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 2iqi_1_A DATA FIRST_RESID 32 DATA SEQUENCE ATIYAPTVRV TPNPAWPQVS WQLLVAKPSA ARIIDSPRIN VRPTPGELQV DATA SEQUENCE YHGAGWAQPA TDMLEDSVVR AFEDSGKIAA VARIXXXXXS DYKLAIDVRR DATA SEQUENCE FESDYAGQSL PAATIELNAK LLHSSDQRVV ASRTFTVARP SSSTDTAAVA DATA SEQUENCE AAFEQALTQV TTELVGWTLI TGQQDSQT 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 32 A HA 0.000 nan 4.320 nan 0.000 0.244 32 A C 0.000 177.529 177.584 -0.092 0.000 1.274 32 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 32 A CB 0.000 18.982 19.000 -0.029 0.000 0.831 33 T N 3.478 117.948 114.554 -0.140 0.000 2.901 33 T HA 0.432 4.782 4.350 -0.000 0.000 0.301 33 T C 0.350 174.823 174.700 -0.378 0.000 1.012 33 T CA 0.143 62.072 62.100 -0.286 0.000 1.135 33 T CB 0.144 68.781 68.868 -0.385 0.000 0.936 33 T HN 0.414 nan 8.240 nan 0.000 0.539 34 I N 3.676 124.029 120.570 -0.361 0.000 2.330 34 I HA 0.265 4.435 4.170 -0.000 0.000 0.289 34 I C -0.356 175.554 176.117 -0.344 0.000 1.001 34 I CA -1.042 60.101 61.300 -0.261 0.000 1.193 34 I CB 0.366 38.306 38.000 -0.100 0.000 1.345 34 I HN 0.602 nan 8.210 nan 0.000 0.461 35 Y N 4.251 124.573 120.300 0.037 0.000 2.304 35 Y HA 0.538 5.088 4.550 -0.000 0.000 0.328 35 Y C 0.687 176.739 175.900 0.254 0.000 1.123 35 Y CA -0.694 57.487 58.100 0.136 0.000 1.218 35 Y CB 1.267 39.796 38.460 0.115 0.000 1.207 35 Y HN 0.637 nan 8.280 nan 0.000 0.495 36 A N 5.084 128.111 122.820 0.346 0.000 2.651 36 A HA 0.603 4.923 4.320 -0.000 0.000 0.290 36 A C -2.759 174.942 177.584 0.195 0.000 1.185 36 A CA -1.578 50.600 52.037 0.235 0.000 0.746 36 A CB 0.004 19.084 19.000 0.133 0.000 1.213 36 A HN 0.522 nan 8.150 nan 0.000 0.429 37 P HA 0.438 nan 4.420 nan 0.000 0.272 37 P C -0.249 177.090 177.300 0.066 0.000 1.230 37 P CA 0.184 63.356 63.100 0.121 0.000 0.788 37 P CB 0.796 32.548 31.700 0.087 0.000 0.949 38 T N 1.041 115.629 114.554 0.057 0.000 2.791 38 T HA 0.387 4.737 4.350 -0.000 0.000 0.288 38 T C -0.633 174.083 174.700 0.026 0.000 0.999 38 T CA -0.385 61.737 62.100 0.037 0.000 0.952 38 T CB 0.656 69.547 68.868 0.039 0.000 0.938 38 T HN 0.012 nan 8.240 nan 0.000 0.444 39 V N 5.563 125.486 119.914 0.014 0.000 2.326 39 V HA 0.419 4.539 4.120 -0.000 0.000 0.281 39 V C 0.004 176.101 176.094 0.004 0.000 1.015 39 V CA -0.817 61.486 62.300 0.006 0.000 0.823 39 V CB 0.945 32.766 31.823 -0.005 0.000 1.009 39 V HN 0.705 nan 8.190 nan 0.000 0.436 40 R N 3.894 124.398 120.500 0.007 0.000 2.265 40 R HA 0.617 4.957 4.340 -0.000 0.000 0.328 40 R C -1.073 175.231 176.300 0.007 0.000 0.969 40 R CA -0.630 55.474 56.100 0.007 0.000 0.832 40 R CB 2.135 32.439 30.300 0.007 0.000 1.139 40 R HN 0.423 nan 8.270 nan 0.000 0.457 41 V N 3.339 123.260 119.914 0.013 0.000 2.370 41 V HA 0.125 4.245 4.120 -0.000 0.000 0.279 41 V C 0.355 176.470 176.094 0.035 0.000 1.029 41 V CA -0.399 61.919 62.300 0.031 0.000 0.870 41 V CB 1.700 33.550 31.823 0.045 0.000 0.984 41 V HN 0.731 nan 8.190 nan 0.000 0.451 42 T N 8.544 123.099 114.554 0.001 0.000 2.799 42 T HA 0.228 4.578 4.350 -0.000 0.000 0.296 42 T C -2.197 172.415 174.700 -0.147 0.000 0.947 42 T CA -0.623 61.443 62.100 -0.056 0.000 1.141 42 T CB 0.625 69.446 68.868 -0.078 0.000 0.891 42 T HN 0.486 nan 8.240 nan 0.000 0.533 43 P HA 0.095 nan 4.420 nan 0.000 0.265 43 P C -0.216 176.701 177.300 -0.640 0.000 1.193 43 P CA -0.313 62.594 63.100 -0.321 0.000 0.765 43 P CB 0.417 32.053 31.700 -0.105 0.000 0.823 44 N N 3.656 121.546 118.700 -1.351 0.000 2.425 44 N HA 0.211 4.950 4.740 -0.000 0.000 0.268 44 N C -1.932 173.172 175.510 -0.678 0.000 0.991 44 N CA -2.455 49.897 53.050 -1.163 0.000 0.931 44 N CB 0.955 38.303 38.487 -1.898 0.000 1.130 44 N HN 0.069 nan 8.380 nan 0.000 0.493 45 P HA -0.003 nan 4.420 nan 0.000 0.225 45 P C 0.193 177.428 177.300 -0.108 0.000 1.148 45 P CA 0.834 63.829 63.100 -0.176 0.000 0.779 45 P CB 0.316 31.941 31.700 -0.125 0.000 0.780 46 A N -2.692 120.047 122.820 -0.134 0.000 2.345 46 A HA 0.089 4.409 4.320 -0.000 0.000 0.225 46 A C 0.069 177.755 177.584 0.171 0.000 1.243 46 A CA -0.358 51.684 52.037 0.010 0.000 0.875 46 A CB -0.553 18.461 19.000 0.023 0.000 0.929 46 A HN 0.063 nan 8.150 nan 0.000 0.502 47 W N 1.723 123.039 121.300 0.027 0.000 2.266 47 W HA 0.352 5.012 4.660 0.000 0.000 0.317 47 W C -2.385 174.149 176.519 0.026 0.000 1.310 47 W CA -2.951 54.416 57.345 0.037 0.000 1.207 47 W CB -0.154 29.330 29.460 0.040 0.000 1.199 47 W HN 0.115 nan 8.180 nan 0.000 0.544 48 P HA -0.063 nan 4.420 nan 0.000 0.268 48 P C -0.563 176.799 177.300 0.103 0.000 1.205 48 P CA 0.037 63.220 63.100 0.139 0.000 0.771 48 P CB 0.762 32.534 31.700 0.119 0.000 0.858 49 Q N 2.008 121.843 119.800 0.058 0.000 2.307 49 Q HA 0.328 4.668 4.340 -0.000 0.000 0.259 49 Q C 0.026 175.991 176.000 -0.058 0.000 0.998 49 Q CA -0.458 55.346 55.803 0.001 0.000 0.923 49 Q CB 0.390 29.132 28.738 0.007 0.000 1.196 49 Q HN 0.393 nan 8.270 nan 0.000 0.416 50 V N 0.734 120.536 119.914 -0.186 0.000 3.234 50 V HA 0.729 4.849 4.120 -0.000 0.000 0.317 50 V C 0.176 176.071 176.094 -0.332 0.000 1.147 50 V CA 0.141 62.245 62.300 -0.326 0.000 1.037 50 V CB 1.782 33.111 31.823 -0.823 0.000 1.148 50 V HN 0.848 nan 8.190 nan 0.000 0.455 51 S N -1.171 114.329 115.700 -0.333 0.000 2.820 51 S HA 0.215 4.685 4.470 -0.000 0.000 0.265 51 S C 0.303 174.852 174.600 -0.084 0.000 1.043 51 S CA -0.484 57.609 58.200 -0.179 0.000 1.245 51 S CB -0.235 62.938 63.200 -0.045 0.000 1.187 51 S HN 1.059 nan 8.310 nan 0.000 0.673 52 W N 1.693 123.024 121.300 0.052 0.000 1.924 52 W HA 0.639 5.299 4.660 -0.000 0.000 0.363 52 W C -0.342 176.203 176.519 0.044 0.000 1.435 52 W CA -0.516 56.879 57.345 0.083 0.000 1.497 52 W CB -0.193 29.404 29.460 0.229 0.000 1.263 52 W HN 0.145 nan 8.180 nan 0.000 0.667 53 Q N 0.782 120.835 119.800 0.422 0.000 2.356 53 Q HA 0.508 4.848 4.340 -0.000 0.000 0.270 53 Q C -1.606 174.564 176.000 0.284 0.000 1.058 53 Q CA -1.203 54.714 55.803 0.188 0.000 0.802 53 Q CB 2.851 31.642 28.738 0.088 0.000 1.303 53 Q HN 0.320 nan 8.270 nan 0.000 0.444 54 L N 3.208 124.503 121.223 0.121 0.000 2.333 54 L HA 0.486 4.826 4.340 -0.000 0.000 0.280 54 L C -1.696 175.175 176.870 0.002 0.000 1.004 54 L CA -0.731 54.164 54.840 0.092 0.000 0.820 54 L CB 1.580 43.590 42.059 -0.080 0.000 1.247 54 L HN 0.571 nan 8.230 nan 0.000 0.416 55 L N 6.401 127.640 121.223 0.027 0.000 2.272 55 L HA 0.588 4.928 4.340 -0.000 0.000 0.289 55 L C -1.051 175.829 176.870 0.017 0.000 1.032 55 L CA -0.183 54.664 54.840 0.011 0.000 0.810 55 L CB 1.534 43.601 42.059 0.012 0.000 1.205 55 L HN 0.394 nan 8.230 nan 0.000 0.422 56 V N 6.370 126.296 119.914 0.020 0.000 2.368 56 V HA 0.608 4.728 4.120 -0.000 0.000 0.266 56 V C 0.960 177.083 176.094 0.049 0.000 1.045 56 V CA -0.180 62.152 62.300 0.053 0.000 0.899 56 V CB 0.466 32.344 31.823 0.092 0.000 1.006 56 V HN 1.018 nan 8.190 nan 0.000 0.470 57 A N 5.835 128.686 122.820 0.052 0.000 2.366 57 A HA 0.320 4.640 4.320 -0.000 0.000 0.250 57 A C 0.551 178.157 177.584 0.035 0.000 1.099 57 A CA -0.308 51.753 52.037 0.040 0.000 0.794 57 A CB 0.192 19.217 19.000 0.042 0.000 1.056 57 A HN 0.755 nan 8.150 nan 0.000 0.499 58 K N 1.094 121.508 120.400 0.023 0.000 2.416 58 K HA 0.196 4.516 4.320 -0.000 0.000 0.283 58 K C -2.366 174.245 176.600 0.017 0.000 1.037 58 K CA -1.003 55.292 56.287 0.014 0.000 0.995 58 K CB 0.055 32.558 32.500 0.006 0.000 0.938 58 K HN 0.400 nan 8.250 nan 0.000 0.475 59 P HA -0.043 nan 4.420 nan 0.000 0.269 59 P C -0.684 176.621 177.300 0.007 0.000 1.209 59 P CA -0.053 63.055 63.100 0.014 0.000 0.776 59 P CB 0.720 32.420 31.700 0.000 0.000 0.876 60 S N 0.881 116.591 115.700 0.017 0.000 2.621 60 S HA 0.929 5.399 4.470 -0.000 0.000 0.302 60 S C -0.747 173.862 174.600 0.016 0.000 1.093 60 S CA -0.654 57.554 58.200 0.014 0.000 1.017 60 S CB 1.821 65.033 63.200 0.020 0.000 1.077 60 S HN 0.678 nan 8.310 nan 0.000 0.517 61 A N 0.484 123.311 122.820 0.012 0.000 2.581 61 A HA 0.756 5.076 4.320 -0.000 0.000 0.294 61 A C -0.322 177.272 177.584 0.016 0.000 1.035 61 A CA -0.531 51.516 52.037 0.017 0.000 0.684 61 A CB 0.076 19.081 19.000 0.007 0.000 1.282 61 A HN 1.986 nan 8.150 nan 0.000 0.417 62 A N 0.667 123.503 122.820 0.025 0.000 2.520 62 A HA 0.435 4.755 4.320 -0.000 0.000 0.235 62 A C 1.206 178.801 177.584 0.018 0.000 1.065 62 A CA 0.592 52.643 52.037 0.024 0.000 0.764 62 A CB -0.109 18.910 19.000 0.031 0.000 1.002 62 A HN 0.960 nan 8.150 nan 0.000 0.502 63 R N 1.026 121.534 120.500 0.015 0.000 2.154 63 R HA -0.189 4.151 4.340 -0.000 0.000 0.248 63 R C 1.809 178.118 176.300 0.015 0.000 1.155 63 R CA 1.924 58.031 56.100 0.011 0.000 0.979 63 R CB -0.412 29.895 30.300 0.011 0.000 0.869 63 R HN 0.862 nan 8.270 nan 0.000 0.452 64 I N 0.253 120.838 120.570 0.025 0.000 2.361 64 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 64 I C 1.738 177.885 176.117 0.050 0.000 1.133 64 I CA 1.336 62.658 61.300 0.035 0.000 1.413 64 I CB 0.140 38.164 38.000 0.040 0.000 1.073 64 I HN 0.192 nan 8.210 nan 0.000 0.424 65 I N -0.102 120.495 120.570 0.045 0.000 2.480 65 I HA -0.143 4.027 4.170 -0.000 0.000 0.251 65 I C 0.971 177.061 176.117 -0.045 0.000 1.124 65 I CA 0.743 62.066 61.300 0.039 0.000 1.444 65 I CB -0.204 37.827 38.000 0.051 0.000 1.098 65 I HN 0.104 nan 8.210 nan 0.000 0.428 66 D N 1.397 121.776 120.400 -0.035 0.000 2.676 66 D HA 0.029 4.669 4.640 -0.000 0.000 0.239 66 D C 0.380 176.661 176.300 -0.032 0.000 1.213 66 D CA 0.015 53.980 54.000 -0.059 0.000 0.835 66 D CB 0.011 40.789 40.800 -0.037 0.000 1.009 66 D HN 0.188 nan 8.370 nan 0.000 0.479 67 S N -1.022 114.673 115.700 -0.009 0.000 2.648 67 S HA 0.583 5.053 4.470 -0.000 0.000 0.305 67 S C -2.081 172.555 174.600 0.060 0.000 1.094 67 S CA -1.100 57.111 58.200 0.019 0.000 0.983 67 S CB 2.346 65.563 63.200 0.027 0.000 1.101 67 S HN -0.113 nan 8.310 nan 0.000 0.514 68 P HA 0.104 nan 4.420 nan 0.000 0.242 68 P C 0.037 177.415 177.300 0.129 0.000 1.197 68 P CA 0.156 63.346 63.100 0.149 0.000 0.765 68 P CB 0.027 31.783 31.700 0.093 0.000 0.936 69 R N 0.213 120.754 120.500 0.068 0.000 2.560 69 R HA 0.486 4.825 4.340 -0.000 0.000 0.270 69 R C 0.441 176.724 176.300 -0.028 0.000 1.074 69 R CA -0.680 55.407 56.100 -0.023 0.000 1.140 69 R CB 0.749 31.035 30.300 -0.024 0.000 1.073 69 R HN 0.035 nan 8.270 nan 0.000 0.527 70 I N 2.678 123.168 120.570 -0.133 0.000 2.328 70 I HA 0.179 4.349 4.170 -0.000 0.000 0.287 70 I C -0.461 175.709 176.117 0.087 0.000 1.012 70 I CA -0.875 60.376 61.300 -0.082 0.000 1.195 70 I CB 1.230 39.053 38.000 -0.295 0.000 1.350 70 I HN 0.425 nan 8.210 nan 0.000 0.464 71 N N 5.411 124.229 118.700 0.197 0.000 2.508 71 N HA 0.343 5.083 4.740 -0.000 0.000 0.264 71 N C -0.638 174.934 175.510 0.104 0.000 1.216 71 N CA -0.151 52.978 53.050 0.132 0.000 0.943 71 N CB 2.243 40.846 38.487 0.194 0.000 1.113 71 N HN 0.350 nan 8.380 nan 0.000 0.447 72 V N 1.555 121.435 119.914 -0.057 0.000 2.808 72 V HA 0.414 4.534 4.120 -0.000 0.000 0.308 72 V C -0.864 175.222 176.094 -0.013 0.000 1.099 72 V CA -0.946 61.295 62.300 -0.098 0.000 0.920 72 V CB 1.860 33.355 31.823 -0.546 0.000 1.014 72 V HN 0.719 nan 8.190 nan 0.000 0.425 73 R N 7.809 128.354 120.500 0.076 0.000 2.423 73 R HA 0.477 4.817 4.340 -0.000 0.000 0.293 73 R C -1.912 174.458 176.300 0.117 0.000 1.196 73 R CA -1.581 54.563 56.100 0.074 0.000 1.262 73 R CB 1.501 31.848 30.300 0.078 0.000 1.116 73 R HN 0.643 nan 8.270 nan 0.000 0.566 74 P HA -0.056 nan 4.420 nan 0.000 0.221 74 P C -0.161 177.069 177.300 -0.117 0.000 1.150 74 P CA 0.993 64.000 63.100 -0.155 0.000 0.800 74 P CB 0.370 31.925 31.700 -0.242 0.000 0.787 75 T N -5.847 108.680 114.554 -0.044 0.000 2.896 75 T HA 0.452 4.802 4.350 -0.000 0.000 0.297 75 T C -2.506 172.198 174.700 0.007 0.000 1.108 75 T CA -2.066 60.022 62.100 -0.020 0.000 1.004 75 T CB 1.748 70.596 68.868 -0.033 0.000 1.159 75 T HN -0.330 nan 8.240 nan 0.000 0.499 76 P HA 0.051 nan 4.420 nan 0.000 0.216 76 P C 1.474 178.784 177.300 0.016 0.000 1.150 76 P CA 1.100 64.212 63.100 0.020 0.000 0.837 76 P CB -0.252 31.457 31.700 0.016 0.000 0.786 77 G N -1.184 107.622 108.800 0.009 0.000 3.262 77 G HA2 0.008 3.968 3.960 -0.000 0.000 0.228 77 G HA3 0.008 3.968 3.960 -0.000 0.000 0.228 77 G C 0.040 174.946 174.900 0.010 0.000 1.197 77 G CA 0.043 45.148 45.100 0.009 0.000 0.819 77 G HN 0.249 nan 8.290 nan 0.000 0.531 78 E N -0.104 120.102 120.200 0.010 0.000 2.290 78 E HA 0.499 4.849 4.350 -0.000 0.000 0.274 78 E C -1.291 175.314 176.600 0.008 0.000 0.889 78 E CA -0.616 55.787 56.400 0.005 0.000 0.760 78 E CB 1.847 31.543 29.700 -0.006 0.000 1.206 78 E HN -0.041 nan 8.360 nan 0.000 0.419 79 L N 3.306 124.533 121.223 0.007 0.000 2.341 79 L HA 0.478 4.818 4.340 -0.000 0.000 0.278 79 L C -0.132 176.730 176.870 -0.014 0.000 1.005 79 L CA -0.470 54.373 54.840 0.005 0.000 0.818 79 L CB 1.860 43.932 42.059 0.022 0.000 1.259 79 L HN 0.574 nan 8.230 nan 0.000 0.418 80 Q N 1.147 120.921 119.800 -0.043 0.000 2.814 80 Q HA 0.739 5.079 4.340 -0.000 0.000 0.283 80 Q C -1.232 174.692 176.000 -0.126 0.000 1.071 80 Q CA -0.736 55.026 55.803 -0.069 0.000 0.849 80 Q CB 3.062 31.756 28.738 -0.074 0.000 1.437 80 Q HN 0.472 nan 8.270 nan 0.000 0.492 81 V N -2.048 117.752 119.914 -0.191 0.000 2.735 81 V HA 0.509 4.629 4.120 -0.000 0.000 0.310 81 V C -1.241 174.662 176.094 -0.319 0.000 1.061 81 V CA -1.027 61.127 62.300 -0.244 0.000 0.913 81 V CB 0.929 32.620 31.823 -0.220 0.000 1.005 81 V HN 0.602 nan 8.190 nan 0.000 0.428 82 Y N 1.848 122.067 120.300 -0.136 0.000 2.526 82 Y HA 0.325 4.875 4.550 -0.000 0.000 0.330 82 Y C 0.893 176.684 175.900 -0.183 0.000 1.156 82 Y CA 0.602 58.648 58.100 -0.089 0.000 1.419 82 Y CB -0.053 38.379 38.460 -0.046 0.000 1.250 82 Y HN 0.734 nan 8.280 nan 0.000 0.540 83 H N 0.586 119.756 119.070 0.166 0.000 2.610 83 H HA 0.376 4.932 4.556 -0.000 0.000 0.336 83 H C 1.011 176.388 175.328 0.082 0.000 1.087 83 H CA 0.598 56.701 56.048 0.092 0.000 1.405 83 H CB 0.929 30.726 29.762 0.059 0.000 1.460 83 H HN 0.865 nan 8.280 nan 0.000 0.538 84 G N 1.308 110.196 108.800 0.147 0.000 2.179 84 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.257 84 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.257 84 G C 0.001 174.922 174.900 0.035 0.000 1.010 84 G CA 0.273 45.419 45.100 0.078 0.000 0.736 84 G HN 0.880 nan 8.290 nan 0.000 0.513 85 A N -1.193 121.647 122.820 0.033 0.000 2.449 85 A HA 1.063 5.383 4.320 -0.000 0.000 0.302 85 A C 0.301 177.845 177.584 -0.067 0.000 1.048 85 A CA 0.339 52.383 52.037 0.012 0.000 0.708 85 A CB 1.902 20.961 19.000 0.099 0.000 1.274 85 A HN 1.950 nan 8.150 nan 0.000 0.410 86 G N -0.570 108.162 108.800 -0.113 0.000 2.649 86 G HA2 0.558 4.518 3.960 -0.000 0.000 0.290 86 G HA3 0.558 4.518 3.960 -0.000 0.000 0.290 86 G C -1.690 173.129 174.900 -0.134 0.000 1.426 86 G CA -0.685 44.310 45.100 -0.175 0.000 0.794 86 G HN 0.697 nan 8.290 nan 0.000 0.483 87 W N 0.256 121.583 121.300 0.044 0.000 2.365 87 W HA 0.500 5.160 4.660 -0.000 0.000 0.316 87 W C 1.244 177.760 176.519 -0.006 0.000 1.164 87 W CA -0.275 57.083 57.345 0.021 0.000 1.204 87 W CB 2.084 31.516 29.460 -0.047 0.000 1.213 87 W HN 0.767 nan 8.180 nan 0.000 0.539 88 A N 2.384 125.365 122.820 0.269 0.000 1.948 88 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 88 A C 0.799 178.435 177.584 0.087 0.000 1.177 88 A CA 1.439 53.554 52.037 0.130 0.000 0.636 88 A CB -0.316 18.745 19.000 0.102 0.000 0.815 88 A HN 0.748 nan 8.150 nan 0.000 0.449 89 Q N -1.432 118.414 119.800 0.077 0.000 2.433 89 Q HA 0.446 4.786 4.340 -0.000 0.000 0.279 89 Q C -2.801 173.194 176.000 -0.009 0.000 1.105 89 Q CA -2.591 53.216 55.803 0.007 0.000 0.815 89 Q CB 1.879 30.587 28.738 -0.050 0.000 1.403 89 Q HN 0.067 nan 8.270 nan 0.000 0.435 90 P HA -0.027 nan 4.420 nan 0.000 0.270 90 P C -0.479 176.659 177.300 -0.270 0.000 1.223 90 P CA 0.234 63.278 63.100 -0.093 0.000 0.785 90 P CB 0.579 32.234 31.700 -0.075 0.000 0.923 91 A N 1.795 124.349 122.820 -0.444 0.000 1.898 91 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 91 A C 2.011 179.204 177.584 -0.652 0.000 1.181 91 A CA 2.406 53.885 52.037 -0.929 0.000 0.620 91 A CB -2.100 15.984 19.000 -1.527 0.000 0.819 91 A HN 0.645 nan 8.150 nan 0.000 0.442 92 T N -1.754 112.571 114.554 -0.382 0.000 2.759 92 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 92 T C 1.271 175.877 174.700 -0.157 0.000 1.042 92 T CA 1.701 63.678 62.100 -0.206 0.000 1.140 92 T CB -0.523 68.273 68.868 -0.121 0.000 0.864 92 T HN 0.393 nan 8.240 nan 0.000 0.455 93 D N 1.109 121.414 120.400 -0.158 0.000 2.183 93 D HA 0.091 4.731 4.640 -0.000 0.000 0.203 93 D C 2.142 178.371 176.300 -0.119 0.000 0.969 93 D CA 0.851 54.787 54.000 -0.108 0.000 0.842 93 D CB -0.359 40.392 40.800 -0.081 0.000 0.957 93 D HN 0.468 nan 8.370 nan 0.000 0.484 94 M N -0.106 119.378 119.600 -0.193 0.000 2.159 94 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 94 M C 2.170 178.400 176.300 -0.118 0.000 1.063 94 M CA 0.884 56.075 55.300 -0.181 0.000 1.110 94 M CB -0.150 32.264 32.600 -0.310 0.000 1.374 94 M HN 0.007 nan 8.290 nan 0.000 0.411 95 L N 0.478 121.627 121.223 -0.123 0.000 2.044 95 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 95 L C 2.432 179.283 176.870 -0.031 0.000 1.075 95 L CA 1.778 56.588 54.840 -0.050 0.000 0.747 95 L CB -0.486 41.560 42.059 -0.022 0.000 0.903 95 L HN 0.277 nan 8.230 nan 0.000 0.435 96 E N -0.543 119.636 120.200 -0.034 0.000 2.085 96 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 96 E C 1.501 178.103 176.600 0.004 0.000 0.994 96 E CA 1.742 58.140 56.400 -0.004 0.000 0.801 96 E CB 0.002 29.696 29.700 -0.010 0.000 0.743 96 E HN 0.578 nan 8.360 nan 0.000 0.453 97 D N -0.532 119.858 120.400 -0.017 0.000 2.183 97 D HA -0.048 4.592 4.640 -0.000 0.000 0.203 97 D C 1.996 178.293 176.300 -0.006 0.000 0.969 97 D CA 0.621 54.617 54.000 -0.006 0.000 0.842 97 D CB -0.146 40.644 40.800 -0.017 0.000 0.957 97 D HN 0.010 nan 8.370 nan 0.000 0.484 98 S N -0.238 115.448 115.700 -0.023 0.000 2.368 98 S HA -0.075 4.395 4.470 -0.000 0.000 0.224 98 S C 2.247 176.818 174.600 -0.049 0.000 1.029 98 S CA 0.397 58.577 58.200 -0.033 0.000 0.988 98 S CB -0.093 63.082 63.200 -0.041 0.000 0.838 98 S HN 0.072 nan 8.310 nan 0.000 0.462 99 V N 1.341 121.233 119.914 -0.038 0.000 2.261 99 V HA -0.127 3.992 4.120 -0.000 0.000 0.246 99 V C 2.326 178.439 176.094 0.032 0.000 1.047 99 V CA 1.484 63.748 62.300 -0.061 0.000 1.015 99 V CB -0.637 31.205 31.823 0.031 0.000 0.642 99 V HN 0.318 nan 8.190 nan 0.000 0.446 100 V N -0.079 119.918 119.914 0.138 0.000 2.295 100 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 100 V C 2.596 178.771 176.094 0.134 0.000 1.049 100 V CA 2.076 64.498 62.300 0.204 0.000 1.024 100 V CB -0.771 31.125 31.823 0.122 0.000 0.648 100 V HN 0.485 nan 8.190 nan 0.000 0.447 101 R N 0.223 120.758 120.500 0.059 0.000 2.091 101 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 101 R C 2.385 178.700 176.300 0.025 0.000 1.136 101 R CA 1.520 57.643 56.100 0.039 0.000 0.959 101 R CB -0.614 29.697 30.300 0.018 0.000 0.856 101 R HN 0.536 nan 8.270 nan 0.000 0.437 102 A N 0.699 123.496 122.820 -0.037 0.000 1.969 102 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 102 A C 1.815 179.343 177.584 -0.093 0.000 1.169 102 A CA 0.999 52.984 52.037 -0.086 0.000 0.635 102 A CB -0.478 18.423 19.000 -0.165 0.000 0.810 102 A HN 0.157 nan 8.150 nan 0.000 0.445 103 F N 0.396 120.350 119.950 0.007 0.000 2.102 103 F HA -0.133 4.393 4.527 -0.000 0.000 0.298 103 F C 2.392 178.194 175.800 0.004 0.000 1.105 103 F CA 1.717 59.710 58.000 -0.012 0.000 1.239 103 F CB -0.687 38.294 39.000 -0.032 0.000 0.991 103 F HN 0.312 nan 8.300 nan 0.000 0.474 104 E N -0.148 120.163 120.200 0.184 0.000 2.051 104 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 104 E C 1.396 178.046 176.600 0.083 0.000 0.991 104 E CA 1.501 57.965 56.400 0.106 0.000 0.799 104 E CB -0.204 29.542 29.700 0.076 0.000 0.748 104 E HN 0.297 nan 8.360 nan 0.000 0.449 105 D N -0.395 120.050 120.400 0.074 0.000 2.363 105 D HA -0.041 4.599 4.640 -0.000 0.000 0.226 105 D C 1.690 178.039 176.300 0.081 0.000 1.020 105 D CA 0.491 54.527 54.000 0.061 0.000 0.892 105 D CB 0.100 40.926 40.800 0.044 0.000 0.900 105 D HN 0.111 nan 8.370 nan 0.000 0.531 106 S N -0.931 114.843 115.700 0.124 0.000 2.446 106 S HA 0.141 4.611 4.470 -0.000 0.000 0.225 106 S C 1.959 176.639 174.600 0.133 0.000 1.016 106 S CA 0.767 59.077 58.200 0.184 0.000 0.943 106 S CB 0.133 63.522 63.200 0.315 0.000 0.786 106 S HN 0.245 nan 8.310 nan 0.000 0.508 107 G N 1.599 110.455 108.800 0.093 0.000 2.184 107 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.264 107 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.264 107 G C 0.910 175.844 174.900 0.057 0.000 0.975 107 G CA 0.574 45.709 45.100 0.058 0.000 0.642 107 G HN 0.476 nan 8.290 nan 0.000 0.536 108 K N -0.523 119.933 120.400 0.094 0.000 2.356 108 K HA 0.420 4.740 4.320 -0.000 0.000 0.195 108 K C 0.862 177.429 176.600 -0.055 0.000 1.037 108 K CA 0.360 56.686 56.287 0.066 0.000 1.014 108 K CB 0.960 33.569 32.500 0.182 0.000 0.815 108 K HN 0.650 nan 8.250 nan 0.000 0.507 109 I N -0.550 119.983 120.570 -0.062 0.000 2.571 109 I HA 0.204 4.374 4.170 -0.000 0.000 0.286 109 I C 0.089 176.138 176.117 -0.113 0.000 1.134 109 I CA -0.276 60.914 61.300 -0.184 0.000 1.052 109 I CB 1.907 39.732 38.000 -0.292 0.000 1.237 109 I HN -0.074 nan 8.210 nan 0.000 0.435 110 A N 5.612 128.358 122.820 -0.124 0.000 2.072 110 A HA 0.549 4.869 4.320 -0.000 0.000 0.216 110 A C 0.985 178.530 177.584 -0.065 0.000 1.156 110 A CA 0.969 52.963 52.037 -0.071 0.000 0.701 110 A CB -0.035 18.929 19.000 -0.060 0.000 0.816 110 A HN 0.830 nan 8.150 nan 0.000 0.458 111 A N 0.433 123.195 122.820 -0.098 0.000 2.483 111 A HA 0.590 4.910 4.320 -0.000 0.000 0.308 111 A C -0.781 176.753 177.584 -0.082 0.000 1.291 111 A CA -0.351 51.645 52.037 -0.068 0.000 0.774 111 A CB 0.573 19.546 19.000 -0.045 0.000 1.134 111 A HN 0.412 nan 8.150 nan 0.000 0.471 112 V N 0.574 120.453 119.914 -0.059 0.000 2.656 112 V HA 0.945 5.065 4.120 -0.000 0.000 0.307 112 V C 0.240 176.323 176.094 -0.018 0.000 1.051 112 V CA -0.229 62.031 62.300 -0.067 0.000 0.893 112 V CB 1.248 33.046 31.823 -0.042 0.000 0.999 112 V HN 1.363 nan 8.190 nan 0.000 0.426 113 A N 3.955 126.767 122.820 -0.012 0.000 2.593 113 A HA 0.910 5.230 4.320 -0.000 0.000 0.290 113 A C -0.444 177.147 177.584 0.012 0.000 1.126 113 A CA -0.876 51.164 52.037 0.004 0.000 0.695 113 A CB 1.933 20.933 19.000 -0.000 0.000 1.290 113 A HN 0.798 nan 8.150 nan 0.000 0.414 114 R N -0.578 119.931 120.500 0.015 0.000 2.449 114 R HA 0.737 5.077 4.340 -0.000 0.000 0.130 114 R C -0.365 175.941 176.300 0.011 0.000 1.404 114 R CA -0.486 55.624 56.100 0.017 0.000 1.271 114 R CB 0.019 30.330 30.300 0.018 0.000 1.431 114 R HN 0.630 nan 8.270 nan 0.000 0.477 122 D N 1.115 121.474 120.400 -0.069 0.000 2.110 122 D HA 0.084 4.724 4.640 -0.000 0.000 0.202 122 D C -0.119 175.846 176.300 -0.558 0.000 0.975 122 D CA 1.620 55.446 54.000 -0.291 0.000 0.839 122 D CB 0.050 40.773 40.800 -0.128 0.000 0.996 122 D HN 0.581 nan 8.370 nan 0.000 0.464 123 Y N -0.021 120.247 120.300 -0.053 0.000 2.509 123 Y HA 0.345 4.895 4.550 0.000 0.000 0.341 123 Y C 0.331 176.199 175.900 -0.053 0.000 1.038 123 Y CA -0.901 57.134 58.100 -0.108 0.000 1.089 123 Y CB 1.883 40.192 38.460 -0.251 0.000 1.241 123 Y HN -0.380 nan 8.280 nan 0.000 0.468 124 K N 2.696 123.168 120.400 0.119 0.000 2.413 124 K HA 0.469 4.789 4.320 -0.000 0.000 0.257 124 K C -2.017 174.643 176.600 0.099 0.000 0.946 124 K CA -0.868 55.465 56.287 0.077 0.000 0.823 124 K CB 1.324 33.846 32.500 0.037 0.000 1.109 124 K HN 0.658 nan 8.250 nan 0.000 0.427 125 L N 4.127 125.407 121.223 0.095 0.000 2.255 125 L HA 0.471 4.811 4.340 -0.000 0.000 0.289 125 L C -1.040 175.905 176.870 0.124 0.000 1.046 125 L CA 0.066 54.987 54.840 0.135 0.000 0.816 125 L CB 0.850 43.003 42.059 0.157 0.000 1.197 125 L HN 0.689 nan 8.230 nan 0.000 0.427 126 A N 6.839 129.738 122.820 0.131 0.000 2.287 126 A HA 0.738 5.058 4.320 -0.000 0.000 0.317 126 A C -0.610 177.039 177.584 0.107 0.000 1.220 126 A CA -0.457 51.642 52.037 0.102 0.000 0.835 126 A CB 0.288 19.338 19.000 0.083 0.000 1.180 126 A HN 0.696 nan 8.150 nan 0.000 0.500 127 I N 1.932 122.553 120.570 0.085 0.000 2.378 127 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 127 I C -0.759 175.393 176.117 0.058 0.000 0.992 127 I CA -0.447 60.898 61.300 0.075 0.000 1.154 127 I CB 1.997 40.035 38.000 0.063 0.000 1.315 127 I HN 0.645 nan 8.210 nan 0.000 0.448 128 D N 5.624 126.059 120.400 0.059 0.000 2.344 128 D HA 0.392 5.032 4.640 -0.000 0.000 0.239 128 D C -0.939 175.396 176.300 0.059 0.000 1.064 128 D CA -0.250 53.780 54.000 0.050 0.000 0.829 128 D CB 1.710 42.537 40.800 0.045 0.000 1.129 128 D HN 0.093 nan 8.370 nan 0.000 0.506 129 V N 5.827 125.777 119.914 0.060 0.000 2.406 129 V HA 0.336 4.456 4.120 -0.000 0.000 0.272 129 V C 1.359 177.507 176.094 0.090 0.000 1.043 129 V CA -0.214 62.139 62.300 0.089 0.000 0.915 129 V CB 1.317 33.198 31.823 0.096 0.000 0.988 129 V HN 0.595 nan 8.190 nan 0.000 0.466 130 R N 3.125 123.684 120.500 0.098 0.000 2.142 130 R HA 0.349 4.689 4.340 -0.000 0.000 0.204 130 R C 0.387 176.748 176.300 0.102 0.000 1.059 130 R CA 0.254 56.403 56.100 0.081 0.000 1.055 130 R CB 0.445 30.781 30.300 0.060 0.000 0.976 130 R HN 0.498 nan 8.270 nan 0.000 0.483 131 R N 0.132 120.709 120.500 0.129 0.000 2.574 131 R HA 0.298 4.638 4.340 -0.000 0.000 0.288 131 R C -1.749 174.694 176.300 0.239 0.000 1.004 131 R CA -0.534 55.658 56.100 0.154 0.000 0.895 131 R CB 2.067 32.424 30.300 0.095 0.000 1.191 131 R HN -0.058 nan 8.270 nan 0.000 0.444 132 F N 3.636 123.674 119.950 0.146 0.000 2.824 132 F HA 0.229 4.756 4.527 -0.000 0.000 0.375 132 F C -0.850 175.163 175.800 0.354 0.000 1.190 132 F CA -0.242 57.896 58.000 0.230 0.000 1.180 132 F CB 0.840 39.912 39.000 0.120 0.000 1.477 132 F HN 0.501 nan 8.300 nan 0.000 0.542 133 E N 1.143 121.603 120.200 0.432 0.000 2.392 133 E HA 0.343 4.693 4.350 -0.000 0.000 0.279 133 E C -1.534 175.256 176.600 0.316 0.000 0.964 133 E CA -1.155 55.511 56.400 0.443 0.000 0.777 133 E CB 1.736 31.577 29.700 0.234 0.000 1.249 133 E HN 0.147 nan 8.360 nan 0.000 0.449 134 S N 1.193 117.095 115.700 0.337 0.000 2.422 134 S HA 0.126 4.596 4.470 -0.000 0.000 0.283 134 S C -0.936 173.686 174.600 0.035 0.000 1.163 134 S CA -0.347 57.913 58.200 0.101 0.000 1.054 134 S CB 0.059 63.448 63.200 0.314 0.000 0.967 134 S HN 0.487 nan 8.310 nan 0.000 0.499 135 D N 3.887 124.249 120.400 -0.063 0.000 2.381 135 D HA 0.272 4.912 4.640 -0.000 0.000 0.235 135 D C 0.161 176.439 176.300 -0.038 0.000 1.068 135 D CA -0.473 53.525 54.000 -0.003 0.000 0.832 135 D CB 0.563 41.353 40.800 -0.016 0.000 1.101 135 D HN 0.575 nan 8.370 nan 0.000 0.515 136 Y N 3.275 123.570 120.300 -0.009 0.000 2.395 136 Y HA 0.097 4.647 4.550 0.000 0.000 0.293 136 Y C 1.917 177.810 175.900 -0.012 0.000 1.123 136 Y CA 0.980 59.076 58.100 -0.006 0.000 1.227 136 Y CB 0.042 38.503 38.460 0.000 0.000 1.012 136 Y HN 0.663 nan 8.280 nan 0.000 0.552 137 A N 0.660 123.557 122.820 0.130 0.000 2.511 137 A HA -0.147 4.173 4.320 -0.000 0.000 0.297 137 A C 1.490 179.114 177.584 0.066 0.000 1.476 137 A CA 0.845 52.921 52.037 0.066 0.000 0.757 137 A CB -2.133 16.879 19.000 0.021 0.000 1.072 137 A HN 1.223 nan 8.150 nan 0.000 0.413 138 G N -1.541 107.308 108.800 0.082 0.000 2.422 138 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.301 138 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.301 138 G C 0.093 175.035 174.900 0.071 0.000 0.981 138 G CA 1.184 46.322 45.100 0.064 0.000 0.994 138 G HN 1.172 nan 8.290 nan 0.000 0.514 139 Q N -1.254 118.615 119.800 0.114 0.000 2.572 139 Q HA 0.570 4.910 4.340 -0.000 0.000 0.284 139 Q C 1.134 177.232 176.000 0.163 0.000 1.091 139 Q CA -0.320 55.539 55.803 0.094 0.000 0.840 139 Q CB 1.409 30.176 28.738 0.048 0.000 1.433 139 Q HN 0.120 nan 8.270 nan 0.000 0.471 140 S N -0.570 115.199 115.700 0.116 0.000 2.406 140 S HA 0.196 4.666 4.470 -0.000 0.000 0.224 140 S C 0.560 175.269 174.600 0.182 0.000 1.030 140 S CA 0.471 58.757 58.200 0.143 0.000 0.958 140 S CB 0.310 63.555 63.200 0.076 0.000 0.811 140 S HN 0.316 nan 8.310 nan 0.000 0.489 141 L N 2.679 123.930 121.223 0.047 0.000 2.329 141 L HA 0.529 4.869 4.340 -0.000 0.000 0.279 141 L C -2.409 174.296 176.870 -0.275 0.000 1.014 141 L CA -2.262 52.518 54.840 -0.100 0.000 0.814 141 L CB 1.754 43.767 42.059 -0.077 0.000 1.257 141 L HN 0.048 nan 8.230 nan 0.000 0.424 142 P HA 0.379 nan 4.420 nan 0.000 0.281 142 P C -1.376 175.725 177.300 -0.332 0.000 1.264 142 P CA -0.591 62.145 63.100 -0.606 0.000 0.824 142 P CB 1.675 32.792 31.700 -0.971 0.000 1.092 143 A N 0.886 123.547 122.820 -0.266 0.000 2.303 143 A HA 0.642 4.962 4.320 -0.000 0.000 0.320 143 A C 0.061 177.440 177.584 -0.342 0.000 1.192 143 A CA -0.834 51.054 52.037 -0.249 0.000 0.821 143 A CB 0.551 19.445 19.000 -0.176 0.000 1.188 143 A HN 0.573 nan 8.150 nan 0.000 0.492 144 A N 2.547 125.067 122.820 -0.502 0.000 2.491 144 A HA 0.552 4.872 4.320 -0.000 0.000 0.261 144 A C 0.344 177.558 177.584 -0.617 0.000 1.101 144 A CA 0.371 51.837 52.037 -0.952 0.000 0.772 144 A CB -0.384 17.795 19.000 -1.369 0.000 1.043 144 A HN 0.769 nan 8.150 nan 0.000 0.501 145 T N 3.678 117.946 114.554 -0.477 0.000 2.840 145 T HA 0.557 4.907 4.350 -0.000 0.000 0.287 145 T C -0.448 174.152 174.700 -0.167 0.000 0.991 145 T CA -0.014 61.949 62.100 -0.228 0.000 0.964 145 T CB 0.587 69.382 68.868 -0.122 0.000 0.954 145 T HN 0.470 nan 8.240 nan 0.000 0.438 146 I N 2.862 123.346 120.570 -0.143 0.000 2.418 146 I HA 0.453 4.623 4.170 -0.000 0.000 0.287 146 I C -0.068 176.047 176.117 -0.004 0.000 1.008 146 I CA -0.727 60.517 61.300 -0.093 0.000 1.104 146 I CB 2.005 39.926 38.000 -0.132 0.000 1.264 146 I HN 0.564 nan 8.210 nan 0.000 0.438 147 E N 7.952 128.181 120.200 0.047 0.000 2.199 147 E HA 0.690 5.040 4.350 -0.000 0.000 0.265 147 E C -1.810 174.841 176.600 0.085 0.000 0.882 147 E CA -0.702 55.733 56.400 0.058 0.000 0.759 147 E CB 1.953 31.677 29.700 0.040 0.000 1.148 147 E HN 0.536 nan 8.360 nan 0.000 0.412 148 L N 1.625 122.904 121.223 0.093 0.000 2.469 148 L HA 0.625 4.965 4.340 -0.000 0.000 0.256 148 L C -1.409 175.522 176.870 0.101 0.000 1.006 148 L CA -0.889 54.009 54.840 0.097 0.000 0.832 148 L CB 1.850 43.968 42.059 0.098 0.000 1.421 148 L HN 0.468 nan 8.230 nan 0.000 0.410 149 N N 0.981 119.727 118.700 0.076 0.000 2.354 149 N HA 0.760 5.500 4.740 -0.000 0.000 0.287 149 N C -1.532 174.021 175.510 0.072 0.000 1.016 149 N CA -0.168 52.913 53.050 0.052 0.000 0.871 149 N CB 2.310 40.810 38.487 0.021 0.000 1.299 149 N HN 1.123 nan 8.380 nan 0.000 0.482 150 A N 3.399 126.261 122.820 0.070 0.000 2.317 150 A HA 0.509 4.829 4.320 -0.000 0.000 0.327 150 A C -0.437 177.253 177.584 0.176 0.000 1.178 150 A CA -0.558 51.552 52.037 0.121 0.000 0.817 150 A CB 0.798 19.886 19.000 0.148 0.000 1.189 150 A HN 0.671 nan 8.150 nan 0.000 0.489 151 K N 1.184 121.716 120.400 0.220 0.000 2.207 151 K HA 0.541 4.860 4.320 -0.000 0.000 0.255 151 K C -1.486 175.289 176.600 0.291 0.000 0.941 151 K CA -0.707 55.734 56.287 0.256 0.000 0.825 151 K CB 2.168 34.759 32.500 0.153 0.000 1.119 151 K HN 0.503 nan 8.250 nan 0.000 0.430 152 L N 4.438 125.834 121.223 0.288 0.000 2.287 152 L HA 0.435 4.775 4.340 -0.000 0.000 0.287 152 L C -1.419 175.522 176.870 0.119 0.000 1.022 152 L CA -0.326 54.596 54.840 0.137 0.000 0.814 152 L CB 0.743 42.753 42.059 -0.081 0.000 1.217 152 L HN 0.523 nan 8.230 nan 0.000 0.420 153 L N 4.369 125.673 121.223 0.136 0.000 2.334 153 L HA 0.456 4.796 4.340 -0.000 0.000 0.273 153 L C -0.296 176.673 176.870 0.166 0.000 1.013 153 L CA -0.772 54.144 54.840 0.127 0.000 0.816 153 L CB 1.608 43.711 42.059 0.074 0.000 1.278 153 L HN 0.563 nan 8.230 nan 0.000 0.431 154 H N 1.383 120.448 119.070 -0.009 0.000 2.705 154 H HA 0.147 4.703 4.556 -0.000 0.000 0.291 154 H C 0.419 175.639 175.328 -0.181 0.000 1.085 154 H CA -0.342 55.581 56.048 -0.209 0.000 1.357 154 H CB 1.493 31.143 29.762 -0.187 0.000 1.419 154 H HN 0.741 nan 8.280 nan 0.000 0.462 155 S N 2.813 118.230 115.700 -0.473 0.000 2.387 155 S HA -0.199 4.271 4.470 -0.000 0.000 0.230 155 S C 2.263 176.708 174.600 -0.258 0.000 1.035 155 S CA 1.266 59.294 58.200 -0.287 0.000 1.014 155 S CB 0.006 63.056 63.200 -0.251 0.000 0.836 155 S HN 0.588 nan 8.310 nan 0.000 0.466 156 S N 1.814 117.274 115.700 -0.400 0.000 2.378 156 S HA -0.147 4.323 4.470 -0.000 0.000 0.221 156 S C 1.435 175.984 174.600 -0.085 0.000 1.037 156 S CA 1.623 59.689 58.200 -0.223 0.000 1.069 156 S CB -0.460 62.603 63.200 -0.227 0.000 1.006 156 S HN 0.589 nan 8.310 nan 0.000 0.423 157 D N 0.512 120.910 120.400 -0.004 0.000 2.340 157 D HA 0.058 4.698 4.640 -0.000 0.000 0.220 157 D C -0.016 176.291 176.300 0.011 0.000 1.039 157 D CA 0.119 54.136 54.000 0.027 0.000 0.866 157 D CB -0.251 40.591 40.800 0.070 0.000 0.913 157 D HN 0.432 nan 8.370 nan 0.000 0.523 158 Q N 0.442 120.238 119.800 -0.007 0.000 2.443 158 Q HA -0.231 4.109 4.340 -0.000 0.000 0.337 158 Q C -0.122 175.895 176.000 0.027 0.000 1.401 158 Q CA 0.407 56.211 55.803 0.002 0.000 0.943 158 Q CB -1.311 27.426 28.738 -0.002 0.000 1.177 158 Q HN 0.304 nan 8.270 nan 0.000 0.394 159 R N 0.390 120.921 120.500 0.053 0.000 2.295 159 R HA 0.410 4.750 4.340 -0.000 0.000 0.324 159 R C -0.498 175.843 176.300 0.067 0.000 0.968 159 R CA -0.545 55.589 56.100 0.058 0.000 0.837 159 R CB 1.119 31.458 30.300 0.065 0.000 1.133 159 R HN 0.065 nan 8.270 nan 0.000 0.450 160 V N 6.335 126.280 119.914 0.052 0.000 2.425 160 V HA -0.035 4.085 4.120 -0.000 0.000 0.276 160 V C 1.399 177.523 176.094 0.050 0.000 1.017 160 V CA 0.040 62.377 62.300 0.061 0.000 1.062 160 V CB 0.971 32.829 31.823 0.058 0.000 0.997 160 V HN 0.753 nan 8.190 nan 0.000 0.476 161 V N 4.288 124.234 119.914 0.054 0.000 2.323 161 V HA 0.193 4.313 4.120 -0.000 0.000 0.244 161 V C 0.986 177.083 176.094 0.006 0.000 1.041 161 V CA 1.952 64.254 62.300 0.003 0.000 1.025 161 V CB -0.152 31.646 31.823 -0.042 0.000 0.656 161 V HN 1.041 nan 8.190 nan 0.000 0.451 162 A N -1.794 121.068 122.820 0.069 0.000 2.515 162 A HA 0.712 5.032 4.320 -0.000 0.000 0.292 162 A C -0.857 176.933 177.584 0.343 0.000 1.065 162 A CA 0.079 52.221 52.037 0.176 0.000 0.641 162 A CB 1.447 20.555 19.000 0.181 0.000 1.306 162 A HN 0.041 nan 8.150 nan 0.000 0.441 163 S N -0.869 115.046 115.700 0.358 0.000 2.537 163 S HA 0.829 5.299 4.470 -0.000 0.000 0.270 163 S C -1.091 173.538 174.600 0.049 0.000 1.142 163 S CA -0.501 57.833 58.200 0.222 0.000 0.870 163 S CB 1.525 64.789 63.200 0.106 0.000 1.112 163 S HN 1.137 nan 8.310 nan 0.000 0.466 164 R N 1.838 122.193 120.500 -0.242 0.000 2.563 164 R HA 0.405 4.745 4.340 -0.000 0.000 0.262 164 R C -1.603 174.374 176.300 -0.539 0.000 1.128 164 R CA -0.353 55.419 56.100 -0.547 0.000 0.969 164 R CB 1.574 31.188 30.300 -1.144 0.000 1.251 164 R HN 0.614 nan 8.270 nan 0.000 0.442 165 T N 4.440 118.717 114.554 -0.462 0.000 2.817 165 T HA 0.433 4.783 4.350 -0.000 0.000 0.293 165 T C -0.894 173.507 174.700 -0.499 0.000 0.964 165 T CA 0.245 62.160 62.100 -0.310 0.000 1.085 165 T CB 0.165 68.928 68.868 -0.175 0.000 0.921 165 T HN 0.236 nan 8.240 nan 0.000 0.502 166 F N 1.834 121.689 119.950 -0.158 0.000 2.467 166 F HA 0.450 4.977 4.527 -0.000 0.000 0.336 166 F C 0.702 176.452 175.800 -0.083 0.000 1.123 166 F CA -0.822 57.098 58.000 -0.133 0.000 0.964 166 F CB 1.940 40.853 39.000 -0.144 0.000 1.136 166 F HN 0.363 nan 8.300 nan 0.000 0.447 167 T N 3.164 117.764 114.554 0.076 0.000 2.841 167 T HA 0.651 5.001 4.350 -0.000 0.000 0.285 167 T C -0.855 173.859 174.700 0.024 0.000 0.991 167 T CA -0.676 61.444 62.100 0.034 0.000 0.966 167 T CB 1.654 70.519 68.868 -0.006 0.000 0.962 167 T HN 0.249 nan 8.240 nan 0.000 0.438 168 V N 2.174 122.087 119.914 -0.001 0.000 2.588 168 V HA 0.861 4.981 4.120 -0.000 0.000 0.304 168 V C -0.464 175.585 176.094 -0.074 0.000 1.042 168 V CA -0.859 61.425 62.300 -0.028 0.000 0.877 168 V CB 1.807 33.614 31.823 -0.027 0.000 0.996 168 V HN 1.107 nan 8.190 nan 0.000 0.425 169 A N 5.569 128.340 122.820 -0.081 0.000 2.335 169 A HA 0.908 5.228 4.320 -0.000 0.000 0.304 169 A C -0.685 176.825 177.584 -0.123 0.000 1.118 169 A CA -0.762 51.203 52.037 -0.120 0.000 0.757 169 A CB 1.264 20.205 19.000 -0.098 0.000 1.188 169 A HN 0.618 nan 8.150 nan 0.000 0.460 170 R N 3.143 123.541 120.500 -0.170 0.000 2.439 170 R HA 0.471 4.811 4.340 -0.000 0.000 0.310 170 R C -3.061 173.140 176.300 -0.164 0.000 0.955 170 R CA -2.168 53.846 56.100 -0.144 0.000 0.853 170 R CB 2.057 32.278 30.300 -0.132 0.000 1.171 170 R HN 0.555 nan 8.270 nan 0.000 0.449 171 P HA 0.006 nan 4.420 nan 0.000 0.271 171 P C -0.076 177.145 177.300 -0.132 0.000 1.216 171 P CA -0.014 63.008 63.100 -0.129 0.000 0.771 171 P CB 0.999 32.645 31.700 -0.091 0.000 0.864 172 S N 1.469 117.077 115.700 -0.154 0.000 2.610 172 S HA 0.242 4.712 4.470 -0.000 0.000 0.273 172 S C 1.374 175.913 174.600 -0.102 0.000 1.274 172 S CA -0.139 57.978 58.200 -0.138 0.000 1.023 172 S CB 0.305 63.401 63.200 -0.172 0.000 0.962 172 S HN 0.467 nan 8.310 nan 0.000 0.523 173 S N 2.025 117.678 115.700 -0.078 0.000 2.503 173 S HA 0.222 4.692 4.470 -0.000 0.000 0.217 173 S C 0.725 175.299 174.600 -0.044 0.000 0.999 173 S CA 0.247 58.414 58.200 -0.054 0.000 0.914 173 S CB -0.361 62.815 63.200 -0.040 0.000 0.782 173 S HN 0.928 nan 8.310 nan 0.000 0.520 174 S N 0.902 116.572 115.700 -0.051 0.000 2.794 174 S HA 0.500 4.970 4.470 -0.000 0.000 0.299 174 S C 0.649 175.224 174.600 -0.041 0.000 1.179 174 S CA 0.097 58.278 58.200 -0.033 0.000 0.838 174 S CB 0.803 63.993 63.200 -0.017 0.000 1.206 174 S HN 0.285 nan 8.310 nan 0.000 0.523 175 T N -1.442 113.114 114.554 0.003 0.000 3.100 175 T HA 0.194 4.544 4.350 -0.000 0.000 0.253 175 T C -0.207 174.494 174.700 0.002 0.000 1.118 175 T CA 0.016 62.140 62.100 0.039 0.000 1.058 175 T CB -0.818 68.145 68.868 0.159 0.000 0.953 175 T HN 0.588 nan 8.240 nan 0.000 0.515 176 D N 3.064 123.443 120.400 -0.035 0.000 2.414 176 D HA 0.091 4.731 4.640 -0.000 0.000 0.242 176 D C 1.707 177.886 176.300 -0.201 0.000 1.129 176 D CA 0.486 54.443 54.000 -0.071 0.000 0.885 176 D CB 1.338 42.118 40.800 -0.033 0.000 1.198 176 D HN 0.366 nan 8.370 nan 0.000 0.437 177 T N -0.662 113.713 114.554 -0.298 0.000 2.737 177 T HA -0.241 4.109 4.350 -0.000 0.000 0.269 177 T C 1.852 176.222 174.700 -0.550 0.000 1.040 177 T CA 1.370 63.145 62.100 -0.542 0.000 1.142 177 T CB -0.311 68.265 68.868 -0.487 0.000 0.861 177 T HN 0.439 nan 8.240 nan 0.000 0.456 178 A N 2.012 124.679 122.820 -0.254 0.000 1.948 178 A HA 0.190 4.510 4.320 -0.000 0.000 0.220 178 A C 2.865 180.339 177.584 -0.183 0.000 1.177 178 A CA 2.252 54.175 52.037 -0.190 0.000 0.636 178 A CB -1.455 17.590 19.000 0.076 0.000 0.815 178 A HN 0.877 nan 8.150 nan 0.000 0.449 179 A N -0.801 121.932 122.820 -0.146 0.000 1.930 179 A HA 0.061 4.381 4.320 -0.000 0.000 0.217 179 A C 2.210 179.713 177.584 -0.135 0.000 1.175 179 A CA 1.623 53.593 52.037 -0.111 0.000 0.627 179 A CB -0.794 18.154 19.000 -0.087 0.000 0.815 179 A HN 0.386 nan 8.150 nan 0.000 0.443 180 V N -0.165 119.632 119.914 -0.196 0.000 2.343 180 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 180 V C 3.026 179.140 176.094 0.033 0.000 1.051 180 V CA 1.902 64.118 62.300 -0.141 0.000 1.036 180 V CB -1.117 30.587 31.823 -0.197 0.000 0.654 180 V HN 0.602 nan 8.190 nan 0.000 0.451 181 A N -0.113 122.640 122.820 -0.112 0.000 1.930 181 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 181 A C 2.413 180.094 177.584 0.161 0.000 1.175 181 A CA 1.815 53.896 52.037 0.073 0.000 0.627 181 A CB -0.677 18.047 19.000 -0.460 0.000 0.815 181 A HN 0.548 nan 8.150 nan 0.000 0.443 182 A N -0.023 122.813 122.820 0.027 0.000 1.902 182 A HA 0.156 4.476 4.320 -0.000 0.000 0.217 182 A C 2.468 180.071 177.584 0.032 0.000 1.181 182 A CA 2.003 54.063 52.037 0.039 0.000 0.623 182 A CB -0.935 18.065 19.000 0.001 0.000 0.818 182 A HN 1.034 nan 8.150 nan 0.000 0.443 183 A N -1.549 121.261 122.820 -0.016 0.000 1.969 183 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 183 A C 1.898 179.437 177.584 -0.075 0.000 1.169 183 A CA 1.367 53.350 52.037 -0.089 0.000 0.635 183 A CB -0.654 18.229 19.000 -0.194 0.000 0.810 183 A HN 0.441 nan 8.150 nan 0.000 0.445 184 F N -0.006 119.943 119.950 -0.002 0.000 2.234 184 F HA -0.056 4.471 4.527 -0.000 0.000 0.299 184 F C 2.309 178.085 175.800 -0.041 0.000 1.087 184 F CA 1.492 59.483 58.000 -0.015 0.000 1.340 184 F CB -0.225 38.868 39.000 0.156 0.000 1.031 184 F HN 0.360 nan 8.300 nan 0.000 0.500 185 E N -0.109 120.204 120.200 0.189 0.000 2.077 185 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 185 E C 2.110 178.736 176.600 0.044 0.000 0.989 185 E CA 1.448 57.906 56.400 0.096 0.000 0.800 185 E CB -0.045 29.708 29.700 0.088 0.000 0.746 185 E HN 0.497 nan 8.360 nan 0.000 0.452 186 Q N -0.264 119.549 119.800 0.021 0.000 2.084 186 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 186 Q C 2.105 178.090 176.000 -0.025 0.000 0.978 186 Q CA 1.554 57.351 55.803 -0.010 0.000 0.844 186 Q CB -0.133 28.587 28.738 -0.030 0.000 0.898 186 Q HN 0.280 nan 8.270 nan 0.000 0.426 187 A N 0.474 123.267 122.820 -0.045 0.000 1.898 187 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 187 A C 2.043 179.606 177.584 -0.036 0.000 1.181 187 A CA 0.911 52.907 52.037 -0.068 0.000 0.620 187 A CB -0.611 18.302 19.000 -0.144 0.000 0.819 187 A HN 0.301 nan 8.150 nan 0.000 0.442 188 L N -0.668 120.556 121.223 0.000 0.000 2.017 188 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 188 L C 2.853 179.716 176.870 -0.012 0.000 1.073 188 L CA 1.961 56.806 54.840 0.007 0.000 0.745 188 L CB -0.529 41.545 42.059 0.026 0.000 0.894 188 L HN 0.375 nan 8.230 nan 0.000 0.432 189 T N -1.462 113.088 114.554 -0.007 0.000 2.708 189 T HA -0.281 4.069 4.350 -0.000 0.000 0.266 189 T C 1.752 176.444 174.700 -0.013 0.000 1.037 189 T CA 1.543 63.638 62.100 -0.009 0.000 1.146 189 T CB -0.161 68.707 68.868 0.000 0.000 0.865 189 T HN 0.369 nan 8.240 nan 0.000 0.435 190 Q N 0.262 120.054 119.800 -0.013 0.000 2.050 190 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 190 Q C 2.412 178.397 176.000 -0.025 0.000 0.980 190 Q CA 1.304 57.102 55.803 -0.007 0.000 0.840 190 Q CB -0.346 28.388 28.738 -0.006 0.000 0.898 190 Q HN 0.351 nan 8.270 nan 0.000 0.424 191 V N 0.369 120.253 119.914 -0.050 0.000 2.427 191 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 191 V C 1.974 177.949 176.094 -0.199 0.000 1.051 191 V CA 2.339 64.573 62.300 -0.110 0.000 1.048 191 V CB -0.472 31.302 31.823 -0.082 0.000 0.666 191 V HN 0.547 nan 8.190 nan 0.000 0.456 192 T N -0.564 113.908 114.554 -0.137 0.000 2.788 192 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 192 T C 1.816 176.412 174.700 -0.174 0.000 1.044 192 T CA 2.081 64.079 62.100 -0.169 0.000 1.139 192 T CB -0.422 68.378 68.868 -0.115 0.000 0.867 192 T HN 0.581 nan 8.240 nan 0.000 0.454 193 T N 1.912 116.428 114.554 -0.065 0.000 2.788 193 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 193 T C 1.905 176.636 174.700 0.051 0.000 1.044 193 T CA 1.062 63.201 62.100 0.065 0.000 1.139 193 T CB -0.196 68.745 68.868 0.122 0.000 0.867 193 T HN 0.532 nan 8.240 nan 0.000 0.454 194 E N 0.361 120.531 120.200 -0.049 0.000 2.152 194 E HA 0.060 4.410 4.350 -0.000 0.000 0.192 194 E C 2.102 178.555 176.600 -0.246 0.000 0.983 194 E CA 0.468 56.850 56.400 -0.031 0.000 0.818 194 E CB -0.094 29.629 29.700 0.038 0.000 0.758 194 E HN 0.396 nan 8.360 nan 0.000 0.467 195 L N 0.168 121.103 121.223 -0.480 0.000 2.023 195 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 195 L C 2.407 179.186 176.870 -0.152 0.000 1.073 195 L CA 0.621 55.192 54.840 -0.449 0.000 0.745 195 L CB -0.246 41.563 42.059 -0.417 0.000 0.900 195 L HN 0.032 nan 8.230 nan 0.000 0.435 196 V N 0.164 119.833 119.914 -0.407 0.000 2.324 196 V HA -0.282 3.838 4.120 -0.000 0.000 0.250 196 V C 2.490 178.194 176.094 -0.650 0.000 1.060 196 V CA 2.187 64.060 62.300 -0.712 0.000 1.042 196 V CB -1.157 30.047 31.823 -1.033 0.000 0.650 196 V HN 0.617 nan 8.190 nan 0.000 0.450 197 G N -2.195 106.181 108.800 -0.705 0.000 2.421 197 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 197 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 197 G C 1.368 176.159 174.900 -0.181 0.000 1.143 197 G CA 0.518 45.110 45.100 -0.847 0.000 0.784 197 G HN 0.674 nan 8.290 nan 0.000 0.541 198 W N 1.647 122.875 121.300 -0.119 0.000 2.518 198 W HA 0.080 4.740 4.660 -0.000 0.000 0.273 198 W C 2.296 178.832 176.519 0.029 0.000 1.247 198 W CA 1.503 58.876 57.345 0.047 0.000 1.288 198 W CB 0.118 29.732 29.460 0.256 0.000 1.107 198 W HN 0.069 nan 8.180 nan 0.000 0.586 199 T N 1.553 116.173 114.554 0.110 0.000 2.770 199 T HA -0.154 4.196 4.350 -0.000 0.000 0.263 199 T C 1.888 176.568 174.700 -0.035 0.000 1.039 199 T CA 1.740 63.832 62.100 -0.014 0.000 1.142 199 T CB -0.551 68.533 68.868 0.361 0.000 0.868 199 T HN 0.106 nan 8.240 nan 0.000 0.435 200 L N 0.219 121.470 121.223 0.047 0.000 2.017 200 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 200 L C 2.473 179.378 176.870 0.059 0.000 1.073 200 L CA 1.301 56.210 54.840 0.115 0.000 0.745 200 L CB -0.578 41.446 42.059 -0.058 0.000 0.894 200 L HN 0.245 nan 8.230 nan 0.000 0.432 201 I N -0.655 119.867 120.570 -0.079 0.000 2.233 201 I HA -0.230 3.940 4.170 -0.000 0.000 0.243 201 I C 2.538 178.533 176.117 -0.203 0.000 1.093 201 I CA 1.447 62.706 61.300 -0.070 0.000 1.380 201 I CB -0.419 37.572 38.000 -0.014 0.000 1.067 201 I HN 0.234 nan 8.210 nan 0.000 0.413 202 T N 0.443 114.733 114.554 -0.440 0.000 2.746 202 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 202 T C 1.943 176.294 174.700 -0.580 0.000 1.039 202 T CA 1.444 63.195 62.100 -0.582 0.000 1.142 202 T CB -0.861 67.370 68.868 -1.062 0.000 0.866 202 T HN 0.566 nan 8.240 nan 0.000 0.444 203 G N 1.024 109.399 108.800 -0.708 0.000 2.491 203 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.218 203 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.218 203 G C 1.577 175.972 174.900 -0.842 0.000 1.180 203 G CA 1.243 45.581 45.100 -1.270 0.000 0.774 203 G HN 0.429 nan 8.290 nan 0.000 0.562 204 Q N 0.177 119.870 119.800 -0.178 0.000 2.124 204 Q HA -0.032 4.308 4.340 -0.000 0.000 0.202 204 Q C 2.549 178.522 176.000 -0.045 0.000 0.977 204 Q CA 1.712 57.568 55.803 0.088 0.000 0.850 204 Q CB -0.308 28.557 28.738 0.211 0.000 0.901 204 Q HN 0.653 nan 8.270 nan 0.000 0.429 205 Q N -0.625 119.103 119.800 -0.120 0.000 2.230 205 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 205 Q C 1.347 177.275 176.000 -0.121 0.000 0.963 205 Q CA 1.336 57.081 55.803 -0.096 0.000 0.866 205 Q CB 0.055 28.736 28.738 -0.095 0.000 0.931 205 Q HN 0.515 nan 8.270 nan 0.000 0.452 206 D N -0.443 119.834 120.400 -0.205 0.000 2.123 206 D HA -0.138 4.502 4.640 -0.000 0.000 0.200 206 D C 1.988 178.221 176.300 -0.113 0.000 0.976 206 D CA 1.277 55.171 54.000 -0.176 0.000 0.831 206 D CB -0.001 40.668 40.800 -0.218 0.000 0.974 206 D HN 0.100 nan 8.370 nan 0.000 0.469 207 S N -0.553 115.082 115.700 -0.108 0.000 2.399 207 S HA -0.198 4.272 4.470 -0.000 0.000 0.231 207 S C 1.681 176.292 174.600 0.019 0.000 1.022 207 S CA 0.971 59.174 58.200 0.005 0.000 0.983 207 S CB -0.440 62.798 63.200 0.065 0.000 0.803 207 S HN 0.347 nan 8.310 nan 0.000 0.480 208 Q N 1.401 121.204 119.800 0.004 0.000 2.431 208 Q HA 0.110 4.450 4.340 -0.000 0.000 0.210 208 Q C 0.669 176.664 176.000 -0.009 0.000 0.958 208 Q CA 0.670 56.481 55.803 0.013 0.000 0.957 208 Q CB 0.121 28.869 28.738 0.018 0.000 1.007 208 Q HN 0.804 nan 8.270 nan 0.000 0.511 209 T N 0.000 114.536 114.554 -0.030 0.000 3.816 209 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 209 T CA 0.000 62.076 62.100 -0.041 0.000 1.349 209 T CB 0.000 68.836 68.868 -0.053 0.000 0.612 209 T HN 0.000 nan 8.240 nan 0.000 0.658