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 2eg9_1_B DATA FIRST_RESID 50 DATA SEQUENCE LLVWTGEPTT KHFSDIFLGR cLIYTQILRP EMRDQNcQEI LSTFKGAFVS DATA SEQUENCE KNPcDITRED YAPLVKLVTQ TIPcDKTLFW XXXXXXXXXX XXXXXXXFTL DATA SEQUENCE EDTLLGYIAD DLRWcGDPST SDMNYVScPH WSENcPNNPI TMFWKVISQK DATA SEQUENCE FAEDAcGVVQ VMLDGSLREP FYKDSTFGSV EVFSLDPNKV HKLQAWVMHX DATA SEQUENCE XXXXXSNAcS SSSLNELKMI VQKRNMIFAc VDNY 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 50 L HA 0.000 nan 4.340 nan 0.000 0.249 50 L C 0.000 176.863 176.870 -0.012 0.000 1.165 50 L CA 0.000 54.861 54.840 0.036 0.000 0.813 50 L CB 0.000 42.093 42.059 0.056 0.000 0.961 51 L N 2.229 123.444 121.223 -0.013 0.000 2.325 51 L HA 0.591 4.932 4.340 0.001 0.000 0.279 51 L C -0.196 176.431 176.870 -0.404 0.000 1.054 51 L CA -1.008 53.697 54.840 -0.225 0.000 0.804 51 L CB 1.739 43.639 42.059 -0.266 0.000 1.200 51 L HN 0.217 nan 8.230 nan 0.000 0.436 52 V N 1.324 120.940 119.914 -0.496 0.000 2.607 52 V HA 0.268 4.389 4.120 0.001 0.000 0.289 52 V C -0.498 175.180 176.094 -0.694 0.000 1.053 52 V CA -0.180 61.883 62.300 -0.396 0.000 0.996 52 V CB 1.064 32.760 31.823 -0.212 0.000 0.995 52 V HN 0.626 nan 8.190 nan 0.000 0.476 53 W N 0.942 122.239 121.300 -0.006 0.000 3.017 53 W HA 0.512 5.173 4.660 0.001 0.000 0.341 53 W C 1.252 177.771 176.519 0.000 0.000 1.180 53 W CA -0.252 57.089 57.345 -0.007 0.000 1.097 53 W CB 1.366 30.820 29.460 -0.011 0.000 1.468 53 W HN 0.574 nan 8.180 nan 0.000 0.584 54 T N -2.248 112.477 114.554 0.286 0.000 3.044 54 T HA 0.240 4.591 4.350 0.001 0.000 0.255 54 T C 0.878 175.661 174.700 0.139 0.000 1.073 54 T CA 0.500 62.691 62.100 0.152 0.000 1.125 54 T CB -0.448 68.484 68.868 0.106 0.000 0.908 54 T HN 0.495 nan 8.240 nan 0.000 0.480 55 G N 1.065 109.972 108.800 0.179 0.000 2.572 55 G HA2 0.430 4.391 3.960 0.001 0.000 0.261 55 G HA3 0.430 4.391 3.960 0.001 0.000 0.261 55 G C -0.563 174.409 174.900 0.120 0.000 1.197 55 G CA -0.783 44.406 45.100 0.149 0.000 0.870 55 G HN 0.529 nan 8.290 nan 0.000 0.548 56 E N 1.161 121.425 120.200 0.107 0.000 2.437 56 E HA 0.075 4.425 4.350 0.001 0.000 0.263 56 E C -1.953 174.689 176.600 0.070 0.000 1.030 56 E CA -0.844 55.610 56.400 0.091 0.000 0.934 56 E CB 0.355 30.113 29.700 0.096 0.000 0.943 56 E HN 0.234 nan 8.360 nan 0.000 0.444 57 P HA -0.020 nan 4.420 nan 0.000 0.275 57 P C -0.593 176.734 177.300 0.045 0.000 1.270 57 P CA -0.226 62.916 63.100 0.069 0.000 0.791 57 P CB 0.364 32.134 31.700 0.116 0.000 1.089 58 T N 1.306 115.844 114.554 -0.027 0.000 2.784 58 T HA 0.070 4.420 4.350 0.001 0.000 0.291 58 T C -0.028 174.782 174.700 0.184 0.000 0.942 58 T CA 0.219 62.278 62.100 -0.070 0.000 1.161 58 T CB -1.045 67.558 68.868 -0.441 0.000 0.885 58 T HN 0.321 nan 8.240 nan 0.000 0.534 59 T N 5.933 120.655 114.554 0.279 0.000 2.517 59 T HA -0.098 4.253 4.350 0.001 0.000 0.229 59 T C 0.757 175.702 174.700 0.409 0.000 1.039 59 T CA 0.561 62.874 62.100 0.356 0.000 1.186 59 T CB -0.127 69.001 68.868 0.434 0.000 1.016 59 T HN 0.451 nan 8.240 nan 0.000 0.475 60 K N 3.394 123.947 120.400 0.255 0.000 2.489 60 K HA -0.015 4.306 4.320 0.001 0.000 0.278 60 K C 0.705 177.327 176.600 0.037 0.000 1.000 60 K CA -0.260 56.039 56.287 0.020 0.000 1.012 60 K CB 0.148 32.576 32.500 -0.120 0.000 0.903 60 K HN 0.732 nan 8.250 nan 0.000 0.485 61 H N 0.891 120.043 119.070 0.136 0.000 2.839 61 H HA -0.204 4.353 4.556 0.002 0.000 0.298 61 H C 0.720 176.151 175.328 0.170 0.000 1.224 61 H CA 0.702 56.814 56.048 0.107 0.000 1.144 61 H CB -2.038 27.755 29.762 0.051 0.000 1.372 61 H HN 0.726 nan 8.280 nan 0.000 0.408 62 F N 1.713 121.805 119.950 0.236 0.000 2.065 62 F HA -0.246 4.282 4.527 0.001 0.000 0.298 62 F C 2.259 178.156 175.800 0.162 0.000 1.112 62 F CA 2.199 60.331 58.000 0.219 0.000 1.212 62 F CB -0.093 39.069 39.000 0.269 0.000 0.975 62 F HN 0.171 nan 8.300 nan 0.000 0.476 63 S N 0.198 116.046 115.700 0.246 0.000 2.356 63 S HA -0.215 4.256 4.470 0.001 0.000 0.223 63 S C 1.651 176.268 174.600 0.028 0.000 1.032 63 S CA 1.388 59.648 58.200 0.099 0.000 1.005 63 S CB -0.546 62.745 63.200 0.152 0.000 0.867 63 S HN 0.459 nan 8.310 nan 0.000 0.449 64 D N 1.434 121.873 120.400 0.065 0.000 2.116 64 D HA -0.105 4.536 4.640 0.001 0.000 0.193 64 D C 1.856 178.143 176.300 -0.023 0.000 0.998 64 D CA 1.090 55.112 54.000 0.036 0.000 0.836 64 D CB -0.377 40.459 40.800 0.060 0.000 0.951 64 D HN 0.379 nan 8.370 nan 0.000 0.449 65 I N -0.175 120.356 120.570 -0.065 0.000 2.252 65 I HA -0.219 3.951 4.170 0.001 0.000 0.245 65 I C 2.360 178.328 176.117 -0.249 0.000 1.102 65 I CA 0.640 61.848 61.300 -0.153 0.000 1.385 65 I CB -0.276 37.620 38.000 -0.173 0.000 1.064 65 I HN -0.083 nan 8.210 nan 0.000 0.414 66 F N 1.606 121.238 119.950 -0.529 0.000 2.084 66 F HA -0.160 4.367 4.527 0.001 0.000 0.296 66 F C 2.284 177.882 175.800 -0.338 0.000 1.111 66 F CA 1.552 59.200 58.000 -0.587 0.000 1.224 66 F CB -0.005 38.507 39.000 -0.814 0.000 0.991 66 F HN -0.150 nan 8.300 nan 0.000 0.471 67 L N -0.155 121.166 121.223 0.163 0.000 2.275 67 L HA -0.094 4.246 4.340 0.001 0.000 0.215 67 L C 2.647 179.526 176.870 0.014 0.000 1.119 67 L CA 0.895 55.809 54.840 0.123 0.000 0.790 67 L CB -1.400 40.712 42.059 0.089 0.000 0.919 67 L HN 0.349 nan 8.230 nan 0.000 0.443 68 G N 0.186 108.964 108.800 -0.038 0.000 2.434 68 G HA2 -0.202 3.759 3.960 0.001 0.000 0.214 68 G HA3 -0.202 3.759 3.960 0.001 0.000 0.214 68 G C 1.721 176.590 174.900 -0.052 0.000 1.202 68 G CA 0.333 45.408 45.100 -0.041 0.000 0.788 68 G HN 0.240 nan 8.290 nan 0.000 0.539 69 R N -0.567 119.831 120.500 -0.170 0.000 2.070 69 R HA -0.089 4.252 4.340 0.001 0.000 0.233 69 R C 2.663 178.948 176.300 -0.025 0.000 1.137 69 R CA 1.274 57.257 56.100 -0.195 0.000 0.945 69 R CB -1.169 28.699 30.300 -0.720 0.000 0.845 69 R HN 0.426 nan 8.270 nan 0.000 0.430 70 c N 1.279 119.765 118.600 -0.190 0.000 2.376 70 c HA -0.156 4.414 4.570 0.001 0.000 0.275 70 c C 2.558 176.699 174.090 0.085 0.000 1.200 70 c CA 1.058 57.336 56.329 -0.085 0.000 1.756 70 c CB -1.056 41.386 42.510 -0.114 0.000 2.050 70 c HN 0.441 nan 8.230 nan 0.000 0.460 71 L N 1.025 122.288 121.223 0.066 0.000 1.994 71 L HA -0.115 4.226 4.340 0.001 0.000 0.208 71 L C 2.557 179.485 176.870 0.095 0.000 1.071 71 L CA 2.291 57.178 54.840 0.078 0.000 0.745 71 L CB -0.754 41.338 42.059 0.054 0.000 0.892 71 L HN 0.592 nan 8.230 nan 0.000 0.431 72 I N -3.068 117.569 120.570 0.110 0.000 2.361 72 I HA -0.337 3.833 4.170 0.001 0.000 0.251 72 I C 2.575 178.754 176.117 0.104 0.000 1.133 72 I CA 1.552 62.912 61.300 0.099 0.000 1.413 72 I CB -0.665 37.402 38.000 0.113 0.000 1.073 72 I HN 0.124 nan 8.210 nan 0.000 0.424 73 Y N 2.757 123.109 120.300 0.087 0.000 2.403 73 Y HA -0.196 4.355 4.550 0.001 0.000 0.291 73 Y C 2.432 178.341 175.900 0.016 0.000 1.143 73 Y CA 1.987 60.112 58.100 0.041 0.000 1.257 73 Y CB -0.135 38.417 38.460 0.153 0.000 0.984 73 Y HN 0.463 nan 8.280 nan 0.000 0.550 74 T N -3.932 110.689 114.554 0.110 0.000 3.054 74 T HA 0.146 4.497 4.350 0.001 0.000 0.255 74 T C 1.083 175.785 174.700 0.004 0.000 1.035 74 T CA 0.166 62.297 62.100 0.052 0.000 0.941 74 T CB 0.207 69.146 68.868 0.119 0.000 1.026 74 T HN 0.418 nan 8.240 nan 0.000 0.533 75 Q N -0.275 119.523 119.800 -0.003 0.000 2.245 75 Q HA 0.503 4.844 4.340 0.001 0.000 0.250 75 Q C 1.600 177.581 176.000 -0.032 0.000 0.830 75 Q CA 0.089 55.887 55.803 -0.009 0.000 0.950 75 Q CB 1.008 29.752 28.738 0.011 0.000 1.124 75 Q HN 0.602 nan 8.270 nan 0.000 0.502 76 I N -2.008 118.529 120.570 -0.055 0.000 3.814 76 I HA 0.010 4.181 4.170 0.001 0.000 0.264 76 I C 0.720 176.761 176.117 -0.126 0.000 1.145 76 I CA 0.129 61.387 61.300 -0.070 0.000 1.375 76 I CB 0.265 38.239 38.000 -0.043 0.000 1.638 76 I HN -0.011 nan 8.210 nan 0.000 0.432 77 L N 1.924 123.037 121.223 -0.184 0.000 1.933 77 L HA -0.082 4.259 4.340 0.001 0.000 0.220 77 L C 1.591 178.260 176.870 -0.335 0.000 1.078 77 L CA 1.879 56.541 54.840 -0.296 0.000 0.773 77 L CB -0.939 40.837 42.059 -0.473 0.000 0.890 77 L HN 0.285 nan 8.230 nan 0.000 0.434 78 R N -0.432 119.792 120.500 -0.460 0.000 3.050 78 R HA 0.223 4.564 4.340 0.001 0.000 0.275 78 R C -1.890 174.296 176.300 -0.190 0.000 1.373 78 R CA -2.166 53.726 56.100 -0.347 0.000 1.612 78 R CB 0.072 30.080 30.300 -0.486 0.000 1.218 78 R HN 0.014 nan 8.270 nan 0.000 0.621 79 P HA -0.350 nan 4.420 nan 0.000 0.221 79 P C 0.506 177.779 177.300 -0.046 0.000 1.160 79 P CA 2.275 65.330 63.100 -0.074 0.000 0.933 79 P CB 0.169 31.831 31.700 -0.062 0.000 0.793 80 E N -0.405 119.771 120.200 -0.041 0.000 2.082 80 E HA -0.263 4.088 4.350 0.001 0.000 0.215 80 E C 1.439 178.042 176.600 0.004 0.000 1.048 80 E CA 1.659 58.050 56.400 -0.015 0.000 0.869 80 E CB -1.426 28.267 29.700 -0.011 0.000 0.773 80 E HN 0.224 nan 8.360 nan 0.000 0.466 81 M N 1.953 121.559 119.600 0.010 0.000 2.849 81 M HA -0.043 4.438 4.480 0.001 0.000 0.218 81 M C 1.417 177.746 176.300 0.048 0.000 1.012 81 M CA 0.815 56.143 55.300 0.047 0.000 1.072 81 M CB -0.540 32.113 32.600 0.089 0.000 1.638 81 M HN 0.198 nan 8.290 nan 0.000 0.543 82 R N -0.002 120.515 120.500 0.027 0.000 2.328 82 R HA -0.040 4.301 4.340 0.001 0.000 0.206 82 R C 0.439 176.760 176.300 0.035 0.000 0.990 82 R CA 0.834 56.952 56.100 0.029 0.000 1.085 82 R CB -0.517 29.792 30.300 0.014 0.000 0.998 82 R HN 0.468 nan 8.270 nan 0.000 0.484 83 D N -0.070 120.354 120.400 0.040 0.000 2.366 83 D HA -0.046 4.595 4.640 0.001 0.000 0.205 83 D C 0.193 176.522 176.300 0.048 0.000 1.022 83 D CA -0.067 53.957 54.000 0.039 0.000 0.868 83 D CB 0.140 40.961 40.800 0.035 0.000 0.953 83 D HN 0.247 nan 8.370 nan 0.000 0.514 84 Q N 0.535 120.371 119.800 0.061 0.000 2.312 84 Q HA 0.190 4.531 4.340 0.001 0.000 0.236 84 Q C -0.131 175.911 176.000 0.070 0.000 0.965 84 Q CA -0.374 55.471 55.803 0.069 0.000 0.894 84 Q CB 1.148 29.937 28.738 0.086 0.000 1.225 84 Q HN 0.037 nan 8.270 nan 0.000 0.478 85 N N 0.597 119.340 118.700 0.071 0.000 2.444 85 N HA 0.085 4.826 4.740 0.001 0.000 0.262 85 N C 0.085 175.649 175.510 0.090 0.000 0.974 85 N CA -0.192 52.901 53.050 0.070 0.000 0.933 85 N CB 0.909 39.431 38.487 0.058 0.000 1.137 85 N HN 0.602 nan 8.380 nan 0.000 0.498 86 c N 2.289 120.947 118.600 0.096 0.000 2.429 86 c HA -0.096 4.475 4.570 0.001 0.000 0.277 86 c C 2.336 176.506 174.090 0.132 0.000 1.262 86 c CA 0.700 57.109 56.329 0.133 0.000 1.733 86 c CB -0.581 42.002 42.510 0.122 0.000 2.010 86 c HN 0.738 nan 8.230 nan 0.000 0.483 87 Q N 0.201 120.050 119.800 0.082 0.000 2.364 87 Q HA -0.130 4.211 4.340 0.001 0.000 0.207 87 Q C 2.093 178.119 176.000 0.044 0.000 0.970 87 Q CA 0.782 56.615 55.803 0.049 0.000 0.888 87 Q CB -0.097 28.663 28.738 0.037 0.000 0.951 87 Q HN 0.640 nan 8.270 nan 0.000 0.469 88 E N 0.958 121.196 120.200 0.064 0.000 2.042 88 E HA -0.103 4.248 4.350 0.001 0.000 0.189 88 E C 2.084 178.737 176.600 0.088 0.000 0.974 88 E CA 0.744 57.181 56.400 0.062 0.000 0.806 88 E CB 0.037 29.775 29.700 0.063 0.000 0.769 88 E HN 0.505 nan 8.360 nan 0.000 0.451 89 I N -0.562 120.088 120.570 0.133 0.000 2.286 89 I HA -0.217 3.953 4.170 0.001 0.000 0.248 89 I C 2.491 178.730 176.117 0.204 0.000 1.115 89 I CA 0.933 62.353 61.300 0.200 0.000 1.392 89 I CB -0.437 37.712 38.000 0.248 0.000 1.065 89 I HN 0.013 nan 8.210 nan 0.000 0.418 90 L N 2.210 123.485 121.223 0.086 0.000 1.970 90 L HA -0.227 4.113 4.340 0.001 0.000 0.212 90 L C 2.905 179.744 176.870 -0.052 0.000 1.071 90 L CA 2.554 57.263 54.840 -0.220 0.000 0.751 90 L CB -0.938 40.959 42.059 -0.271 0.000 0.889 90 L HN 0.615 nan 8.230 nan 0.000 0.432 91 S N -2.399 113.289 115.700 -0.020 0.000 2.368 91 S HA -0.202 4.269 4.470 0.001 0.000 0.225 91 S C 1.877 176.455 174.600 -0.037 0.000 1.030 91 S CA 1.682 59.860 58.200 -0.037 0.000 0.999 91 S CB -1.227 61.956 63.200 -0.028 0.000 0.844 91 S HN 0.559 nan 8.310 nan 0.000 0.459 92 T N 1.358 115.927 114.554 0.024 0.000 2.881 92 T HA 0.043 4.394 4.350 0.001 0.000 0.270 92 T C 1.183 175.916 174.700 0.054 0.000 1.068 92 T CA 1.288 63.407 62.100 0.031 0.000 1.131 92 T CB -0.505 68.415 68.868 0.086 0.000 0.871 92 T HN 0.510 nan 8.240 nan 0.000 0.479 93 F N 1.992 121.930 119.950 -0.020 0.000 2.074 93 F HA 0.093 4.621 4.527 0.001 0.000 0.293 93 F C 2.305 178.081 175.800 -0.040 0.000 1.116 93 F CA 1.275 59.306 58.000 0.052 0.000 1.212 93 F CB -0.235 38.731 39.000 -0.057 0.000 0.998 93 F HN -0.129 nan 8.300 nan 0.000 0.471 94 K N 0.044 120.342 120.400 -0.170 0.000 2.152 94 K HA -0.071 4.250 4.320 0.001 0.000 0.206 94 K C 1.168 177.202 176.600 -0.944 0.000 1.048 94 K CA 1.062 56.966 56.287 -0.638 0.000 0.933 94 K CB -0.767 31.585 32.500 -0.247 0.000 0.721 94 K HN 0.385 nan 8.250 nan 0.000 0.447 95 G N -0.559 107.936 108.800 -0.508 0.000 3.458 95 G HA2 0.374 4.335 3.960 0.001 0.000 0.256 95 G HA3 0.374 4.335 3.960 0.001 0.000 0.256 95 G C 0.147 174.784 174.900 -0.438 0.000 0.938 95 G CA 0.240 45.086 45.100 -0.422 0.000 1.890 95 G HN 0.311 nan 8.290 nan 0.000 0.639 96 A N 0.204 122.642 122.820 -0.636 0.000 2.679 96 A HA 0.352 4.673 4.320 0.001 0.000 0.168 96 A C 0.877 178.223 177.584 -0.397 0.000 1.561 96 A CA 0.601 52.320 52.037 -0.530 0.000 1.139 96 A CB -0.081 18.470 19.000 -0.748 0.000 1.395 96 A HN 0.858 nan 8.150 nan 0.000 0.483 97 F N -1.958 117.804 119.950 -0.313 0.000 2.876 97 F HA 0.550 5.078 4.527 0.001 0.000 0.344 97 F C -0.004 175.707 175.800 -0.148 0.000 1.029 97 F CA -0.490 57.390 58.000 -0.199 0.000 1.154 97 F CB 0.037 38.965 39.000 -0.119 0.000 1.040 97 F HN -0.162 nan 8.300 nan 0.000 0.576 98 V N 1.892 121.453 119.914 -0.588 0.000 2.715 98 V HA 0.224 4.345 4.120 0.001 0.000 0.299 98 V C 1.145 177.136 176.094 -0.171 0.000 1.054 98 V CA 0.562 62.672 62.300 -0.316 0.000 1.077 98 V CB 0.879 32.439 31.823 -0.438 0.000 0.972 98 V HN 0.560 nan 8.190 nan 0.000 0.484 99 S N 2.120 117.772 115.700 -0.080 0.000 3.476 99 S HA -0.192 4.279 4.470 0.001 0.000 0.309 99 S C 0.004 174.580 174.600 -0.039 0.000 1.222 99 S CA 1.257 59.427 58.200 -0.051 0.000 0.922 99 S CB -1.044 62.113 63.200 -0.070 0.000 1.023 99 S HN 0.846 nan 8.310 nan 0.000 0.591 100 K N 1.022 121.405 120.400 -0.027 0.000 2.422 100 K HA 0.337 4.658 4.320 0.001 0.000 0.251 100 K C -0.373 176.236 176.600 0.015 0.000 0.933 100 K CA -0.926 55.352 56.287 -0.015 0.000 0.798 100 K CB 0.870 33.345 32.500 -0.041 0.000 1.238 100 K HN 0.063 nan 8.250 nan 0.000 0.428 101 N N 4.148 122.864 118.700 0.026 0.000 2.414 101 N HA -0.015 4.726 4.740 0.001 0.000 0.268 101 N C -1.598 173.901 175.510 -0.019 0.000 1.286 101 N CA -1.010 52.071 53.050 0.053 0.000 0.896 101 N CB 0.756 39.287 38.487 0.073 0.000 1.093 101 N HN 0.347 nan 8.380 nan 0.000 0.480 102 P HA -0.062 nan 4.420 nan 0.000 0.234 102 P C 0.406 177.530 177.300 -0.293 0.000 1.162 102 P CA 0.747 63.700 63.100 -0.245 0.000 0.759 102 P CB 0.070 31.499 31.700 -0.451 0.000 0.813 103 c N -1.128 117.345 118.600 -0.211 0.000 3.183 103 c HA 0.255 4.825 4.570 0.001 0.000 0.285 103 c C 0.947 174.992 174.090 -0.075 0.000 1.313 103 c CA -0.130 56.098 56.329 -0.167 0.000 1.711 103 c CB -0.546 41.889 42.510 -0.124 0.000 2.135 103 c HN 0.194 nan 8.230 nan 0.000 0.651 104 D N 1.249 121.621 120.400 -0.048 0.000 2.891 104 D HA 0.260 4.900 4.640 0.001 0.000 0.312 104 D C -0.046 176.246 176.300 -0.014 0.000 1.354 104 D CA 0.140 54.128 54.000 -0.020 0.000 0.838 104 D CB 0.503 41.300 40.800 -0.005 0.000 1.117 104 D HN 0.257 nan 8.370 nan 0.000 0.473 105 I N 1.275 121.840 120.570 -0.008 0.000 2.577 105 I HA 0.262 4.432 4.170 0.001 0.000 0.300 105 I C 1.272 177.416 176.117 0.044 0.000 0.990 105 I CA -0.295 61.017 61.300 0.020 0.000 1.283 105 I CB 1.474 39.511 38.000 0.061 0.000 1.411 105 I HN -0.057 nan 8.210 nan 0.000 0.515 106 T N 2.120 116.703 114.554 0.048 0.000 2.864 106 T HA 0.482 4.833 4.350 0.001 0.000 0.289 106 T C 1.107 175.873 174.700 0.110 0.000 1.082 106 T CA -0.787 61.351 62.100 0.064 0.000 1.009 106 T CB 2.195 71.079 68.868 0.028 0.000 1.234 106 T HN 0.440 nan 8.240 nan 0.000 0.526 107 R N 0.423 120.983 120.500 0.099 0.000 2.094 107 R HA -0.075 4.266 4.340 0.001 0.000 0.239 107 R C 2.059 178.427 176.300 0.113 0.000 1.137 107 R CA 1.614 57.784 56.100 0.116 0.000 0.943 107 R CB -0.632 29.711 30.300 0.071 0.000 0.850 107 R HN 0.707 nan 8.270 nan 0.000 0.433 108 E N 0.752 120.989 120.200 0.062 0.000 2.265 108 E HA -0.136 4.215 4.350 0.001 0.000 0.196 108 E C 1.505 178.118 176.600 0.021 0.000 0.996 108 E CA 0.677 57.102 56.400 0.043 0.000 0.832 108 E CB -0.165 29.546 29.700 0.018 0.000 0.756 108 E HN 0.258 nan 8.360 nan 0.000 0.491 109 D N -0.007 120.388 120.400 -0.008 0.000 2.116 109 D HA -0.188 4.453 4.640 0.001 0.000 0.193 109 D C 1.460 177.652 176.300 -0.180 0.000 0.998 109 D CA 1.220 55.141 54.000 -0.132 0.000 0.836 109 D CB -0.320 40.355 40.800 -0.207 0.000 0.951 109 D HN 0.362 nan 8.370 nan 0.000 0.449 110 Y N 0.376 120.719 120.300 0.072 0.000 2.490 110 Y HA 0.242 4.793 4.550 0.001 0.000 0.281 110 Y C 2.108 178.052 175.900 0.072 0.000 1.174 110 Y CA 0.114 58.273 58.100 0.100 0.000 1.295 110 Y CB -0.017 38.532 38.460 0.149 0.000 1.062 110 Y HN -0.093 nan 8.280 nan 0.000 0.522 111 A N 1.309 124.223 122.820 0.157 0.000 1.859 111 A HA -0.193 4.128 4.320 0.001 0.000 0.217 111 A C -0.115 177.526 177.584 0.096 0.000 1.198 111 A CA 1.733 53.835 52.037 0.108 0.000 0.629 111 A CB -1.753 17.287 19.000 0.066 0.000 0.830 111 A HN 0.244 nan 8.150 nan 0.000 0.446 112 P HA -0.186 nan 4.420 nan 0.000 0.216 112 P C 1.661 179.018 177.300 0.094 0.000 1.154 112 P CA 1.342 64.477 63.100 0.058 0.000 0.865 112 P CB -0.089 31.624 31.700 0.022 0.000 0.789 113 L N -0.646 120.664 121.223 0.146 0.000 1.988 113 L HA -0.098 4.243 4.340 0.001 0.000 0.207 113 L C 2.183 179.156 176.870 0.173 0.000 1.071 113 L CA 1.879 56.842 54.840 0.206 0.000 0.744 113 L CB -1.317 40.959 42.059 0.362 0.000 0.893 113 L HN -0.200 nan 8.230 nan 0.000 0.433 114 V N 0.008 120.019 119.914 0.162 0.000 2.568 114 V HA -0.292 3.829 4.120 0.001 0.000 0.253 114 V C 2.586 178.735 176.094 0.091 0.000 1.072 114 V CA 1.919 64.282 62.300 0.106 0.000 1.084 114 V CB -0.746 31.125 31.823 0.080 0.000 0.676 114 V HN 0.493 nan 8.190 nan 0.000 0.469 115 K N -0.574 119.880 120.400 0.090 0.000 2.103 115 K HA -0.006 4.315 4.320 0.001 0.000 0.204 115 K C 2.076 178.720 176.600 0.073 0.000 1.052 115 K CA 0.974 57.304 56.287 0.072 0.000 0.945 115 K CB -0.152 32.385 32.500 0.061 0.000 0.722 115 K HN 0.350 nan 8.250 nan 0.000 0.443 116 L N 1.217 122.490 121.223 0.084 0.000 1.994 116 L HA -0.103 4.238 4.340 0.001 0.000 0.208 116 L C 0.929 177.850 176.870 0.085 0.000 1.071 116 L CA 0.773 55.663 54.840 0.083 0.000 0.745 116 L CB -0.333 41.783 42.059 0.095 0.000 0.892 116 L HN -0.050 nan 8.230 nan 0.000 0.431 117 V N 0.044 120.015 119.914 0.096 0.000 2.715 117 V HA 0.020 4.141 4.120 0.001 0.000 0.299 117 V C 0.378 176.525 176.094 0.088 0.000 1.054 117 V CA 0.228 62.584 62.300 0.093 0.000 1.077 117 V CB 1.111 32.991 31.823 0.095 0.000 0.972 117 V HN 0.252 nan 8.190 nan 0.000 0.484 118 T N 3.957 118.565 114.554 0.090 0.000 3.444 118 T HA 0.204 4.555 4.350 0.001 0.000 0.265 118 T C -0.045 174.719 174.700 0.107 0.000 1.537 118 T CA -0.320 61.833 62.100 0.089 0.000 1.530 118 T CB 0.194 69.107 68.868 0.074 0.000 0.958 118 T HN 0.738 nan 8.240 nan 0.000 0.684 119 Q N 1.950 121.825 119.800 0.125 0.000 2.333 119 Q HA 0.120 4.461 4.340 0.001 0.000 0.299 119 Q C -0.173 175.928 176.000 0.168 0.000 1.067 119 Q CA 0.816 56.718 55.803 0.165 0.000 0.943 119 Q CB 0.334 29.178 28.738 0.177 0.000 1.233 119 Q HN 0.332 nan 8.270 nan 0.000 0.401 120 T N 4.619 119.283 114.554 0.183 0.000 2.867 120 T HA 0.700 5.050 4.350 0.001 0.000 0.282 120 T C -0.340 174.494 174.700 0.224 0.000 1.000 120 T CA -0.444 61.748 62.100 0.153 0.000 1.042 120 T CB 0.445 69.371 68.868 0.098 0.000 0.973 120 T HN 0.555 nan 8.240 nan 0.000 0.465 121 I N 3.035 123.723 120.570 0.196 0.000 2.680 121 I HA 0.301 4.471 4.170 0.001 0.000 0.291 121 I C -2.396 173.785 176.117 0.107 0.000 1.244 121 I CA -2.177 59.295 61.300 0.286 0.000 1.042 121 I CB 2.672 40.962 38.000 0.483 0.000 1.277 121 I HN 0.438 nan 8.210 nan 0.000 0.423 122 P HA 0.190 nan 4.420 nan 0.000 0.271 122 P C -0.003 177.297 177.300 0.000 0.000 1.244 122 P CA -0.438 62.604 63.100 -0.096 0.000 0.793 122 P CB 0.781 32.324 31.700 -0.262 0.000 0.984 123 c N -0.753 117.847 118.600 -0.000 0.000 3.529 123 c HA -0.035 4.535 4.570 0.001 0.000 0.288 123 c C 1.629 175.740 174.090 0.035 0.000 1.353 123 c CA 0.622 56.964 56.329 0.021 0.000 1.705 123 c CB -0.999 41.521 42.510 0.017 0.000 2.156 123 c HN 0.605 nan 8.230 nan 0.000 0.555 124 D N 1.054 121.474 120.400 0.034 0.000 2.370 124 D HA -0.040 4.600 4.640 0.001 0.000 0.256 124 D C 1.227 177.569 176.300 0.071 0.000 1.197 124 D CA 0.701 54.731 54.000 0.050 0.000 0.922 124 D CB -0.295 40.534 40.800 0.049 0.000 0.911 124 D HN 0.624 nan 8.370 nan 0.000 0.517 125 K N -0.400 120.048 120.400 0.080 0.000 2.373 125 K HA 0.071 4.391 4.320 0.001 0.000 0.200 125 K C 0.503 177.280 176.600 0.295 0.000 1.054 125 K CA -0.038 56.327 56.287 0.130 0.000 1.065 125 K CB 0.906 33.398 32.500 -0.013 0.000 0.886 125 K HN -0.116 nan 8.250 nan 0.000 0.546 126 T N 2.385 117.085 114.554 0.242 0.000 2.902 126 T HA 0.124 4.475 4.350 0.001 0.000 0.301 126 T C -0.665 174.064 174.700 0.048 0.000 1.012 126 T CA 0.297 62.455 62.100 0.097 0.000 1.151 126 T CB 0.325 69.069 68.868 -0.207 0.000 0.946 126 T HN -0.037 nan 8.240 nan 0.000 0.542 127 L N 5.247 126.482 121.223 0.020 0.000 2.439 127 L HA 0.656 4.997 4.340 0.001 0.000 0.270 127 L C -1.500 175.401 176.870 0.052 0.000 0.972 127 L CA -0.606 54.299 54.840 0.109 0.000 0.836 127 L CB 0.826 43.018 42.059 0.222 0.000 1.255 127 L HN 0.497 nan 8.230 nan 0.000 0.404 128 F N 4.240 124.310 119.950 0.199 0.000 2.518 128 F HA 0.812 5.339 4.527 0.002 0.000 0.338 128 F C -0.020 175.910 175.800 0.217 0.000 1.065 128 F CA 0.095 58.213 58.000 0.197 0.000 1.012 128 F CB 1.447 40.465 39.000 0.031 0.000 1.297 128 F HN 0.653 nan 8.300 nan 0.000 0.489 148 T N -0.020 114.588 114.554 0.091 0.000 2.833 148 T HA 0.269 4.620 4.350 0.001 0.000 0.292 148 T C 0.722 175.195 174.700 -0.377 0.000 1.031 148 T CA -0.193 61.891 62.100 -0.026 0.000 0.937 148 T CB 1.135 70.034 68.868 0.051 0.000 1.256 148 T HN 0.800 nan 8.240 nan 0.000 0.551 149 L N 0.479 121.468 121.223 -0.390 0.000 2.141 149 L HA 0.131 4.472 4.340 0.001 0.000 0.209 149 L C 2.174 178.870 176.870 -0.291 0.000 1.094 149 L CA 1.753 56.158 54.840 -0.725 0.000 0.763 149 L CB -1.393 40.498 42.059 -0.280 0.000 0.908 149 L HN 0.680 nan 8.230 nan 0.000 0.437 150 E N -0.216 119.966 120.200 -0.029 0.000 2.516 150 E HA -0.103 4.248 4.350 0.001 0.000 0.199 150 E C 1.192 177.837 176.600 0.075 0.000 1.069 150 E CA 0.655 57.127 56.400 0.119 0.000 0.876 150 E CB -0.238 29.543 29.700 0.135 0.000 0.843 150 E HN 0.524 nan 8.360 nan 0.000 0.530 151 D N -0.545 119.834 120.400 -0.034 0.000 2.354 151 D HA -0.018 4.623 4.640 0.001 0.000 0.209 151 D C 0.597 176.974 176.300 0.128 0.000 1.015 151 D CA 0.451 54.505 54.000 0.090 0.000 0.867 151 D CB -0.074 40.850 40.800 0.207 0.000 0.933 151 D HN 0.198 nan 8.370 nan 0.000 0.520 152 T N -1.403 113.083 114.554 -0.114 0.000 2.788 152 T HA 0.105 4.456 4.350 0.001 0.000 0.287 152 T C 1.516 175.975 174.700 -0.402 0.000 1.007 152 T CA -0.833 61.211 62.100 -0.093 0.000 1.005 152 T CB 1.242 69.965 68.868 -0.241 0.000 1.012 152 T HN -0.153 nan 8.240 nan 0.000 0.530 153 L N 0.809 121.677 121.223 -0.592 0.000 1.924 153 L HA -0.095 4.246 4.340 0.001 0.000 0.222 153 L C 2.508 179.031 176.870 -0.580 0.000 1.081 153 L CA 1.950 56.130 54.840 -1.099 0.000 0.780 153 L CB -1.384 40.455 42.059 -0.367 0.000 0.891 153 L HN 0.855 nan 8.230 nan 0.000 0.434 154 L N 0.093 121.124 121.223 -0.319 0.000 2.197 154 L HA -0.197 4.143 4.340 0.001 0.000 0.215 154 L C 2.587 179.331 176.870 -0.209 0.000 1.095 154 L CA 1.233 55.948 54.840 -0.210 0.000 0.764 154 L CB -1.224 40.809 42.059 -0.044 0.000 0.897 154 L HN 0.539 nan 8.230 nan 0.000 0.436 155 G N -1.333 107.328 108.800 -0.232 0.000 2.430 155 G HA2 -0.269 3.691 3.960 0.001 0.000 0.216 155 G HA3 -0.269 3.691 3.960 0.001 0.000 0.216 155 G C 1.452 176.379 174.900 0.046 0.000 1.146 155 G CA 0.421 45.461 45.100 -0.101 0.000 0.793 155 G HN 0.419 nan 8.290 nan 0.000 0.537 156 Y N 1.041 121.204 120.300 -0.228 0.000 2.109 156 Y HA -0.059 4.492 4.550 0.001 0.000 0.285 156 Y C 2.582 178.353 175.900 -0.215 0.000 1.131 156 Y CA 1.254 59.245 58.100 -0.182 0.000 1.121 156 Y CB -0.114 38.176 38.460 -0.282 0.000 0.987 156 Y HN 0.130 nan 8.280 nan 0.000 0.495 157 I N 1.120 121.300 120.570 -0.651 0.000 2.039 157 I HA -0.400 3.771 4.170 0.001 0.000 0.233 157 I C 2.624 178.338 176.117 -0.672 0.000 1.040 157 I CA 1.681 62.446 61.300 -0.892 0.000 1.308 157 I CB -0.948 36.359 38.000 -1.155 0.000 1.035 157 I HN 0.352 nan 8.210 nan 0.000 0.392 158 A N -0.192 122.281 122.820 -0.580 0.000 2.225 158 A HA -0.174 4.147 4.320 0.001 0.000 0.215 158 A C 0.873 178.544 177.584 0.145 0.000 1.164 158 A CA 0.515 52.346 52.037 -0.343 0.000 0.710 158 A CB -0.928 17.675 19.000 -0.661 0.000 0.780 158 A HN 0.491 nan 8.150 nan 0.000 0.473 159 D N 0.753 121.250 120.400 0.161 0.000 2.531 159 D HA -0.042 4.599 4.640 0.001 0.000 0.239 159 D C 0.728 177.182 176.300 0.257 0.000 1.144 159 D CA 1.004 55.225 54.000 0.368 0.000 0.869 159 D CB 0.025 40.956 40.800 0.219 0.000 1.160 159 D HN 0.389 nan 8.370 nan 0.000 0.484 160 D N 1.610 122.193 120.400 0.304 0.000 3.059 160 D HA -0.217 4.424 4.640 0.001 0.000 0.213 160 D C -0.264 176.175 176.300 0.232 0.000 1.144 160 D CA 0.616 54.734 54.000 0.197 0.000 0.975 160 D CB -0.795 40.074 40.800 0.115 0.000 1.125 160 D HN 0.398 nan 8.370 nan 0.000 0.412 161 L N -0.400 121.032 121.223 0.348 0.000 2.440 161 L HA 0.597 4.937 4.340 0.001 0.000 0.262 161 L C 1.096 178.237 176.870 0.452 0.000 1.072 161 L CA -0.670 54.413 54.840 0.405 0.000 0.798 161 L CB 1.008 43.359 42.059 0.488 0.000 1.307 161 L HN -0.146 nan 8.230 nan 0.000 0.475 162 R N -0.218 120.546 120.500 0.440 0.000 2.808 162 R HA 0.621 4.962 4.340 0.001 0.000 0.272 162 R C -1.988 174.436 176.300 0.208 0.000 0.995 162 R CA -0.711 55.476 56.100 0.145 0.000 0.917 162 R CB 2.503 32.819 30.300 0.028 0.000 1.217 162 R HN 0.724 nan 8.270 nan 0.000 0.471 163 W N 0.162 121.291 121.300 -0.284 0.000 3.524 163 W HA 0.509 5.169 4.660 0.001 0.000 0.287 163 W C -1.571 174.550 176.519 -0.664 0.000 1.247 163 W CA -0.944 56.045 57.345 -0.594 0.000 1.197 163 W CB -0.101 28.783 29.460 -0.960 0.000 1.323 163 W HN 1.002 nan 8.180 nan 0.000 0.567 164 c N 1.339 119.654 118.600 -0.476 0.000 3.249 164 c HA 1.033 5.604 4.570 0.001 0.000 0.350 164 c C 0.253 174.358 174.090 0.025 0.000 1.431 164 c CA -0.027 56.091 56.329 -0.351 0.000 1.209 164 c CB 1.358 43.636 42.510 -0.387 0.000 1.546 164 c HN 1.813 nan 8.230 nan 0.000 0.450 165 G N -0.638 108.243 108.800 0.135 0.000 3.211 165 G HA2 0.776 4.737 3.960 0.001 0.000 0.262 165 G HA3 0.776 4.737 3.960 0.001 0.000 0.262 165 G C -2.015 172.931 174.900 0.076 0.000 1.352 165 G CA 0.059 45.242 45.100 0.137 0.000 1.004 165 G HN 1.145 nan 8.290 nan 0.000 0.559 166 D N -1.280 119.161 120.400 0.067 0.000 2.937 166 D HA 0.261 4.902 4.640 0.001 0.000 0.215 166 D C -2.152 174.178 176.300 0.050 0.000 1.274 166 D CA -1.224 52.829 54.000 0.088 0.000 0.869 166 D CB 2.696 43.560 40.800 0.106 0.000 1.675 166 D HN -0.047 nan 8.370 nan 0.000 0.538 167 P HA -0.175 nan 4.420 nan 0.000 0.218 167 P C 1.151 178.459 177.300 0.014 0.000 1.150 167 P CA 1.505 64.620 63.100 0.026 0.000 0.841 167 P CB 0.219 31.940 31.700 0.035 0.000 0.784 168 S N -4.048 111.664 115.700 0.021 0.000 2.575 168 S HA 0.123 4.594 4.470 0.001 0.000 0.215 168 S C 0.643 175.250 174.600 0.012 0.000 0.966 168 S CA 0.052 58.260 58.200 0.013 0.000 0.911 168 S CB -0.536 62.673 63.200 0.016 0.000 0.780 168 S HN -0.023 nan 8.310 nan 0.000 0.514 169 T N 1.727 116.289 114.554 0.013 0.000 2.900 169 T HA 0.477 4.828 4.350 0.001 0.000 0.295 169 T C 0.558 175.253 174.700 -0.009 0.000 1.044 169 T CA -0.363 61.744 62.100 0.011 0.000 0.995 169 T CB 1.891 70.777 68.868 0.030 0.000 1.072 169 T HN 0.227 nan 8.240 nan 0.000 0.473 170 S N 0.338 116.028 115.700 -0.015 0.000 2.577 170 S HA 0.148 4.619 4.470 0.001 0.000 0.219 170 S C 0.041 174.614 174.600 -0.046 0.000 0.962 170 S CA -0.502 57.671 58.200 -0.044 0.000 0.921 170 S CB -0.263 62.914 63.200 -0.039 0.000 0.789 170 S HN 0.781 nan 8.310 nan 0.000 0.497 171 D N 0.858 121.253 120.400 -0.007 0.000 2.738 171 D HA 0.323 4.964 4.640 0.001 0.000 0.237 171 D C -0.308 176.010 176.300 0.031 0.000 1.123 171 D CA -0.783 53.231 54.000 0.023 0.000 0.856 171 D CB 1.024 41.872 40.800 0.080 0.000 1.552 171 D HN 0.099 nan 8.370 nan 0.000 0.480 172 M N 1.512 121.123 119.600 0.019 0.000 2.226 172 M HA -0.131 4.350 4.480 0.001 0.000 0.352 172 M C 0.496 176.639 176.300 -0.262 0.000 1.226 172 M CA 0.424 55.673 55.300 -0.085 0.000 0.943 172 M CB -0.303 32.189 32.600 -0.180 0.000 1.805 172 M HN 0.369 nan 8.290 nan 0.000 0.465 173 N N 2.155 120.723 118.700 -0.221 0.000 2.458 173 N HA 0.100 4.840 4.740 0.001 0.000 0.270 173 N C -0.930 174.397 175.510 -0.305 0.000 1.102 173 N CA 0.117 53.083 53.050 -0.140 0.000 0.967 173 N CB 0.435 38.924 38.487 0.002 0.000 1.078 173 N HN 0.460 nan 8.380 nan 0.000 0.471 174 Y N 1.964 122.297 120.300 0.056 0.000 2.507 174 Y HA 0.214 4.765 4.550 0.002 0.000 0.254 174 Y C 1.435 177.366 175.900 0.052 0.000 1.171 174 Y CA -0.293 57.836 58.100 0.048 0.000 1.238 174 Y CB 0.553 39.031 38.460 0.030 0.000 1.148 174 Y HN 0.389 nan 8.280 nan 0.000 0.525 175 V N -0.914 119.095 119.914 0.158 0.000 2.500 175 V HA 0.033 4.154 4.120 0.001 0.000 0.243 175 V C 0.566 176.733 176.094 0.122 0.000 1.039 175 V CA 1.101 63.479 62.300 0.129 0.000 1.053 175 V CB -0.090 31.796 31.823 0.106 0.000 0.695 175 V HN 0.342 nan 8.190 nan 0.000 0.463 176 S N -2.020 113.765 115.700 0.142 0.000 2.596 176 S HA 0.397 4.868 4.470 0.001 0.000 0.305 176 S C -1.171 173.564 174.600 0.224 0.000 1.086 176 S CA -0.931 57.372 58.200 0.171 0.000 0.909 176 S CB 0.508 63.821 63.200 0.189 0.000 1.106 176 S HN 0.126 nan 8.310 nan 0.000 0.450 177 c N 2.922 121.571 118.600 0.083 0.000 2.486 177 c HA 0.849 5.419 4.570 0.001 0.000 0.348 177 c C -2.310 171.668 174.090 -0.186 0.000 1.203 177 c CA -1.369 54.882 56.329 -0.131 0.000 1.911 177 c CB 1.330 43.707 42.510 -0.222 0.000 2.340 177 c HN 0.747 nan 8.230 nan 0.000 0.511 178 P HA 0.197 nan 4.420 nan 0.000 0.274 178 P C -0.953 176.243 177.300 -0.173 0.000 1.246 178 P CA 0.241 63.073 63.100 -0.446 0.000 0.795 178 P CB 0.358 31.509 31.700 -0.915 0.000 1.006 179 H N 0.525 119.521 119.070 -0.123 0.000 2.768 179 H HA 0.208 4.765 4.556 0.001 0.000 0.371 179 H C -0.980 174.354 175.328 0.010 0.000 1.151 179 H CA -0.978 55.050 56.048 -0.034 0.000 1.165 179 H CB 0.783 30.561 29.762 0.026 0.000 1.722 179 H HN 0.429 nan 8.280 nan 0.000 0.543 180 W N 4.028 125.270 121.300 -0.098 0.000 2.391 180 W HA 0.197 4.858 4.660 0.001 0.000 0.339 180 W C -0.409 176.207 176.519 0.161 0.000 1.252 180 W CA 1.496 58.852 57.345 0.018 0.000 1.304 180 W CB 0.248 29.673 29.460 -0.059 0.000 1.179 180 W HN 0.561 nan 8.180 nan 0.000 0.567 181 S N 2.735 117.954 115.700 -0.802 0.000 2.558 181 S HA 0.141 4.612 4.470 0.001 0.000 0.277 181 S C 0.036 173.982 174.600 -1.091 0.000 1.143 181 S CA -0.862 56.915 58.200 -0.705 0.000 0.865 181 S CB 1.479 64.544 63.200 -0.225 0.000 1.102 181 S HN 0.505 nan 8.310 nan 0.000 0.454 182 E N 1.587 121.313 120.200 -0.790 0.000 2.301 182 E HA -0.167 4.184 4.350 0.001 0.000 0.202 182 E C 1.159 177.552 176.600 -0.345 0.000 1.017 182 E CA 2.216 58.320 56.400 -0.494 0.000 0.831 182 E CB -0.351 29.241 29.700 -0.179 0.000 0.742 182 E HN 0.689 nan 8.360 nan 0.000 0.491 183 N N -1.550 116.971 118.700 -0.298 0.000 2.368 183 N HA -0.002 4.739 4.740 0.001 0.000 0.178 183 N C 0.203 175.598 175.510 -0.191 0.000 1.021 183 N CA 0.763 53.704 53.050 -0.181 0.000 0.875 183 N CB 0.274 38.700 38.487 -0.102 0.000 1.020 183 N HN 0.112 nan 8.380 nan 0.000 0.433 184 c N 3.103 121.549 118.600 -0.257 0.000 2.878 184 c HA 0.461 5.032 4.570 0.001 0.000 0.313 184 c C -1.600 172.277 174.090 -0.356 0.000 1.397 184 c CA -1.717 54.472 56.329 -0.232 0.000 1.636 184 c CB -0.441 41.970 42.510 -0.166 0.000 2.075 184 c HN 0.295 nan 8.230 nan 0.000 0.518 185 P HA 0.003 nan 4.420 nan 0.000 0.230 185 P C 0.197 177.442 177.300 -0.092 0.000 1.168 185 P CA 1.012 63.863 63.100 -0.415 0.000 0.793 185 P CB -0.021 31.486 31.700 -0.322 0.000 0.851 186 N N 2.456 121.102 118.700 -0.090 0.000 3.259 186 N HA 0.038 4.779 4.740 0.001 0.000 0.308 186 N C 0.219 175.694 175.510 -0.058 0.000 1.334 186 N CA 0.131 53.164 53.050 -0.028 0.000 1.202 186 N CB -0.475 37.998 38.487 -0.023 0.000 1.485 186 N HN 0.415 nan 8.380 nan 0.000 0.549 187 N N -0.343 118.309 118.700 -0.080 0.000 2.495 187 N HA 0.247 4.988 4.740 0.001 0.000 0.280 187 N C -2.171 173.282 175.510 -0.095 0.000 1.168 187 N CA -1.381 51.572 53.050 -0.162 0.000 0.978 187 N CB 1.205 39.540 38.487 -0.254 0.000 1.191 187 N HN -0.168 nan 8.380 nan 0.000 0.497 188 P HA -0.105 nan 4.420 nan 0.000 0.217 188 P C 1.278 178.567 177.300 -0.019 0.000 1.148 188 P CA 1.252 64.355 63.100 0.005 0.000 0.834 188 P CB 0.217 31.767 31.700 -0.250 0.000 0.783 189 I N -1.870 118.397 120.570 -0.506 0.000 2.206 189 I HA -0.169 4.001 4.170 0.001 0.000 0.239 189 I C 2.140 178.335 176.117 0.129 0.000 1.078 189 I CA 1.472 62.455 61.300 -0.528 0.000 1.367 189 I CB -1.338 36.201 38.000 -0.769 0.000 1.078 189 I HN -0.091 nan 8.210 nan 0.000 0.413 190 T N 0.813 115.417 114.554 0.084 0.000 2.759 190 T HA -0.218 4.133 4.350 0.001 0.000 0.269 190 T C 1.825 176.651 174.700 0.210 0.000 1.042 190 T CA 1.677 63.892 62.100 0.193 0.000 1.140 190 T CB -0.198 68.784 68.868 0.189 0.000 0.864 190 T HN 0.115 nan 8.240 nan 0.000 0.455 191 M N 0.147 119.861 119.600 0.191 0.000 2.319 191 M HA 0.157 4.638 4.480 0.001 0.000 0.265 191 M C 1.626 177.979 176.300 0.088 0.000 1.068 191 M CA 0.837 56.261 55.300 0.206 0.000 1.118 191 M CB -0.522 32.264 32.600 0.310 0.000 1.395 191 M HN 0.297 nan 8.290 nan 0.000 0.435 192 F N -1.254 118.572 119.950 -0.206 0.000 2.146 192 F HA -0.179 4.349 4.527 0.002 0.000 0.298 192 F C 1.395 176.954 175.800 -0.401 0.000 1.096 192 F CA 1.611 59.174 58.000 -0.728 0.000 1.275 192 F CB -0.468 38.278 39.000 -0.424 0.000 1.008 192 F HN 0.124 nan 8.300 nan 0.000 0.480 193 W N 1.069 122.276 121.300 -0.155 0.000 2.409 193 W HA -0.006 4.654 4.660 0.001 0.000 0.299 193 W C 2.420 178.830 176.519 -0.181 0.000 1.203 193 W CA 1.116 58.333 57.345 -0.215 0.000 1.298 193 W CB -0.551 28.901 29.460 -0.014 0.000 1.127 193 W HN -0.181 nan 8.180 nan 0.000 0.528 194 K N 0.045 120.514 120.400 0.115 0.000 2.152 194 K HA -0.173 4.147 4.320 0.001 0.000 0.206 194 K C 1.690 178.298 176.600 0.013 0.000 1.048 194 K CA 1.549 57.879 56.287 0.072 0.000 0.933 194 K CB -0.575 31.972 32.500 0.079 0.000 0.721 194 K HN 0.087 nan 8.250 nan 0.000 0.447 195 V N 2.067 121.934 119.914 -0.079 0.000 2.273 195 V HA -0.194 3.927 4.120 0.001 0.000 0.242 195 V C 2.212 178.230 176.094 -0.126 0.000 1.035 195 V CA 1.722 63.972 62.300 -0.085 0.000 1.013 195 V CB -0.455 31.318 31.823 -0.084 0.000 0.652 195 V HN 0.369 nan 8.190 nan 0.000 0.452 196 I N -1.164 119.206 120.570 -0.333 0.000 2.614 196 I HA -0.128 4.043 4.170 0.001 0.000 0.258 196 I C 2.418 178.498 176.117 -0.062 0.000 1.189 196 I CA 1.922 63.052 61.300 -0.284 0.000 1.462 196 I CB -0.473 37.165 38.000 -0.604 0.000 1.092 196 I HN 0.294 nan 8.210 nan 0.000 0.442 197 S N 1.713 117.419 115.700 0.010 0.000 2.387 197 S HA -0.228 4.243 4.470 0.001 0.000 0.226 197 S C 2.117 176.888 174.600 0.286 0.000 1.026 197 S CA 1.495 59.819 58.200 0.207 0.000 0.972 197 S CB -0.321 63.007 63.200 0.213 0.000 0.814 197 S HN 0.847 nan 8.310 nan 0.000 0.477 198 Q N -0.394 119.502 119.800 0.161 0.000 2.389 198 Q HA 0.173 4.514 4.340 0.001 0.000 0.204 198 Q C 1.869 177.960 176.000 0.152 0.000 0.944 198 Q CA 0.884 56.774 55.803 0.146 0.000 0.908 198 Q CB -0.189 28.597 28.738 0.080 0.000 1.002 198 Q HN 0.246 nan 8.270 nan 0.000 0.493 199 K N 0.226 120.713 120.400 0.145 0.000 2.186 199 K HA -0.005 4.316 4.320 0.001 0.000 0.202 199 K C 1.345 178.074 176.600 0.215 0.000 1.052 199 K CA 0.540 56.908 56.287 0.136 0.000 0.965 199 K CB -0.343 32.210 32.500 0.088 0.000 0.746 199 K HN 0.280 nan 8.250 nan 0.000 0.457 200 F N 0.954 120.947 119.950 0.072 0.000 2.102 200 F HA -0.028 4.500 4.527 0.002 0.000 0.298 200 F C 1.868 177.777 175.800 0.182 0.000 1.105 200 F CA 1.351 59.391 58.000 0.066 0.000 1.239 200 F CB -0.893 38.118 39.000 0.019 0.000 0.991 200 F HN 0.063 nan 8.300 nan 0.000 0.474 201 A N -0.003 123.025 122.820 0.347 0.000 1.940 201 A HA -0.230 4.091 4.320 0.001 0.000 0.219 201 A C 2.137 179.789 177.584 0.115 0.000 1.176 201 A CA 1.953 54.182 52.037 0.321 0.000 0.631 201 A CB -0.924 18.207 19.000 0.219 0.000 0.814 201 A HN 0.564 nan 8.150 nan 0.000 0.446 202 E N -0.257 120.004 120.200 0.100 0.000 2.150 202 E HA -0.145 4.206 4.350 0.001 0.000 0.193 202 E C 0.703 177.328 176.600 0.042 0.000 0.985 202 E CA 1.071 57.507 56.400 0.061 0.000 0.814 202 E CB -0.110 29.632 29.700 0.069 0.000 0.752 202 E HN 0.577 nan 8.360 nan 0.000 0.466 203 D N 0.282 120.708 120.400 0.044 0.000 2.340 203 D HA 0.075 4.716 4.640 0.001 0.000 0.220 203 D C 0.269 176.567 176.300 -0.004 0.000 1.039 203 D CA 0.125 54.149 54.000 0.040 0.000 0.866 203 D CB 0.161 41.018 40.800 0.096 0.000 0.913 203 D HN 0.037 nan 8.370 nan 0.000 0.523 204 A N 0.823 123.609 122.820 -0.056 0.000 2.407 204 A HA 0.425 4.746 4.320 0.001 0.000 0.248 204 A C 0.588 178.149 177.584 -0.037 0.000 1.082 204 A CA -0.307 51.687 52.037 -0.072 0.000 0.785 204 A CB 0.188 19.147 19.000 -0.068 0.000 1.020 204 A HN 0.438 nan 8.150 nan 0.000 0.489 205 c N -0.346 118.234 118.600 -0.034 0.000 3.173 205 c HA 0.972 5.542 4.570 0.001 0.000 0.310 205 c C 0.858 174.915 174.090 -0.054 0.000 1.306 205 c CA -0.069 56.218 56.329 -0.070 0.000 1.426 205 c CB 0.825 43.303 42.510 -0.053 0.000 1.800 205 c HN 2.803 nan 8.230 nan 0.000 0.470 206 G N 0.657 109.391 108.800 -0.110 0.000 2.527 206 G HA2 -0.065 3.896 3.960 0.001 0.000 0.262 206 G HA3 -0.065 3.896 3.960 0.001 0.000 0.262 206 G C -0.610 174.304 174.900 0.025 0.000 1.153 206 G CA 0.122 45.229 45.100 0.011 0.000 0.954 206 G HN 1.959 nan 8.290 nan 0.000 0.552 207 V N 1.496 121.435 119.914 0.041 0.000 2.277 207 V HA 0.522 4.643 4.120 0.001 0.000 0.269 207 V C 0.710 176.813 176.094 0.016 0.000 1.036 207 V CA -0.455 61.859 62.300 0.024 0.000 0.821 207 V CB 0.974 32.809 31.823 0.021 0.000 1.052 207 V HN 0.720 nan 8.190 nan 0.000 0.462 208 V N 5.516 125.443 119.914 0.021 0.000 2.649 208 V HA 0.354 4.475 4.120 0.001 0.000 0.292 208 V C 0.043 176.142 176.094 0.008 0.000 1.055 208 V CA -0.257 62.086 62.300 0.072 0.000 1.023 208 V CB 1.613 33.536 31.823 0.166 0.000 0.992 208 V HN 0.918 nan 8.190 nan 0.000 0.480 209 Q N 2.268 122.085 119.800 0.029 0.000 2.394 209 Q HA 0.765 5.105 4.340 0.001 0.000 0.273 209 Q C -1.239 174.770 176.000 0.015 0.000 1.089 209 Q CA -0.472 55.233 55.803 -0.163 0.000 0.812 209 Q CB 2.841 31.380 28.738 -0.332 0.000 1.353 209 Q HN 0.542 nan 8.270 nan 0.000 0.438 210 V N 2.783 122.614 119.914 -0.138 0.000 2.760 210 V HA 0.565 4.686 4.120 0.001 0.000 0.309 210 V C -1.570 174.533 176.094 0.015 0.000 1.077 210 V CA -0.610 61.624 62.300 -0.110 0.000 0.910 210 V CB 1.921 33.364 31.823 -0.632 0.000 1.008 210 V HN 0.818 nan 8.190 nan 0.000 0.424 211 M N 7.547 127.244 119.600 0.162 0.000 2.055 211 M HA 0.478 4.959 4.480 0.001 0.000 0.346 211 M C -0.886 175.508 176.300 0.157 0.000 1.074 211 M CA -0.190 55.246 55.300 0.227 0.000 1.009 211 M CB 1.113 33.870 32.600 0.262 0.000 1.423 211 M HN 0.414 nan 8.290 nan 0.000 0.410 212 L N 1.604 122.891 121.223 0.107 0.000 2.379 212 L HA 0.361 4.701 4.340 0.001 0.000 0.269 212 L C 0.560 177.462 176.870 0.054 0.000 1.084 212 L CA -0.697 54.199 54.840 0.094 0.000 0.802 212 L CB 0.923 43.053 42.059 0.119 0.000 1.175 212 L HN 0.549 nan 8.230 nan 0.000 0.448 213 D N 1.276 121.707 120.400 0.052 0.000 2.371 213 D HA 0.030 4.671 4.640 0.001 0.000 0.256 213 D C 0.848 177.116 176.300 -0.053 0.000 1.193 213 D CA 0.157 54.163 54.000 0.010 0.000 0.881 213 D CB 1.943 42.763 40.800 0.032 0.000 1.143 213 D HN 0.701 nan 8.370 nan 0.000 0.473 214 G N 2.319 111.017 108.800 -0.171 0.000 2.511 214 G HA2 -0.131 3.830 3.960 0.001 0.000 0.217 214 G HA3 -0.131 3.830 3.960 0.001 0.000 0.217 214 G C 0.895 175.790 174.900 -0.008 0.000 1.133 214 G CA -0.080 44.807 45.100 -0.355 0.000 0.792 214 G HN 0.465 nan 8.290 nan 0.000 0.539 215 S N 0.807 116.528 115.700 0.035 0.000 3.456 215 S HA 0.505 4.976 4.470 0.001 0.000 0.229 215 S C -0.259 174.374 174.600 0.055 0.000 1.416 215 S CA 0.100 58.350 58.200 0.085 0.000 1.197 215 S CB -0.469 62.771 63.200 0.066 0.000 1.201 215 S HN 0.213 nan 8.310 nan 0.000 0.479 216 L N -0.232 121.028 121.223 0.061 0.000 2.540 216 L HA 0.465 4.806 4.340 0.001 0.000 0.256 216 L C 0.924 177.833 176.870 0.065 0.000 1.001 216 L CA -0.928 53.936 54.840 0.041 0.000 0.843 216 L CB 1.721 43.789 42.059 0.015 0.000 1.436 216 L HN 0.007 nan 8.230 nan 0.000 0.410 217 R N 0.463 120.994 120.500 0.051 0.000 2.119 217 R HA -0.034 4.307 4.340 0.001 0.000 0.222 217 R C -0.134 176.216 176.300 0.083 0.000 1.088 217 R CA 0.926 57.065 56.100 0.066 0.000 0.984 217 R CB 0.174 30.504 30.300 0.050 0.000 0.884 217 R HN 0.623 nan 8.270 nan 0.000 0.447 218 E N 0.182 120.428 120.200 0.078 0.000 3.037 218 E HA 0.224 4.575 4.350 0.001 0.000 0.220 218 E C -2.494 174.183 176.600 0.129 0.000 1.142 218 E CA -1.987 54.486 56.400 0.122 0.000 0.888 218 E CB 1.466 31.253 29.700 0.145 0.000 1.329 218 E HN -0.136 nan 8.360 nan 0.000 0.409 219 P HA -0.198 nan 4.420 nan 0.000 0.217 219 P C -0.137 177.289 177.300 0.211 0.000 1.158 219 P CA 1.053 64.234 63.100 0.136 0.000 0.887 219 P CB 0.071 31.849 31.700 0.131 0.000 0.792 220 F N -0.494 119.535 119.950 0.132 0.000 2.420 220 F HA 0.406 4.933 4.527 0.001 0.000 0.352 220 F C -0.452 175.493 175.800 0.242 0.000 1.108 220 F CA -0.865 57.241 58.000 0.177 0.000 1.162 220 F CB 0.240 39.331 39.000 0.151 0.000 1.118 220 F HN -0.171 nan 8.300 nan 0.000 0.510 221 Y N 6.355 126.225 120.300 -0.717 0.000 2.329 221 Y HA 0.318 4.869 4.550 0.001 0.000 0.328 221 Y C 0.626 176.068 175.900 -0.763 0.000 0.992 221 Y CA -1.377 56.395 58.100 -0.547 0.000 1.151 221 Y CB 1.527 39.829 38.460 -0.264 0.000 1.150 221 Y HN 0.672 nan 8.280 nan 0.000 0.450 222 K N 1.890 121.771 120.400 -0.865 0.000 2.442 222 K HA -0.108 4.213 4.320 0.001 0.000 0.198 222 K C 0.204 176.521 176.600 -0.471 0.000 1.044 222 K CA 1.127 57.065 56.287 -0.582 0.000 0.948 222 K CB 0.286 32.599 32.500 -0.312 0.000 0.762 222 K HN 0.509 nan 8.250 nan 0.000 0.472 223 D N 1.348 121.349 120.400 -0.664 0.000 2.970 223 D HA 0.048 4.689 4.640 0.001 0.000 0.282 223 D C -0.727 175.560 176.300 -0.021 0.000 1.291 223 D CA -0.019 53.771 54.000 -0.350 0.000 0.967 223 D CB 0.247 40.790 40.800 -0.428 0.000 1.017 223 D HN 0.123 nan 8.370 nan 0.000 0.512 224 S N -0.793 114.865 115.700 -0.071 0.000 2.929 224 S HA 0.275 4.746 4.470 0.001 0.000 0.311 224 S C 0.174 174.731 174.600 -0.072 0.000 1.213 224 S CA -0.550 57.623 58.200 -0.044 0.000 0.908 224 S CB 1.040 64.231 63.200 -0.015 0.000 1.287 224 S HN -0.049 nan 8.310 nan 0.000 0.594 225 T N 1.290 115.781 114.554 -0.106 0.000 3.467 225 T HA 0.446 4.797 4.350 0.001 0.000 0.232 225 T C -0.478 174.288 174.700 0.109 0.000 0.876 225 T CA 0.118 62.173 62.100 -0.075 0.000 0.939 225 T CB -1.295 67.412 68.868 -0.267 0.000 1.165 225 T HN 0.539 nan 8.240 nan 0.000 0.615 226 F N -0.505 119.380 119.950 -0.108 0.000 1.718 226 F HA 0.187 4.715 4.527 0.001 0.000 0.321 226 F C 1.874 177.649 175.800 -0.042 0.000 1.131 226 F CA 0.541 58.485 58.000 -0.094 0.000 1.246 226 F CB -0.461 38.511 39.000 -0.046 0.000 1.766 226 F HN 0.182 nan 8.300 nan 0.000 0.307 227 G N 1.069 109.771 108.800 -0.164 0.000 2.513 227 G HA2 -0.187 3.774 3.960 0.001 0.000 0.219 227 G HA3 -0.187 3.774 3.960 0.001 0.000 0.219 227 G C 1.317 176.133 174.900 -0.140 0.000 1.160 227 G CA 1.403 46.320 45.100 -0.304 0.000 0.767 227 G HN 0.432 nan 8.290 nan 0.000 0.571 228 S N -0.253 115.361 115.700 -0.142 0.000 2.183 228 S HA -0.012 4.459 4.470 0.001 0.000 0.189 228 S C 2.447 177.013 174.600 -0.056 0.000 1.420 228 S CA 1.154 59.291 58.200 -0.105 0.000 1.591 228 S CB -0.549 62.598 63.200 -0.088 0.000 0.525 228 S HN 0.666 nan 8.310 nan 0.000 0.388 229 V N 0.575 120.457 119.914 -0.053 0.000 2.469 229 V HA -0.186 3.934 4.120 0.001 0.000 0.251 229 V C 1.871 177.960 176.094 -0.009 0.000 1.064 229 V CA 2.104 64.397 62.300 -0.012 0.000 1.066 229 V CB -1.416 30.404 31.823 -0.004 0.000 0.667 229 V HN 0.443 nan 8.190 nan 0.000 0.461 230 E N 1.073 121.221 120.200 -0.088 0.000 2.045 230 E HA -0.239 4.112 4.350 0.001 0.000 0.212 230 E C 2.255 178.648 176.600 -0.345 0.000 1.039 230 E CA 2.133 58.409 56.400 -0.206 0.000 0.860 230 E CB -1.309 28.198 29.700 -0.321 0.000 0.776 230 E HN 0.466 nan 8.360 nan 0.000 0.467 231 V N -0.205 119.365 119.914 -0.573 0.000 2.332 231 V HA -0.244 3.877 4.120 0.001 0.000 0.248 231 V C 1.722 177.612 176.094 -0.339 0.000 1.055 231 V CA 1.798 63.755 62.300 -0.572 0.000 1.038 231 V CB -0.367 31.044 31.823 -0.687 0.000 0.651 231 V HN 0.298 nan 8.190 nan 0.000 0.450 232 F N 0.384 120.200 119.950 -0.223 0.000 2.748 232 F HA 0.069 4.596 4.527 0.001 0.000 0.299 232 F C 2.400 178.140 175.800 -0.100 0.000 1.154 232 F CA 1.177 59.095 58.000 -0.138 0.000 1.446 232 F CB -0.260 38.673 39.000 -0.111 0.000 1.112 232 F HN 0.138 nan 8.300 nan 0.000 0.584 233 S N -0.376 115.347 115.700 0.040 0.000 2.503 233 S HA 0.172 4.643 4.470 0.001 0.000 0.217 233 S C 0.790 175.392 174.600 0.004 0.000 0.999 233 S CA -0.152 58.068 58.200 0.033 0.000 0.914 233 S CB -0.121 63.104 63.200 0.042 0.000 0.782 233 S HN 0.077 nan 8.310 nan 0.000 0.520 234 L N 3.183 124.380 121.223 -0.044 0.000 2.562 234 L HA 0.095 4.435 4.340 0.001 0.000 0.271 234 L C 0.133 176.978 176.870 -0.041 0.000 1.167 234 L CA -0.247 54.567 54.840 -0.043 0.000 0.917 234 L CB -0.055 41.957 42.059 -0.078 0.000 1.187 234 L HN 0.078 nan 8.230 nan 0.000 0.482 235 D N 5.889 126.273 120.400 -0.027 0.000 2.336 235 D HA 0.147 4.788 4.640 0.001 0.000 0.249 235 D C -1.629 174.642 176.300 -0.048 0.000 1.213 235 D CA -1.663 52.321 54.000 -0.028 0.000 0.870 235 D CB 1.305 42.095 40.800 -0.016 0.000 1.076 235 D HN 0.196 nan 8.370 nan 0.000 0.483 236 P HA -0.109 nan 4.420 nan 0.000 0.223 236 P C 0.515 177.793 177.300 -0.038 0.000 1.144 236 P CA 0.708 63.784 63.100 -0.040 0.000 0.783 236 P CB 0.191 31.876 31.700 -0.025 0.000 0.771 237 N N -1.066 117.614 118.700 -0.034 0.000 2.463 237 N HA -0.011 4.730 4.740 0.001 0.000 0.181 237 N C 1.201 176.665 175.510 -0.078 0.000 1.078 237 N CA 0.847 53.884 53.050 -0.022 0.000 0.902 237 N CB 0.156 38.641 38.487 -0.003 0.000 0.970 237 N HN 0.332 nan 8.380 nan 0.000 0.451 238 K N -0.263 120.051 120.400 -0.143 0.000 2.380 238 K HA 0.220 4.541 4.320 0.001 0.000 0.200 238 K C 0.100 176.464 176.600 -0.394 0.000 1.201 238 K CA 0.142 56.304 56.287 -0.208 0.000 0.916 238 K CB 1.062 33.501 32.500 -0.101 0.000 1.187 238 K HN -0.175 nan 8.250 nan 0.000 0.498 239 V N 3.810 123.558 119.914 -0.277 0.000 2.368 239 V HA 0.064 4.185 4.120 0.001 0.000 0.266 239 V C 0.622 176.582 176.094 -0.223 0.000 1.045 239 V CA -0.277 61.883 62.300 -0.234 0.000 0.899 239 V CB 0.753 32.521 31.823 -0.091 0.000 1.006 239 V HN 0.336 nan 8.190 nan 0.000 0.470 240 H N 3.474 122.543 119.070 -0.001 0.000 2.525 240 H HA 0.246 4.803 4.556 0.001 0.000 0.275 240 H C 0.781 176.102 175.328 -0.011 0.000 0.984 240 H CA 0.407 56.451 56.048 -0.007 0.000 1.264 240 H CB 0.668 30.426 29.762 -0.006 0.000 1.432 240 H HN 0.547 nan 8.280 nan 0.000 0.549 241 K N 0.215 120.661 120.400 0.076 0.000 2.575 241 K HA 0.324 4.645 4.320 0.001 0.000 0.279 241 K C -2.129 174.469 176.600 -0.004 0.000 0.969 241 K CA -0.857 55.449 56.287 0.031 0.000 0.868 241 K CB 1.976 34.489 32.500 0.022 0.000 1.457 241 K HN 0.002 nan 8.250 nan 0.000 0.426 242 L N 2.877 124.086 121.223 -0.023 0.000 2.457 242 L HA 0.392 4.733 4.340 0.001 0.000 0.266 242 L C -1.379 175.373 176.870 -0.197 0.000 0.979 242 L CA -0.013 54.801 54.840 -0.042 0.000 0.857 242 L CB 1.700 43.801 42.059 0.070 0.000 1.213 242 L HN 0.705 nan 8.230 nan 0.000 0.418 243 Q N 3.801 123.392 119.800 -0.350 0.000 2.331 243 Q HA 0.791 5.132 4.340 0.001 0.000 0.257 243 Q C -0.832 174.727 176.000 -0.734 0.000 0.957 243 Q CA -0.269 55.168 55.803 -0.610 0.000 0.923 243 Q CB 1.546 29.855 28.738 -0.716 0.000 1.212 243 Q HN 0.839 nan 8.270 nan 0.000 0.443 244 A N 4.678 127.138 122.820 -0.600 0.000 2.290 244 A HA 0.488 4.809 4.320 0.001 0.000 0.310 244 A C -1.369 176.013 177.584 -0.337 0.000 1.202 244 A CA -0.548 51.270 52.037 -0.365 0.000 0.837 244 A CB 0.559 19.512 19.000 -0.078 0.000 1.139 244 A HN 0.794 nan 8.150 nan 0.000 0.509 245 W N 3.427 124.692 121.300 -0.058 0.000 2.322 245 W HA 0.384 5.045 4.660 0.001 0.000 0.321 245 W C -0.775 175.693 176.519 -0.085 0.000 0.991 245 W CA -0.914 56.389 57.345 -0.071 0.000 1.448 245 W CB 1.309 30.733 29.460 -0.060 0.000 1.239 245 W HN 0.389 nan 8.180 nan 0.000 0.399 246 V N 5.728 125.699 119.914 0.095 0.000 2.364 246 V HA 0.039 4.159 4.120 0.001 0.000 0.252 246 V C 0.611 176.559 176.094 -0.243 0.000 1.075 246 V CA 0.337 62.602 62.300 -0.059 0.000 1.033 246 V CB -0.421 31.374 31.823 -0.047 0.000 1.116 246 V HN 0.299 nan 8.190 nan 0.000 0.488 247 M N 5.543 125.006 119.600 -0.227 0.000 2.188 247 M HA 0.481 4.962 4.480 0.001 0.000 0.357 247 M C -0.012 176.052 176.300 -0.394 0.000 1.204 247 M CA -0.176 54.962 55.300 -0.271 0.000 1.095 247 M CB 0.902 33.434 32.600 -0.112 0.000 1.604 247 M HN 0.588 nan 8.290 nan 0.000 0.464 256 N N 0.688 119.397 118.700 0.015 0.000 2.329 256 N HA 0.397 5.137 4.740 0.001 0.000 0.237 256 N C 0.701 176.333 175.510 0.204 0.000 1.258 256 N CA 0.707 53.838 53.050 0.135 0.000 0.866 256 N CB 0.652 39.216 38.487 0.128 0.000 1.102 256 N HN 0.946 nan 8.380 nan 0.000 0.440 257 A N 0.324 123.301 122.820 0.262 0.000 2.340 257 A HA 0.093 4.413 4.320 0.001 0.000 0.213 257 A C 1.766 179.443 177.584 0.154 0.000 1.299 257 A CA -0.251 51.904 52.037 0.195 0.000 0.994 257 A CB -0.258 18.858 19.000 0.193 0.000 1.132 257 A HN 0.721 nan 8.150 nan 0.000 0.519 258 c N 1.330 120.021 118.600 0.151 0.000 2.409 258 c HA -0.046 4.525 4.570 0.001 0.000 0.288 258 c C 2.461 176.633 174.090 0.137 0.000 1.395 258 c CA 1.705 58.119 56.329 0.141 0.000 1.792 258 c CB -1.150 41.428 42.510 0.115 0.000 1.847 258 c HN 0.718 nan 8.230 nan 0.000 0.534 259 S N -0.337 115.432 115.700 0.116 0.000 2.602 259 S HA 0.151 4.622 4.470 0.001 0.000 0.240 259 S C 0.444 175.094 174.600 0.083 0.000 0.992 259 S CA -0.034 58.222 58.200 0.094 0.000 0.971 259 S CB -0.260 62.988 63.200 0.080 0.000 0.855 259 S HN 0.610 nan 8.310 nan 0.000 0.481 260 S N 1.748 117.505 115.700 0.094 0.000 2.645 260 S HA 0.365 4.835 4.470 0.001 0.000 0.266 260 S C 1.273 175.917 174.600 0.074 0.000 1.258 260 S CA 0.007 58.260 58.200 0.087 0.000 0.990 260 S CB 0.966 64.230 63.200 0.105 0.000 0.967 260 S HN 0.490 nan 8.310 nan 0.000 0.556 261 S N -0.100 115.642 115.700 0.069 0.000 2.507 261 S HA -0.085 4.386 4.470 0.001 0.000 0.235 261 S C 1.778 176.423 174.600 0.076 0.000 0.988 261 S CA 0.875 59.110 58.200 0.058 0.000 0.944 261 S CB -0.728 62.505 63.200 0.056 0.000 0.762 261 S HN 0.741 nan 8.310 nan 0.000 0.526 262 S N 1.515 117.282 115.700 0.111 0.000 2.348 262 S HA 0.174 4.645 4.470 0.001 0.000 0.219 262 S C 1.713 176.399 174.600 0.144 0.000 1.033 262 S CA 0.706 59.011 58.200 0.176 0.000 0.974 262 S CB -0.529 62.800 63.200 0.215 0.000 0.868 262 S HN 0.572 nan 8.310 nan 0.000 0.459 263 L N 2.123 123.404 121.223 0.097 0.000 2.291 263 L HA 0.025 4.366 4.340 0.001 0.000 0.214 263 L C 2.511 179.302 176.870 -0.132 0.000 1.120 263 L CA 0.683 55.527 54.840 0.006 0.000 0.799 263 L CB -0.518 41.618 42.059 0.128 0.000 0.925 263 L HN 0.434 nan 8.230 nan 0.000 0.446 264 N N 0.584 119.249 118.700 -0.059 0.000 2.289 264 N HA -0.246 4.494 4.740 0.001 0.000 0.184 264 N C 1.698 177.110 175.510 -0.164 0.000 1.016 264 N CA 1.328 54.320 53.050 -0.096 0.000 0.872 264 N CB 0.255 38.726 38.487 -0.026 0.000 0.973 264 N HN 0.470 nan 8.380 nan 0.000 0.433 265 E N 0.129 120.252 120.200 -0.129 0.000 2.076 265 E HA -0.048 4.303 4.350 0.001 0.000 0.190 265 E C 2.148 178.559 176.600 -0.315 0.000 0.979 265 E CA 0.103 56.427 56.400 -0.126 0.000 0.807 265 E CB 0.021 29.739 29.700 0.030 0.000 0.761 265 E HN 0.252 nan 8.360 nan 0.000 0.454 266 L N 1.417 122.316 121.223 -0.540 0.000 1.976 266 L HA -0.199 4.142 4.340 0.001 0.000 0.209 266 L C 2.598 178.944 176.870 -0.874 0.000 1.071 266 L CA 1.876 56.176 54.840 -0.900 0.000 0.746 266 L CB -0.526 40.910 42.059 -1.038 0.000 0.890 266 L HN 0.150 nan 8.230 nan 0.000 0.432 267 K N -0.237 119.463 120.400 -1.167 0.000 2.089 267 K HA -0.269 4.052 4.320 0.001 0.000 0.210 267 K C 2.059 178.251 176.600 -0.679 0.000 1.048 267 K CA 2.186 57.574 56.287 -1.498 0.000 0.926 267 K CB -0.138 31.716 32.500 -1.077 0.000 0.714 267 K HN 0.340 nan 8.250 nan 0.000 0.448 268 M N 0.298 119.632 119.600 -0.442 0.000 2.099 268 M HA -0.129 4.352 4.480 0.001 0.000 0.262 268 M C 2.207 178.349 176.300 -0.263 0.000 1.067 268 M CA 1.498 56.637 55.300 -0.269 0.000 1.124 268 M CB -0.267 32.225 32.600 -0.179 0.000 1.353 268 M HN 0.162 nan 8.290 nan 0.000 0.410 269 I N -0.476 119.903 120.570 -0.318 0.000 2.226 269 I HA -0.252 3.919 4.170 0.001 0.000 0.245 269 I C 2.300 178.187 176.117 -0.383 0.000 1.100 269 I CA 1.086 62.171 61.300 -0.358 0.000 1.374 269 I CB -0.483 37.242 38.000 -0.458 0.000 1.057 269 I HN 0.089 nan 8.210 nan 0.000 0.413 270 V N 0.320 120.011 119.914 -0.372 0.000 2.323 270 V HA -0.242 3.879 4.120 0.001 0.000 0.244 270 V C 2.437 178.435 176.094 -0.160 0.000 1.041 270 V CA 1.659 63.806 62.300 -0.255 0.000 1.025 270 V CB -0.659 31.068 31.823 -0.160 0.000 0.656 270 V HN 0.441 nan 8.190 nan 0.000 0.451 271 Q N -0.017 119.690 119.800 -0.154 0.000 2.050 271 Q HA -0.224 4.117 4.340 0.001 0.000 0.202 271 Q C 2.260 178.209 176.000 -0.085 0.000 0.980 271 Q CA 1.442 57.195 55.803 -0.082 0.000 0.840 271 Q CB -0.234 28.459 28.738 -0.076 0.000 0.898 271 Q HN 0.581 nan 8.270 nan 0.000 0.424 272 K N 0.394 120.726 120.400 -0.114 0.000 2.362 272 K HA -0.069 4.251 4.320 0.001 0.000 0.200 272 K C 1.470 178.017 176.600 -0.088 0.000 1.046 272 K CA 0.565 56.798 56.287 -0.090 0.000 0.952 272 K CB 0.051 32.496 32.500 -0.091 0.000 0.753 272 K HN 0.071 nan 8.250 nan 0.000 0.466 273 R N 0.912 121.339 120.500 -0.121 0.000 2.391 273 R HA 0.031 4.372 4.340 0.001 0.000 0.249 273 R C -0.151 176.107 176.300 -0.069 0.000 0.957 273 R CA -0.095 55.938 56.100 -0.112 0.000 1.093 273 R CB -0.216 29.975 30.300 -0.182 0.000 1.156 273 R HN 0.159 nan 8.270 nan 0.000 0.526 274 N N 0.890 119.560 118.700 -0.050 0.000 2.758 274 N HA -0.177 4.564 4.740 0.001 0.000 0.248 274 N C -1.250 174.256 175.510 -0.007 0.000 1.076 274 N CA 0.931 53.968 53.050 -0.021 0.000 0.696 274 N CB -0.602 37.879 38.487 -0.011 0.000 0.979 274 N HN 0.222 nan 8.380 nan 0.000 0.550 275 M N 0.519 120.110 119.600 -0.014 0.000 2.393 275 M HA 0.429 4.909 4.480 0.001 0.000 0.299 275 M C 0.142 176.462 176.300 0.033 0.000 1.103 275 M CA -0.843 54.463 55.300 0.010 0.000 0.910 275 M CB 1.799 34.391 32.600 -0.014 0.000 1.659 275 M HN -0.027 nan 8.290 nan 0.000 0.445 276 I N 2.097 122.695 120.570 0.047 0.000 2.692 276 I HA 0.070 4.240 4.170 0.001 0.000 0.284 276 I C -0.780 175.390 176.117 0.088 0.000 1.159 276 I CA 0.362 61.693 61.300 0.052 0.000 1.423 276 I CB 0.316 38.331 38.000 0.024 0.000 1.380 276 I HN 0.491 nan 8.210 nan 0.000 0.580 277 F N 6.147 126.058 119.950 -0.065 0.000 2.493 277 F HA 0.729 5.257 4.527 0.001 0.000 0.329 277 F C -0.454 175.299 175.800 -0.078 0.000 1.126 277 F CA -0.577 57.372 58.000 -0.085 0.000 0.937 277 F CB 1.272 40.214 39.000 -0.097 0.000 1.146 277 F HN 0.435 nan 8.300 nan 0.000 0.442 278 A N 4.728 126.968 122.820 -0.967 0.000 2.414 278 A HA 0.749 5.070 4.320 0.001 0.000 0.306 278 A C -1.725 175.258 177.584 -1.000 0.000 1.054 278 A CA -0.638 50.943 52.037 -0.761 0.000 0.724 278 A CB 1.298 20.064 19.000 -0.390 0.000 1.267 278 A HN 0.953 nan 8.150 nan 0.000 0.418 279 c N 2.451 120.673 118.600 -0.631 0.000 2.481 279 c HA 0.763 5.333 4.570 0.001 0.000 0.324 279 c C -0.979 173.040 174.090 -0.119 0.000 1.170 279 c CA -0.135 55.964 56.329 -0.384 0.000 1.361 279 c CB 0.337 42.715 42.510 -0.220 0.000 1.977 279 c HN 0.830 nan 8.230 nan 0.000 0.459 280 V N 5.062 124.974 119.914 -0.003 0.000 2.914 280 V HA 0.567 4.688 4.120 0.001 0.000 0.314 280 V C -0.774 175.398 176.094 0.129 0.000 1.084 280 V CA -0.426 61.944 62.300 0.118 0.000 0.963 280 V CB 2.236 34.211 31.823 0.252 0.000 1.025 280 V HN 0.793 nan 8.190 nan 0.000 0.432 281 D N 2.909 123.355 120.400 0.077 0.000 2.349 281 D HA 0.398 5.039 4.640 0.001 0.000 0.232 281 D C -0.808 175.399 176.300 -0.156 0.000 1.071 281 D CA -0.231 53.767 54.000 -0.004 0.000 0.832 281 D CB 1.490 42.331 40.800 0.070 0.000 1.086 281 D HN 0.463 nan 8.370 nan 0.000 0.504 282 N N 1.575 120.115 118.700 -0.266 0.000 2.471 282 N HA 0.488 5.228 4.740 0.001 0.000 0.288 282 N C -0.812 174.372 175.510 -0.542 0.000 1.220 282 N CA -0.276 52.600 53.050 -0.290 0.000 0.893 282 N CB 1.599 39.975 38.487 -0.184 0.000 1.256 282 N HN 0.333 nan 8.380 nan 0.000 0.534 283 Y N 0.000 120.336 120.300 0.061 0.000 2.660 283 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 283 Y CA 0.000 58.138 58.100 0.063 0.000 1.940 283 Y CB 0.000 38.490 38.460 0.051 0.000 1.050 283 Y HN 0.000 nan 8.280 nan 0.000 0.758