y HN 0.783 8.348 8.280 -1.191 0.000 0.453 75 L N 0.041 120.791 121.223 -0.788 0.000 2.381 75 L HA 0.715 nan 4.340 nan 0.000 0.274 75 L C -2.271 174.490 176.870 -0.182 0.000 0.988 75 L CA -1.572 52.837 54.840 -0.718 0.000 0.824 75 L CB 4.113 45.568 42.059 -1.007 0.000 1.263 75 L HN 0.003 7.976 8.230 -0.429 0.000 0.410 76 A N 6.064 128.867 122.820 -0.028 0.000 2.291 76 A HA 0.603 nan 4.320 nan 0.000 0.311 76 A C -0.137 177.442 177.584 -0.008 0.000 1.224 76 A CA -2.126 49.937 52.037 0.044 0.000 0.821 76 A CB 1.653 20.757 19.000 0.174 0.000 1.172 76 A HN 0.782 8.890 8.150 -0.070 0.000 0.494 77 D N 4.093 124.472 120.400 -0.035 0.000 2.851 77 D HA -0.601 nan 4.640 nan 0.000 0.551 77 D C 0.316 176.586 176.300 -0.050 0.000 0.649 77 D CA 2.632 56.610 54.000 -0.036 0.000 1.555 77 D CB -1.732 39.059 40.800 -0.015 0.000 0.307 77 D HN 0.847 9.192 8.370 -0.041 0.000 0.315 78 T N -6.430 108.096 114.554 -0.046 0.000 3.054 78 T HA 0.196 nan 4.350 nan 0.000 0.255 78 T C -0.255 174.376 174.700 -0.115 0.000 1.035 78 T CA -0.082 61.981 62.100 -0.062 0.000 0.941 78 T CB 1.312 70.157 68.868 -0.038 0.000 1.026 78 T HN 0.019 8.243 8.240 -0.027 0.000 0.533 79 T N 5.527 119.983 114.554 -0.164 0.000 2.855 79 T HA 0.690 nan 4.350 nan 0.000 0.281 79 T C -2.101 172.286 174.700 -0.523 0.000 1.007 79 T CA -0.669 61.230 62.100 -0.335 0.000 1.009 79 T CB 2.342 70.999 68.868 -0.352 0.000 0.983 79 T HN 0.028 8.198 8.240 -0.115 0.000 0.455 80 S N 3.021 118.338 115.700 -0.638 0.000 2.537 80 S HA 0.904 nan 4.470 nan 0.000 0.301 80 S C -1.451 172.490 174.600 -1.099 0.000 1.092 80 S CA -1.886 55.859 58.200 -0.758 0.000 1.048 80 S CB 2.233 65.257 63.200 -0.292 0.000 1.053 80 S HN 0.530 8.541 8.310 -0.498 0.000 0.501 81 Y N -0.220 119.521 120.300 -0.932 0.000 2.425 81 Y HA 0.762 nan 4.550 nan 0.000 0.344 81 Y C -1.325 173.939 175.900 -1.060 0.000 0.969 81 Y CA -1.623 55.990 58.100 -0.813 0.000 1.052 81 Y CB 2.748 40.705 38.460 -0.838 0.000 1.215 81 Y HN 0.866 8.469 8.280 -1.128 0.000 0.451 82 F N -1.226 118.575 119.950 -0.249 0.000 2.611 82 F HA 0.654 nan 4.527 nan 0.000 0.324 82 F C -0.847 174.840 175.800 -0.187 0.000 1.061 82 F CA -1.682 56.207 58.000 -0.185 0.000 0.954 82 F CB 4.313 43.276 39.000 -0.062 0.000 1.301 82 F HN 0.227 8.475 8.300 -0.087 0.000 0.482 83 F N -0.470 119.648 119.950 0.279 0.000 2.440 83 F HA 0.020 nan 4.527 nan 0.000 0.323 83 F C 0.397 176.299 175.800 0.170 0.000 1.192 83 F CA 0.604 58.739 58.000 0.226 0.000 1.252 83 F CB 0.556 39.700 39.000 0.240 0.000 1.214 83 F HN 0.017 8.475 8.300 0.264 0.000 0.578 84 N N 2.454 121.369 118.700 0.358 0.000 2.868 84 N HA -0.020 nan 4.740 nan 0.000 0.252 84 N C -1.859 173.769 175.510 0.197 0.000 1.130 84 N CA -0.698 52.473 53.050 0.201 0.000 1.026 84 N CB -0.310 38.249 38.487 0.120 0.000 1.335 84 N HN 0.661 9.180 8.380 0.438 0.123 0.516 85 E N 2.869 123.187 120.200 0.197 0.000 2.388 85 E HA 0.376 nan 4.350 nan 0.000 0.282 85 E C -2.429 174.255 176.600 0.139 0.000 1.026 85 E CA -2.190 54.304 56.400 0.157 0.000 0.820 85 E CB 0.275 30.076 29.700 0.168 0.000 1.226 85 E HN -0.543 7.908 8.360 0.213 0.036 0.432 86 P HA -0.218 nan 4.420 nan 0.000 0.215 86 P C 0.460 177.816 177.300 0.094 0.000 1.157 86 P CA 3.018 66.165 63.100 0.078 0.000 0.868 86 P CB -0.120 31.619 31.700 0.066 0.000 0.788 87 A N -3.733 119.164 122.820 0.127 0.000 1.940 87 A HA -0.244 nan 4.320 nan 0.000 0.219 87 A C 1.865 179.560 177.584 0.185 0.000 1.176 87 A CA 2.659 54.794 52.037 0.163 0.000 0.631 87 A CB -0.968 18.142 19.000 0.184 0.000 0.814 87 A HN 0.327 8.554 8.150 0.129 0.000 0.446 88 A N -1.947 120.994 122.820 0.202 0.000 1.930 88 A HA -0.180 nan 4.320 nan 0.000 0.215 88 A C 2.045 179.649 177.584 0.034 0.000 1.176 88 A CA 2.680 54.864 52.037 0.245 0.000 0.632 88 A CB -0.692 18.541 19.000 0.389 0.000 0.819 88 A HN -0.263 7.896 8.150 0.205 0.114 0.445 89 E N -0.126 120.073 120.200 -0.003 0.000 2.106 89 E HA -0.250 nan 4.350 nan 0.000 0.192 89 E C 2.019 178.524 176.600 -0.157 0.000 0.984 89 E CA 2.187 58.508 56.400 -0.131 0.000 0.806 89 E CB -0.265 29.399 29.700 -0.060 0.000 0.750 89 E HN -0.385 7.954 8.360 0.068 0.061 0.458 90 L N -0.992 120.211 121.223 -0.033 0.000 2.017 90 L HA -0.270 nan 4.340 nan 0.000 0.208 90 L C 2.134 179.013 176.870 0.016 0.000 1.073 90 L CA 3.172 58.029 54.840 0.029 0.000 0.745 90 L CB -0.692 41.463 42.059 0.160 0.000 0.894 90 L HN 0.493 8.629 8.230 0.023 0.107 0.432 91 A N -0.816 121.990 122.820 -0.023 0.000 1.892 91 A HA -0.404 nan 4.320 nan 0.000 0.218 91 A C 2.208 179.531 177.584 -0.435 0.000 1.188 91 A CA 3.496 55.336 52.037 -0.329 0.000 0.631 91 A CB -0.937 17.846 19.000 -0.362 0.000 0.822 91 A HN 0.451 8.628 8.150 0.045 0.000 0.447 92 S N -1.513 113.796 115.700 -0.652 0.000 2.461 92 S HA -0.334 nan 4.470 nan 0.000 0.246 92 S C 1.571 175.862 174.600 -0.516 0.000 1.007 92 S CA 2.925 60.570 58.200 -0.925 0.000 0.976 92 S CB -0.806 61.651 63.200 -1.238 0.000 0.763 92 S HN -0.257 7.679 8.310 -0.622 0.000 0.508 93 Q N -0.608 118.892 119.800 -0.500 0.000 2.245 93 Q HA -0.174 nan 4.340 nan 0.000 0.201 93 Q C 1.467 177.037 176.000 -0.717 0.000 0.955 93 Q CA 2.546 57.962 55.803 -0.645 0.000 0.870 93 Q CB 1.036 29.238 28.738 -0.894 0.000 0.945 93 Q HN 0.005 7.820 8.270 -0.443 0.190 0.461 94 Y N -4.349 115.861 120.300 -0.151 0.000 2.535 94 Y HA 0.039 nan 4.550 nan 0.000 0.264 94 Y C 0.408 176.219 175.900 -0.148 0.000 1.087 94 Y CA 0.637 58.688 58.100 -0.082 0.000 1.285 94 Y CB 1.630 40.129 38.460 0.065 0.000 1.200 94 Y HN -0.201 7.735 8.280 -0.301 0.163 0.514 95 V N -6.603 113.199 119.914 -0.187 0.000 2.881 95 V HA 0.283 nan 4.120 nan 0.000 0.316 95 V C -0.715 175.208 176.094 -0.284 0.000 1.070 95 V CA -2.125 59.938 62.300 -0.395 0.000 0.976 95 V CB 1.759 33.077 31.823 -0.842 0.000 1.038 95 V HN -0.354 7.683 8.190 -0.254 0.000 0.446 96 F N -1.866 118.141 119.950 0.094 0.000 3.027 96 F HA -0.310 nan 4.527 nan 0.000 0.276 96 F C 1.000 176.822 175.800 0.037 0.000 0.967 96 F CA 0.251 58.292 58.000 0.069 0.000 0.929 96 F CB -2.526 36.518 39.000 0.072 0.000 0.873 96 F HN 0.274 8.380 8.300 -0.323 0.000 0.787 97 R N -0.166 120.406 120.500 0.120 0.000 2.276 97 R HA -0.090 nan 4.340 nan 0.000 0.203 97 R C 0.001 176.329 176.300 0.046 0.000 1.017 97 R CA 1.454 57.582 56.100 0.047 0.000 1.010 97 R CB -0.798 29.504 30.300 0.002 0.000 0.900 97 R HN 0.462 8.791 8.270 0.098 0.000 0.469 98 D N -3.301 117.144 120.400 0.075 0.000 2.360 98 D HA -0.038 nan 4.640 nan 0.000 0.210 98 D C -0.605 175.716 176.300 0.036 0.000 1.047 98 D CA -0.583 53.447 54.000 0.050 0.000 0.854 98 D CB -0.778 40.057 40.800 0.058 0.000 0.936 98 D HN -0.188 8.172 8.370 0.117 0.080 0.514 99 A N 0.480 123.327 122.820 0.045 0.000 2.483 99 A HA -0.114 nan 4.320 nan 0.000 0.238 99 A C -0.261 177.305 177.584 -0.030 0.000 1.070 99 A CA 0.169 52.201 52.037 -0.009 0.000 0.770 99 A CB 0.981 19.959 19.000 -0.036 0.000 1.008 99 A HN -0.697 7.455 8.150 0.089 0.052 0.497 100 R N 0.077 120.546 120.500 -0.051 0.000 2.391 100 R HA -0.069 nan 4.340 nan 0.000 0.249 100 R C -0.327 175.930 176.300 -0.071 0.000 0.957 100 R CA 0.087 56.158 56.100 -0.049 0.000 1.093 100 R CB 0.477 30.753 30.300 -0.039 0.000 1.156 100 R HN 0.627 8.733 8.270 -0.067 0.123 0.526 101 R N -2.107 118.332 120.500 -0.101 0.000 3.329 101 R HA 0.007 nan 4.340 nan 0.000 0.251 101 R C -2.913 173.274 176.300 -0.189 0.000 1.023 101 R CA 0.001 56.020 56.100 -0.136 0.000 1.009 101 R CB 3.078 33.286 30.300 -0.153 0.000 1.250 101 R HN -0.477 7.646 8.270 -0.098 0.088 0.518 102 K N 5.943 126.234 120.400 -0.182 0.000 2.578 102 K HA 0.588 nan 4.320 nan 0.000 0.250 102 K C -1.633 174.837 176.600 -0.217 0.000 0.955 102 K CA -0.814 55.366 56.287 -0.178 0.000 0.825 102 K CB 2.222 34.688 32.500 -0.057 0.000 1.151 102 K HN 0.223 8.382 8.250 -0.152 0.000 0.432 103 I N 7.307 127.663 120.570 -0.356 0.000 2.441 103 I HA 0.180 nan 4.170 nan 0.000 0.295 103 I C -1.535 174.479 176.117 -0.172 0.000 0.994 103 I CA -1.035 60.075 61.300 -0.316 0.000 1.144 103 I CB 3.519 41.217 38.000 -0.502 0.000 1.314 103 I HN 0.910 8.691 8.210 -0.536 0.107 0.445 104 T N 7.501 121.993 114.554 -0.102 0.000 2.749 104 T HA 0.404 nan 4.350 nan 0.000 0.287 104 T C -0.348 174.312 174.700 -0.066 0.000 0.970 104 T CA -0.531 61.550 62.100 -0.032 0.000 0.980 104 T CB 0.048 68.912 68.868 -0.007 0.000 0.924 104 T HN 0.212 8.382 8.240 -0.117 0.000 0.456 105 L N 6.015 127.189 121.223 -0.081 0.000 2.467 105 L HA 0.196 nan 4.340 nan 0.000 0.270 105 L C -0.187 176.495 176.870 -0.313 0.000 1.205 105 L CA -1.369 53.339 54.840 -0.221 0.000 0.828 105 L CB -0.144 41.728 42.059 -0.311 0.000 1.101 105 L HN 0.330 8.532 8.230 -0.046 0.000 0.479 106 P HA -0.003 nan 4.420 nan 0.000 0.242 106 P C -2.129 175.062 177.300 -0.182 0.000 1.197 106 P CA 0.944 63.898 63.100 -0.243 0.000 0.765 106 P CB -0.166 31.462 31.700 -0.120 0.000 0.936 107 Y N -5.357 115.064 120.300 0.202 0.000 2.605 107 Y HA 0.326 nan 4.550 nan 0.000 0.343 107 Y C -1.921 174.145 175.900 0.275 0.000 1.036 107 Y CA -4.127 54.093 58.100 0.200 0.000 1.065 107 Y CB 1.109 39.678 38.460 0.182 0.000 1.288 107 Y HN -0.822 6.944 8.280 -0.685 0.102 0.481 108 S N 0.255 116.196 115.700 0.402 0.000 2.661 108 S HA 0.276 nan 4.470 nan 0.000 0.265 108 S C 0.466 175.096 174.600 0.050 0.000 1.225 108 S CA -0.170 58.185 58.200 0.259 0.000 0.986 108 S CB 1.393 64.662 63.200 0.115 0.000 1.008 108 S HN 0.288 8.799 8.310 0.334 0.000 0.565 109 G N -1.246 107.238 108.800 -0.527 0.000 3.523 109 G HA2 0.277 nan 3.960 nan 0.000 0.270 109 G HA3 0.277 nan 3.960 nan 0.000 0.270 109 G C -1.509 172.956 174.900 -0.725 0.000 1.134 109 G CA -0.620 43.641 45.100 -1.399 0.000 0.825 109 G HN 0.315 8.808 8.290 -0.324 -0.397 0.534 110 D N -1.541 118.624 120.400 -0.392 0.000 2.340 110 D HA 0.031 nan 4.640 nan 0.000 0.251 110 D C 0.391 176.562 176.300 -0.215 0.000 1.080 110 D CA -2.034 51.754 54.000 -0.354 0.000 0.971 110 D CB 1.824 42.509 40.800 -0.191 0.000 1.137 110 D HN -0.959 7.198 8.370 -0.249 0.065 0.475 111 Y N -0.118 120.103 120.300 -0.132 0.000 2.200 111 Y HA -0.321 nan 4.550 nan 0.000 0.290 111 Y C 2.127 177.980 175.900 -0.079 0.000 1.137 111 Y CA 1.894 59.930 58.100 -0.106 0.000 1.163 111 Y CB 0.110 38.523 38.460 -0.078 0.000 0.988 111 Y HN 0.234 8.372 8.280 -0.237 0.000 0.518 112 E N -1.548 118.719 120.200 0.112 0.000 2.110 112 E HA -0.429 nan 4.350 nan 0.000 0.193 112 E C 2.439 179.060 176.600 0.036 0.000 0.988 112 E CA 3.431 59.869 56.400 0.063 0.000 0.804 112 E CB -0.256 29.476 29.700 0.053 0.000 0.745 112 E HN -0.213 8.433 8.360 0.083 -0.236 0.458 113 R N -1.415 119.101 120.500 0.025 0.000 2.075 113 R HA -0.164 nan 4.340 nan 0.000 0.226 113 R C 2.726 179.005 176.300 -0.036 0.000 1.114 113 R CA 1.791 57.911 56.100 0.033 0.000 0.972 113 R CB -0.296 30.051 30.300 0.079 0.000 0.869 113 R HN -0.761 7.691 8.270 0.018 -0.171 0.437 114 L N -0.728 120.432 121.223 -0.105 0.000 2.127 114 L HA -0.398 nan 4.340 nan 0.000 0.211 114 L C 2.520 179.317 176.870 -0.121 0.000 1.089 114 L CA 3.020 57.729 54.840 -0.218 0.000 0.757 114 L CB -0.577 41.399 42.059 -0.138 0.000 0.899 114 L HN -0.242 7.946 8.230 -0.071 0.000 0.434 115 Q N -1.171 118.603 119.800 -0.043 0.000 2.062 115 Q HA -0.303 nan 4.340 nan 0.000 0.196 115 Q C 2.467 178.452 176.000 -0.025 0.000 0.967 115 Q CA 2.979 58.761 55.803 -0.035 0.000 0.832 115 Q CB 0.107 28.830 28.738 -0.025 0.000 0.899 115 Q HN -0.175 8.090 8.270 -0.008 0.000 0.442 116 I N 0.426 120.992 120.570 -0.007 0.000 2.113 116 I HA -0.573 nan 4.170 nan 0.000 0.242 116 I C 1.832 177.960 176.117 0.018 0.000 1.064 116 I CA 3.083 64.391 61.300 0.013 0.000 1.320 116 I CB -0.255 37.766 38.000 0.034 0.000 1.028 116 I HN -0.428 7.782 8.210 -0.001 0.000 0.406 117 A N -1.855 120.969 122.820 0.007 0.000 1.978 117 A HA -0.209 nan 4.320 nan 0.000 0.220 117 A C 0.804 178.393 177.584 0.007 0.000 1.170 117 A CA 2.393 54.450 52.037 0.034 0.000 0.636 117 A CB -0.353 18.633 19.000 -0.023 0.000 0.810 117 A HN 0.029 8.060 8.150 -0.021 0.106 0.448 118 A N -3.847 118.952 122.820 -0.034 0.000 2.169 118 A HA 0.112 nan 4.320 nan 0.000 0.210 118 A C 0.580 178.155 177.584 -0.015 0.000 1.168 118 A CA 0.046 52.066 52.037 -0.029 0.000 0.813 118 A CB 1.008 19.977 19.000 -0.053 0.000 0.861 118 A HN -0.485 7.485 8.150 -0.052 0.149 0.481 119 G N -2.505 106.288 108.800 -0.011 0.000 2.253 119 G HA2 -0.348 nan 3.960 nan 0.000 0.251 119 G HA3 -0.348 nan 3.960 nan 0.000 0.251 119 G C -0.472 174.419 174.900 -0.015 0.000 0.998 119 G CA 0.302 45.398 45.100 -0.007 0.000 0.621 119 G HN 0.376 8.659 8.290 -0.012 0.000 0.524 120 K N 1.179 121.564 120.400 -0.025 0.000 2.221 120 K HA 0.474 nan 4.320 nan 0.000 0.258 120 K C -2.673 173.902 176.600 -0.041 0.000 0.944 120 K CA -3.440 52.828 56.287 -0.031 0.000 0.823 120 K CB 1.340 33.819 32.500 -0.034 0.000 1.113 120 K HN -0.406 7.756 8.250 -0.028 0.071 0.431 121 P HA 0.098 nan 4.420 nan 0.000 0.274 121 P C 0.092 177.343 177.300 -0.081 0.000 1.246 121 P CA -0.827 62.239 63.100 -0.058 0.000 0.795 121 P CB 1.098 32.770 31.700 -0.047 0.000 1.006 122 R N 0.803 121.228 120.500 -0.124 0.000 2.127 122 R HA -0.390 nan 4.340 nan 0.000 0.238 122 R C 2.559 178.788 176.300 -0.118 0.000 1.134 122 R CA 3.872 59.874 56.100 -0.163 0.000 0.975 122 R CB -0.207 29.923 30.300 -0.283 0.000 0.865 122 R HN 0.104 8.419 8.270 -0.133 -0.125 0.447 123 E N -1.707 118.436 120.200 -0.095 0.000 2.265 123 E HA -0.199 nan 4.350 nan 0.000 0.196 123 E C 0.777 177.343 176.600 -0.055 0.000 0.996 123 E CA 2.437 58.796 56.400 -0.070 0.000 0.832 123 E CB -0.567 29.100 29.700 -0.056 0.000 0.756 123 E HN 0.390 8.649 8.360 -0.096 0.044 0.491 124 K N -2.611 117.756 120.400 -0.054 0.000 2.618 124 K HA 0.188 nan 4.320 nan 0.000 0.207 124 K C -1.130 175.444 176.600 -0.044 0.000 1.058 124 K CA -0.299 55.962 56.287 -0.043 0.000 1.086 124 K CB 0.700 33.178 32.500 -0.035 0.000 0.827 124 K HN -0.461 7.570 8.250 -0.063 0.182 0.481 125 I N 1.026 121.564 120.570 -0.053 0.000 2.382 125 I HA 0.257 nan 4.170 nan 0.000 0.285 125 I C -2.648 173.439 176.117 -0.050 0.000 1.007 125 I CA -3.371 57.899 61.300 -0.050 0.000 1.142 125 I CB 0.782 38.748 38.000 -0.057 0.000 1.289 125 I HN -0.879 7.141 8.210 -0.063 0.152 0.453 126 P HA -0.068 nan 4.420 nan 0.000 0.262 126 P C -1.572 175.700 177.300 -0.046 0.000 1.182 126 P CA 0.103 63.178 63.100 -0.042 0.000 0.761 126 P CB 0.017 31.695 31.700 -0.036 0.000 0.795 127 I N -0.069 120.469 120.570 -0.052 0.000 2.846 127 I HA 0.498 nan 4.170 nan 0.000 0.307 127 I C -1.501 174.574 176.117 -0.071 0.000 1.053 127 I CA -1.995 59.272 61.300 -0.056 0.000 1.050 127 I CB 3.757 41.726 38.000 -0.052 0.000 1.239 127 I HN 0.156 8.232 8.210 -0.054 0.101 0.439 128 G N -0.469 108.279 108.800 -0.086 0.000 2.317 128 G HA2 0.105 nan 3.960 nan 0.000 0.293 128 G HA3 0.105 nan 3.960 nan 0.000 0.293 128 G C -0.919 173.898 174.900 -0.139 0.000 1.287 128 G CA 0.089 45.113 45.100 -0.127 0.000 0.850 128 G HN -0.469 7.777 8.290 -0.073 0.000 0.515 129 L N -1.447 119.665 121.223 -0.184 0.000 2.240 129 L HA 0.040 nan 4.340 nan 0.000 0.211 129 L C -0.465 176.352 176.870 -0.087 0.000 1.106 129 L CA 3.557 58.311 54.840 -0.142 0.000 0.793 129 L CB -1.530 40.414 42.059 -0.191 0.000 0.927 129 L HN -0.009 8.089 8.230 -0.219 0.000 0.446 130 P HA -0.118 nan 4.420 nan 0.000 0.216 130 P C 0.408 177.683 177.300 -0.041 0.000 1.153 130 P CA 2.752 65.824 63.100 -0.046 0.000 0.844 130 P CB -0.540 31.143 31.700 -0.028 0.000 0.787 131 A N -2.528 120.265 122.820 -0.045 0.000 1.883 131 A HA -0.252 nan 4.320 nan 0.000 0.217 131 A C 1.959 179.521 177.584 -0.036 0.000 1.186 131 A CA 3.101 55.114 52.037 -0.039 0.000 0.624 131 A CB -0.834 18.141 19.000 -0.042 0.000 0.822 131 A HN -0.284 8.255 8.150 -0.052 -0.420 0.444 132 L N -2.299 118.906 121.223 -0.030 0.000 2.131 132 L HA -0.343 nan 4.340 nan 0.000 0.210 132 L C 0.982 177.837 176.870 -0.025 0.000 1.092 132 L CA 3.146 57.980 54.840 -0.010 0.000 0.759 132 L CB -0.408 41.672 42.059 0.035 0.000 0.903 132 L HN -0.459 7.748 8.230 -0.039 0.000 0.435 133 D N -2.478 117.901 120.400 -0.034 0.000 2.123 133 D HA -0.288 nan 4.640 nan 0.000 0.200 133 D C 2.213 178.485 176.300 -0.047 0.000 0.976 133 D CA 3.812 57.786 54.000 -0.045 0.000 0.831 133 D CB -0.104 40.668 40.800 -0.046 0.000 0.974 133 D HN -0.682 7.561 8.370 -0.035 0.107 0.469 134 S N 0.652 116.328 115.700 -0.040 0.000 2.359 134 S HA -0.408 nan 4.470 nan 0.000 0.222 134 S C 1.973 176.540 174.600 -0.056 0.000 1.038 134 S CA 3.587 61.764 58.200 -0.038 0.000 1.051 134 S CB -0.087 63.095 63.200 -0.031 0.000 0.944 134 S HN -0.254 8.035 8.310 -0.036 0.000 0.433 135 A N 1.469 124.253 122.820 -0.061 0.000 1.892 135 A HA -0.323 nan 4.320 nan 0.000 0.218 135 A C 2.204 179.709 177.584 -0.131 0.000 1.188 135 A CA 3.095 55.081 52.037 -0.086 0.000 0.631 135 A CB -0.814 18.143 19.000 -0.070 0.000 0.822 135 A HN 0.508 8.510 8.150 -0.050 0.118 0.447 136 I N -3.715 116.784 120.570 -0.119 0.000 2.264 136 I HA -0.576 nan 4.170 nan 0.000 0.248 136 I C 2.045 178.055 176.117 -0.178 0.000 1.111 136 I CA 3.653 64.861 61.300 -0.153 0.000 1.382 136 I CB -0.228 37.705 38.000 -0.112 0.000 1.060 136 I HN 0.356 8.406 8.210 -0.086 0.109 0.418 137 S N -0.606 115.011 115.700 -0.138 0.000 2.371 137 S HA -0.247 nan 4.470 nan 0.000 0.224 137 S C 1.570 176.040 174.600 -0.217 0.000 1.029 137 S CA 3.714 61.824 58.200 -0.151 0.000 0.978 137 S CB -0.101 63.066 63.200 -0.055 0.000 0.833 137 S HN -0.234 7.872 8.310 -0.103 0.142 0.466 138 T N 4.939 119.422 114.554 -0.119 0.000 2.624 138 T HA -0.310 nan 4.350 nan 0.000 0.268 138 T C 1.966 176.551 174.700 -0.192 0.000 1.041 138 T CA 4.455 66.504 62.100 -0.084 0.000 1.159 138 T CB -0.325 68.502 68.868 -0.068 0.000 0.863 138 T HN -0.211 7.977 8.240 -0.086 0.000 0.434 139 L N -0.610 120.459 121.223 -0.257 0.000 2.265 139 L HA -0.289 nan 4.340 nan 0.000 0.215 139 L C 0.955 177.664 176.870 -0.267 0.000 1.117 139 L CA 2.591 57.242 54.840 -0.316 0.000 0.782 139 L CB -0.606 41.142 42.059 -0.518 0.000 0.914 139 L HN -0.384 7.601 8.230 -0.244 0.099 0.441 140 L N -5.995 115.004 121.223 -0.374 0.000 2.291 140 L HA -0.197 nan 4.340 nan 0.000 0.214 140 L C -0.101 176.576 176.870 -0.321 0.000 1.120 140 L CA 1.230 55.853 54.840 -0.361 0.000 0.799 140 L CB 0.292 42.077 42.059 -0.458 0.000 0.925 140 L HN -0.849 6.962 8.230 -0.425 0.163 0.446 141 H N -4.507 114.560 119.070 -0.005 0.000 2.759 141 H HA 0.213 nan 4.556 nan 0.000 0.354 141 H C -1.310 174.032 175.328 0.022 0.000 1.074 141 H CA -2.482 53.588 56.048 0.037 0.000 1.226 141 H CB 1.307 31.084 29.762 0.024 0.000 1.648 141 H HN -0.519 7.416 8.280 -0.511 0.039 0.529 142 Y N 2.985 123.337 120.300 0.087 0.000 2.650 142 Y HA -0.248 nan 4.550 nan 0.000 0.331 142 Y C -0.986 174.939 175.900 0.041 0.000 1.165 142 Y CA 1.279 59.385 58.100 0.010 0.000 1.473 142 Y CB 0.315 38.848 38.460 0.121 0.000 1.224 142 Y HN 0.316 8.817 8.280 0.369 0.000 0.533 143 D N 8.282 128.323 120.400 -0.598 0.000 2.591 143 D HA 0.014 nan 4.640 nan 0.000 0.222 143 D C -0.450 175.595 176.300 -0.424 0.000 1.360 143 D CA -0.462 53.203 54.000 -0.559 0.000 0.967 143 D CB 1.478 42.149 40.800 -0.215 0.000 1.456 143 D HN -0.236 7.926 8.370 -0.347 0.000 0.588 144 S N 5.801 121.227 115.700 -0.456 0.000 2.447 144 S HA -0.146 nan 4.470 nan 0.000 0.233 144 S C 1.608 176.299 174.600 0.151 0.000 1.006 144 S CA 2.705 60.882 58.200 -0.038 0.000 0.957 144 S CB 0.422 63.659 63.200 0.062 0.000 0.773 144 S HN 0.205 8.175 8.310 -0.567 0.000 0.507 145 T N 4.076 118.653 114.554 0.039 0.000 2.894 145 T HA 0.016 nan 4.350 nan 0.000 0.258 145 T C 1.246 175.957 174.700 0.019 0.000 1.043 145 T CA 3.910 66.044 62.100 0.057 0.000 1.141 145 T CB -0.233 68.647 68.868 0.020 0.000 0.873 145 T HN 0.012 8.475 8.240 -0.054 -0.256 0.449 146 A N 1.178 123.987 122.820 -0.019 0.000 1.933 146 A HA -0.234 nan 4.320 nan 0.000 0.218 146 A C 1.440 179.013 177.584 -0.018 0.000 1.175 146 A CA 2.812 54.833 52.037 -0.026 0.000 0.628 146 A CB -0.716 18.262 19.000 -0.038 0.000 0.814 146 A HN -0.525 7.877 8.150 -0.048 -0.281 0.444 147 A N -2.822 120.001 122.820 0.006 0.000 1.930 147 A HA -0.273 nan 4.320 nan 0.000 0.217 147 A C 1.598 179.216 177.584 0.056 0.000 1.175 147 A CA 2.817 54.875 52.037 0.034 0.000 0.627 147 A CB -0.726 18.342 19.000 0.112 0.000 0.815 147 A HN 0.500 8.646 8.150 -0.006 0.000 0.443 148 A N -1.907 120.939 122.820 0.042 0.000 1.908 148 A HA -0.320 nan 4.320 nan 0.000 0.218 148 A C 2.141 179.683 177.584 -0.071 0.000 1.181 148 A CA 3.216 55.173 52.037 -0.134 0.000 0.627 148 A CB -0.774 18.072 19.000 -0.256 0.000 0.818 148 A HN -0.432 7.779 8.150 0.102 0.000 0.445 149 G N -2.684 106.091 108.800 -0.042 0.000 2.404 149 G HA2 -0.344 nan 3.960 nan 0.000 0.215 149 G HA3 -0.344 nan 3.960 nan 0.000 0.215 149 G C 0.938 175.819 174.900 -0.032 0.000 1.174 149 G CA 1.321 46.399 45.100 -0.037 0.000 0.780 149 G HN -0.574 7.697 8.290 -0.030 0.001 0.537 150 A N 1.906 124.703 122.820 -0.038 0.000 1.969 150 A HA -0.149 nan 4.320 nan 0.000 0.218 150 A C 2.264 179.824 177.584 -0.039 0.000 1.169 150 A CA 2.546 54.551 52.037 -0.053 0.000 0.635 150 A CB -0.650 18.294 19.000 -0.093 0.000 0.810 150 A HN -0.267 7.860 8.150 -0.038 0.000 0.445 151 L N -1.481 119.737 121.223 -0.008 0.000 2.109 151 L HA -0.357 nan 4.340 nan 0.000 0.207 151 L C 1.886 178.805 176.870 0.080 0.000 1.086 151 L CA 2.899 57.773 54.840 0.056 0.000 0.760 151 L CB -0.149 42.021 42.059 0.185 0.000 0.910 151 L HN 0.507 8.624 8.230 -0.007 0.109 0.437 152 L N -1.625 119.632 121.223 0.056 0.000 2.079 152 L HA -0.415 nan 4.340 nan 0.000 0.210 152 L C 2.477 179.371 176.870 0.041 0.000 1.081 152 L CA 3.439 58.320 54.840 0.069 0.000 0.752 152 L CB -0.564 41.499 42.059 0.006 0.000 0.896 152 L HN -0.284 7.961 8.230 0.026 0.000 0.433 153 V N -0.847 119.074 119.914 0.011 0.000 2.453 153 V HA -0.327 nan 4.120 nan 0.000 0.247 153 V C 1.913 178.025 176.094 0.030 0.000 1.048 153 V CA 3.861 66.163 62.300 0.003 0.000 1.049 153 V CB -0.557 31.256 31.823 -0.017 0.000 0.672 153 V HN -0.692 7.415 8.190 -0.000 0.083 0.457 154 L N 0.020 121.262 121.223 0.032 0.000 2.027 154 L HA -0.310 nan 4.340 nan 0.000 0.206 154 L C 1.672 178.595 176.870 0.088 0.000 1.074 154 L CA 3.385 58.254 54.840 0.048 0.000 0.745 154 L CB -0.067 41.997 42.059 0.008 0.000 0.898 154 L HN -0.412 7.636 8.230 0.019 0.194 0.433 155 I N -1.857 118.773 120.570 0.100 0.000 2.099 155 I HA -0.699 nan 4.170 nan 0.000 0.239 155 I C 1.958 178.137 176.117 0.103 0.000 1.066 155 I CA 4.395 65.756 61.300 0.102 0.000 1.324 155 I CB -0.332 37.733 38.000 0.109 0.000 1.037 155 I HN 0.448 8.719 8.210 0.101 0.000 0.401 156 Q N -2.043 117.825 119.800 0.114 0.000 2.181 156 Q HA -0.369 nan 4.340 nan 0.000 0.205 156 Q C 1.928 177.979 176.000 0.085 0.000 0.980 156 Q CA 3.279 59.134 55.803 0.087 0.000 0.862 156 Q CB 0.057 28.817 28.738 0.037 0.000 0.905 156 Q HN -0.402 7.939 8.270 0.118 0.000 0.429 157 T N -7.715 106.900 114.554 0.101 0.000 3.065 157 T HA 0.246 nan 4.350 nan 0.000 0.252 157 T C 1.294 176.144 174.700 0.250 0.000 1.099 157 T CA 2.040 64.234 62.100 0.156 0.000 1.063 157 T CB 0.379 69.315 68.868 0.114 0.000 0.948 157 T HN -0.286 8.009 8.240 0.091 0.000 0.506 158 T N -0.161 114.501 114.554 0.181 0.000 3.205 158 T HA 0.277 nan 4.350 nan 0.000 0.238 158 T C 0.923 175.632 174.700 0.015 0.000 0.974 158 T CA 1.745 63.940 62.100 0.158 0.000 1.246 158 T CB 0.216 69.220 68.868 0.226 0.000 1.007 158 T HN -0.320 8.008 8.240 0.146 0.000 0.414 159 A N 1.744 124.574 122.820 0.017 0.000 1.872 159 A HA -0.090 nan 4.320 nan 0.000 0.214 159 A C 2.111 179.625 177.584 -0.116 0.000 1.187 159 A CA 3.241 55.244 52.037 -0.056 0.000 0.614 159 A CB -0.407 18.571 19.000 -0.036 0.000 0.826 159 A HN 0.243 8.427 8.150 0.057 0.000 0.442 160 E N -1.871 118.307 120.200 -0.037 0.000 2.204 160 E HA -0.284 nan 4.350 nan 0.000 0.194 160 E C 2.186 178.822 176.600 0.059 0.000 0.989 160 E CA 2.659 59.067 56.400 0.014 0.000 0.824 160 E CB -0.465 29.294 29.700 0.098 0.000 0.756 160 E HN -0.406 7.961 8.360 0.011 0.000 0.477 161 A N -0.894 121.944 122.820 0.031 0.000 1.970 161 A HA -0.050 nan 4.320 nan 0.000 0.216 161 A C 1.507 179.043 177.584 -0.080 0.000 1.170 161 A CA 2.271 54.323 52.037 0.025 0.000 0.645 161 A CB -0.960 18.084 19.000 0.073 0.000 0.816 161 A HN -0.223 7.946 8.150 0.033 0.000 0.447 162 A N -1.985 120.741 122.820 -0.156 0.000 1.877 162 A HA -0.320 nan 4.320 nan 0.000 0.216 162 A C 2.353 179.810 177.584 -0.212 0.000 1.186 162 A CA 2.927 54.838 52.037 -0.211 0.000 0.620 162 A CB -0.766 18.099 19.000 -0.226 0.000 0.822 162 A HN -0.085 7.980 8.150 -0.142 0.000 0.443 163 R N -3.374 116.947 120.500 -0.299 0.000 2.090 163 R HA -0.179 nan 4.340 nan 0.000 0.228 163 R C 0.367 176.341 176.300 -0.543 0.000 1.110 163 R CA 3.033 58.794 56.100 -0.564 0.000 0.973 163 R CB 0.788 30.437 30.300 -1.085 0.000 0.869 163 R HN -0.534 7.497 8.270 -0.269 0.078 0.440 164 F N -4.461 115.450 119.950 -0.065 0.000 2.507 164 F HA 0.338 nan 4.527 nan 0.000 0.328 164 F C -0.753 175.067 175.800 0.033 0.000 1.136 164 F CA -1.671 56.343 58.000 0.024 0.000 0.930 164 F CB 1.973 41.015 39.000 0.070 0.000 1.166 164 F HN -0.426 7.928 8.300 0.089 0.000 0.436 165 K N 6.384 126.916 120.400 0.221 0.000 2.152 165 K HA -0.399 nan 4.320 nan 0.000 0.206 165 K C 1.239 177.940 176.600 0.168 0.000 1.048 165 K CA 3.385 59.755 56.287 0.137 0.000 0.933 165 K CB 0.154 32.715 32.500 0.101 0.000 0.721 165 K HN 0.291 8.676 8.250 0.226 0.000 0.447 166 Y N -0.271 120.086 120.300 0.095 0.000 2.097 166 Y HA -0.416 nan 4.550 nan 0.000 0.282 166 Y C 1.545 177.470 175.900 0.041 0.000 1.152 166 Y CA 3.827 61.955 58.100 0.046 0.000 1.136 166 Y CB -0.165 38.297 38.460 0.004 0.000 0.975 166 Y HN -0.620 8.121 8.280 0.366 -0.241 0.498 167 I N -2.400 118.216 120.570 0.077 0.000 2.361 167 I HA -0.571 nan 4.170 nan 0.000 0.251 167 I C 1.655 177.768 176.117 -0.007 0.000 1.133 167 I CA 3.443 64.727 61.300 -0.027 0.000 1.413 167 I CB -0.384 37.678 38.000 0.103 0.000 1.073 167 I HN -0.171 8.203 8.210 0.273 0.000 0.424 168 E N -0.401 119.831 120.200 0.053 0.000 2.204 168 E HA -0.405 nan 4.350 nan 0.000 0.194 168 E C 2.392 179.053 176.600 0.101 0.000 0.989 168 E CA 3.210 59.672 56.400 0.104 0.000 0.824 168 E CB -0.347 29.358 29.700 0.009 0.000 0.756 168 E HN -0.527 7.881 8.360 0.080 0.000 0.477 169 Q N -0.383 119.408 119.800 -0.015 0.000 2.096 169 Q HA -0.235 nan 4.340 nan 0.000 0.197 169 Q C 2.588 178.510 176.000 -0.130 0.000 0.964 169 Q CA 2.856 58.626 55.803 -0.055 0.000 0.838 169 Q CB 0.161 28.859 28.738 -0.066 0.000 0.906 169 Q HN -0.385 7.753 8.270 -0.031 0.113 0.444 170 Q N -0.347 119.294 119.800 -0.266 0.000 2.133 170 Q HA -0.313 nan 4.340 nan 0.000 0.208 170 Q C 2.878 178.789 176.000 -0.148 0.000 0.991 170 Q CA 3.014 58.667 55.803 -0.250 0.000 0.867 170 Q CB -0.405 28.137 28.738 -0.327 0.000 0.911 170 Q HN 0.218 8.257 8.270 -0.386 0.000 0.417 171 I N -3.037 117.468 120.570 -0.107 0.000 2.617 171 I HA -0.245 nan 4.170 nan 0.000 0.256 171 I C 2.662 178.636 176.117 -0.237 0.000 1.167 171 I CA 1.082 62.277 61.300 -0.176 0.000 1.469 171 I CB -1.333 36.549 38.000 -0.198 0.000 1.098 171 I HN -0.349 7.814 8.210 -0.057 0.013 0.436 172 Q N 0.648 120.386 119.800 -0.104 0.000 2.083 172 Q HA -0.246 nan 4.340 nan 0.000 0.198 172 Q C 2.308 178.255 176.000 -0.088 0.000 0.969 172 Q CA 3.444 59.204 55.803 -0.073 0.000 0.838 172 Q CB -0.239 28.525 28.738 0.044 0.000 0.900 172 Q HN -0.526 7.624 8.270 -0.022 0.107 0.436 173 E N -0.763 119.393 120.200 -0.073 0.000 2.333 173 E HA -0.251 nan 4.350 nan 0.000 0.200 173 E C 0.705 177.263 176.600 -0.071 0.000 1.010 173 E CA 2.138 58.502 56.400 -0.059 0.000 0.841 173 E CB -0.071 29.589 29.700 -0.067 0.000 0.757 173 E HN -0.399 7.919 8.360 -0.071 0.000 0.508 174 R N -3.017 117.410 120.500 -0.122 0.000 2.700 174 R HA 0.240 nan 4.340 nan 0.000 0.399 174 R C -0.439 175.740 176.300 -0.201 0.000 1.115 174 R CA -1.202 54.823 56.100 -0.125 0.000 1.058 174 R CB -0.019 30.209 30.300 -0.121 0.000 1.389 174 R HN -0.722 7.247 8.270 -0.151 0.210 0.582 175 A N 0.147 122.792 122.820 -0.292 0.000 2.067 175 A HA -0.189 nan 4.320 nan 0.000 0.219 175 A C -0.467 176.699 177.584 -0.697 0.000 1.158 175 A CA 2.934 54.647 52.037 -0.540 0.000 0.661 175 A CB 0.078 18.655 19.000 -0.704 0.000 0.801 175 A HN -0.572 7.375 8.150 -0.230 0.065 0.452 176 Y N -5.706 114.570 120.300 -0.039 0.000 2.563 176 Y HA 0.100 nan 4.550 nan 0.000 0.250 176 Y C -1.078 174.803 175.900 -0.032 0.000 1.126 176 Y CA -1.537 56.545 58.100 -0.031 0.000 1.231 176 Y CB 0.595 39.042 38.460 -0.021 0.000 1.288 176 Y HN -0.384 7.771 8.280 -0.140 0.041 0.537 177 R N -0.073 120.454 120.500 0.046 0.000 2.536 177 R HA 0.138 nan 4.340 nan 0.000 0.269 177 R C -2.091 174.196 176.300 -0.021 0.000 1.113 177 R CA -0.972 55.141 56.100 0.022 0.000 0.948 177 R CB 2.577 32.896 30.300 0.032 0.000 1.237 177 R HN -0.583 7.568 8.270 -0.017 0.108 0.441 178 D N 3.810 124.194 120.400 -0.026 0.000 2.423 178 D HA 0.337 nan 4.640 nan 0.000 0.255 178 D C -1.224 175.055 176.300 -0.036 0.000 1.174 178 D CA -0.446 53.529 54.000 -0.041 0.000 1.008 178 D CB 0.876 41.652 40.800 -0.039 0.000 1.101 178 D HN 0.043 8.403 8.370 -0.016 0.000 0.516 179 E N -1.963 118.211 120.200 -0.042 0.000 2.431 179 E HA 0.079 nan 4.350 nan 0.000 0.287 179 E C -1.039 175.535 176.600 -0.043 0.000 1.032 179 E CA -0.224 56.154 56.400 -0.038 0.000 0.839 179 E CB 3.556 33.233 29.700 -0.037 0.000 1.218 179 E HN -0.084 8.245 8.360 -0.050 0.000 0.424 180 V N -0.058 119.833 119.914 -0.038 0.000 2.963 180 V HA 0.185 nan 4.120 nan 0.000 0.306 180 V C -1.855 174.213 176.094 -0.043 0.000 1.077 180 V CA -2.151 60.123 62.300 -0.042 0.000 1.124 180 V CB -1.160 30.641 31.823 -0.038 0.000 0.987 180 V HN 0.409 8.580 8.190 -0.032 0.000 0.487 181 P HA 0.126 nan 4.420 nan 0.000 0.271 181 P C -1.333 175.951 177.300 -0.026 0.000 1.218 181 P CA -0.103 62.971 63.100 -0.045 0.000 0.780 181 P CB 0.610 32.274 31.700 -0.059 0.000 0.901 182 S N 0.891 116.592 115.700 0.001 0.000 2.593 182 S HA -0.060 nan 4.470 nan 0.000 0.269 182 S C 1.707 176.316 174.600 0.015 0.000 1.334 182 S CA -0.157 58.058 58.200 0.025 0.000 1.015 182 S CB 0.908 64.158 63.200 0.084 0.000 0.912 182 S HN -0.066 8.247 8.310 0.005 0.000 0.541 183 L N 2.967 124.191 121.223 0.001 0.000 2.051 183 L HA -0.439 nan 4.340 nan 0.000 0.214 183 L C 1.747 178.604 176.870 -0.022 0.000 1.076 183 L CA 3.928 58.759 54.840 -0.016 0.000 0.758 183 L CB -0.976 41.072 42.059 -0.018 0.000 0.890 183 L HN 0.558 8.789 8.230 0.001 0.000 0.433 184 A N -3.587 119.228 122.820 -0.009 0.000 1.917 184 A HA -0.401 nan 4.320 nan 0.000 0.219 184 A C 1.885 179.444 177.584 -0.043 0.000 1.182 184 A CA 3.262 55.259 52.037 -0.066 0.000 0.633 184 A CB -1.117 17.827 19.000 -0.094 0.000 0.819 184 A HN 0.241 8.401 8.150 0.013 -0.003 0.448 185 T N -3.099 111.505 114.554 0.084 0.000 3.014 185 T HA -0.024 nan 4.350 nan 0.000 0.263 185 T C 1.993 176.668 174.700 -0.041 0.000 1.078 185 T CA 2.948 65.082 62.100 0.056 0.000 1.135 185 T CB -0.357 68.571 68.868 0.099 0.000 0.895 185 T HN -0.310 7.856 8.240 0.104 0.136 0.480 186 I N 2.040 122.582 120.570 -0.046 0.000 2.286 186 I HA -0.338 nan 4.170 nan 0.000 0.248 186 I C 1.694 177.780 176.117 -0.051 0.000 1.115 186 I CA 2.413 63.672 61.300 -0.069 0.000 1.392 186 I CB -1.813 36.144 38.000 -0.071 0.000 1.065 186 I HN 0.244 8.437 8.210 -0.029 0.000 0.418 187 S N 0.321 115.985 115.700 -0.061 0.000 2.371 187 S HA -0.209 nan 4.470 nan 0.000 0.224 187 S C 2.568 177.118 174.600 -0.083 0.000 1.029 187 S CA 3.297 61.462 58.200 -0.057 0.000 0.978 187 S CB -0.190 62.967 63.200 -0.071 0.000 0.833 187 S HN 0.052 8.311 8.310 -0.062 0.013 0.466 188 L N 1.818 122.918 121.223 -0.205 0.000 2.017 188 L HA -0.346 nan 4.340 nan 0.000 0.208 188 L C 1.761 178.488 176.870 -0.238 0.000 1.073 188 L CA 2.858 57.422 54.840 -0.461 0.000 0.745 188 L CB -0.301 41.238 42.059 -0.866 0.000 0.894 188 L HN -0.111 7.995 8.230 -0.207 0.000 0.432 189 E N -1.866 118.292 120.200 -0.069 0.000 2.097 189 E HA -0.422 nan 4.350 nan 0.000 0.196 189 E C 2.987 179.738 176.600 0.251 0.000 1.000 189 E CA 3.060 59.560 56.400 0.166 0.000 0.804 189 E CB -0.362 29.411 29.700 0.122 0.000 0.740 189 E HN -0.050 8.239 8.360 -0.118 0.000 0.454 190 N N -1.971 116.828 118.700 0.164 0.000 2.300 190 N HA -0.066 nan 4.740 nan 0.000 0.179 190 N C 1.786 177.422 175.510 0.209 0.000 1.016 190 N CA 2.280 55.437 53.050 0.179 0.000 0.876 190 N CB 0.045 38.596 38.487 0.106 0.000 0.979 190 N HN -0.362 8.055 8.380 0.083 0.013 0.432 191 S N 0.961 116.787 115.700 0.210 0.000 2.593 191 S HA 0.044 nan 4.470 nan 0.000 0.217 191 S C 0.839 175.649 174.600 0.350 0.000 0.966 191 S CA 1.393 59.723 58.200 0.217 0.000 0.914 191 S CB -0.366 62.919 63.200 0.142 0.000 0.776 191 S HN -0.559 7.757 8.310 0.169 0.095 0.523 192 W N 3.666 125.136 121.300 0.283 0.000 2.325 192 W HA -0.361 nan 4.660 nan 0.000 0.299 192 W C 0.684 177.266 176.519 0.104 0.000 1.215 192 W CA 4.902 62.404 57.345 0.261 0.000 1.244 192 W CB -0.428 29.162 29.460 0.217 0.000 1.140 192 W HN -0.500 8.003 8.180 0.623 0.051 0.523 193 S N -2.444 113.364 115.700 0.181 0.000 2.357 193 S HA -0.261 nan 4.470 nan 0.000 0.221 193 S C 2.430 176.968 174.600 -0.103 0.000 1.031 193 S CA 4.306 62.466 58.200 -0.067 0.000 0.982 193 S CB -0.844 62.388 63.200 0.053 0.000 0.853 193 S HN -0.292 8.204 8.310 0.342 0.020 0.458 194 G N 1.485 110.274 108.800 -0.020 0.000 2.459 194 G HA2 -0.351 nan 3.960 nan 0.000 0.217 194 G HA3 -0.351 nan 3.960 nan 0.000 0.217 194 G C 1.133 175.947 174.900 -0.144 0.000 1.183 194 G CA 1.944 47.004 45.100 -0.067 0.000 0.776 194 G HN -0.056 8.266 8.290 0.053 0.000 0.552 195 L N 0.137 121.317 121.223 -0.072 0.000 1.990 195 L HA -0.466 nan 4.340 nan 0.000 0.213 195 L C 2.095 178.851 176.870 -0.190 0.000 1.072 195 L CA 3.299 58.081 54.840 -0.096 0.000 0.755 195 L CB -0.065 42.067 42.059 0.122 0.000 0.889 195 L HN 0.685 8.826 8.230 0.033 0.109 0.432 196 S N -1.911 113.644 115.700 -0.242 0.000 2.374 196 S HA -0.414 nan 4.470 nan 0.000 0.227 196 S C 1.948 176.399 174.600 -0.249 0.000 1.037 196 S CA 3.955 61.961 58.200 -0.324 0.000 1.024 196 S CB -0.359 62.478 63.200 -0.605 0.000 0.861 196 S HN -0.523 7.638 8.310 -0.248 0.000 0.456 197 K N 0.631 120.884 120.400 -0.245 0.000 2.025 197 K HA -0.327 nan 4.320 nan 0.000 0.207 197 K C 2.100 178.572 176.600 -0.212 0.000 1.049 197 K CA 3.077 59.244 56.287 -0.200 0.000 0.933 197 K CB -0.124 32.272 32.500 -0.174 0.000 0.714 197 K HN -0.497 7.593 8.250 -0.250 0.010 0.438 198 Q N -1.646 117.941 119.800 -0.355 0.000 2.119 198 Q HA -0.254 nan 4.340 nan 0.000 0.201 198 Q C 2.920 178.717 176.000 -0.337 0.000 0.972 198 Q CA 2.505 57.980 55.803 -0.546 0.000 0.847 198 Q CB -0.179 27.790 28.738 -1.281 0.000 0.903 198 Q HN -0.523 7.519 8.270 -0.380 0.000 0.433 199 I N -1.511 118.941 120.570 -0.196 0.000 2.335 199 I HA -0.485 nan 4.170 nan 0.000 0.251 199 I C 2.013 178.253 176.117 0.204 0.000 1.129 199 I CA 3.576 64.970 61.300 0.157 0.000 1.402 199 I CB -0.353 37.733 38.000 0.142 0.000 1.069 199 I HN -0.017 8.011 8.210 -0.302 0.000 0.424 200 Q N -1.369 118.459 119.800 0.046 0.000 2.163 200 Q HA -0.188 nan 4.340 nan 0.000 0.198 200 Q C 2.764 178.784 176.000 0.033 0.000 0.954 200 Q CA 2.517 58.336 55.803 0.026 0.000 0.851 200 Q CB 0.086 28.799 28.738 -0.042 0.000 0.928 200 Q HN -0.760 7.370 8.270 -0.041 0.116 0.459 201 L N -1.170 120.061 121.223 0.013 0.000 2.549 201 L HA -0.190 nan 4.340 nan 0.000 0.229 201 L C 0.734 177.658 176.870 0.091 0.000 1.158 201 L CA 1.237 56.091 54.840 0.022 0.000 0.842 201 L CB -0.725 41.323 42.059 -0.018 0.000 0.952 201 L HN 0.268 8.480 8.230 -0.031 0.000 0.452 202 A N -2.167 120.763 122.820 0.184 0.000 2.095 202 A HA 0.001 nan 4.320 nan 0.000 0.212 202 A C -0.128 177.620 177.584 0.274 0.000 1.162 202 A CA 0.804 53.006 52.037 0.275 0.000 0.753 202 A CB 0.134 19.373 19.000 0.399 0.000 0.840 202 A HN -0.400 7.709 8.150 0.199 0.159 0.468 203 Q N 0.197 120.101 119.800 0.175 0.000 2.242 203 Q HA -0.266 nan 4.340 nan 0.000 0.284 203 Q C 0.740 176.752 176.000 0.020 0.000 1.130 203 Q CA 1.127 56.924 55.803 -0.009 0.000 0.940 203 Q CB -0.589 28.073 28.738 -0.127 0.000 1.146 203 Q HN -0.748 7.637 8.270 0.191 0.000 0.388 204 G N 4.613 113.430 108.800 0.028 0.000 2.136 204 G HA2 -0.364 nan 3.960 nan 0.000 0.242 204 G HA3 -0.364 nan 3.960 nan 0.000 0.242 204 G C -0.797 174.131 174.900 0.047 0.000 0.989 204 G CA 0.061 45.178 45.100 0.027 0.000 0.682 204 G HN 0.652 8.954 8.290 0.020 0.000 0.522 205 N N -0.091 118.656 118.700 0.080 0.000 2.240 205 N HA 0.114 nan 4.740 nan 0.000 0.240 205 N C -0.864 174.698 175.510 0.086 0.000 1.277 205 N CA -0.492 52.605 53.050 0.077 0.000 0.873 205 N CB 0.926 39.464 38.487 0.085 0.000 1.222 205 N HN 0.230 8.491 8.380 0.109 0.185 0.507 206 N N -2.148 116.613 118.700 0.102 0.000 2.862 206 N HA -0.217 nan 4.740 nan 0.000 0.248 206 N C -0.089 175.482 175.510 0.103 0.000 1.116 206 N CA 0.859 53.964 53.050 0.092 0.000 0.727 206 N CB -1.883 36.634 38.487 0.049 0.000 1.083 206 N HN -0.094 8.352 8.380 0.109 0.000 0.555 207 G N -5.202 103.713 108.800 0.191 0.000 2.155 207 G HA2 -0.541 nan 3.960 nan 0.000 0.257 207 G HA3 -0.541 nan 3.960 nan 0.000 0.257 207 G C -1.323 173.562 174.900 -0.025 0.000 0.983 207 G CA 0.830 45.966 45.100 0.060 0.000 0.676 207 G HN -0.159 8.305 8.290 0.289 0.000 0.528 208 I N -0.475 120.126 120.570 0.053 0.000 2.385 208 I HA 0.186 nan 4.170 nan 0.000 0.294 208 I C -0.880 175.362 176.117 0.208 0.000 0.988 208 I CA -0.396 60.924 61.300 0.033 0.000 1.265 208 I CB 0.985 39.001 38.000 0.027 0.000 1.388 208 I HN -0.983 7.124 8.210 0.097 0.162 0.480 209 F N 6.783 126.730 119.950 -0.005 0.000 2.412 209 F HA 0.052 nan 4.527 nan 0.000 0.348 209 F C 0.423 176.224 175.800 0.003 0.000 1.102 209 F CA -0.821 57.179 58.000 -0.000 0.000 1.196 209 F CB 0.221 39.217 39.000 -0.007 0.000 1.144 209 F HN 0.065 8.414 8.300 0.081 0.000 0.541 210 R N 2.592 123.190 120.500 0.162 0.000 2.081 210 R HA -0.117 nan 4.340 nan 0.000 0.235 210 R C 0.113 176.458 176.300 0.074 0.000 1.131 210 R CA 1.346 57.496 56.100 0.082 0.000 0.960 210 R CB -0.129 30.192 30.300 0.033 0.000 0.856 210 R HN 0.420 8.856 8.270 0.125 -0.092 0.436 211 T N 0.372 114.965 114.554 0.065 0.000 2.861 211 T HA 0.422 nan 4.350 nan 0.000 0.287 211 T C -2.724 172.050 174.700 0.123 0.000 1.003 211 T CA -2.621 59.517 62.100 0.063 0.000 0.977 211 T CB 1.354 70.229 68.868 0.013 0.000 0.996 211 T HN -0.401 8.198 8.240 0.036 -0.338 0.448 212 P HA 0.115 nan 4.420 nan 0.000 0.282 212 P C -1.350 176.046 177.300 0.160 0.000 1.262 212 P CA -0.974 62.262 63.100 0.226 0.000 0.773 212 P CB 0.528 32.304 31.700 0.127 0.000 0.879 213 I N 5.749 126.452 120.570 0.221 0.000 2.322 213 I HA -0.044 nan 4.170 nan 0.000 0.292 213 I C -0.802 175.378 176.117 0.105 0.000 1.060 213 I CA -0.864 60.509 61.300 0.121 0.000 1.309 213 I CB -0.231 37.841 38.000 0.119 0.000 1.415 213 I HN 0.461 8.928 8.210 0.429 0.000 0.492 214 V N 7.984 127.935 119.914 0.062 0.000 2.432 214 V HA 0.369 nan 4.120 nan 0.000 0.271 214 V C -1.601 174.508 176.094 0.024 0.000 1.046 214 V CA -1.430 60.893 62.300 0.038 0.000 0.945 214 V CB 0.056 31.894 31.823 0.026 0.000 0.992 214 V HN 0.231 8.452 8.190 0.052 0.000 0.471 215 L N 8.438 129.667 121.223 0.009 0.000 2.331 215 L HA 0.422 nan 4.340 nan 0.000 0.275 215 L C 0.048 176.899 176.870 -0.031 0.000 1.022 215 L CA -1.201 53.628 54.840 -0.017 0.000 0.812 215 L CB 2.338 44.374 42.059 -0.039 0.000 1.257 215 L HN 0.003 8.138 8.230 0.010 0.101 0.435 216 V N 2.824 122.714 119.914 -0.040 0.000 2.407 216 V HA -0.376 nan 4.120 nan 0.000 0.245 216 V C 0.958 177.014 176.094 -0.063 0.000 1.041 216 V CA 3.539 65.814 62.300 -0.041 0.000 1.040 216 V CB -0.081 31.721 31.823 -0.035 0.000 0.671 216 V HN 0.106 8.271 8.190 -0.042 0.000 0.455 217 D N -3.148 117.195 120.400 -0.095 0.000 3.491 217 D HA -0.431 nan 4.640 nan 0.000 0.183 217 D C 0.206 176.429 176.300 -0.128 0.000 1.374 217 D CA 2.724 56.631 54.000 -0.156 0.000 0.879 217 D CB 0.451 41.131 40.800 -0.200 0.000 0.542 217 D HN -0.613 7.703 8.370 -0.091 0.000 0.557 218 N N 0.757 119.361 118.700 -0.161 0.000 3.324 218 N HA 0.065 nan 4.740 nan 0.000 0.302 218 N C -1.235 174.231 175.510 -0.073 0.000 1.360 218 N CA 0.338 53.325 53.050 -0.105 0.000 1.190 218 N CB -0.121 38.295 38.487 -0.118 0.000 1.462 218 N HN 0.108 8.354 8.380 -0.224 0.000 0.532 219 K N 0.987 121.352 120.400 -0.058 0.000 2.972 219 K HA 0.312 nan 4.320 nan 0.000 0.209 219 K C 0.276 176.858 176.600 -0.030 0.000 1.128 219 K CA -1.651 54.613 56.287 -0.038 0.000 1.024 219 K CB 0.215 32.694 32.500 -0.036 0.000 0.754 219 K HN -0.464 7.663 8.250 -0.063 0.085 0.454 220 G N 0.445 109.228 108.800 -0.029 0.000 2.934 220 G HA2 -0.524 nan 3.960 nan 0.000 0.231 220 G HA3 -0.524 nan 3.960 nan 0.000 0.231 220 G C -0.419 174.469 174.900 -0.021 0.000 1.235 220 G CA 1.622 46.710 45.100 -0.020 0.000 0.812 220 G HN 0.011 8.208 8.290 -0.036 0.072 0.521 221 N N -0.705 117.982 118.700 -0.021 0.000 2.598 221 N HA 0.133 nan 4.740 nan 0.000 0.263 221 N C -2.330 173.168 175.510 -0.020 0.000 1.254 221 N CA -0.474 52.563 53.050 -0.020 0.000 0.863 221 N CB 1.735 40.213 38.487 -0.014 0.000 1.586 221 N HN -0.040 8.238 8.380 -0.021 0.089 0.491 222 R N -2.117 118.372 120.500 -0.018 0.000 3.144 222 R HA -0.347 nan 4.340 nan 0.000 0.255 222 R C -1.288 175.003 176.300 -0.015 0.000 0.949 222 R CA 0.547 56.639 56.100 -0.013 0.000 0.649 222 R CB -2.238 28.057 30.300 -0.009 0.000 1.229 222 R HN 0.252 8.510 8.270 -0.020 0.000 0.440 223 V N -0.575 119.327 119.914 -0.020 0.000 2.997 223 V HA 0.285 nan 4.120 nan 0.000 0.311 223 V C -0.645 175.446 176.094 -0.005 0.000 1.066 223 V CA -1.189 61.099 62.300 -0.020 0.000 1.039 223 V CB 1.654 33.457 31.823 -0.034 0.000 1.081 223 V HN 0.652 8.707 8.190 -0.022 0.122 0.467 224 Q N 0.665 120.464 119.800 -0.002 0.000 2.275 224 Q HA 0.413 nan 4.340 nan 0.000 0.266 224 Q C -1.455 174.554 176.000 0.016 0.000 1.002 224 Q CA -1.126 54.688 55.803 0.018 0.000 0.761 224 Q CB 2.808 31.554 28.738 0.014 0.000 1.255 224 Q HN 0.208 8.471 8.270 -0.013 0.000 0.446 225 I N 7.267 127.876 120.570 0.065 0.000 2.325 225 I HA 0.165 nan 4.170 nan 0.000 0.291 225 I C -0.432 175.693 176.117 0.014 0.000 1.019 225 I CA -1.734 59.593 61.300 0.044 0.000 1.302 225 I CB -0.840 37.273 38.000 0.188 0.000 1.401 225 I HN 1.141 9.289 8.210 0.103 0.124 0.485 226 T N 1.483 115.862 114.554 -0.293 0.000 2.975 226 T HA 0.229 nan 4.350 nan 0.000 0.261 226 T C -0.957 173.346 174.700 -0.662 0.000 0.984 226 T CA -0.111 61.815 62.100 -0.290 0.000 0.911 226 T CB 1.374 70.170 68.868 -0.120 0.000 1.127 226 T HN 0.587 8.653 8.240 -0.289 0.000 0.514 227 N N -2.066 116.073 118.700 -0.934 0.000 3.020 227 N HA 0.238 nan 4.740 nan 0.000 0.248 227 N C -0.205 174.854 175.510 -0.752 0.000 1.480 227 N CA -0.730 51.843 53.050 -0.794 0.000 0.874 227 N CB 1.562 39.831 38.487 -0.362 0.000 1.433 227 N HN -0.788 7.074 8.380 -0.865 0.000 0.530 228 V N -9.047 110.558 119.914 -0.516 0.000 3.646 228 V HA 0.391 nan 4.120 nan 0.000 0.277 228 V C 0.338 176.246 176.094 -0.311 0.000 1.274 228 V CA 0.844 62.883 62.300 -0.434 0.000 1.164 228 V CB -1.654 29.762 31.823 -0.677 0.000 0.926 228 V HN 0.452 8.385 8.190 -0.428 0.000 0.442 229 T N -3.892 110.508 114.554 -0.257 0.000 3.035 229 T HA -0.032 nan 4.350 nan 0.000 0.259 229 T C 0.952 175.575 174.700 -0.130 0.000 1.078 229 T CA 0.480 62.482 62.100 -0.164 0.000 1.132 229 T CB -0.050 68.740 68.868 -0.130 0.000 0.900 229 T HN 0.337 8.745 8.240 -0.286 -0.339 0.480 230 S N 3.304 118.910 115.700 -0.157 0.000 2.558 230 S HA -0.247 nan 4.470 nan 0.000 0.297 230 S C 1.435 175.998 174.600 -0.063 0.000 1.283 230 S CA 0.528 58.662 58.200 -0.110 0.000 1.044 230 S CB 0.696 63.819 63.200 -0.128 0.000 0.789 230 S HN -0.598 7.581 8.310 -0.218 0.000 0.500 231 K N 4.588 124.965 120.400 -0.040 0.000 2.211 231 K HA -0.170 nan 4.320 nan 0.000 0.203 231 K C 1.266 177.874 176.600 0.013 0.000 1.050 231 K CA 2.459 58.737 56.287 -0.014 0.000 0.945 231 K CB -0.617 31.874 32.500 -0.015 0.000 0.732 231 K HN 0.308 8.530 8.250 -0.047 0.000 0.451 232 V N -0.538 119.387 119.914 0.017 0.000 2.626 232 V HA -0.187 nan 4.120 nan 0.000 0.252 232 V C 0.646 176.809 176.094 0.115 0.000 1.067 232 V CA 2.956 65.298 62.300 0.070 0.000 1.081 232 V CB -0.533 31.331 31.823 0.069 0.000 0.686 232 V HN -0.366 7.790 8.190 -0.005 0.032 0.468 233 V N -0.001 119.955 119.914 0.070 0.000 2.374 233 V HA -0.204 nan 4.120 nan 0.000 0.241 233 V C 2.001 178.115 176.094 0.032 0.000 1.034 233 V CA 3.650 65.987 62.300 0.062 0.000 1.037 233 V CB -0.500 31.328 31.823 0.009 0.000 0.682 233 V HN -0.237 7.838 8.190 0.028 0.131 0.463 234 T N -2.750 111.805 114.554 0.001 0.000 2.867 234 T HA -0.136 nan 4.350 nan 0.000 0.268 234 T C 1.332 176.046 174.700 0.023 0.000 1.057 234 T CA 2.797 64.897 62.100 0.001 0.000 1.136 234 T CB 0.059 68.918 68.868 -0.015 0.000 0.874 234 T HN 0.452 8.570 8.240 -0.018 0.111 0.466 235 S N -2.238 113.485 115.700 0.038 0.000 2.684 235 S HA 0.194 nan 4.470 nan 0.000 0.268 235 S C 0.304 174.953 174.600 0.081 0.000 1.075 235 S CA 0.365 58.594 58.200 0.049 0.000 1.184 235 S CB 1.313 64.536 63.200 0.039 0.000 1.129 235 S HN 0.059 8.252 8.310 0.040 0.141 0.630 236 N N 2.711 121.478 118.700 0.112 0.000 2.530 236 N HA 0.069 nan 4.740 nan 0.000 0.216 236 N C -0.629 175.028 175.510 0.245 0.000 1.031 236 N CA 0.519 53.681 53.050 0.186 0.000 1.063 236 N CB 1.450 40.050 38.487 0.190 0.000 1.346 236 N HN -0.843 7.598 8.380 0.102 0.000 0.515 237 I N 1.050 121.788 120.570 0.279 0.000 2.775 237 I HA -0.322 nan 4.170 nan 0.000 0.290 237 I C -0.113 176.029 176.117 0.041 0.000 1.203 237 I CA 1.952 63.349 61.300 0.161 0.000 1.433 237 I CB 0.521 38.635 38.000 0.189 0.000 1.354 237 I HN 0.082 8.448 8.210 0.259 0.000 0.579 238 Q N 7.314 127.085 119.800 -0.048 0.000 2.245 238 Q HA 0.177 nan 4.340 nan 0.000 0.250 238 Q C -1.113 174.842 176.000 -0.076 0.000 0.830 238 Q CA 0.167 55.934 55.803 -0.060 0.000 0.950 238 Q CB 2.284 30.972 28.738 -0.083 0.000 1.124 238 Q HN 0.302 8.481 8.270 -0.152 0.000 0.502 239 L N -1.445 119.769 121.223 -0.016 0.000 2.493 239 L HA 0.471 nan 4.340 nan 0.000 0.265 239 L C -2.126 174.866 176.870 0.203 0.000 0.954 239 L CA -0.061 54.814 54.840 0.058 0.000 0.844 239 L CB 4.068 46.180 42.059 0.088 0.000 1.302 239 L HN -0.572 7.659 8.230 0.003 0.000 0.405 240 L N 1.827 123.073 121.223 0.038 0.000 2.317 240 L HA 0.596 nan 4.340 nan 0.000 0.281 240 L C -1.702 175.010 176.870 -0.264 0.000 1.024 240 L CA -1.435 53.322 54.840 -0.139 0.000 0.810 240 L CB 2.418 44.407 42.059 -0.118 0.000 1.240 240 L HN 0.607 8.831 8.230 -0.010 0.000 0.427 241 L N 3.389 124.188 121.223 -0.708 0.000 2.290 241 L HA 0.067 nan 4.340 nan 0.000 0.284 241 L C -1.779 174.866 176.870 -0.375 0.000 1.078 241 L CA -0.809 53.628 54.840 -0.672 0.000 0.815 241 L CB 0.998 42.344 42.059 -1.189 0.000 1.162 241 L HN 0.231 7.862 8.230 -0.999 0.000 0.435 242 N N 5.386 123.949 118.700 -0.228 0.000 2.454 242 N HA -0.041 nan 4.740 nan 0.000 0.254 242 N C 1.673 177.090 175.510 -0.155 0.000 1.228 242 N CA 1.045 54.003 53.050 -0.153 0.000 0.900 242 N CB 1.927 40.353 38.487 -0.102 0.000 1.089 242 N HN 0.180 8.441 8.380 -0.199 0.000 0.449 243 T N 3.245 117.723 114.554 -0.126 0.000 3.035 243 T HA -0.079 nan 4.350 nan 0.000 0.268 243 T C 1.945 176.590 174.700 -0.092 0.000 1.109 243 T CA 2.743 64.774 62.100 -0.115 0.000 1.119 243 T CB -0.344 68.467 68.868 -0.094 0.000 0.900 243 T HN 0.239 8.575 8.240 -0.111 -0.163 0.503 244 R N 1.152 121.603 120.500 -0.082 0.000 2.193 244 R HA -0.145 nan 4.340 nan 0.000 0.229 244 R C 0.668 176.925 176.300 -0.072 0.000 1.110 244 R CA 1.611 57.670 56.100 -0.068 0.000 0.988 244 R CB -1.038 29.226 30.300 -0.061 0.000 0.871 244 R HN 0.315 8.511 8.270 -0.083 0.024 0.458 245 N N -2.737 115.906 118.700 -0.095 0.000 2.230 245 N HA 0.083 nan 4.740 nan 0.000 0.202 245 N C -0.750 174.701 175.510 -0.098 0.000 1.119 245 N CA 0.476 53.467 53.050 -0.099 0.000 0.851 245 N CB 0.935 39.344 38.487 -0.130 0.000 0.990 245 N HN -0.115 8.023 8.380 -0.112 0.174 0.497 246 I N 0.000 120.512 120.570 -0.096 0.000 2.984 246 I HA 0.000 nan 4.170 nan 0.000 0.288 246 I CA 0.000 61.249 61.300 -0.085 0.000 1.566 246 I CB 0.000 37.931 38.000 -0.115 0.000 1.214 246 I HN 0.000 8.016 8.210 -0.088 0.142 0.494