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 3kis_1_g DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.582 177.584 -0.003 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 3 R N -0.201 120.300 120.500 0.001 0.000 2.310 3 R HA 0.139 4.479 4.340 -0.000 0.000 0.202 3 R C 1.463 177.764 176.300 0.001 0.000 0.933 3 R CA 0.449 56.551 56.100 0.003 0.000 1.054 3 R CB 0.106 30.410 30.300 0.006 0.000 0.985 3 R HN 0.577 nan 8.270 nan 0.000 0.489 4 R N 0.192 120.691 120.500 -0.002 0.000 1.686 4 R HA 0.204 4.544 4.340 -0.000 0.000 0.125 4 R C 0.163 176.460 176.300 -0.005 0.000 2.019 4 R CA -0.394 55.704 56.100 -0.003 0.000 1.817 4 R CB -0.085 30.213 30.300 -0.003 0.000 1.257 4 R HN -0.155 nan 8.270 nan 0.000 0.504 5 R N 1.845 122.341 120.500 -0.006 0.000 2.543 5 R HA 0.079 4.419 4.340 -0.000 0.000 0.277 5 R C 0.392 176.685 176.300 -0.012 0.000 1.074 5 R CA 0.231 56.326 56.100 -0.008 0.000 1.076 5 R CB 0.261 30.556 30.300 -0.008 0.000 0.993 5 R HN 0.230 nan 8.270 nan 0.000 0.459 6 R N 2.570 123.061 120.500 -0.014 0.000 4.219 6 R HA 0.071 4.411 4.340 -0.000 0.000 0.203 6 R C -0.403 175.884 176.300 -0.021 0.000 2.173 6 R CA 0.714 56.803 56.100 -0.019 0.000 1.776 6 R CB -0.969 29.319 30.300 -0.020 0.000 1.150 6 R HN 0.789 nan 8.270 nan 0.000 0.637 7 A N 0.500 123.309 122.820 -0.019 0.000 6.923 7 A HA -0.271 4.049 4.320 -0.000 0.000 0.267 7 A C -0.345 177.228 177.584 -0.018 0.000 2.116 7 A CA 0.799 52.825 52.037 -0.019 0.000 0.821 7 A CB -0.417 18.569 19.000 -0.024 0.000 1.086 7 A HN 0.621 nan 8.150 nan 0.000 0.409 8 E N -0.641 119.548 120.200 -0.018 0.000 2.114 8 E HA 0.535 4.885 4.350 -0.000 0.000 0.266 8 E C -0.437 176.152 176.600 -0.019 0.000 0.896 8 E CA -0.217 56.173 56.400 -0.016 0.000 0.750 8 E CB 1.232 30.924 29.700 -0.013 0.000 1.121 8 E HN 1.047 nan 8.360 nan 0.000 0.413 9 V N 6.124 126.026 119.914 -0.019 0.000 2.399 9 V HA 0.016 4.136 4.120 -0.000 0.000 0.245 9 V C 1.054 177.137 176.094 -0.018 0.000 1.089 9 V CA 0.169 62.456 62.300 -0.021 0.000 1.196 9 V CB -0.971 30.839 31.823 -0.021 0.000 1.221 9 V HN 0.578 nan 8.190 nan 0.000 0.482 10 R N 3.246 123.735 120.500 -0.019 0.000 2.523 10 R HA -0.037 4.303 4.340 -0.000 0.000 0.281 10 R C 0.201 176.492 176.300 -0.014 0.000 0.969 10 R CA 0.102 56.193 56.100 -0.016 0.000 1.093 10 R CB 0.281 30.570 30.300 -0.018 0.000 0.917 10 R HN 0.690 nan 8.270 nan 0.000 0.408 11 Q N 4.058 123.852 119.800 -0.010 0.000 2.314 11 Q HA 0.292 4.632 4.340 -0.000 0.000 0.259 11 Q C -1.075 174.922 176.000 -0.005 0.000 0.951 11 Q CA -0.342 55.457 55.803 -0.006 0.000 0.909 11 Q CB 1.299 30.035 28.738 -0.003 0.000 1.236 11 Q HN 0.592 nan 8.270 nan 0.000 0.444 12 L N 2.971 124.192 121.223 -0.003 0.000 2.375 12 L HA 0.352 4.692 4.340 -0.000 0.000 0.271 12 L C 0.251 177.124 176.870 0.006 0.000 1.107 12 L CA -0.474 54.365 54.840 -0.002 0.000 0.806 12 L CB 1.369 43.425 42.059 -0.004 0.000 1.146 12 L HN 0.635 nan 8.230 nan 0.000 0.447 13 Q N 4.374 124.179 119.800 0.007 0.000 2.288 13 Q HA 0.270 4.610 4.340 -0.000 0.000 0.258 13 Q C -2.219 173.796 176.000 0.025 0.000 0.957 13 Q CA -1.631 54.181 55.803 0.015 0.000 0.919 13 Q CB 1.238 29.984 28.738 0.014 0.000 1.185 13 Q HN 0.292 nan 8.270 nan 0.000 0.408 14 P HA -0.165 nan 4.420 nan 0.000 0.272 14 P C -0.767 176.573 177.300 0.067 0.000 1.210 14 P CA 0.145 63.275 63.100 0.050 0.000 0.789 14 P CB 0.454 32.185 31.700 0.050 0.000 0.849 15 D N -0.001 120.458 120.400 0.098 0.000 2.360 15 D HA 0.058 4.698 4.640 -0.000 0.000 0.242 15 D C 0.536 176.926 176.300 0.149 0.000 1.184 15 D CA 0.135 54.224 54.000 0.147 0.000 0.930 15 D CB 0.353 41.289 40.800 0.226 0.000 1.161 15 D HN 0.192 nan 8.370 nan 0.000 0.447 16 L N 1.580 122.914 121.223 0.184 0.000 2.818 16 L HA 0.186 4.526 4.340 -0.000 0.000 0.243 16 L C 0.645 177.575 176.870 0.099 0.000 1.185 16 L CA -0.202 54.712 54.840 0.124 0.000 0.988 16 L CB 0.499 42.624 42.059 0.110 0.000 1.292 16 L HN 0.217 nan 8.230 nan 0.000 0.519 17 V N -2.745 117.269 119.914 0.167 0.000 3.157 17 V HA 0.041 4.161 4.120 -0.000 0.000 0.253 17 V C 0.651 176.726 176.094 -0.032 0.000 1.637 17 V CA 0.146 62.466 62.300 0.033 0.000 1.058 17 V CB 0.549 32.342 31.823 -0.049 0.000 0.917 17 V HN 0.208 nan 8.190 nan 0.000 0.417 18 Y N 0.493 120.852 120.300 0.098 0.000 2.448 18 Y HA 0.540 5.090 4.550 0.000 0.000 0.257 18 Y C 1.970 177.914 175.900 0.074 0.000 1.089 18 Y CA 0.199 58.353 58.100 0.089 0.000 1.245 18 Y CB 0.789 39.327 38.460 0.130 0.000 1.282 18 Y HN 0.221 nan 8.280 nan 0.000 0.529 19 G N 0.957 109.891 108.800 0.224 0.000 2.212 19 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.267 19 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.267 19 G C -0.160 174.817 174.900 0.129 0.000 1.002 19 G CA 0.738 45.922 45.100 0.139 0.000 0.729 19 G HN 0.327 nan 8.290 nan 0.000 0.517 20 D N 0.022 120.518 120.400 0.159 0.000 2.249 20 D HA 0.395 5.035 4.640 -0.000 0.000 0.246 20 D C 1.826 178.174 176.300 0.080 0.000 1.114 20 D CA 0.133 54.204 54.000 0.119 0.000 0.854 20 D CB 1.568 42.450 40.800 0.137 0.000 1.132 20 D HN 0.345 nan 8.370 nan 0.000 0.461 21 V N 2.647 122.600 119.914 0.064 0.000 3.444 21 V HA -0.012 4.108 4.120 -0.000 0.000 0.271 21 V C 1.790 177.911 176.094 0.045 0.000 1.188 21 V CA 0.568 62.894 62.300 0.043 0.000 1.168 21 V CB -0.741 31.102 31.823 0.033 0.000 0.810 21 V HN 0.496 nan 8.190 nan 0.000 0.500 22 L N -1.148 120.119 121.223 0.073 0.000 2.388 22 L HA 0.234 4.574 4.340 -0.000 0.000 0.209 22 L C 2.288 179.248 176.870 0.151 0.000 1.061 22 L CA 0.545 55.457 54.840 0.120 0.000 0.834 22 L CB 0.541 42.699 42.059 0.164 0.000 1.029 22 L HN 0.130 nan 8.230 nan 0.000 0.473 23 V N 0.070 119.989 119.914 0.009 0.000 2.667 23 V HA -0.201 3.919 4.120 -0.000 0.000 0.252 23 V C 2.621 178.538 176.094 -0.294 0.000 1.065 23 V CA 2.017 64.125 62.300 -0.320 0.000 1.083 23 V CB -0.314 31.261 31.823 -0.414 0.000 0.692 23 V HN 0.703 nan 8.190 nan 0.000 0.468 24 T N -1.328 113.156 114.554 -0.116 0.000 2.737 24 T HA -0.133 4.217 4.350 -0.000 0.000 0.265 24 T C 2.021 176.661 174.700 -0.100 0.000 1.038 24 T CA 1.340 63.379 62.100 -0.102 0.000 1.144 24 T CB -0.588 68.263 68.868 -0.029 0.000 0.866 24 T HN 0.429 nan 8.240 nan 0.000 0.434 25 A N 1.341 124.142 122.820 -0.031 0.000 1.883 25 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 25 A C 2.075 179.664 177.584 0.009 0.000 1.186 25 A CA 1.735 53.769 52.037 -0.006 0.000 0.624 25 A CB -1.298 17.720 19.000 0.029 0.000 0.822 25 A HN 0.507 nan 8.150 nan 0.000 0.444 26 F N 0.467 120.342 119.950 -0.125 0.000 2.333 26 F HA -0.061 4.466 4.527 -0.000 0.000 0.300 26 F C 1.810 177.441 175.800 -0.282 0.000 1.083 26 F CA 0.808 58.726 58.000 -0.137 0.000 1.395 26 F CB -0.138 38.881 39.000 0.032 0.000 1.056 26 F HN 0.197 nan 8.300 nan 0.000 0.529 27 I N -0.337 119.956 120.570 -0.461 0.000 2.333 27 I HA -0.267 3.903 4.170 -0.000 0.000 0.246 27 I C 2.145 178.064 176.117 -0.330 0.000 1.106 27 I CA 0.723 61.714 61.300 -0.515 0.000 1.411 27 I CB -0.614 37.141 38.000 -0.407 0.000 1.082 27 I HN 0.079 nan 8.210 nan 0.000 0.420 28 N N 1.448 120.018 118.700 -0.216 0.000 2.061 28 N HA -0.195 4.545 4.740 -0.000 0.000 0.193 28 N C 1.725 177.146 175.510 -0.149 0.000 1.030 28 N CA 1.340 54.304 53.050 -0.144 0.000 0.856 28 N CB -0.254 38.177 38.487 -0.093 0.000 1.023 28 N HN 0.264 nan 8.380 nan 0.000 0.424 29 K N 1.015 121.316 120.400 -0.165 0.000 2.211 29 K HA -0.016 4.304 4.320 -0.000 0.000 0.204 29 K C 1.794 178.288 176.600 -0.177 0.000 1.047 29 K CA 0.459 56.663 56.287 -0.138 0.000 0.935 29 K CB -0.240 32.205 32.500 -0.092 0.000 0.728 29 K HN 0.304 nan 8.250 nan 0.000 0.452 30 I N 0.438 120.839 120.570 -0.283 0.000 3.111 30 I HA -0.003 4.167 4.170 -0.000 0.000 0.272 30 I C 1.250 177.274 176.117 -0.154 0.000 1.268 30 I CA 0.152 61.302 61.300 -0.250 0.000 1.467 30 I CB -0.829 36.961 38.000 -0.350 0.000 1.087 30 I HN 0.147 nan 8.210 nan 0.000 0.467 31 M N 2.799 122.316 119.600 -0.139 0.000 2.251 31 M HA 0.142 4.622 4.480 -0.000 0.000 0.346 31 M C -0.219 176.042 176.300 -0.064 0.000 1.499 31 M CA 0.307 55.551 55.300 -0.092 0.000 1.128 31 M CB 0.222 32.771 32.600 -0.086 0.000 1.809 31 M HN 0.020 nan 8.290 nan 0.000 0.464 32 R N 4.848 125.318 120.500 -0.050 0.000 2.310 32 R HA 0.250 4.590 4.340 -0.000 0.000 0.324 32 R C -0.744 175.540 176.300 -0.027 0.000 0.955 32 R CA -0.521 55.558 56.100 -0.035 0.000 0.830 32 R CB 0.823 31.106 30.300 -0.029 0.000 1.154 32 R HN 0.836 nan 8.270 nan 0.000 0.458 33 D N 1.798 122.184 120.400 -0.023 0.000 3.091 33 D HA -0.134 4.506 4.640 -0.000 0.000 0.216 33 D C 0.496 176.785 176.300 -0.019 0.000 1.129 33 D CA 1.397 55.386 54.000 -0.018 0.000 0.913 33 D CB -1.103 39.688 40.800 -0.014 0.000 1.101 33 D HN 1.074 nan 8.370 nan 0.000 0.426 34 G N 0.737 109.523 108.800 -0.024 0.000 2.295 34 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.287 34 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.287 34 G C 0.248 175.136 174.900 -0.021 0.000 1.055 34 G CA 0.670 45.756 45.100 -0.023 0.000 0.922 34 G HN 0.453 nan 8.290 nan 0.000 0.503 35 K N -0.075 120.311 120.400 -0.024 0.000 3.016 35 K HA 0.252 4.572 4.320 -0.000 0.000 0.226 35 K C 1.644 178.231 176.600 -0.023 0.000 1.245 35 K CA -0.263 56.012 56.287 -0.019 0.000 1.174 35 K CB 0.624 33.114 32.500 -0.017 0.000 1.572 35 K HN 0.316 nan 8.250 nan 0.000 0.462 36 K N 1.399 121.784 120.400 -0.025 0.000 2.242 36 K HA -0.306 4.014 4.320 -0.000 0.000 0.206 36 K C 1.625 178.218 176.600 -0.013 0.000 1.045 36 K CA 1.522 57.791 56.287 -0.029 0.000 0.930 36 K CB 0.069 32.556 32.500 -0.021 0.000 0.726 36 K HN 0.317 nan 8.250 nan 0.000 0.462 37 N N 1.154 119.855 118.700 0.003 0.000 2.022 37 N HA -0.193 4.547 4.740 -0.000 0.000 0.194 37 N C 1.872 177.394 175.510 0.020 0.000 1.057 37 N CA 1.406 54.470 53.050 0.022 0.000 0.849 37 N CB -0.372 38.129 38.487 0.022 0.000 1.044 37 N HN 0.192 nan 8.380 nan 0.000 0.424 38 L N 1.440 122.668 121.223 0.007 0.000 2.197 38 L HA -0.117 4.223 4.340 -0.000 0.000 0.215 38 L C 2.167 179.030 176.870 -0.012 0.000 1.095 38 L CA 1.736 56.578 54.840 0.003 0.000 0.764 38 L CB -1.046 41.010 42.059 -0.006 0.000 0.897 38 L HN 0.290 nan 8.230 nan 0.000 0.436 39 A N -0.529 122.271 122.820 -0.032 0.000 1.819 39 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 39 A C 2.458 179.999 177.584 -0.071 0.000 1.226 39 A CA 1.829 53.821 52.037 -0.075 0.000 0.608 39 A CB -1.482 17.456 19.000 -0.103 0.000 0.877 39 A HN 0.502 nan 8.150 nan 0.000 0.452 40 A N -0.147 122.634 122.820 -0.064 0.000 1.958 40 A HA -0.281 4.039 4.320 -0.000 0.000 0.221 40 A C 2.219 179.817 177.584 0.023 0.000 1.178 40 A CA 2.448 54.443 52.037 -0.070 0.000 0.642 40 A CB -0.691 18.336 19.000 0.044 0.000 0.816 40 A HN 0.669 nan 8.150 nan 0.000 0.453 41 R N -0.069 120.485 120.500 0.090 0.000 2.113 41 R HA -0.173 4.167 4.340 -0.000 0.000 0.231 41 R C 2.002 178.355 176.300 0.089 0.000 1.129 41 R CA 2.329 58.504 56.100 0.126 0.000 0.915 41 R CB -0.623 29.721 30.300 0.074 0.000 0.837 41 R HN 0.487 nan 8.270 nan 0.000 0.430 42 I N 0.504 121.098 120.570 0.040 0.000 2.185 42 I HA -0.321 3.849 4.170 -0.000 0.000 0.246 42 I C 2.426 178.570 176.117 0.045 0.000 1.088 42 I CA 1.557 62.874 61.300 0.028 0.000 1.347 42 I CB -0.563 37.438 38.000 0.002 0.000 1.041 42 I HN 0.287 nan 8.210 nan 0.000 0.415 43 F N 1.660 121.507 119.950 -0.171 0.000 2.043 43 F HA -0.317 4.210 4.527 0.000 0.000 0.297 43 F C 2.438 178.150 175.800 -0.145 0.000 1.121 43 F CA 1.649 59.508 58.000 -0.236 0.000 1.199 43 F CB -1.154 37.553 39.000 -0.489 0.000 0.968 43 F HN 0.020 nan 8.300 nan 0.000 0.478 44 Y N 0.482 120.630 120.300 -0.254 0.000 2.181 44 Y HA -0.258 4.292 4.550 0.000 0.000 0.288 44 Y C 2.413 178.191 175.900 -0.203 0.000 1.146 44 Y CA 0.870 58.766 58.100 -0.340 0.000 1.164 44 Y CB -0.648 37.749 38.460 -0.105 0.000 0.982 44 Y HN 0.065 nan 8.280 nan 0.000 0.515 45 D N 0.016 120.448 120.400 0.054 0.000 2.228 45 D HA -0.210 4.430 4.640 -0.000 0.000 0.203 45 D C 1.993 178.281 176.300 -0.021 0.000 0.988 45 D CA 1.309 55.321 54.000 0.019 0.000 0.864 45 D CB -0.321 40.492 40.800 0.021 0.000 0.928 45 D HN 0.425 nan 8.370 nan 0.000 0.469 46 A N -0.085 122.700 122.820 -0.057 0.000 1.903 46 A HA -0.075 4.245 4.320 -0.000 0.000 0.213 46 A C 2.370 179.909 177.584 -0.075 0.000 1.185 46 A CA 0.723 52.728 52.037 -0.052 0.000 0.628 46 A CB -0.661 18.338 19.000 -0.000 0.000 0.830 46 A HN 0.364 nan 8.150 nan 0.000 0.446 47 C N 0.267 119.456 119.300 -0.186 0.000 2.403 47 C HA -0.107 4.353 4.460 -0.000 0.000 0.282 47 C C 2.545 177.515 174.990 -0.034 0.000 1.297 47 C CA 1.280 60.210 59.018 -0.146 0.000 1.785 47 C CB -1.178 26.427 27.740 -0.226 0.000 1.963 47 C HN 0.578 nan 8.230 nan 0.000 0.507 48 K N 0.549 120.933 120.400 -0.026 0.000 2.155 48 K HA 0.025 4.345 4.320 -0.000 0.000 0.203 48 K C 1.722 178.324 176.600 0.004 0.000 1.052 48 K CA 0.860 57.145 56.287 -0.004 0.000 0.948 48 K CB -0.114 32.384 32.500 -0.004 0.000 0.728 48 K HN 0.392 nan 8.250 nan 0.000 0.448 49 I N 1.522 122.091 120.570 -0.001 0.000 2.614 49 I HA -0.186 3.984 4.170 -0.000 0.000 0.258 49 I C 2.074 178.214 176.117 0.038 0.000 1.189 49 I CA 0.961 62.268 61.300 0.011 0.000 1.462 49 I CB -0.691 37.300 38.000 -0.015 0.000 1.092 49 I HN 0.116 nan 8.210 nan 0.000 0.442 50 I N 0.623 121.215 120.570 0.036 0.000 2.202 50 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 50 I C 2.491 178.636 176.117 0.047 0.000 1.091 50 I CA 1.168 62.501 61.300 0.054 0.000 1.368 50 I CB -1.161 36.870 38.000 0.051 0.000 1.058 50 I HN 0.298 nan 8.210 nan 0.000 0.410 51 Q N 0.583 120.404 119.800 0.035 0.000 2.248 51 Q HA -0.208 4.132 4.340 -0.000 0.000 0.208 51 Q C 1.999 178.017 176.000 0.029 0.000 0.984 51 Q CA 1.190 57.011 55.803 0.030 0.000 0.875 51 Q CB -0.169 28.581 28.738 0.021 0.000 0.910 51 Q HN 0.555 nan 8.270 nan 0.000 0.433 52 E N 0.625 120.845 120.200 0.034 0.000 2.051 52 E HA -0.048 4.302 4.350 -0.000 0.000 0.189 52 E C 0.760 177.385 176.600 0.042 0.000 0.979 52 E CA 0.840 57.261 56.400 0.035 0.000 0.803 52 E CB 0.139 29.861 29.700 0.038 0.000 0.761 52 E HN 0.319 nan 8.360 nan 0.000 0.451 53 K N 0.344 120.777 120.400 0.055 0.000 2.681 53 K HA 0.175 4.495 4.320 -0.000 0.000 0.211 53 K C -0.249 176.377 176.600 0.043 0.000 1.075 53 K CA -0.006 56.313 56.287 0.052 0.000 1.141 53 K CB 0.971 33.515 32.500 0.074 0.000 0.896 53 K HN -0.132 nan 8.250 nan 0.000 0.470 54 T N -1.452 113.126 114.554 0.039 0.000 3.987 54 T HA 0.103 4.453 4.350 -0.000 0.000 0.439 54 T C 0.012 174.733 174.700 0.034 0.000 1.283 54 T CA -0.565 61.556 62.100 0.035 0.000 1.095 54 T CB 0.770 69.662 68.868 0.041 0.000 1.338 54 T HN 0.251 nan 8.240 nan 0.000 0.448 55 G N 3.660 112.477 108.800 0.028 0.000 3.262 55 G HA2 0.192 4.152 3.960 -0.000 0.000 0.222 55 G HA3 0.192 4.152 3.960 -0.000 0.000 0.222 55 G C 0.423 175.342 174.900 0.031 0.000 1.269 55 G CA 0.084 45.200 45.100 0.026 0.000 1.032 55 G HN 0.636 nan 8.290 nan 0.000 0.502 56 Q N 0.375 120.198 119.800 0.039 0.000 2.227 56 Q HA 0.257 4.597 4.340 -0.000 0.000 0.245 56 Q C -0.408 175.627 176.000 0.058 0.000 0.926 56 Q CA -0.268 55.563 55.803 0.047 0.000 0.895 56 Q CB 1.626 30.394 28.738 0.050 0.000 1.230 56 Q HN 0.427 nan 8.270 nan 0.000 0.450 57 E N 3.214 123.455 120.200 0.070 0.000 2.152 57 E HA 0.070 4.420 4.350 -0.000 0.000 0.285 57 E C -1.449 175.224 176.600 0.121 0.000 1.043 57 E CA -1.676 54.780 56.400 0.093 0.000 0.839 57 E CB 0.801 30.559 29.700 0.097 0.000 1.069 57 E HN 0.294 nan 8.360 nan 0.000 0.399 58 P HA -0.239 nan 4.420 nan 0.000 0.218 58 P C 1.168 178.552 177.300 0.140 0.000 1.147 58 P CA 0.964 64.129 63.100 0.110 0.000 0.827 58 P CB 0.303 32.036 31.700 0.055 0.000 0.778 59 L N -1.015 120.332 121.223 0.206 0.000 2.465 59 L HA 0.041 4.381 4.340 -0.000 0.000 0.224 59 L C 2.223 179.217 176.870 0.206 0.000 1.145 59 L CA 1.791 56.759 54.840 0.212 0.000 0.834 59 L CB -0.883 41.409 42.059 0.388 0.000 0.944 59 L HN -0.226 nan 8.230 nan 0.000 0.451 60 K N -1.892 118.606 120.400 0.163 0.000 2.284 60 K HA 0.127 4.447 4.320 -0.000 0.000 0.198 60 K C 1.738 178.401 176.600 0.105 0.000 1.048 60 K CA 0.765 57.124 56.287 0.120 0.000 0.987 60 K CB 0.079 32.633 32.500 0.092 0.000 0.800 60 K HN 0.144 nan 8.250 nan 0.000 0.486 61 V N 0.733 120.720 119.914 0.122 0.000 2.719 61 V HA -0.091 4.029 4.120 -0.000 0.000 0.252 61 V C 1.692 177.856 176.094 0.116 0.000 1.065 61 V CA 1.267 63.628 62.300 0.102 0.000 1.086 61 V CB -0.419 31.468 31.823 0.106 0.000 0.700 61 V HN 0.249 nan 8.190 nan 0.000 0.467 62 F N 1.241 121.185 119.950 -0.010 0.000 2.270 62 F HA 0.033 4.560 4.527 0.000 0.000 0.295 62 F C 2.280 178.042 175.800 -0.064 0.000 1.087 62 F CA 1.525 59.491 58.000 -0.056 0.000 1.365 62 F CB -0.030 38.952 39.000 -0.031 0.000 1.056 62 F HN -0.023 nan 8.300 nan 0.000 0.506 63 K N 0.392 120.858 120.400 0.110 0.000 2.211 63 K HA -0.236 4.084 4.320 -0.000 0.000 0.204 63 K C 2.007 178.565 176.600 -0.070 0.000 1.047 63 K CA 1.587 57.887 56.287 0.022 0.000 0.935 63 K CB -0.190 32.358 32.500 0.080 0.000 0.728 63 K HN 0.339 nan 8.250 nan 0.000 0.452 64 Q N -0.625 119.135 119.800 -0.066 0.000 2.107 64 Q HA 0.201 4.541 4.340 -0.000 0.000 0.195 64 Q C 1.864 177.785 176.000 -0.131 0.000 0.964 64 Q CA 1.534 57.294 55.803 -0.072 0.000 0.833 64 Q CB -0.453 28.267 28.738 -0.029 0.000 0.910 64 Q HN 0.251 nan 8.270 nan 0.000 0.465 65 A N -0.051 122.661 122.820 -0.179 0.000 1.896 65 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 65 A C 1.830 179.252 177.584 -0.270 0.000 1.206 65 A CA 1.958 53.863 52.037 -0.220 0.000 0.647 65 A CB -1.147 17.680 19.000 -0.289 0.000 0.828 65 A HN 0.275 nan 8.150 nan 0.000 0.455 66 V N 0.065 119.721 119.914 -0.431 0.000 3.515 66 V HA 0.011 4.131 4.120 -0.000 0.000 0.298 66 V C 1.532 177.506 176.094 -0.200 0.000 1.206 66 V CA 1.857 63.936 62.300 -0.369 0.000 1.253 66 V CB -0.833 30.669 31.823 -0.536 0.000 1.035 66 V HN 0.708 nan 8.190 nan 0.000 0.428 67 E N -0.271 119.844 120.200 -0.142 0.000 2.505 67 E HA 0.107 4.457 4.350 -0.000 0.000 0.212 67 E C 1.668 178.242 176.600 -0.045 0.000 0.825 67 E CA 0.246 56.599 56.400 -0.080 0.000 1.333 67 E CB 0.238 29.897 29.700 -0.068 0.000 1.319 67 E HN 0.381 nan 8.360 nan 0.000 0.658 68 N N -0.126 118.546 118.700 -0.047 0.000 2.424 68 N HA 0.006 4.746 4.740 -0.000 0.000 0.178 68 N C 0.807 176.321 175.510 0.007 0.000 1.060 68 N CA 0.665 53.703 53.050 -0.020 0.000 0.901 68 N CB 0.978 39.449 38.487 -0.026 0.000 0.979 68 N HN 0.029 nan 8.380 nan 0.000 0.451 69 V N 0.836 120.760 119.914 0.016 0.000 3.647 69 V HA 0.095 4.215 4.120 -0.000 0.000 0.279 69 V C 0.574 176.775 176.094 0.179 0.000 1.314 69 V CA 0.174 62.537 62.300 0.106 0.000 1.125 69 V CB -0.296 31.601 31.823 0.123 0.000 0.907 69 V HN 0.050 nan 8.190 nan 0.000 0.434 70 K N 3.551 123.998 120.400 0.079 0.000 2.338 70 K HA 0.215 4.535 4.320 -0.000 0.000 0.290 70 K C -2.410 174.257 176.600 0.112 0.000 1.069 70 K CA -1.434 54.893 56.287 0.066 0.000 0.941 70 K CB 0.752 33.253 32.500 0.002 0.000 1.023 70 K HN 0.177 nan 8.250 nan 0.000 0.477 71 P HA 0.084 nan 4.420 nan 0.000 0.280 71 P C -0.044 177.312 177.300 0.093 0.000 1.300 71 P CA -0.197 63.014 63.100 0.185 0.000 0.785 71 P CB 1.438 33.344 31.700 0.345 0.000 0.874 72 R N 4.458 124.997 120.500 0.066 0.000 2.080 72 R HA 0.014 4.354 4.340 -0.000 0.000 0.236 72 R C 0.796 177.121 176.300 0.042 0.000 1.137 72 R CA 1.831 57.955 56.100 0.041 0.000 0.943 72 R CB -0.184 30.135 30.300 0.032 0.000 0.846 72 R HN 0.505 nan 8.270 nan 0.000 0.431 73 M N -0.472 119.161 119.600 0.055 0.000 2.470 73 M HA 0.266 4.746 4.480 -0.000 0.000 0.285 73 M C -1.138 175.208 176.300 0.076 0.000 1.213 73 M CA -0.789 54.545 55.300 0.057 0.000 0.901 73 M CB 3.009 35.639 32.600 0.049 0.000 1.718 73 M HN 0.170 nan 8.290 nan 0.000 0.469 74 E N 0.814 121.062 120.200 0.080 0.000 2.442 74 E HA 0.806 5.157 4.350 -0.000 0.000 0.261 74 E C -1.360 175.296 176.600 0.094 0.000 0.935 74 E CA -1.039 55.419 56.400 0.096 0.000 0.856 74 E CB 1.931 31.704 29.700 0.120 0.000 1.571 74 E HN 0.445 nan 8.360 nan 0.000 0.431 75 V N -1.307 118.668 119.914 0.101 0.000 2.495 75 V HA 0.668 4.788 4.120 -0.000 0.000 0.298 75 V C -0.661 175.505 176.094 0.119 0.000 1.031 75 V CA -0.950 61.416 62.300 0.111 0.000 0.871 75 V CB 1.167 33.049 31.823 0.099 0.000 0.988 75 V HN 0.619 nan 8.190 nan 0.000 0.432 76 R N 3.080 123.673 120.500 0.155 0.000 2.388 76 R HA 0.533 4.873 4.340 -0.000 0.000 0.314 76 R C 0.299 176.732 176.300 0.221 0.000 0.959 76 R CA -0.301 55.906 56.100 0.177 0.000 0.851 76 R CB 2.039 32.446 30.300 0.179 0.000 1.168 76 R HN 1.028 nan 8.270 nan 0.000 0.472 77 S N 2.995 118.788 115.700 0.155 0.000 2.560 77 S HA 0.160 4.630 4.470 -0.000 0.000 0.276 77 S C 0.337 175.007 174.600 0.117 0.000 1.350 77 S CA -0.315 57.954 58.200 0.115 0.000 1.024 77 S CB 1.379 64.621 63.200 0.071 0.000 0.864 77 S HN 0.806 nan 8.310 nan 0.000 0.536 78 R N 0.327 120.837 120.500 0.016 0.000 2.780 78 R HA 0.484 4.824 4.340 -0.000 0.000 0.280 78 R C -1.839 174.360 176.300 -0.168 0.000 1.016 78 R CA -0.857 55.170 56.100 -0.122 0.000 0.854 78 R CB 1.027 31.146 30.300 -0.302 0.000 1.293 78 R HN 0.904 nan 8.270 nan 0.000 0.483 79 R N 1.165 121.509 120.500 -0.260 0.000 2.774 79 R HA 0.478 4.818 4.340 -0.000 0.000 0.272 79 R C -0.838 175.252 176.300 -0.350 0.000 1.000 79 R CA -0.529 55.401 56.100 -0.284 0.000 0.906 79 R CB 2.351 32.523 30.300 -0.213 0.000 1.227 79 R HN 0.380 nan 8.270 nan 0.000 0.468 80 V N 0.269 119.958 119.914 -0.374 0.000 3.635 80 V HA 0.375 4.495 4.120 -0.000 0.000 0.266 80 V C 0.578 176.524 176.094 -0.246 0.000 1.316 80 V CA 0.488 62.579 62.300 -0.348 0.000 1.060 80 V CB 1.176 32.760 31.823 -0.398 0.000 0.820 80 V HN 0.987 nan 8.190 nan 0.000 0.447 81 G N -0.706 107.955 108.800 -0.232 0.000 2.618 81 G HA2 0.482 4.442 3.960 -0.000 0.000 0.234 81 G HA3 0.482 4.442 3.960 -0.000 0.000 0.234 81 G C 0.258 175.068 174.900 -0.150 0.000 2.826 81 G CA 0.025 45.026 45.100 -0.164 0.000 0.836 81 G HN 0.893 nan 8.290 nan 0.000 0.498 82 G N -0.506 108.199 108.800 -0.159 0.000 4.083 82 G HA2 0.512 4.472 3.960 -0.000 0.000 0.179 82 G HA3 0.512 4.472 3.960 -0.000 0.000 0.179 82 G C 0.701 175.516 174.900 -0.141 0.000 2.061 82 G CA 1.398 46.421 45.100 -0.128 0.000 1.122 82 G HN 2.043 nan 8.290 nan 0.000 0.350 83 A N 0.079 122.761 122.820 -0.230 0.000 2.256 83 A HA 0.754 5.074 4.320 -0.000 0.000 0.318 83 A C -0.425 176.995 177.584 -0.272 0.000 1.103 83 A CA -0.191 51.715 52.037 -0.218 0.000 0.860 83 A CB 0.641 19.506 19.000 -0.225 0.000 1.182 83 A HN 0.508 nan 8.150 nan 0.000 0.501 84 N N 0.695 119.331 118.700 -0.108 0.000 2.936 84 N HA 0.304 5.044 4.740 -0.000 0.000 0.243 84 N C -1.595 173.956 175.510 0.067 0.000 1.149 84 N CA -0.020 52.992 53.050 -0.062 0.000 0.914 84 N CB 0.411 38.882 38.487 -0.027 0.000 1.179 84 N HN 0.599 nan 8.380 nan 0.000 0.502 85 Y N 1.450 121.654 120.300 -0.159 0.000 2.436 85 Y HA 0.063 4.613 4.550 -0.000 0.000 0.343 85 Y C 0.791 176.589 175.900 -0.171 0.000 1.008 85 Y CA -1.117 56.810 58.100 -0.289 0.000 1.241 85 Y CB 0.704 39.032 38.460 -0.219 0.000 1.153 85 Y HN 0.350 nan 8.280 nan 0.000 0.521 86 Q N 2.608 122.389 119.800 -0.032 0.000 2.421 86 Q HA 0.406 4.746 4.340 -0.000 0.000 0.242 86 Q C -1.051 174.999 176.000 0.084 0.000 1.024 86 Q CA -0.636 55.194 55.803 0.045 0.000 0.891 86 Q CB 0.805 29.567 28.738 0.040 0.000 1.222 86 Q HN 0.410 nan 8.270 nan 0.000 0.483 87 V N 4.264 124.282 119.914 0.174 0.000 2.924 87 V HA 0.360 4.480 4.120 -0.000 0.000 0.305 87 V C -1.788 174.430 176.094 0.205 0.000 1.073 87 V CA -1.284 61.153 62.300 0.228 0.000 1.098 87 V CB 0.643 32.657 31.823 0.318 0.000 1.000 87 V HN 0.808 nan 8.190 nan 0.000 0.484 88 P HA 0.713 nan 4.420 nan 0.000 0.295 88 P C -1.231 176.148 177.300 0.133 0.000 1.319 88 P CA -0.784 62.400 63.100 0.138 0.000 0.940 88 P CB 2.317 34.085 31.700 0.113 0.000 1.192 89 M N -1.979 117.680 119.600 0.099 0.000 2.918 89 M HA 0.392 4.872 4.480 -0.000 0.000 0.272 89 M C -0.998 175.329 176.300 0.044 0.000 1.082 89 M CA -0.919 54.427 55.300 0.077 0.000 0.799 89 M CB 1.330 33.982 32.600 0.088 0.000 1.659 89 M HN 0.096 nan 8.290 nan 0.000 0.533 90 E N 0.968 121.187 120.200 0.030 0.000 2.570 90 E HA 0.180 4.530 4.350 -0.000 0.000 0.274 90 E C -0.964 175.635 176.600 -0.001 0.000 1.073 90 E CA 0.393 56.802 56.400 0.014 0.000 1.005 90 E CB 0.653 30.357 29.700 0.006 0.000 1.008 90 E HN 0.390 nan 8.360 nan 0.000 0.460 91 V N 2.107 122.019 119.914 -0.004 0.000 2.417 91 V HA 0.099 4.219 4.120 -0.000 0.000 0.291 91 V C 0.189 176.263 176.094 -0.033 0.000 1.024 91 V CA -0.753 61.536 62.300 -0.018 0.000 0.861 91 V CB 1.695 33.515 31.823 -0.005 0.000 0.985 91 V HN 0.637 nan 8.190 nan 0.000 0.436 92 S N 7.096 122.766 115.700 -0.050 0.000 2.596 92 S HA 0.085 4.555 4.470 -0.000 0.000 0.298 92 S C -0.532 174.037 174.600 -0.051 0.000 1.255 92 S CA -0.659 57.509 58.200 -0.053 0.000 1.083 92 S CB 0.656 63.816 63.200 -0.066 0.000 0.837 92 S HN 0.718 nan 8.310 nan 0.000 0.499 93 P HA -0.211 nan 4.420 nan 0.000 0.218 93 P C 1.027 178.296 177.300 -0.051 0.000 1.152 93 P CA 1.476 64.552 63.100 -0.040 0.000 0.857 93 P CB 0.059 31.741 31.700 -0.030 0.000 0.787 94 R N -0.573 119.896 120.500 -0.052 0.000 2.115 94 R HA -0.044 4.296 4.340 -0.000 0.000 0.230 94 R C 2.766 179.019 176.300 -0.077 0.000 1.111 94 R CA 0.965 57.030 56.100 -0.057 0.000 0.976 94 R CB -0.461 29.808 30.300 -0.050 0.000 0.870 94 R HN 0.190 nan 8.270 nan 0.000 0.445 95 R N 1.276 121.725 120.500 -0.085 0.000 2.062 95 R HA -0.103 4.237 4.340 -0.000 0.000 0.229 95 R C 2.054 178.266 176.300 -0.148 0.000 1.128 95 R CA 1.289 57.321 56.100 -0.113 0.000 0.960 95 R CB -0.003 30.235 30.300 -0.103 0.000 0.855 95 R HN 0.217 nan 8.270 nan 0.000 0.432 96 Q N 0.467 120.195 119.800 -0.119 0.000 2.065 96 Q HA -0.353 3.987 4.340 -0.000 0.000 0.213 96 Q C 2.211 178.109 176.000 -0.169 0.000 1.012 96 Q CA 2.541 58.267 55.803 -0.128 0.000 0.876 96 Q CB -0.289 28.407 28.738 -0.070 0.000 0.954 96 Q HN 0.506 nan 8.270 nan 0.000 0.413 97 Q N 0.167 119.889 119.800 -0.130 0.000 2.077 97 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 97 Q C 2.119 178.020 176.000 -0.164 0.000 0.989 97 Q CA 1.999 57.724 55.803 -0.129 0.000 0.853 97 Q CB 0.006 28.690 28.738 -0.089 0.000 0.907 97 Q HN 0.296 nan 8.270 nan 0.000 0.418 98 S N 1.016 116.614 115.700 -0.170 0.000 2.365 98 S HA -0.204 4.266 4.470 -0.000 0.000 0.225 98 S C 1.941 176.356 174.600 -0.309 0.000 1.039 98 S CA 1.576 59.663 58.200 -0.188 0.000 1.033 98 S CB -0.474 62.624 63.200 -0.169 0.000 0.887 98 S HN 0.351 nan 8.310 nan 0.000 0.447 99 L N 1.406 122.339 121.223 -0.484 0.000 1.961 99 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 99 L C 2.953 179.295 176.870 -0.880 0.000 1.072 99 L CA 1.292 55.534 54.840 -0.997 0.000 0.749 99 L CB -1.064 40.181 42.059 -1.357 0.000 0.889 99 L HN 0.345 nan 8.230 nan 0.000 0.432 100 A N 0.371 122.901 122.820 -0.483 0.000 1.896 100 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 100 A C 2.261 179.808 177.584 -0.062 0.000 1.206 100 A CA 2.208 54.181 52.037 -0.108 0.000 0.647 100 A CB -1.087 17.856 19.000 -0.096 0.000 0.828 100 A HN 0.355 nan 8.150 nan 0.000 0.455 101 L N -1.493 119.664 121.223 -0.109 0.000 1.943 101 L HA -0.238 4.102 4.340 -0.000 0.000 0.215 101 L C 2.781 179.715 176.870 0.107 0.000 1.074 101 L CA 2.118 56.968 54.840 0.017 0.000 0.759 101 L CB -0.601 41.487 42.059 0.049 0.000 0.888 101 L HN 0.490 nan 8.230 nan 0.000 0.433 102 R N -0.632 119.858 120.500 -0.016 0.000 2.136 102 R HA -0.265 4.075 4.340 -0.000 0.000 0.242 102 R C 2.284 178.666 176.300 0.137 0.000 1.131 102 R CA 2.520 58.619 56.100 -0.002 0.000 0.937 102 R CB -0.454 29.759 30.300 -0.146 0.000 0.863 102 R HN 0.356 nan 8.270 nan 0.000 0.435 103 W N 0.698 122.021 121.300 0.039 0.000 2.318 103 W HA -0.229 4.431 4.660 -0.000 0.000 0.313 103 W C 2.187 178.739 176.519 0.054 0.000 1.221 103 W CA 0.581 57.945 57.345 0.031 0.000 1.266 103 W CB -1.113 28.353 29.460 0.009 0.000 1.150 103 W HN 0.213 nan 8.180 nan 0.000 0.496 104 L N -0.195 121.212 121.223 0.306 0.000 1.997 104 L HA -0.254 4.086 4.340 -0.000 0.000 0.216 104 L C 2.270 179.311 176.870 0.285 0.000 1.074 104 L CA 1.878 56.861 54.840 0.239 0.000 0.763 104 L CB -1.791 40.360 42.059 0.153 0.000 0.890 104 L HN -0.111 nan 8.230 nan 0.000 0.434 105 V N -0.191 119.918 119.914 0.326 0.000 2.252 105 V HA -0.345 3.775 4.120 -0.000 0.000 0.249 105 V C 2.598 178.776 176.094 0.139 0.000 1.056 105 V CA 1.886 64.312 62.300 0.210 0.000 1.022 105 V CB -0.753 31.125 31.823 0.091 0.000 0.641 105 V HN 0.529 nan 8.190 nan 0.000 0.445 106 Q N 0.143 120.029 119.800 0.143 0.000 2.030 106 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 106 Q C 2.471 178.532 176.000 0.102 0.000 0.986 106 Q CA 1.850 57.721 55.803 0.114 0.000 0.843 106 Q CB -0.581 28.241 28.738 0.140 0.000 0.904 106 Q HN 0.651 nan 8.270 nan 0.000 0.420 107 A N 1.590 124.481 122.820 0.119 0.000 1.892 107 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 107 A C 2.403 180.040 177.584 0.087 0.000 1.188 107 A CA 2.051 54.139 52.037 0.086 0.000 0.631 107 A CB -1.180 17.872 19.000 0.086 0.000 0.822 107 A HN 0.442 nan 8.150 nan 0.000 0.447 108 A N 0.230 123.120 122.820 0.116 0.000 1.884 108 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 108 A C 1.933 179.566 177.584 0.082 0.000 1.197 108 A CA 1.956 54.062 52.037 0.115 0.000 0.637 108 A CB -0.836 18.254 19.000 0.151 0.000 0.827 108 A HN 0.625 nan 8.150 nan 0.000 0.450 109 N N -0.348 118.394 118.700 0.070 0.000 2.364 109 N HA -0.143 4.597 4.740 -0.000 0.000 0.183 109 N C 1.710 177.246 175.510 0.043 0.000 1.022 109 N CA 1.254 54.333 53.050 0.048 0.000 0.883 109 N CB -0.283 38.227 38.487 0.039 0.000 0.965 109 N HN 0.684 nan 8.380 nan 0.000 0.438 110 Q N 0.283 120.111 119.800 0.047 0.000 2.435 110 Q HA 0.051 4.391 4.340 -0.000 0.000 0.207 110 Q C 0.473 176.495 176.000 0.036 0.000 0.956 110 Q CA 0.383 56.208 55.803 0.037 0.000 0.917 110 Q CB 0.305 29.063 28.738 0.032 0.000 0.997 110 Q HN 0.331 nan 8.270 nan 0.000 0.497 111 R N 1.041 121.569 120.500 0.047 0.000 2.747 111 R HA 0.037 4.377 4.340 -0.000 0.000 0.278 111 R C -1.550 174.776 176.300 0.044 0.000 1.153 111 R CA -0.854 55.276 56.100 0.051 0.000 1.206 111 R CB -0.146 30.198 30.300 0.072 0.000 1.161 111 R HN -0.001 nan 8.270 nan 0.000 0.589 112 P HA 0.065 nan 4.420 nan 0.000 0.272 112 P C -0.873 176.452 177.300 0.042 0.000 1.276 112 P CA 0.216 63.340 63.100 0.039 0.000 0.871 112 P CB 0.519 32.239 31.700 0.035 0.000 1.313 113 E N 1.725 121.958 120.200 0.056 0.000 2.585 113 E HA -0.055 4.295 4.350 -0.000 0.000 0.252 113 E C 1.415 178.030 176.600 0.025 0.000 0.981 113 E CA 0.224 56.653 56.400 0.048 0.000 0.943 113 E CB 0.466 30.195 29.700 0.049 0.000 0.923 113 E HN 0.163 nan 8.360 nan 0.000 0.486 114 R N 2.994 123.506 120.500 0.020 0.000 2.122 114 R HA -0.148 4.192 4.340 -0.000 0.000 0.236 114 R C 0.861 177.165 176.300 0.005 0.000 1.129 114 R CA 1.378 57.486 56.100 0.013 0.000 0.925 114 R CB -0.495 29.813 30.300 0.012 0.000 0.850 114 R HN 0.431 nan 8.270 nan 0.000 0.431 115 R N 0.130 120.628 120.500 -0.003 0.000 2.582 115 R HA 0.219 4.559 4.340 -0.000 0.000 0.271 115 R C 1.362 177.655 176.300 -0.013 0.000 1.078 115 R CA 0.109 56.203 56.100 -0.009 0.000 1.127 115 R CB 0.743 31.033 30.300 -0.016 0.000 1.038 115 R HN 0.253 nan 8.270 nan 0.000 0.500 116 A N 2.615 125.430 122.820 -0.008 0.000 1.824 116 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 116 A C 2.191 179.770 177.584 -0.007 0.000 1.209 116 A CA 1.793 53.828 52.037 -0.003 0.000 0.614 116 A CB -1.163 17.835 19.000 -0.003 0.000 0.852 116 A HN 0.874 nan 8.150 nan 0.000 0.447 117 A N -0.156 122.659 122.820 -0.008 0.000 1.923 117 A HA -0.268 4.052 4.320 -0.000 0.000 0.222 117 A C 2.400 179.958 177.584 -0.045 0.000 1.258 117 A CA 3.840 55.872 52.037 -0.008 0.000 0.670 117 A CB -1.921 17.071 19.000 -0.013 0.000 0.834 117 A HN 1.458 nan 8.150 nan 0.000 0.470 118 V N -1.985 117.868 119.914 -0.101 0.000 2.439 118 V HA -0.336 3.784 4.120 -0.000 0.000 0.253 118 V C 2.205 178.127 176.094 -0.287 0.000 1.074 118 V CA 2.440 64.586 62.300 -0.256 0.000 1.076 118 V CB -1.040 30.631 31.823 -0.253 0.000 0.664 118 V HN 0.604 nan 8.190 nan 0.000 0.461 119 R N 0.324 120.772 120.500 -0.087 0.000 2.051 119 R HA 0.124 4.464 4.340 -0.000 0.000 0.225 119 R C 2.295 178.648 176.300 0.089 0.000 1.155 119 R CA 1.658 57.770 56.100 0.019 0.000 0.945 119 R CB -0.617 29.711 30.300 0.046 0.000 0.840 119 R HN 0.505 nan 8.270 nan 0.000 0.432 120 I N 1.649 122.287 120.570 0.113 0.000 2.502 120 I HA -0.265 3.905 4.170 -0.000 0.000 0.258 120 I C 2.393 178.649 176.117 0.233 0.000 1.172 120 I CA 1.413 62.849 61.300 0.227 0.000 1.430 120 I CB -0.672 37.485 38.000 0.262 0.000 1.086 120 I HN 0.207 nan 8.210 nan 0.000 0.440 121 A N -0.040 122.855 122.820 0.125 0.000 1.832 121 A HA -0.155 4.165 4.320 -0.000 0.000 0.214 121 A C 2.231 179.917 177.584 0.171 0.000 1.242 121 A CA 1.450 53.550 52.037 0.105 0.000 0.603 121 A CB -1.203 17.790 19.000 -0.011 0.000 0.902 121 A HN 0.447 nan 8.150 nan 0.000 0.455 122 H N -1.040 118.076 119.070 0.076 0.000 2.265 122 H HA -0.222 4.334 4.556 -0.000 0.000 0.293 122 H C 2.286 177.651 175.328 0.063 0.000 1.089 122 H CA 1.607 57.691 56.048 0.059 0.000 1.244 122 H CB 0.030 29.821 29.762 0.048 0.000 1.355 122 H HN 0.603 nan 8.280 nan 0.000 0.485 123 E N 1.370 121.701 120.200 0.218 0.000 2.065 123 E HA -0.203 4.147 4.350 -0.000 0.000 0.201 123 E C 2.168 178.838 176.600 0.117 0.000 1.016 123 E CA 1.167 57.654 56.400 0.146 0.000 0.818 123 E CB -0.600 29.190 29.700 0.150 0.000 0.749 123 E HN 0.432 nan 8.360 nan 0.000 0.453 124 L N -0.474 120.834 121.223 0.141 0.000 2.349 124 L HA -0.159 4.181 4.340 -0.000 0.000 0.220 124 L C 2.231 179.145 176.870 0.074 0.000 1.130 124 L CA 0.866 55.764 54.840 0.096 0.000 0.791 124 L CB -0.104 42.057 42.059 0.170 0.000 0.918 124 L HN 0.360 nan 8.230 nan 0.000 0.444 125 M N -1.482 118.174 119.600 0.095 0.000 2.257 125 M HA -0.132 4.348 4.480 -0.000 0.000 0.260 125 M C 1.618 177.940 176.300 0.038 0.000 1.102 125 M CA 1.314 56.656 55.300 0.071 0.000 1.169 125 M CB -0.350 32.304 32.600 0.089 0.000 1.323 125 M HN 0.146 nan 8.290 nan 0.000 0.447 126 D N 1.013 121.434 120.400 0.036 0.000 2.315 126 D HA -0.135 4.505 4.640 -0.000 0.000 0.211 126 D C 1.764 178.068 176.300 0.007 0.000 0.977 126 D CA 1.326 55.334 54.000 0.014 0.000 0.894 126 D CB 0.021 40.829 40.800 0.014 0.000 0.910 126 D HN 0.355 nan 8.370 nan 0.000 0.490 127 A N 1.597 124.422 122.820 0.008 0.000 1.854 127 A HA 0.042 4.362 4.320 -0.000 0.000 0.214 127 A C 2.450 180.021 177.584 -0.022 0.000 1.192 127 A CA 1.655 53.684 52.037 -0.013 0.000 0.611 127 A CB -0.674 18.305 19.000 -0.034 0.000 0.832 127 A HN 0.228 nan 8.150 nan 0.000 0.442 128 A N -0.486 122.325 122.820 -0.015 0.000 1.940 128 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 128 A C 1.987 179.567 177.584 -0.007 0.000 1.176 128 A CA 1.923 53.952 52.037 -0.013 0.000 0.631 128 A CB -0.526 18.478 19.000 0.006 0.000 0.814 128 A HN 0.653 nan 8.150 nan 0.000 0.446 129 E N -1.507 118.692 120.200 -0.002 0.000 2.358 129 E HA 0.159 4.509 4.350 -0.000 0.000 0.195 129 E C 1.072 177.668 176.600 -0.008 0.000 1.010 129 E CA 0.517 56.915 56.400 -0.003 0.000 0.856 129 E CB -0.188 29.510 29.700 -0.002 0.000 0.795 129 E HN 0.752 nan 8.360 nan 0.000 0.504 130 G N 1.796 110.590 108.800 -0.010 0.000 2.160 130 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.244 130 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.244 130 G C 0.472 175.363 174.900 -0.014 0.000 1.022 130 G CA 0.722 45.814 45.100 -0.013 0.000 0.741 130 G HN 0.439 nan 8.290 nan 0.000 0.508 131 K N -0.700 119.692 120.400 -0.013 0.000 2.536 131 K HA 0.526 4.846 4.320 -0.000 0.000 0.203 131 K C 0.981 177.573 176.600 -0.014 0.000 1.063 131 K CA 0.049 56.327 56.287 -0.015 0.000 1.063 131 K CB 0.902 33.393 32.500 -0.014 0.000 0.843 131 K HN 0.579 nan 8.250 nan 0.000 0.521 132 G N 0.011 108.805 108.800 -0.010 0.000 2.537 132 G HA2 0.352 4.312 3.960 -0.000 0.000 0.273 132 G HA3 0.352 4.312 3.960 -0.000 0.000 0.273 132 G C 0.801 175.693 174.900 -0.014 0.000 1.189 132 G CA -0.454 44.644 45.100 -0.002 0.000 0.881 132 G HN 0.170 nan 8.290 nan 0.000 0.535 133 G N -0.206 108.590 108.800 -0.007 0.000 2.479 133 G HA2 0.048 4.008 3.960 -0.000 0.000 0.220 133 G HA3 0.048 4.008 3.960 -0.000 0.000 0.220 133 G C 1.706 176.578 174.900 -0.048 0.000 1.115 133 G CA 1.625 46.711 45.100 -0.024 0.000 0.757 133 G HN 0.889 nan 8.290 nan 0.000 0.560 134 A N 0.181 122.989 122.820 -0.020 0.000 1.970 134 A HA 0.206 4.526 4.320 -0.000 0.000 0.216 134 A C 2.491 180.034 177.584 -0.068 0.000 1.170 134 A CA 1.386 53.411 52.037 -0.021 0.000 0.645 134 A CB -0.270 18.770 19.000 0.066 0.000 0.816 134 A HN 0.273 nan 8.150 nan 0.000 0.447 135 V N 0.464 120.351 119.914 -0.045 0.000 2.594 135 V HA -0.212 3.908 4.120 -0.000 0.000 0.253 135 V C 2.325 178.360 176.094 -0.098 0.000 1.069 135 V CA 1.833 64.103 62.300 -0.050 0.000 1.082 135 V CB -0.736 31.068 31.823 -0.031 0.000 0.680 135 V HN 0.352 nan 8.190 nan 0.000 0.469 136 K N 0.872 121.204 120.400 -0.114 0.000 2.002 136 K HA -0.097 4.223 4.320 -0.000 0.000 0.209 136 K C 2.092 178.560 176.600 -0.220 0.000 1.048 136 K CA 1.232 57.440 56.287 -0.132 0.000 0.930 136 K CB -0.488 31.947 32.500 -0.108 0.000 0.714 136 K HN 0.382 nan 8.250 nan 0.000 0.438 137 K N 1.123 121.319 120.400 -0.340 0.000 2.281 137 K HA -0.145 4.175 4.320 -0.000 0.000 0.203 137 K C 1.962 178.135 176.600 -0.712 0.000 1.046 137 K CA 0.765 56.695 56.287 -0.595 0.000 0.938 137 K CB 0.043 31.969 32.500 -0.957 0.000 0.737 137 K HN 0.069 nan 8.250 nan 0.000 0.458 138 K N 1.554 121.668 120.400 -0.476 0.000 2.296 138 K HA -0.104 4.216 4.320 -0.000 0.000 0.200 138 K C 1.132 177.657 176.600 -0.125 0.000 1.048 138 K CA 1.165 57.304 56.287 -0.246 0.000 0.966 138 K CB 0.326 32.810 32.500 -0.027 0.000 0.754 138 K HN 0.225 nan 8.250 nan 0.000 0.466 139 E N -0.052 120.067 120.200 -0.134 0.000 2.162 139 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 139 E C 1.339 177.888 176.600 -0.085 0.000 0.953 139 E CA 0.400 56.752 56.400 -0.079 0.000 0.849 139 E CB 0.030 29.691 29.700 -0.065 0.000 0.810 139 E HN 0.213 nan 8.360 nan 0.000 0.470 140 D N 0.423 120.747 120.400 -0.127 0.000 2.190 140 D HA -0.143 4.497 4.640 -0.000 0.000 0.200 140 D C 1.667 177.915 176.300 -0.087 0.000 0.992 140 D CA 0.834 54.768 54.000 -0.111 0.000 0.854 140 D CB 0.296 41.005 40.800 -0.152 0.000 0.936 140 D HN -0.043 nan 8.370 nan 0.000 0.462 141 V N -0.054 119.796 119.914 -0.106 0.000 3.052 141 V HA -0.006 4.114 4.120 -0.000 0.000 0.254 141 V C 1.940 178.041 176.094 0.012 0.000 1.100 141 V CA 0.901 63.182 62.300 -0.031 0.000 1.112 141 V CB -0.134 31.691 31.823 0.004 0.000 0.738 141 V HN 0.182 nan 8.190 nan 0.000 0.469 142 E N 0.106 120.304 120.200 -0.004 0.000 2.230 142 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 142 E C 2.364 178.969 176.600 0.009 0.000 0.987 142 E CA 0.413 56.822 56.400 0.015 0.000 0.841 142 E CB 0.032 29.738 29.700 0.010 0.000 0.783 142 E HN 0.539 nan 8.360 nan 0.000 0.481 143 R N 0.167 120.665 120.500 -0.005 0.000 2.073 143 R HA -0.025 4.315 4.340 -0.000 0.000 0.229 143 R C 2.347 178.654 176.300 0.011 0.000 1.120 143 R CA 0.875 56.974 56.100 -0.002 0.000 0.967 143 R CB -0.130 30.162 30.300 -0.013 0.000 0.862 143 R HN 0.135 nan 8.270 nan 0.000 0.436 144 M N 1.103 120.711 119.600 0.013 0.000 2.110 144 M HA -0.109 4.371 4.480 -0.000 0.000 0.257 144 M C 1.450 177.778 176.300 0.046 0.000 1.071 144 M CA 1.352 56.669 55.300 0.029 0.000 1.096 144 M CB -1.139 31.481 32.600 0.033 0.000 1.300 144 M HN 0.083 nan 8.290 nan 0.000 0.411 145 A N -0.435 122.415 122.820 0.050 0.000 2.310 145 A HA 0.242 4.562 4.320 -0.000 0.000 0.260 145 A C 1.274 178.885 177.584 0.044 0.000 1.112 145 A CA 0.136 52.209 52.037 0.060 0.000 0.804 145 A CB 0.430 19.468 19.000 0.063 0.000 1.081 145 A HN 0.595 nan 8.150 nan 0.000 0.499 146 E N -2.102 118.123 120.200 0.042 0.000 4.724 146 E HA -0.332 4.018 4.350 -0.000 0.000 0.169 146 E C 1.571 178.180 176.600 0.015 0.000 1.223 146 E CA 2.288 58.702 56.400 0.024 0.000 2.386 146 E CB -1.853 27.857 29.700 0.017 0.000 1.790 146 E HN 1.173 nan 8.360 nan 0.000 0.449 147 A N 0.715 123.548 122.820 0.022 0.000 1.930 147 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 147 A C 1.497 179.097 177.584 0.026 0.000 1.175 147 A CA 1.684 53.730 52.037 0.016 0.000 0.627 147 A CB -0.464 18.549 19.000 0.020 0.000 0.815 147 A HN 0.439 nan 8.150 nan 0.000 0.443 148 N N -0.886 117.853 118.700 0.065 0.000 2.378 148 N HA 0.111 4.851 4.740 -0.000 0.000 0.243 148 N C 1.081 176.647 175.510 0.093 0.000 1.137 148 N CA -0.224 52.906 53.050 0.133 0.000 0.862 148 N CB 0.174 38.791 38.487 0.217 0.000 1.116 148 N HN 0.424 nan 8.380 nan 0.000 0.499 149 R N 1.132 121.640 120.500 0.013 0.000 2.293 149 R HA -0.085 4.255 4.340 -0.000 0.000 0.219 149 R C 1.900 178.155 176.300 -0.075 0.000 1.091 149 R CA 0.832 56.928 56.100 -0.007 0.000 1.004 149 R CB 0.014 30.302 30.300 -0.020 0.000 0.865 149 R HN 0.250 nan 8.270 nan 0.000 0.469 150 A N 0.412 123.108 122.820 -0.207 0.000 1.851 150 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 150 A C 1.229 178.592 177.584 -0.368 0.000 1.195 150 A CA 1.222 53.007 52.037 -0.420 0.000 0.622 150 A CB -0.718 17.828 19.000 -0.757 0.000 0.831 150 A HN 0.518 nan 8.150 nan 0.000 0.444 151 Y N -0.077 120.145 120.300 -0.130 0.000 2.465 151 Y HA 0.412 4.962 4.550 -0.000 0.000 0.311 151 Y C 2.093 177.875 175.900 -0.197 0.000 1.204 151 Y CA -0.078 57.843 58.100 -0.300 0.000 1.272 151 Y CB -0.851 37.385 38.460 -0.373 0.000 1.083 151 Y HN 0.295 nan 8.280 nan 0.000 0.508 152 A N 0.235 123.117 122.820 0.104 0.000 2.216 152 A HA -0.152 4.168 4.320 -0.000 0.000 0.214 152 A C 1.594 179.266 177.584 0.146 0.000 1.160 152 A CA 0.978 53.087 52.037 0.119 0.000 0.725 152 A CB -0.927 18.124 19.000 0.085 0.000 0.784 152 A HN 0.665 nan 8.150 nan 0.000 0.472 153 H N -2.892 116.146 119.070 -0.053 0.000 2.555 153 H HA 0.135 4.691 4.556 -0.000 0.000 0.283 153 H C 0.279 175.739 175.328 0.221 0.000 1.037 153 H CA -0.127 55.941 56.048 0.032 0.000 1.169 153 H CB -0.943 28.806 29.762 -0.022 0.000 1.375 153 H HN 0.707 nan 8.280 nan 0.000 0.582 154 Y N 1.107 121.344 120.300 -0.105 0.000 2.531 154 Y HA 0.243 4.793 4.550 -0.000 0.000 0.249 154 Y C 0.511 176.455 175.900 0.074 0.000 1.168 154 Y CA -0.885 57.155 58.100 -0.101 0.000 1.226 154 Y CB 0.690 39.077 38.460 -0.121 0.000 1.177 154 Y HN -0.002 nan 8.280 nan 0.000 0.527 155 R N 2.544 123.218 120.500 0.289 0.000 2.486 155 R HA -0.146 4.194 4.340 -0.000 0.000 0.304 155 R C -0.647 175.877 176.300 0.372 0.000 0.913 155 R CA 0.691 56.977 56.100 0.310 0.000 1.124 155 R CB -0.001 30.418 30.300 0.197 0.000 0.891 155 R HN 0.330 nan 8.270 nan 0.000 0.410 156 W N 0.000 121.332 121.300 0.053 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.363 57.345 0.030 0.000 1.226 156 W CB 0.000 29.468 29.460 0.014 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535