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 2zc4_1_D DATA FIRST_RESID 73 DATA SEQUENCE PAKRGTIYDR NGVPIAEDAT SYNVYAVIDX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX EESYVREQLS QPNLKQVSFG AKGNGITYAN MMSIKKEXXX DATA SEQUENCE AEVKGIDFTT SPNRSYPNGQ FASSFIGLAQ LHENEDGSKS LLGTSGMESS DATA SEQUENCE LNSILAGTDG 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 73 P HA 0.000 nan 4.420 nan 0.000 0.216 73 P C 0.000 177.368 177.300 0.113 0.000 1.155 73 P CA 0.000 63.167 63.100 0.111 0.000 0.800 73 P CB 0.000 31.798 31.700 0.164 0.000 0.726 74 A N 3.026 125.895 122.820 0.081 0.000 2.454 74 A HA 0.374 4.693 4.320 -0.001 0.000 0.260 74 A C 0.432 178.044 177.584 0.048 0.000 1.106 74 A CA -0.163 51.909 52.037 0.058 0.000 0.780 74 A CB 0.383 19.404 19.000 0.035 0.000 1.044 74 A HN 0.438 nan 8.150 nan 0.000 0.498 75 K N 1.492 121.901 120.400 0.016 0.000 2.326 75 K HA 0.088 4.407 4.320 -0.001 0.000 0.275 75 K C 0.383 176.948 176.600 -0.059 0.000 1.018 75 K CA -0.126 56.131 56.287 -0.050 0.000 0.962 75 K CB 0.608 32.996 32.500 -0.187 0.000 0.953 75 K HN 0.772 nan 8.250 nan 0.000 0.475 76 R N 1.430 121.887 120.500 -0.072 0.000 2.298 76 R HA 0.091 4.430 4.340 -0.001 0.000 0.310 76 R C 0.149 176.388 176.300 -0.101 0.000 1.068 76 R CA -0.171 55.885 56.100 -0.073 0.000 0.957 76 R CB 0.592 30.847 30.300 -0.074 0.000 1.003 76 R HN 0.793 nan 8.270 nan 0.000 0.454 77 G N 2.465 111.217 108.800 -0.080 0.000 2.562 77 G HA2 -0.057 3.903 3.960 -0.001 0.000 0.233 77 G HA3 -0.057 3.903 3.960 -0.001 0.000 0.233 77 G C -0.479 174.333 174.900 -0.146 0.000 1.266 77 G CA -0.195 44.854 45.100 -0.085 0.000 0.852 77 G HN 0.584 nan 8.290 nan 0.000 0.581 78 T N 1.402 115.836 114.554 -0.199 0.000 2.856 78 T HA 0.327 4.676 4.350 -0.001 0.000 0.292 78 T C 0.620 175.093 174.700 -0.379 0.000 0.980 78 T CA 0.038 61.896 62.100 -0.402 0.000 1.091 78 T CB 0.867 69.299 68.868 -0.726 0.000 0.936 78 T HN 0.291 nan 8.240 nan 0.000 0.503 79 I N 3.884 124.251 120.570 -0.339 0.000 2.301 79 I HA 0.274 4.444 4.170 -0.001 0.000 0.292 79 I C -0.620 175.359 176.117 -0.230 0.000 1.046 79 I CA -0.443 60.744 61.300 -0.188 0.000 1.282 79 I CB 0.210 38.161 38.000 -0.082 0.000 1.409 79 I HN 0.552 nan 8.210 nan 0.000 0.484 80 Y N 4.452 124.750 120.300 -0.003 0.000 2.496 80 Y HA 0.262 4.811 4.550 -0.001 0.000 0.331 80 Y C 0.571 176.497 175.900 0.042 0.000 1.140 80 Y CA -0.931 57.170 58.100 0.002 0.000 1.166 80 Y CB 0.850 39.307 38.460 -0.004 0.000 1.249 80 Y HN 0.565 nan 8.280 nan 0.000 0.479 81 D N 0.703 121.251 120.400 0.247 0.000 2.414 81 D HA 0.047 4.686 4.640 -0.001 0.000 0.251 81 D C 1.013 177.403 176.300 0.150 0.000 1.252 81 D CA -0.469 53.650 54.000 0.199 0.000 0.999 81 D CB 0.556 41.476 40.800 0.200 0.000 1.093 81 D HN 0.725 nan 8.370 nan 0.000 0.515 82 R N -0.271 120.298 120.500 0.114 0.000 2.200 82 R HA -0.083 4.257 4.340 -0.001 0.000 0.234 82 R C 0.258 176.578 176.300 0.033 0.000 1.127 82 R CA 1.033 57.175 56.100 0.070 0.000 0.989 82 R CB -0.578 29.759 30.300 0.063 0.000 0.869 82 R HN 0.271 nan 8.270 nan 0.000 0.459 83 N N 0.127 118.846 118.700 0.032 0.000 2.328 83 N HA 0.123 4.863 4.740 -0.001 0.000 0.247 83 N C 0.284 175.767 175.510 -0.045 0.000 1.165 83 N CA 0.644 53.690 53.050 -0.006 0.000 0.873 83 N CB 1.517 40.009 38.487 0.009 0.000 1.125 83 N HN 0.520 nan 8.380 nan 0.000 0.513 84 G N 0.180 108.935 108.800 -0.074 0.000 2.162 84 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.260 84 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.260 84 G C 0.078 175.010 174.900 0.053 0.000 0.976 84 G CA 0.136 45.095 45.100 -0.235 0.000 0.655 84 G HN 0.218 nan 8.290 nan 0.000 0.533 85 V N 2.156 122.143 119.914 0.122 0.000 2.421 85 V HA 0.327 4.446 4.120 -0.001 0.000 0.271 85 V C -1.380 174.821 176.094 0.178 0.000 1.031 85 V CA -1.082 61.293 62.300 0.126 0.000 1.032 85 V CB 0.820 32.680 31.823 0.061 0.000 1.009 85 V HN 0.169 nan 8.190 nan 0.000 0.477 86 P HA 0.309 nan 4.420 nan 0.000 0.271 86 P C 0.484 177.690 177.300 -0.156 0.000 1.216 86 P CA 0.074 63.154 63.100 -0.035 0.000 0.771 86 P CB 1.053 32.694 31.700 -0.098 0.000 0.864 87 I N 1.189 121.640 120.570 -0.198 0.000 3.443 87 I HA 0.231 4.400 4.170 -0.001 0.000 0.277 87 I C 0.661 176.680 176.117 -0.164 0.000 1.169 87 I CA 0.373 61.558 61.300 -0.191 0.000 1.419 87 I CB 0.245 38.227 38.000 -0.029 0.000 1.331 87 I HN 0.267 nan 8.210 nan 0.000 0.458 88 A N 2.150 124.824 122.820 -0.244 0.000 2.411 88 A HA 0.606 4.925 4.320 -0.001 0.000 0.285 88 A C -0.858 176.472 177.584 -0.422 0.000 1.129 88 A CA -0.406 51.385 52.037 -0.411 0.000 0.736 88 A CB 0.512 19.350 19.000 -0.271 0.000 1.186 88 A HN 0.281 nan 8.150 nan 0.000 0.445 89 E N 1.977 121.914 120.200 -0.438 0.000 2.293 89 E HA 0.385 4.735 4.350 -0.001 0.000 0.270 89 E C -1.471 174.953 176.600 -0.293 0.000 0.879 89 E CA -0.973 55.221 56.400 -0.343 0.000 0.756 89 E CB 1.875 31.398 29.700 -0.296 0.000 1.208 89 E HN 0.338 nan 8.360 nan 0.000 0.428 90 D N 2.091 122.350 120.400 -0.235 0.000 2.389 90 D HA 0.119 4.758 4.640 -0.001 0.000 0.263 90 D C -0.579 175.622 176.300 -0.166 0.000 1.255 90 D CA 0.207 54.094 54.000 -0.188 0.000 0.914 90 D CB 0.853 41.552 40.800 -0.168 0.000 1.116 90 D HN 0.563 nan 8.370 nan 0.000 0.502 91 A N 3.670 126.402 122.820 -0.147 0.000 3.041 91 A HA 0.244 4.563 4.320 -0.001 0.000 0.307 91 A C 0.530 178.048 177.584 -0.111 0.000 1.116 91 A CA -0.574 51.395 52.037 -0.112 0.000 1.001 91 A CB 0.047 18.986 19.000 -0.102 0.000 1.112 91 A HN 0.410 nan 8.150 nan 0.000 0.556 92 T N 2.133 116.603 114.554 -0.140 0.000 2.901 92 T HA 0.388 4.738 4.350 -0.001 0.000 0.301 92 T C 0.814 175.293 174.700 -0.367 0.000 1.012 92 T CA 0.620 62.568 62.100 -0.252 0.000 1.135 92 T CB 0.774 69.471 68.868 -0.285 0.000 0.936 92 T HN 0.708 nan 8.240 nan 0.000 0.539 93 S N 2.194 117.642 115.700 -0.420 0.000 2.681 93 S HA 0.770 5.239 4.470 -0.001 0.000 0.299 93 S C -1.316 172.926 174.600 -0.597 0.000 1.113 93 S CA -0.845 57.141 58.200 -0.356 0.000 1.013 93 S CB 0.858 63.996 63.200 -0.103 0.000 1.076 93 S HN 0.587 nan 8.310 nan 0.000 0.534 94 Y N -0.303 120.062 120.300 0.108 0.000 2.633 94 Y HA 0.588 5.138 4.550 -0.001 0.000 0.339 94 Y C -0.044 176.010 175.900 0.257 0.000 1.045 94 Y CA -1.159 57.045 58.100 0.175 0.000 1.098 94 Y CB 1.660 40.194 38.460 0.123 0.000 1.296 94 Y HN 0.641 nan 8.280 nan 0.000 0.494 95 N N 0.266 119.273 118.700 0.512 0.000 2.258 95 N HA 0.413 5.152 4.740 -0.001 0.000 0.299 95 N C -1.637 174.053 175.510 0.300 0.000 1.047 95 N CA -0.601 52.657 53.050 0.347 0.000 0.814 95 N CB 2.827 41.428 38.487 0.190 0.000 1.413 95 N HN 0.411 nan 8.380 nan 0.000 0.478 96 V N 3.052 123.043 119.914 0.128 0.000 2.539 96 V HA 0.656 4.776 4.120 -0.001 0.000 0.292 96 V C -1.315 174.900 176.094 0.203 0.000 1.045 96 V CA -0.091 62.102 62.300 -0.177 0.000 0.945 96 V CB 0.387 32.107 31.823 -0.172 0.000 0.993 96 V HN 0.716 nan 8.190 nan 0.000 0.464 97 Y N 3.860 124.109 120.300 -0.085 0.000 2.592 97 Y HA 0.852 5.401 4.550 -0.001 0.000 0.334 97 Y C -0.873 175.092 175.900 0.109 0.000 1.136 97 Y CA -0.957 57.184 58.100 0.067 0.000 1.042 97 Y CB 1.033 39.466 38.460 -0.046 0.000 1.325 97 Y HN 0.851 nan 8.280 nan 0.000 0.457 98 A N 1.926 124.771 122.820 0.042 0.000 2.386 98 A HA 0.790 5.110 4.320 -0.001 0.000 0.311 98 A C -1.857 175.671 177.584 -0.094 0.000 1.068 98 A CA -0.879 51.121 52.037 -0.062 0.000 0.743 98 A CB 1.612 20.741 19.000 0.214 0.000 1.258 98 A HN 0.853 nan 8.150 nan 0.000 0.429 99 V N 3.871 123.708 119.914 -0.129 0.000 2.328 99 V HA 0.211 4.330 4.120 -0.001 0.000 0.278 99 V C 0.971 177.046 176.094 -0.031 0.000 1.021 99 V CA -0.073 62.192 62.300 -0.059 0.000 0.838 99 V CB 0.810 32.599 31.823 -0.056 0.000 0.999 99 V HN 0.832 nan 8.190 nan 0.000 0.447 100 I N -0.338 120.222 120.570 -0.016 0.000 3.684 100 I HA 0.281 4.451 4.170 -0.001 0.000 0.304 100 I C 0.737 176.849 176.117 -0.010 0.000 1.278 100 I CA 0.295 61.589 61.300 -0.011 0.000 1.272 100 I CB 0.027 38.021 38.000 -0.010 0.000 1.029 100 I HN 0.462 nan 8.210 nan 0.000 0.458 134 E N 0.755 120.990 120.200 0.059 0.000 2.150 134 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 134 E C 1.707 178.351 176.600 0.073 0.000 0.985 134 E CA 1.612 58.043 56.400 0.051 0.000 0.814 134 E CB 0.355 30.071 29.700 0.027 0.000 0.752 134 E HN 0.272 nan 8.360 nan 0.000 0.466 135 S N -0.502 115.250 115.700 0.086 0.000 2.402 135 S HA -0.200 4.269 4.470 -0.001 0.000 0.229 135 S C 1.919 176.592 174.600 0.121 0.000 1.021 135 S CA 0.785 59.036 58.200 0.086 0.000 0.974 135 S CB -0.530 62.718 63.200 0.079 0.000 0.800 135 S HN 0.438 nan 8.310 nan 0.000 0.484 136 Y N 2.356 122.682 120.300 0.044 0.000 2.314 136 Y HA 0.014 4.563 4.550 -0.001 0.000 0.293 136 Y C 2.307 178.279 175.900 0.120 0.000 1.129 136 Y CA 0.966 59.111 58.100 0.075 0.000 1.201 136 Y CB -0.265 38.242 38.460 0.078 0.000 0.999 136 Y HN 0.130 nan 8.280 nan 0.000 0.541 137 V N 0.394 120.433 119.914 0.209 0.000 2.287 137 V HA -0.329 3.791 4.120 -0.001 0.000 0.248 137 V C 2.267 178.428 176.094 0.111 0.000 1.053 137 V CA 2.388 64.774 62.300 0.145 0.000 1.027 137 V CB -0.542 31.302 31.823 0.034 0.000 0.646 137 V HN 0.322 nan 8.190 nan 0.000 0.447 138 R N -0.443 120.089 120.500 0.053 0.000 2.080 138 R HA -0.046 4.294 4.340 -0.001 0.000 0.222 138 R C 2.361 178.656 176.300 -0.008 0.000 1.107 138 R CA 1.028 57.144 56.100 0.026 0.000 0.980 138 R CB -0.236 30.074 30.300 0.017 0.000 0.879 138 R HN 0.578 nan 8.270 nan 0.000 0.439 139 E N 0.496 120.671 120.200 -0.043 0.000 2.085 139 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 139 E C 2.114 178.636 176.600 -0.131 0.000 0.994 139 E CA 1.090 57.436 56.400 -0.090 0.000 0.801 139 E CB 0.118 29.744 29.700 -0.123 0.000 0.743 139 E HN 0.268 nan 8.360 nan 0.000 0.453 140 Q N 0.124 119.819 119.800 -0.175 0.000 2.046 140 Q HA -0.096 4.243 4.340 -0.001 0.000 0.200 140 Q C 2.391 178.323 176.000 -0.113 0.000 0.975 140 Q CA 0.972 56.653 55.803 -0.204 0.000 0.836 140 Q CB -0.182 28.396 28.738 -0.267 0.000 0.896 140 Q HN 0.365 nan 8.270 nan 0.000 0.428 141 L N 0.462 121.676 121.223 -0.015 0.000 2.376 141 L HA -0.057 4.282 4.340 -0.001 0.000 0.219 141 L C 1.933 178.790 176.870 -0.021 0.000 1.133 141 L CA 0.556 55.397 54.840 0.003 0.000 0.816 141 L CB -0.104 41.991 42.059 0.060 0.000 0.933 141 L HN 0.007 nan 8.230 nan 0.000 0.449 142 S N -1.341 114.340 115.700 -0.032 0.000 2.593 142 S HA 0.026 4.496 4.470 -0.001 0.000 0.217 142 S C 0.622 175.197 174.600 -0.041 0.000 0.966 142 S CA -0.060 58.122 58.200 -0.031 0.000 0.914 142 S CB -0.117 63.067 63.200 -0.027 0.000 0.776 142 S HN 0.405 nan 8.310 nan 0.000 0.523 143 Q N 2.535 122.301 119.800 -0.057 0.000 2.255 143 Q HA 0.117 4.457 4.340 -0.001 0.000 0.280 143 Q C -2.441 173.533 176.000 -0.043 0.000 1.068 143 Q CA -1.106 54.662 55.803 -0.059 0.000 0.911 143 Q CB -0.006 28.683 28.738 -0.080 0.000 1.157 143 Q HN 0.169 nan 8.270 nan 0.000 0.380 144 P HA 0.022 nan 4.420 nan 0.000 0.271 144 P C -0.358 176.926 177.300 -0.027 0.000 1.218 144 P CA -0.113 62.971 63.100 -0.027 0.000 0.780 144 P CB 0.646 32.332 31.700 -0.022 0.000 0.901 145 N N -0.831 117.856 118.700 -0.022 0.000 2.936 145 N HA -0.163 4.577 4.740 -0.001 0.000 0.236 145 N C -0.674 174.823 175.510 -0.022 0.000 0.930 145 N CA 0.842 53.881 53.050 -0.020 0.000 0.966 145 N CB -1.439 37.037 38.487 -0.018 0.000 1.090 145 N HN 0.386 nan 8.380 nan 0.000 0.592 146 L N 1.247 122.453 121.223 -0.028 0.000 2.295 146 L HA 0.239 4.578 4.340 -0.001 0.000 0.285 146 L C 1.598 178.454 176.870 -0.023 0.000 1.035 146 L CA -0.463 54.359 54.840 -0.030 0.000 0.806 146 L CB 1.320 43.351 42.059 -0.046 0.000 1.214 146 L HN -0.071 nan 8.230 nan 0.000 0.426 147 K N 1.747 122.138 120.400 -0.014 0.000 2.021 147 K HA -0.032 4.288 4.320 -0.001 0.000 0.205 147 K C 0.155 176.758 176.600 0.006 0.000 1.047 147 K CA 0.932 57.218 56.287 -0.002 0.000 0.943 147 K CB 0.130 32.633 32.500 0.006 0.000 0.725 147 K HN 0.584 nan 8.250 nan 0.000 0.439 148 Q N 0.761 120.568 119.800 0.013 0.000 2.365 148 Q HA 0.541 4.881 4.340 -0.001 0.000 0.269 148 Q C -1.090 174.905 176.000 -0.009 0.000 1.061 148 Q CA -0.821 55.011 55.803 0.049 0.000 0.816 148 Q CB 2.485 31.309 28.738 0.142 0.000 1.325 148 Q HN -0.181 nan 8.270 nan 0.000 0.446 149 V N 1.371 121.256 119.914 -0.048 0.000 2.789 149 V HA 0.473 4.593 4.120 -0.001 0.000 0.311 149 V C -0.442 175.413 176.094 -0.398 0.000 1.073 149 V CA -0.508 61.656 62.300 -0.226 0.000 0.921 149 V CB 2.137 33.784 31.823 -0.294 0.000 1.009 149 V HN 0.969 nan 8.190 nan 0.000 0.426 150 S N 2.437 117.867 115.700 -0.451 0.000 2.768 150 S HA 0.748 5.217 4.470 -0.001 0.000 0.300 150 S C -0.694 173.456 174.600 -0.750 0.000 1.122 150 S CA -0.313 57.621 58.200 -0.443 0.000 0.995 150 S CB 1.111 64.232 63.200 -0.132 0.000 1.195 150 S HN 0.549 nan 8.310 nan 0.000 0.547 151 F N 0.952 120.993 119.950 0.150 0.000 2.677 151 F HA 0.494 5.021 4.527 0.000 0.000 0.388 151 F C 1.041 177.012 175.800 0.285 0.000 1.400 151 F CA 0.068 58.241 58.000 0.288 0.000 1.162 151 F CB 0.234 39.350 39.000 0.194 0.000 1.135 151 F HN 0.929 nan 8.300 nan 0.000 0.516 152 G N 1.242 110.239 108.800 0.328 0.000 2.698 152 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.233 152 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.233 152 G C 0.981 175.924 174.900 0.072 0.000 1.352 152 G CA -0.122 45.079 45.100 0.167 0.000 0.879 152 G HN 0.642 nan 8.290 nan 0.000 0.567 153 A N -1.086 121.738 122.820 0.006 0.000 2.014 153 A HA 0.102 4.422 4.320 -0.001 0.000 0.218 153 A C 2.317 179.906 177.584 0.007 0.000 1.163 153 A CA 2.290 54.331 52.037 0.007 0.000 0.652 153 A CB -0.323 18.671 19.000 -0.009 0.000 0.808 153 A HN 0.567 nan 8.150 nan 0.000 0.449 154 K N -0.353 120.033 120.400 -0.023 0.000 2.097 154 K HA -0.097 4.223 4.320 -0.001 0.000 0.205 154 K C 1.790 178.416 176.600 0.043 0.000 1.050 154 K CA 1.199 57.480 56.287 -0.009 0.000 0.938 154 K CB -0.662 31.805 32.500 -0.055 0.000 0.718 154 K HN 0.453 nan 8.250 nan 0.000 0.442 155 G N 1.482 110.332 108.800 0.083 0.000 3.061 155 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.208 155 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.208 155 G C 0.316 175.305 174.900 0.149 0.000 1.175 155 G CA -0.163 45.019 45.100 0.136 0.000 0.812 155 G HN 0.164 nan 8.290 nan 0.000 0.523 156 N N 0.167 118.932 118.700 0.108 0.000 2.361 156 N HA 0.442 5.182 4.740 -0.001 0.000 0.302 156 N C 0.702 176.262 175.510 0.084 0.000 1.074 156 N CA 0.382 53.491 53.050 0.099 0.000 0.850 156 N CB 1.767 40.294 38.487 0.067 0.000 1.228 156 N HN 0.147 nan 8.380 nan 0.000 0.491 157 G N 1.411 110.261 108.800 0.083 0.000 2.212 157 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.255 157 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.255 157 G C -0.127 174.821 174.900 0.080 0.000 1.062 157 G CA -0.303 44.831 45.100 0.057 0.000 0.815 157 G HN 0.570 nan 8.290 nan 0.000 0.497 158 I N 2.129 122.782 120.570 0.138 0.000 2.396 158 I HA 0.288 4.458 4.170 -0.001 0.000 0.289 158 I C 1.570 177.794 176.117 0.179 0.000 1.056 158 I CA 0.010 61.407 61.300 0.163 0.000 1.365 158 I CB 0.703 38.844 38.000 0.236 0.000 1.407 158 I HN 0.355 nan 8.210 nan 0.000 0.509 159 T N 2.141 116.774 114.554 0.132 0.000 2.802 159 T HA -0.050 4.300 4.350 -0.001 0.000 0.305 159 T C 0.948 175.790 174.700 0.236 0.000 1.053 159 T CA -0.013 62.181 62.100 0.157 0.000 1.058 159 T CB 0.652 69.582 68.868 0.103 0.000 0.988 159 T HN 0.551 nan 8.240 nan 0.000 0.539 160 Y N 1.566 121.965 120.300 0.166 0.000 2.224 160 Y HA 0.028 4.577 4.550 -0.001 0.000 0.289 160 Y C 2.669 178.568 175.900 -0.001 0.000 1.146 160 Y CA 1.829 60.019 58.100 0.150 0.000 1.182 160 Y CB -0.965 37.589 38.460 0.157 0.000 0.983 160 Y HN 0.852 nan 8.280 nan 0.000 0.524 161 A N 0.543 123.430 122.820 0.112 0.000 1.858 161 A HA -0.251 4.069 4.320 -0.001 0.000 0.216 161 A C 1.986 179.525 177.584 -0.074 0.000 1.190 161 A CA 2.165 54.213 52.037 0.018 0.000 0.617 161 A CB -0.950 18.084 19.000 0.057 0.000 0.827 161 A HN 0.582 nan 8.150 nan 0.000 0.443 162 N N -0.705 117.970 118.700 -0.043 0.000 2.166 162 N HA -0.120 4.619 4.740 -0.001 0.000 0.186 162 N C 1.692 177.127 175.510 -0.125 0.000 1.019 162 N CA 1.523 54.541 53.050 -0.053 0.000 0.856 162 N CB -0.363 38.122 38.487 -0.003 0.000 0.993 162 N HN 0.485 nan 8.380 nan 0.000 0.426 163 M N -0.181 119.292 119.600 -0.212 0.000 2.099 163 M HA -0.001 4.479 4.480 -0.001 0.000 0.262 163 M C 1.040 177.023 176.300 -0.528 0.000 1.067 163 M CA 1.414 56.446 55.300 -0.447 0.000 1.124 163 M CB -0.201 32.013 32.600 -0.644 0.000 1.353 163 M HN 0.119 nan 8.290 nan 0.000 0.410 164 M N 0.043 119.317 119.600 -0.543 0.000 2.682 164 M HA -0.008 4.472 4.480 -0.001 0.000 0.235 164 M C 1.197 177.339 176.300 -0.263 0.000 1.114 164 M CA 0.579 55.591 55.300 -0.480 0.000 1.053 164 M CB -0.790 31.441 32.600 -0.616 0.000 1.599 164 M HN 0.205 nan 8.290 nan 0.000 0.520 165 S N -0.428 115.151 115.700 -0.201 0.000 2.524 165 S HA 0.259 4.729 4.470 -0.001 0.000 0.215 165 S C 1.681 176.225 174.600 -0.092 0.000 0.986 165 S CA -0.028 58.102 58.200 -0.117 0.000 0.911 165 S CB 0.550 63.702 63.200 -0.080 0.000 0.805 165 S HN 0.416 nan 8.310 nan 0.000 0.501 166 I N 0.739 121.242 120.570 -0.113 0.000 3.172 166 I HA 0.109 4.279 4.170 -0.001 0.000 0.278 166 I C 2.157 178.260 176.117 -0.023 0.000 1.174 166 I CA 0.458 61.734 61.300 -0.040 0.000 1.445 166 I CB -0.032 37.993 38.000 0.041 0.000 1.175 166 I HN 0.036 nan 8.210 nan 0.000 0.447 167 K N 1.914 122.264 120.400 -0.084 0.000 2.211 167 K HA -0.193 4.126 4.320 -0.001 0.000 0.204 167 K C 1.943 178.520 176.600 -0.039 0.000 1.047 167 K CA 1.334 57.592 56.287 -0.048 0.000 0.935 167 K CB -0.070 32.354 32.500 -0.127 0.000 0.728 167 K HN 0.403 nan 8.250 nan 0.000 0.452 168 K N 0.482 120.848 120.400 -0.056 0.000 2.432 168 K HA -0.012 4.308 4.320 -0.001 0.000 0.196 168 K C 0.118 176.701 176.600 -0.028 0.000 1.038 168 K CA 0.714 56.976 56.287 -0.042 0.000 0.986 168 K CB 0.223 32.694 32.500 -0.048 0.000 0.782 168 K HN 0.067 nan 8.250 nan 0.000 0.485 174 E N -0.075 120.116 120.200 -0.014 0.000 3.783 174 E HA -0.127 4.222 4.350 -0.001 0.000 0.154 174 E C -0.781 175.810 176.600 -0.015 0.000 1.748 174 E CA 1.114 57.506 56.400 -0.013 0.000 0.854 174 E CB -1.611 28.082 29.700 -0.012 0.000 1.075 174 E HN 0.851 nan 8.360 nan 0.000 0.360 175 V N 1.972 121.876 119.914 -0.017 0.000 2.789 175 V HA 0.549 4.668 4.120 -0.001 0.000 0.311 175 V C 0.037 176.118 176.094 -0.022 0.000 1.073 175 V CA -0.924 61.364 62.300 -0.020 0.000 0.921 175 V CB 2.435 34.243 31.823 -0.025 0.000 1.009 175 V HN 0.349 nan 8.190 nan 0.000 0.426 176 K N 2.032 122.417 120.400 -0.024 0.000 2.394 176 K HA 0.807 5.126 4.320 -0.001 0.000 0.260 176 K C 0.332 176.909 176.600 -0.038 0.000 0.967 176 K CA 0.477 56.747 56.287 -0.028 0.000 0.855 176 K CB 1.033 33.520 32.500 -0.021 0.000 1.101 176 K HN 0.895 nan 8.250 nan 0.000 0.433 177 G N 4.303 113.068 108.800 -0.058 0.000 4.332 177 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.198 177 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.198 177 G C -0.561 174.249 174.900 -0.151 0.000 1.460 177 G CA -0.418 44.632 45.100 -0.083 0.000 0.900 177 G HN 0.439 nan 8.290 nan 0.000 0.325 178 I N 2.707 123.196 120.570 -0.135 0.000 2.668 178 I HA 0.396 4.566 4.170 -0.001 0.000 0.285 178 I C 0.006 175.986 176.117 -0.229 0.000 1.168 178 I CA 0.650 61.826 61.300 -0.206 0.000 1.424 178 I CB 0.616 38.520 38.000 -0.159 0.000 1.377 178 I HN 0.375 nan 8.210 nan 0.000 0.560 179 D N 4.951 125.101 120.400 -0.418 0.000 2.592 179 D HA 0.655 5.295 4.640 -0.001 0.000 0.263 179 D C -1.373 174.815 176.300 -0.186 0.000 1.132 179 D CA -0.338 53.535 54.000 -0.213 0.000 0.996 179 D CB 1.793 42.452 40.800 -0.235 0.000 1.442 179 D HN 0.148 nan 8.370 nan 0.000 0.486 180 F N -0.041 120.020 119.950 0.186 0.000 2.577 180 F HA 0.523 5.049 4.527 -0.001 0.000 0.318 180 F C 0.531 176.512 175.800 0.303 0.000 1.065 180 F CA -0.508 57.652 58.000 0.267 0.000 0.929 180 F CB 2.286 41.363 39.000 0.128 0.000 1.237 180 F HN 0.235 nan 8.300 nan 0.000 0.468 181 T N -2.570 112.247 114.554 0.438 0.000 2.927 181 T HA 0.738 5.088 4.350 -0.001 0.000 0.286 181 T C -0.435 174.462 174.700 0.330 0.000 1.040 181 T CA -0.854 61.417 62.100 0.284 0.000 1.010 181 T CB 1.558 70.478 68.868 0.087 0.000 1.177 181 T HN 0.593 nan 8.240 nan 0.000 0.546 182 T N -0.720 113.959 114.554 0.208 0.000 2.824 182 T HA 0.610 4.960 4.350 -0.001 0.000 0.280 182 T C -0.316 174.389 174.700 0.008 0.000 0.995 182 T CA -0.834 61.342 62.100 0.127 0.000 1.009 182 T CB 1.223 70.164 68.868 0.121 0.000 0.955 182 T HN 0.488 nan 8.240 nan 0.000 0.452 183 S N 4.266 119.906 115.700 -0.099 0.000 2.426 183 S HA 0.413 4.883 4.470 -0.001 0.000 0.236 183 S C -2.563 171.953 174.600 -0.140 0.000 1.368 183 S CA -0.989 57.157 58.200 -0.091 0.000 1.154 183 S CB 0.268 63.428 63.200 -0.067 0.000 1.037 183 S HN 0.595 nan 8.310 nan 0.000 0.481 184 P HA 0.321 nan 4.420 nan 0.000 0.271 184 P C -0.469 176.791 177.300 -0.068 0.000 1.216 184 P CA -0.300 62.750 63.100 -0.084 0.000 0.776 184 P CB 0.454 32.138 31.700 -0.028 0.000 0.881 185 N N 1.288 119.940 118.700 -0.080 0.000 2.406 185 N HA 0.429 5.169 4.740 -0.001 0.000 0.283 185 N C -1.512 173.945 175.510 -0.090 0.000 1.074 185 N CA -0.764 52.248 53.050 -0.064 0.000 0.916 185 N CB 1.253 39.698 38.487 -0.070 0.000 1.639 185 N HN 0.012 nan 8.380 nan 0.000 0.485 186 R N 1.779 122.233 120.500 -0.076 0.000 2.246 186 R HA 0.474 4.814 4.340 -0.001 0.000 0.332 186 R C -1.026 175.099 176.300 -0.291 0.000 0.974 186 R CA -0.445 55.536 56.100 -0.199 0.000 0.837 186 R CB 0.815 31.027 30.300 -0.147 0.000 1.145 186 R HN 0.450 nan 8.270 nan 0.000 0.467 187 S N 4.239 119.719 115.700 -0.367 0.000 2.489 187 S HA 0.308 4.778 4.470 -0.001 0.000 0.277 187 S C -1.059 173.254 174.600 -0.479 0.000 1.230 187 S CA -0.355 57.677 58.200 -0.281 0.000 1.053 187 S CB 0.221 63.310 63.200 -0.186 0.000 0.955 187 S HN 0.563 nan 8.310 nan 0.000 0.488 188 Y N 5.737 125.999 120.300 -0.062 0.000 2.919 188 Y HA 0.349 4.899 4.550 -0.000 0.000 0.341 188 Y C -1.721 174.130 175.900 -0.082 0.000 1.045 188 Y CA -1.906 56.151 58.100 -0.071 0.000 1.218 188 Y CB 0.802 39.242 38.460 -0.034 0.000 1.137 188 Y HN 0.572 nan 8.280 nan 0.000 0.577 189 P HA -0.194 nan 4.420 nan 0.000 0.216 189 P C 0.819 178.090 177.300 -0.049 0.000 1.150 189 P CA 1.570 64.638 63.100 -0.053 0.000 0.843 189 P CB 0.400 32.039 31.700 -0.101 0.000 0.787 190 N N -1.407 117.231 118.700 -0.103 0.000 2.463 190 N HA -0.011 4.729 4.740 -0.001 0.000 0.181 190 N C 1.538 177.081 175.510 0.056 0.000 1.078 190 N CA 1.218 54.215 53.050 -0.087 0.000 0.902 190 N CB 0.052 38.315 38.487 -0.374 0.000 0.970 190 N HN 0.189 nan 8.380 nan 0.000 0.451 191 G N 1.708 110.554 108.800 0.077 0.000 2.889 191 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.308 191 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.308 191 G C -0.048 174.910 174.900 0.096 0.000 1.248 191 G CA 0.177 45.325 45.100 0.081 0.000 0.982 191 G HN 0.445 nan 8.290 nan 0.000 0.571 192 Q N 0.659 120.521 119.800 0.104 0.000 2.389 192 Q HA 0.591 4.931 4.340 -0.001 0.000 0.244 192 Q C -1.484 174.639 176.000 0.205 0.000 1.056 192 Q CA -0.528 55.338 55.803 0.105 0.000 0.908 192 Q CB -0.071 28.703 28.738 0.060 0.000 1.273 192 Q HN 0.695 nan 8.270 nan 0.000 0.471 193 F N 3.621 123.580 119.950 0.014 0.000 3.287 193 F HA 0.382 4.909 4.527 -0.000 0.000 0.379 193 F C -0.146 175.685 175.800 0.051 0.000 1.268 193 F CA 0.143 58.165 58.000 0.037 0.000 1.220 193 F CB 0.647 39.680 39.000 0.056 0.000 1.687 193 F HN 0.679 nan 8.300 nan 0.000 0.648 194 A N 3.189 125.897 122.820 -0.186 0.000 2.665 194 A HA -0.275 4.045 4.320 -0.001 0.000 0.301 194 A C 1.563 179.193 177.584 0.077 0.000 1.509 194 A CA 1.276 53.263 52.037 -0.083 0.000 0.789 194 A CB -2.155 16.770 19.000 -0.125 0.000 1.024 194 A HN 0.878 nan 8.150 nan 0.000 0.460 195 S N 0.347 116.078 115.700 0.051 0.000 2.359 195 S HA -0.260 4.210 4.470 -0.001 0.000 0.223 195 S C 2.420 177.036 174.600 0.028 0.000 1.039 195 S CA 2.073 60.290 58.200 0.029 0.000 1.042 195 S CB -0.505 62.688 63.200 -0.012 0.000 0.915 195 S HN 1.758 nan 8.310 nan 0.000 0.439 196 S N 1.246 116.974 115.700 0.046 0.000 2.382 196 S HA -0.113 4.356 4.470 -0.001 0.000 0.228 196 S C 1.688 176.364 174.600 0.126 0.000 1.027 196 S CA 1.075 59.311 58.200 0.060 0.000 0.991 196 S CB -0.742 62.491 63.200 0.055 0.000 0.823 196 S HN 0.396 nan 8.310 nan 0.000 0.469 197 F N 2.645 122.585 119.950 -0.017 0.000 2.113 197 F HA 0.075 4.602 4.527 -0.001 0.000 0.297 197 F C 2.045 177.857 175.800 0.020 0.000 1.103 197 F CA 0.673 58.670 58.000 -0.005 0.000 1.248 197 F CB -0.410 38.579 39.000 -0.018 0.000 0.999 197 F HN 0.117 nan 8.300 nan 0.000 0.475 198 I N 0.107 120.711 120.570 0.057 0.000 2.202 198 I HA 0.027 4.196 4.170 -0.001 0.000 0.242 198 I C 1.771 177.884 176.117 -0.007 0.000 1.091 198 I CA 1.473 62.776 61.300 0.005 0.000 1.368 198 I CB -2.053 36.039 38.000 0.154 0.000 1.058 198 I HN 0.295 nan 8.210 nan 0.000 0.410 199 G N 1.178 109.977 108.800 -0.001 0.000 2.681 199 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.220 199 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.220 199 G C -0.650 174.236 174.900 -0.023 0.000 1.353 199 G CA -0.462 44.626 45.100 -0.020 0.000 0.872 199 G HN 0.248 nan 8.290 nan 0.000 0.557 200 L N 0.012 121.234 121.223 -0.002 0.000 2.386 200 L HA 0.734 5.074 4.340 -0.001 0.000 0.271 200 L C 0.545 177.472 176.870 0.095 0.000 0.993 200 L CA -0.655 54.210 54.840 0.042 0.000 0.819 200 L CB 2.227 44.270 42.059 -0.025 0.000 1.294 200 L HN 1.265 nan 8.230 nan 0.000 0.414 201 A N 3.231 126.157 122.820 0.178 0.000 2.249 201 A HA 0.645 4.965 4.320 -0.001 0.000 0.314 201 A C -0.578 177.068 177.584 0.102 0.000 1.290 201 A CA -0.392 51.704 52.037 0.098 0.000 0.893 201 A CB 0.687 19.723 19.000 0.059 0.000 1.165 201 A HN 0.757 nan 8.150 nan 0.000 0.530 202 Q N 0.726 120.568 119.800 0.070 0.000 2.248 202 Q HA 0.476 4.815 4.340 -0.001 0.000 0.263 202 Q C -0.507 175.538 176.000 0.075 0.000 1.007 202 Q CA -1.097 54.749 55.803 0.071 0.000 0.877 202 Q CB 2.183 30.957 28.738 0.060 0.000 1.315 202 Q HN 0.767 nan 8.270 nan 0.000 0.454 203 L N 2.151 123.414 121.223 0.066 0.000 2.559 203 L HA 0.007 4.347 4.340 -0.001 0.000 0.274 203 L C -0.849 176.088 176.870 0.111 0.000 1.205 203 L CA 0.899 55.778 54.840 0.065 0.000 0.907 203 L CB 0.003 42.081 42.059 0.032 0.000 1.153 203 L HN 0.541 nan 8.230 nan 0.000 0.490 204 H N 4.958 124.032 119.070 0.007 0.000 2.600 204 H HA 0.319 4.875 4.556 -0.001 0.000 0.357 204 H C -1.320 174.013 175.328 0.009 0.000 1.106 204 H CA -0.822 55.231 56.048 0.008 0.000 1.193 204 H CB 1.515 31.283 29.762 0.009 0.000 1.594 204 H HN 0.809 nan 8.280 nan 0.000 0.526 205 E N 4.452 124.316 120.200 -0.560 0.000 2.115 205 E HA 0.132 4.482 4.350 -0.001 0.000 0.282 205 E C -0.602 175.744 176.600 -0.425 0.000 0.987 205 E CA -0.822 55.361 56.400 -0.362 0.000 0.797 205 E CB 0.569 30.129 29.700 -0.233 0.000 1.086 205 E HN 0.550 nan 8.360 nan 0.000 0.397 206 N N 3.059 121.677 118.700 -0.136 0.000 2.445 206 N HA -0.009 4.731 4.740 -0.001 0.000 0.264 206 N C 0.896 176.396 175.510 -0.016 0.000 1.227 206 N CA -0.188 52.855 53.050 -0.011 0.000 0.963 206 N CB 0.642 39.167 38.487 0.065 0.000 1.188 206 N HN 0.581 nan 8.380 nan 0.000 0.491 207 E N 0.477 120.690 120.200 0.022 0.000 2.095 207 E HA -0.266 4.084 4.350 -0.001 0.000 0.212 207 E C 0.517 177.122 176.600 0.008 0.000 1.044 207 E CA 1.912 58.322 56.400 0.015 0.000 0.857 207 E CB -0.107 29.610 29.700 0.029 0.000 0.764 207 E HN 0.643 nan 8.360 nan 0.000 0.462 208 D N -1.235 119.176 120.400 0.018 0.000 2.363 208 D HA -0.016 4.624 4.640 -0.001 0.000 0.226 208 D C 1.252 177.558 176.300 0.011 0.000 1.020 208 D CA 0.964 54.975 54.000 0.019 0.000 0.892 208 D CB 0.231 41.050 40.800 0.032 0.000 0.900 208 D HN 0.349 nan 8.370 nan 0.000 0.531 209 G N 0.230 109.028 108.800 -0.003 0.000 2.217 209 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.246 209 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.246 209 G C 0.397 175.292 174.900 -0.008 0.000 0.990 209 G CA 0.381 45.471 45.100 -0.016 0.000 0.627 209 G HN 0.868 nan 8.290 nan 0.000 0.522 210 S N 0.162 115.871 115.700 0.016 0.000 2.549 210 S HA 0.573 5.043 4.470 -0.001 0.000 0.283 210 S C 0.055 174.670 174.600 0.025 0.000 1.320 210 S CA 0.211 58.433 58.200 0.036 0.000 1.058 210 S CB 1.484 64.724 63.200 0.066 0.000 0.882 210 S HN 0.506 nan 8.310 nan 0.000 0.498 211 K N 2.043 122.461 120.400 0.030 0.000 2.185 211 K HA 0.602 4.922 4.320 -0.001 0.000 0.269 211 K C -0.088 176.543 176.600 0.051 0.000 0.987 211 K CA -0.421 55.877 56.287 0.020 0.000 0.865 211 K CB 1.727 34.228 32.500 0.002 0.000 1.090 211 K HN 0.884 nan 8.250 nan 0.000 0.450 212 S N 1.984 117.725 115.700 0.069 0.000 2.819 212 S HA 0.557 5.026 4.470 -0.001 0.000 0.299 212 S C -0.990 173.658 174.600 0.081 0.000 1.192 212 S CA -1.068 57.178 58.200 0.077 0.000 0.847 212 S CB 0.596 63.852 63.200 0.093 0.000 1.224 212 S HN 0.353 nan 8.310 nan 0.000 0.537 213 L N 0.891 122.147 121.223 0.055 0.000 2.322 213 L HA 0.756 5.096 4.340 -0.001 0.000 0.279 213 L C -1.221 175.666 176.870 0.029 0.000 1.036 213 L CA -0.814 54.050 54.840 0.039 0.000 0.807 213 L CB 1.507 43.568 42.059 0.004 0.000 1.226 213 L HN 0.636 nan 8.230 nan 0.000 0.433 214 L N 1.784 123.019 121.223 0.021 0.000 2.470 214 L HA 0.611 4.951 4.340 -0.001 0.000 0.268 214 L C 0.049 176.908 176.870 -0.019 0.000 0.964 214 L CA -0.015 54.806 54.840 -0.032 0.000 0.839 214 L CB 1.977 43.961 42.059 -0.126 0.000 1.276 214 L HN 0.544 nan 8.230 nan 0.000 0.403 215 G N 1.566 110.350 108.800 -0.027 0.000 2.313 215 G HA2 0.373 4.332 3.960 -0.001 0.000 0.250 215 G HA3 0.373 4.332 3.960 -0.001 0.000 0.250 215 G C 0.592 175.478 174.900 -0.024 0.000 1.281 215 G CA 0.467 45.558 45.100 -0.015 0.000 0.917 215 G HN 0.847 nan 8.290 nan 0.000 0.501 216 T N -1.783 112.766 114.554 -0.009 0.000 2.975 216 T HA 0.435 4.784 4.350 -0.001 0.000 0.261 216 T C 0.843 175.537 174.700 -0.010 0.000 0.984 216 T CA 0.581 62.674 62.100 -0.011 0.000 0.911 216 T CB 0.140 69.009 68.868 0.001 0.000 1.127 216 T HN 1.241 nan 8.240 nan 0.000 0.514 217 S N -0.936 114.758 115.700 -0.010 0.000 2.615 217 S HA 0.677 5.147 4.470 -0.001 0.000 0.268 217 S C 0.398 174.985 174.600 -0.021 0.000 1.146 217 S CA -0.265 57.927 58.200 -0.013 0.000 0.818 217 S CB 0.999 64.194 63.200 -0.009 0.000 1.111 217 S HN 1.502 nan 8.310 nan 0.000 0.465 218 G N 1.214 109.999 108.800 -0.025 0.000 2.575 218 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.267 218 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.267 218 G C 0.699 175.538 174.900 -0.103 0.000 1.264 218 G CA 0.448 45.513 45.100 -0.058 0.000 0.935 218 G HN 1.095 nan 8.290 nan 0.000 0.568 219 M N -0.014 119.479 119.600 -0.178 0.000 2.108 219 M HA -0.092 4.388 4.480 -0.001 0.000 0.261 219 M C 2.529 178.777 176.300 -0.087 0.000 1.066 219 M CA 2.288 57.484 55.300 -0.173 0.000 1.107 219 M CB -0.501 31.969 32.600 -0.216 0.000 1.356 219 M HN 0.649 nan 8.290 nan 0.000 0.406 220 E N 0.350 120.521 120.200 -0.049 0.000 2.070 220 E HA -0.208 4.141 4.350 -0.001 0.000 0.197 220 E C 2.140 178.723 176.600 -0.027 0.000 1.004 220 E CA 2.123 58.513 56.400 -0.018 0.000 0.805 220 E CB -0.373 29.344 29.700 0.027 0.000 0.744 220 E HN 0.616 nan 8.360 nan 0.000 0.451 221 S N 0.004 115.685 115.700 -0.031 0.000 2.406 221 S HA 0.020 4.489 4.470 -0.001 0.000 0.224 221 S C 2.280 176.859 174.600 -0.036 0.000 1.030 221 S CA 0.824 59.004 58.200 -0.032 0.000 0.958 221 S CB 0.043 63.226 63.200 -0.028 0.000 0.811 221 S HN -0.013 nan 8.310 nan 0.000 0.489 222 S N 1.803 117.478 115.700 -0.043 0.000 2.368 222 S HA 0.208 4.677 4.470 -0.001 0.000 0.225 222 S C 1.325 175.902 174.600 -0.039 0.000 1.030 222 S CA 1.039 59.215 58.200 -0.041 0.000 0.999 222 S CB -0.405 62.764 63.200 -0.052 0.000 0.844 222 S HN 0.485 nan 8.310 nan 0.000 0.459 223 L N 1.661 122.857 121.223 -0.046 0.000 2.791 223 L HA 0.253 4.592 4.340 -0.001 0.000 0.239 223 L C 1.499 178.349 176.870 -0.032 0.000 1.203 223 L CA -0.202 54.616 54.840 -0.038 0.000 1.002 223 L CB -0.418 41.615 42.059 -0.044 0.000 1.295 223 L HN 0.211 nan 8.230 nan 0.000 0.504 224 N N 0.337 119.018 118.700 -0.032 0.000 2.069 224 N HA -0.203 4.537 4.740 -0.001 0.000 0.191 224 N C 1.925 177.420 175.510 -0.025 0.000 1.031 224 N CA 1.846 54.877 53.050 -0.031 0.000 0.852 224 N CB 0.172 38.638 38.487 -0.035 0.000 1.018 224 N HN 0.127 nan 8.380 nan 0.000 0.423 225 S N 0.095 115.782 115.700 -0.022 0.000 2.378 225 S HA -0.192 4.277 4.470 -0.001 0.000 0.229 225 S C 1.941 176.533 174.600 -0.013 0.000 1.052 225 S CA 1.571 59.761 58.200 -0.016 0.000 1.084 225 S CB -0.518 62.674 63.200 -0.013 0.000 0.950 225 S HN 0.365 nan 8.310 nan 0.000 0.440 226 I N 0.829 121.390 120.570 -0.014 0.000 2.208 226 I HA -0.184 3.986 4.170 -0.001 0.000 0.245 226 I C 1.915 178.024 176.117 -0.014 0.000 1.097 226 I CA 1.194 62.488 61.300 -0.011 0.000 1.363 226 I CB -0.263 37.730 38.000 -0.011 0.000 1.051 226 I HN 0.216 nan 8.210 nan 0.000 0.413 227 L N -0.251 120.959 121.223 -0.022 0.000 2.446 227 L HA 0.044 4.384 4.340 -0.001 0.000 0.219 227 L C 2.499 179.351 176.870 -0.029 0.000 1.116 227 L CA 0.547 55.370 54.840 -0.030 0.000 0.844 227 L CB -0.355 41.680 42.059 -0.040 0.000 0.970 227 L HN 0.181 nan 8.230 nan 0.000 0.457 228 A N -0.322 122.485 122.820 -0.021 0.000 1.911 228 A HA 0.437 4.757 4.320 -0.001 0.000 0.212 228 A C 1.403 178.983 177.584 -0.006 0.000 1.189 228 A CA 0.862 52.890 52.037 -0.015 0.000 0.639 228 A CB -0.400 18.593 19.000 -0.013 0.000 0.839 228 A HN 0.390 nan 8.150 nan 0.000 0.449 229 G N -1.814 106.984 108.800 -0.004 0.000 2.693 229 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.226 229 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.226 229 G C -0.215 174.690 174.900 0.009 0.000 1.354 229 G CA -0.190 44.912 45.100 0.003 0.000 0.873 229 G HN 0.947 nan 8.290 nan 0.000 0.562 230 T N 1.556 116.118 114.554 0.014 0.000 2.812 230 T HA 0.553 4.903 4.350 -0.001 0.000 0.282 230 T C -0.472 174.243 174.700 0.025 0.000 0.990 230 T CA -0.525 61.586 62.100 0.018 0.000 0.960 230 T CB 1.595 70.472 68.868 0.015 0.000 0.948 230 T HN 0.588 nan 8.240 nan 0.000 0.438 231 D N 1.784 122.202 120.400 0.031 0.000 2.362 231 D HA 0.426 5.066 4.640 -0.001 0.000 0.242 231 D C 0.706 177.027 176.300 0.035 0.000 1.132 231 D CA 0.215 54.239 54.000 0.039 0.000 0.907 231 D CB 1.214 42.042 40.800 0.047 0.000 1.195 231 D HN 0.640 nan 8.370 nan 0.000 0.429 232 G N 0.000 108.822 108.800 0.037 0.000 5.446 232 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 232 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 232 G CA 0.000 45.119 45.100 0.031 0.000 0.502 232 G HN 0.000 nan 8.290 nan 0.000 0.925