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 1s2i_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKAVVPTGKI YLGSPFYSDA QRERAAKAKE LLAKNPSIAH VFFPFDDGFT DATA SEQUENCE DPDEKNPEIG GIRSMVWRDA TYQNDLTGIS NATCGVFLYD MDQLDDGSAF DATA SEQUENCE EIGFMRAMHK PVILVPFTEH PEKEKKMNLM IAQGVTTIID GNTEFEKLAD DATA SEQUENCE YNFNECPSNP VRGYGIY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 K N 0.624 121.018 120.400 -0.010 0.000 2.412 2 K HA 0.710 5.055 4.320 0.041 0.000 0.281 2 K C -0.046 176.554 176.600 -0.000 0.000 1.027 2 K CA 0.408 56.691 56.287 -0.007 0.000 0.989 2 K CB -0.090 32.407 32.500 -0.005 0.000 0.935 2 K HN 0.758 nan 8.250 nan 0.000 0.475 3 A N 1.880 124.702 122.820 0.004 0.000 2.371 3 A HA 0.446 4.791 4.320 0.041 0.000 0.257 3 A C 1.386 178.977 177.584 0.012 0.000 1.089 3 A CA -0.173 51.870 52.037 0.011 0.000 0.794 3 A CB 0.792 19.804 19.000 0.020 0.000 1.029 3 A HN 0.850 nan 8.150 nan 0.000 0.488 4 V N 1.623 121.545 119.914 0.013 0.000 2.649 4 V HA 0.015 4.160 4.120 0.041 0.000 0.248 4 V C 0.713 176.817 176.094 0.016 0.000 1.054 4 V CA 1.783 64.090 62.300 0.012 0.000 1.073 4 V CB -0.568 31.261 31.823 0.010 0.000 0.699 4 V HN 0.937 nan 8.190 nan 0.000 0.463 5 V N -4.155 115.771 119.914 0.021 0.000 3.049 5 V HA 0.632 4.776 4.120 0.041 0.000 0.309 5 V C -3.084 173.030 176.094 0.034 0.000 1.148 5 V CA -2.824 59.491 62.300 0.025 0.000 0.990 5 V CB 1.338 33.175 31.823 0.023 0.000 1.039 5 V HN 0.034 nan 8.190 nan 0.000 0.430 6 P HA 0.227 nan 4.420 nan 0.000 0.263 6 P C 0.319 177.656 177.300 0.061 0.000 1.175 6 P CA 0.515 63.649 63.100 0.057 0.000 0.761 6 P CB 0.560 32.296 31.700 0.060 0.000 0.794 7 T N 0.496 115.095 114.554 0.075 0.000 2.964 7 T HA 0.166 4.541 4.350 0.041 0.000 0.249 7 T C 0.928 175.688 174.700 0.099 0.000 1.000 7 T CA 0.215 62.360 62.100 0.076 0.000 0.992 7 T CB 0.037 68.945 68.868 0.067 0.000 1.087 7 T HN 0.537 nan 8.240 nan 0.000 0.489 8 G N 2.208 111.088 108.800 0.132 0.000 2.299 8 G HA2 0.319 4.304 3.960 0.041 0.000 0.256 8 G HA3 0.319 4.304 3.960 0.041 0.000 0.256 8 G C -0.536 174.409 174.900 0.075 0.000 1.259 8 G CA -0.031 45.156 45.100 0.144 0.000 0.943 8 G HN 0.254 nan 8.290 nan 0.000 0.479 9 K N 3.326 123.775 120.400 0.083 0.000 2.527 9 K HA 0.215 4.560 4.320 0.041 0.000 0.240 9 K C -0.404 176.241 176.600 0.075 0.000 0.989 9 K CA -0.727 55.626 56.287 0.109 0.000 0.985 9 K CB 1.452 34.030 32.500 0.132 0.000 1.221 9 K HN 0.294 nan 8.250 nan 0.000 0.458 10 I N 3.009 123.566 120.570 -0.022 0.000 2.395 10 I HA 0.098 4.293 4.170 0.041 0.000 0.289 10 I C -0.072 176.079 176.117 0.058 0.000 1.023 10 I CA -0.617 60.639 61.300 -0.074 0.000 1.350 10 I CB 0.103 37.923 38.000 -0.300 0.000 1.409 10 I HN 0.498 nan 8.210 nan 0.000 0.507 11 Y N 7.373 127.660 120.300 -0.022 0.000 2.434 11 Y HA 0.411 4.991 4.550 0.050 0.000 0.341 11 Y C -0.564 175.258 175.900 -0.130 0.000 0.965 11 Y CA -0.896 57.216 58.100 0.020 0.000 1.205 11 Y CB 1.162 39.639 38.460 0.029 0.000 1.121 11 Y HN 0.482 nan 8.280 nan 0.000 0.507 12 L N 7.332 128.303 121.223 -0.420 0.000 2.282 12 L HA 0.594 4.958 4.340 0.041 0.000 0.287 12 L C 0.162 176.781 176.870 -0.418 0.000 1.075 12 L CA -0.038 54.610 54.840 -0.320 0.000 0.839 12 L CB 0.109 42.114 42.059 -0.091 0.000 1.219 12 L HN 0.770 nan 8.230 nan 0.000 0.434 13 G N 2.856 111.317 108.800 -0.565 0.000 2.348 13 G HA2 0.578 4.563 3.960 0.041 0.000 0.312 13 G HA3 0.578 4.563 3.960 0.041 0.000 0.312 13 G C -0.993 173.998 174.900 0.153 0.000 1.126 13 G CA -0.083 44.873 45.100 -0.240 0.000 0.865 13 G HN 0.757 nan 8.290 nan 0.000 0.474 14 S N 2.154 118.025 115.700 0.285 0.000 2.586 14 S HA 0.640 5.135 4.470 0.041 0.000 0.277 14 S C -3.182 171.550 174.600 0.220 0.000 1.131 14 S CA -0.803 57.574 58.200 0.295 0.000 0.848 14 S CB 1.860 65.251 63.200 0.317 0.000 1.091 14 S HN 0.341 nan 8.310 nan 0.000 0.453 15 P HA 0.476 nan 4.420 nan 0.000 0.276 15 P C -0.769 176.237 177.300 -0.490 0.000 1.244 15 P CA -0.351 62.623 63.100 -0.211 0.000 0.801 15 P CB 0.315 31.922 31.700 -0.157 0.000 1.006 16 F N 0.917 119.931 119.950 -1.561 0.000 3.142 16 F HA 0.206 4.758 4.527 0.042 0.000 0.166 16 F C 1.257 176.353 175.800 -1.172 0.000 1.598 16 F CA -0.125 57.117 58.000 -1.263 0.000 0.920 16 F CB -0.975 37.102 39.000 -1.539 0.000 1.949 16 F HN 0.537 nan 8.300 nan 0.000 0.306 17 Y N -1.312 118.837 120.300 -0.251 0.000 2.789 17 Y HA -0.394 4.180 4.550 0.040 0.000 0.496 17 Y C 0.934 176.704 175.900 -0.216 0.000 0.955 17 Y CA 0.807 58.795 58.100 -0.186 0.000 3.193 17 Y CB -2.487 35.938 38.460 -0.057 0.000 0.802 17 Y HN 0.253 nan 8.280 nan 0.000 0.561 18 S N 2.912 118.608 115.700 -0.006 0.000 2.481 18 S HA 0.113 4.607 4.470 0.041 0.000 0.276 18 S C 1.193 175.681 174.600 -0.187 0.000 1.247 18 S CA -0.164 58.009 58.200 -0.045 0.000 1.053 18 S CB 0.372 63.575 63.200 0.005 0.000 0.925 18 S HN 0.419 nan 8.310 nan 0.000 0.491 19 D N 5.577 125.887 120.400 -0.150 0.000 2.191 19 D HA -0.283 4.382 4.640 0.041 0.000 0.190 19 D C 1.977 178.167 176.300 -0.184 0.000 1.007 19 D CA 1.780 55.676 54.000 -0.172 0.000 0.865 19 D CB -0.927 39.808 40.800 -0.109 0.000 0.929 19 D HN 0.668 nan 8.370 nan 0.000 0.447 20 A N 1.033 123.764 122.820 -0.147 0.000 1.877 20 A HA -0.249 4.096 4.320 0.041 0.000 0.216 20 A C 2.335 179.790 177.584 -0.215 0.000 1.186 20 A CA 1.863 53.809 52.037 -0.152 0.000 0.620 20 A CB -0.808 18.125 19.000 -0.113 0.000 0.822 20 A HN 0.260 nan 8.150 nan 0.000 0.443 21 Q N -0.655 119.005 119.800 -0.232 0.000 2.096 21 Q HA -0.199 4.165 4.340 0.041 0.000 0.204 21 Q C 2.352 178.177 176.000 -0.292 0.000 0.982 21 Q CA 1.689 57.332 55.803 -0.267 0.000 0.850 21 Q CB -0.210 28.367 28.738 -0.269 0.000 0.901 21 Q HN 0.623 nan 8.270 nan 0.000 0.422 22 R N 0.492 120.738 120.500 -0.424 0.000 2.081 22 R HA -0.168 4.197 4.340 0.041 0.000 0.235 22 R C 2.275 178.428 176.300 -0.245 0.000 1.131 22 R CA 1.418 57.207 56.100 -0.519 0.000 0.960 22 R CB -0.271 29.597 30.300 -0.721 0.000 0.856 22 R HN 0.387 nan 8.270 nan 0.000 0.436 23 E N 1.398 121.472 120.200 -0.210 0.000 2.058 23 E HA -0.233 4.142 4.350 0.041 0.000 0.194 23 E C 1.976 178.515 176.600 -0.103 0.000 0.997 23 E CA 1.235 57.554 56.400 -0.135 0.000 0.801 23 E CB 0.073 29.703 29.700 -0.116 0.000 0.746 23 E HN 0.267 nan 8.360 nan 0.000 0.450 24 R N 0.279 120.677 120.500 -0.170 0.000 2.080 24 R HA -0.164 4.201 4.340 0.041 0.000 0.236 24 R C 2.573 178.861 176.300 -0.019 0.000 1.137 24 R CA 1.478 57.471 56.100 -0.178 0.000 0.943 24 R CB -0.554 29.411 30.300 -0.560 0.000 0.846 24 R HN 0.238 nan 8.270 nan 0.000 0.431 25 A N 1.335 124.100 122.820 -0.091 0.000 1.892 25 A HA -0.200 4.145 4.320 0.041 0.000 0.218 25 A C 2.419 179.880 177.584 -0.204 0.000 1.188 25 A CA 1.964 53.902 52.037 -0.165 0.000 0.631 25 A CB -0.853 18.044 19.000 -0.172 0.000 0.822 25 A HN 0.450 nan 8.150 nan 0.000 0.447 26 A N -0.521 122.217 122.820 -0.137 0.000 1.902 26 A HA -0.189 4.156 4.320 0.041 0.000 0.217 26 A C 2.160 179.681 177.584 -0.104 0.000 1.181 26 A CA 2.072 54.034 52.037 -0.125 0.000 0.623 26 A CB -0.432 18.517 19.000 -0.085 0.000 0.818 26 A HN 0.575 nan 8.150 nan 0.000 0.443 27 K N -0.494 119.872 120.400 -0.056 0.000 2.155 27 K HA 0.035 4.379 4.320 0.041 0.000 0.203 27 K C 2.129 178.619 176.600 -0.185 0.000 1.052 27 K CA 0.962 57.188 56.287 -0.102 0.000 0.948 27 K CB -0.280 32.198 32.500 -0.036 0.000 0.728 27 K HN 0.358 nan 8.250 nan 0.000 0.448 28 A N 1.784 124.606 122.820 0.004 0.000 1.877 28 A HA -0.188 4.157 4.320 0.041 0.000 0.216 28 A C 1.892 179.425 177.584 -0.085 0.000 1.186 28 A CA 1.640 53.706 52.037 0.048 0.000 0.620 28 A CB -0.373 18.763 19.000 0.226 0.000 0.822 28 A HN 0.286 nan 8.150 nan 0.000 0.443 29 K N -0.265 120.051 120.400 -0.140 0.000 2.001 29 K HA -0.211 4.134 4.320 0.041 0.000 0.214 29 K C 2.023 178.550 176.600 -0.122 0.000 1.050 29 K CA 1.833 58.025 56.287 -0.158 0.000 0.934 29 K CB -0.317 32.065 32.500 -0.197 0.000 0.718 29 K HN 0.637 nan 8.250 nan 0.000 0.443 30 E N 0.937 121.063 120.200 -0.123 0.000 2.048 30 E HA -0.241 4.134 4.350 0.041 0.000 0.202 30 E C 2.183 178.720 176.600 -0.104 0.000 1.021 30 E CA 1.439 57.775 56.400 -0.106 0.000 0.825 30 E CB -0.312 29.320 29.700 -0.112 0.000 0.756 30 E HN 0.229 nan 8.360 nan 0.000 0.454 31 L N 0.678 121.812 121.223 -0.148 0.000 2.013 31 L HA -0.255 4.110 4.340 0.041 0.000 0.212 31 L C 2.606 179.453 176.870 -0.037 0.000 1.073 31 L CA 1.114 55.879 54.840 -0.126 0.000 0.753 31 L CB -0.481 41.439 42.059 -0.233 0.000 0.890 31 L HN 0.194 nan 8.230 nan 0.000 0.432 32 L N -0.542 120.660 121.223 -0.034 0.000 2.017 32 L HA -0.183 4.182 4.340 0.041 0.000 0.208 32 L C 2.834 179.695 176.870 -0.014 0.000 1.073 32 L CA 1.120 55.955 54.840 -0.007 0.000 0.745 32 L CB -0.790 41.224 42.059 -0.074 0.000 0.894 32 L HN 0.243 nan 8.230 nan 0.000 0.432 33 A N -0.002 122.793 122.820 -0.042 0.000 2.084 33 A HA -0.212 4.133 4.320 0.041 0.000 0.221 33 A C 2.162 179.741 177.584 -0.008 0.000 1.161 33 A CA 1.586 53.604 52.037 -0.032 0.000 0.653 33 A CB -0.373 18.600 19.000 -0.044 0.000 0.802 33 A HN 0.397 nan 8.150 nan 0.000 0.457 34 K N -0.419 119.980 120.400 -0.002 0.000 2.393 34 K HA 0.045 4.390 4.320 0.041 0.000 0.193 34 K C 0.183 176.807 176.600 0.040 0.000 1.026 34 K CA -0.202 56.091 56.287 0.011 0.000 1.064 34 K CB 0.093 32.592 32.500 -0.002 0.000 0.833 34 K HN 0.286 nan 8.250 nan 0.000 0.521 35 N N 1.839 120.581 118.700 0.068 0.000 2.408 35 N HA 0.071 4.835 4.740 0.041 0.000 0.257 35 N C -2.138 173.432 175.510 0.101 0.000 1.064 35 N CA -1.829 51.292 53.050 0.118 0.000 0.952 35 N CB 1.498 40.123 38.487 0.230 0.000 1.093 35 N HN -0.147 nan 8.380 nan 0.000 0.490 36 P HA -0.086 nan 4.420 nan 0.000 0.220 36 P C 1.111 178.459 177.300 0.080 0.000 1.148 36 P CA 0.962 64.100 63.100 0.064 0.000 0.803 36 P CB 0.215 31.942 31.700 0.045 0.000 0.782 37 S N -1.512 114.258 115.700 0.116 0.000 2.522 37 S HA 0.026 4.521 4.470 0.041 0.000 0.227 37 S C 0.832 175.531 174.600 0.165 0.000 0.986 37 S CA 0.049 58.329 58.200 0.134 0.000 0.929 37 S CB -1.021 62.266 63.200 0.145 0.000 0.769 37 S HN 0.033 nan 8.310 nan 0.000 0.529 38 I N 1.636 122.296 120.570 0.149 0.000 2.371 38 I HA 0.350 4.545 4.170 0.041 0.000 0.290 38 I C 1.189 177.344 176.117 0.063 0.000 1.028 38 I CA -0.296 61.052 61.300 0.081 0.000 1.345 38 I CB 1.501 39.505 38.000 0.007 0.000 1.407 38 I HN 0.257 nan 8.210 nan 0.000 0.501 39 A N 5.929 128.792 122.820 0.073 0.000 2.014 39 A HA 0.094 4.439 4.320 0.041 0.000 0.210 39 A C 0.648 178.320 177.584 0.147 0.000 1.188 39 A CA 0.808 52.900 52.037 0.092 0.000 0.731 39 A CB 0.205 19.258 19.000 0.088 0.000 0.858 39 A HN 0.789 nan 8.150 nan 0.000 0.464 40 H N -1.329 117.745 119.070 0.007 0.000 3.068 40 H HA 0.521 5.101 4.556 0.040 0.000 0.342 40 H C -2.499 172.832 175.328 0.005 0.000 1.284 40 H CA -0.346 55.712 56.048 0.017 0.000 1.181 40 H CB 1.740 31.524 29.762 0.037 0.000 1.898 40 H HN -0.011 nan 8.280 nan 0.000 0.540 41 V N 4.794 124.281 119.914 -0.710 0.000 2.577 41 V HA 0.295 4.439 4.120 0.041 0.000 0.303 41 V C -0.821 174.921 176.094 -0.586 0.000 1.042 41 V CA -0.740 61.274 62.300 -0.476 0.000 0.872 41 V CB 1.691 33.341 31.823 -0.289 0.000 0.998 41 V HN 0.545 nan 8.190 nan 0.000 0.423 42 F N 5.927 125.666 119.950 -0.352 0.000 2.467 42 F HA 0.765 5.319 4.527 0.045 0.000 0.336 42 F C -1.244 174.476 175.800 -0.133 0.000 1.123 42 F CA -1.152 56.761 58.000 -0.146 0.000 0.964 42 F CB 1.496 40.546 39.000 0.083 0.000 1.136 42 F HN 0.436 nan 8.300 nan 0.000 0.447 43 F N 9.681 129.045 119.950 -0.978 0.000 2.460 43 F HA 0.504 5.056 4.527 0.041 0.000 0.341 43 F C -1.837 173.311 175.800 -1.087 0.000 1.130 43 F CA -2.985 54.532 58.000 -0.805 0.000 0.962 43 F CB 1.441 40.154 39.000 -0.478 0.000 1.171 43 F HN 0.335 nan 8.300 nan 0.000 0.436 44 P HA -0.218 nan 4.420 nan 0.000 0.217 44 P C 1.262 177.899 177.300 -1.105 0.000 1.148 44 P CA 1.691 64.146 63.100 -1.076 0.000 0.828 44 P CB -0.026 31.224 31.700 -0.750 0.000 0.783 45 F N -0.089 119.074 119.950 -1.311 0.000 2.743 45 F HA 0.008 4.560 4.527 0.042 0.000 0.297 45 F C 2.037 177.580 175.800 -0.428 0.000 1.131 45 F CA 0.382 57.876 58.000 -0.843 0.000 1.426 45 F CB -0.668 37.589 39.000 -1.238 0.000 1.116 45 F HN -0.173 nan 8.300 nan 0.000 0.583 46 D N 0.390 120.681 120.400 -0.183 0.000 2.157 46 D HA -0.134 4.530 4.640 0.041 0.000 0.197 46 D C 0.551 176.843 176.300 -0.014 0.000 0.995 46 D CA 1.415 55.406 54.000 -0.016 0.000 0.860 46 D CB -0.279 40.489 40.800 -0.052 0.000 1.016 46 D HN 0.136 nan 8.370 nan 0.000 0.452 47 D N -1.028 119.346 120.400 -0.044 0.000 2.384 47 D HA 0.592 5.257 4.640 0.041 0.000 0.250 47 D C 0.348 176.665 176.300 0.028 0.000 1.029 47 D CA -0.351 53.660 54.000 0.018 0.000 0.990 47 D CB 1.933 42.756 40.800 0.038 0.000 1.175 47 D HN 0.187 nan 8.370 nan 0.000 0.532 48 G N -0.617 108.235 108.800 0.087 0.000 2.694 48 G HA2 0.458 4.443 3.960 0.041 0.000 0.290 48 G HA3 0.458 4.443 3.960 0.041 0.000 0.290 48 G C -1.747 173.274 174.900 0.202 0.000 1.386 48 G CA -0.729 44.460 45.100 0.148 0.000 0.872 48 G HN 0.279 nan 8.290 nan 0.000 0.475 49 F N 1.317 121.318 119.950 0.084 0.000 2.396 49 F HA 0.613 5.166 4.527 0.044 0.000 0.343 49 F C 0.201 176.148 175.800 0.245 0.000 1.104 49 F CA -0.247 57.804 58.000 0.084 0.000 1.161 49 F CB 1.622 40.588 39.000 -0.056 0.000 1.146 49 F HN 0.281 nan 8.300 nan 0.000 0.522 50 T N 5.303 119.525 114.554 -0.553 0.000 2.772 50 T HA 0.120 4.494 4.350 0.041 0.000 0.288 50 T C -0.995 173.302 174.700 -0.671 0.000 0.994 50 T CA -0.555 61.332 62.100 -0.355 0.000 0.951 50 T CB 0.624 69.369 68.868 -0.205 0.000 0.933 50 T HN 0.474 nan 8.240 nan 0.000 0.447 51 D N 4.487 124.753 120.400 -0.224 0.000 2.393 51 D HA 0.233 4.898 4.640 0.041 0.000 0.232 51 D C -1.489 174.790 176.300 -0.036 0.000 1.192 51 D CA -2.400 51.581 54.000 -0.031 0.000 0.882 51 D CB 1.397 42.386 40.800 0.315 0.000 1.038 51 D HN 0.119 nan 8.370 nan 0.000 0.499 52 P HA -0.108 nan 4.420 nan 0.000 0.220 52 P C 0.664 177.964 177.300 -0.001 0.000 1.144 52 P CA 0.759 63.836 63.100 -0.039 0.000 0.800 52 P CB 0.302 31.980 31.700 -0.036 0.000 0.772 53 D N -0.533 119.885 120.400 0.031 0.000 2.325 53 D HA -0.015 4.649 4.640 0.041 0.000 0.225 53 D C -0.035 176.289 176.300 0.041 0.000 1.096 53 D CA 0.200 54.224 54.000 0.041 0.000 0.844 53 D CB 0.057 40.895 40.800 0.063 0.000 0.925 53 D HN 0.228 nan 8.370 nan 0.000 0.513 54 E N 0.208 120.427 120.200 0.031 0.000 2.073 54 E HA 0.271 4.646 4.350 0.041 0.000 0.269 54 E C 1.118 177.711 176.600 -0.013 0.000 0.917 54 E CA -0.295 56.115 56.400 0.016 0.000 0.757 54 E CB 1.112 30.823 29.700 0.018 0.000 1.111 54 E HN 0.066 nan 8.360 nan 0.000 0.410 55 K N 2.506 122.899 120.400 -0.012 0.000 1.980 55 K HA -0.210 4.134 4.320 0.041 0.000 0.229 55 K C 0.983 177.564 176.600 -0.032 0.000 1.026 55 K CA 2.023 58.299 56.287 -0.019 0.000 1.055 55 K CB -1.590 30.901 32.500 -0.015 0.000 0.741 55 K HN 0.642 nan 8.250 nan 0.000 0.448 56 N N 2.424 121.101 118.700 -0.039 0.000 2.816 56 N HA 0.494 5.258 4.740 0.041 0.000 0.236 56 N C -2.594 172.872 175.510 -0.074 0.000 1.076 56 N CA -1.294 51.727 53.050 -0.048 0.000 0.902 56 N CB 0.299 38.764 38.487 -0.038 0.000 1.149 56 N HN 0.469 nan 8.380 nan 0.000 0.506 57 P HA 0.218 nan 4.420 nan 0.000 0.256 57 P C 0.085 177.294 177.300 -0.152 0.000 1.173 57 P CA 0.596 63.596 63.100 -0.167 0.000 0.768 57 P CB 0.300 31.886 31.700 -0.189 0.000 0.758 58 E N 4.480 124.581 120.200 -0.165 0.000 2.055 58 E HA 0.244 4.619 4.350 0.041 0.000 0.274 58 E C 0.127 176.636 176.600 -0.151 0.000 0.949 58 E CA -0.657 55.669 56.400 -0.124 0.000 0.775 58 E CB -0.010 29.635 29.700 -0.092 0.000 1.097 58 E HN 0.522 nan 8.360 nan 0.000 0.404 59 I N 2.815 123.317 120.570 -0.112 0.000 2.577 59 I HA 0.338 4.533 4.170 0.041 0.000 0.299 59 I C 1.477 177.567 176.117 -0.044 0.000 1.157 59 I CA 1.338 62.590 61.300 -0.082 0.000 1.418 59 I CB -0.059 37.935 38.000 -0.010 0.000 1.467 59 I HN 0.916 nan 8.210 nan 0.000 0.624 60 G N 3.934 112.700 108.800 -0.056 0.000 2.192 60 G HA2 -0.155 3.830 3.960 0.041 0.000 0.193 60 G HA3 -0.155 3.830 3.960 0.041 0.000 0.193 60 G C 0.476 175.348 174.900 -0.047 0.000 0.999 60 G CA -0.338 44.741 45.100 -0.035 0.000 0.659 60 G HN 0.788 nan 8.290 nan 0.000 0.503 61 G N -0.321 108.434 108.800 -0.074 0.000 2.535 61 G HA2 0.519 4.504 3.960 0.041 0.000 0.282 61 G HA3 0.519 4.504 3.960 0.041 0.000 0.282 61 G C 0.802 175.668 174.900 -0.057 0.000 1.350 61 G CA -0.511 44.548 45.100 -0.068 0.000 1.039 61 G HN 0.530 nan 8.290 nan 0.000 0.509 62 I N 1.464 122.007 120.570 -0.045 0.000 3.648 62 I HA 0.070 4.264 4.170 0.041 0.000 0.305 62 I C 0.686 176.794 176.117 -0.015 0.000 1.345 62 I CA -0.187 61.100 61.300 -0.021 0.000 1.325 62 I CB -0.670 37.321 38.000 -0.014 0.000 1.188 62 I HN 0.239 nan 8.210 nan 0.000 0.460 63 R N 1.703 122.175 120.500 -0.046 0.000 2.465 63 R HA -0.097 4.268 4.340 0.041 0.000 0.273 63 R C 0.838 177.191 176.300 0.088 0.000 0.952 63 R CA 0.305 56.380 56.100 -0.042 0.000 1.103 63 R CB -0.212 30.006 30.300 -0.137 0.000 0.861 63 R HN 0.467 nan 8.270 nan 0.000 0.425 64 S N 1.734 117.503 115.700 0.115 0.000 2.584 64 S HA 0.005 4.500 4.470 0.041 0.000 0.270 64 S C 1.164 175.881 174.600 0.195 0.000 1.346 64 S CA -0.605 57.681 58.200 0.143 0.000 1.018 64 S CB 0.903 64.188 63.200 0.142 0.000 0.899 64 S HN 0.655 nan 8.310 nan 0.000 0.542 65 M N 2.375 122.047 119.600 0.119 0.000 2.213 65 M HA -0.015 4.490 4.480 0.041 0.000 0.263 65 M C 1.703 178.046 176.300 0.071 0.000 1.062 65 M CA 1.364 56.711 55.300 0.078 0.000 1.105 65 M CB -0.977 31.645 32.600 0.037 0.000 1.385 65 M HN 0.685 nan 8.290 nan 0.000 0.417 66 V N -1.317 118.665 119.914 0.113 0.000 2.307 66 V HA -0.276 3.869 4.120 0.041 0.000 0.245 66 V C 1.977 178.111 176.094 0.066 0.000 1.045 66 V CA 2.045 64.398 62.300 0.088 0.000 1.024 66 V CB -1.045 30.887 31.823 0.182 0.000 0.651 66 V HN 0.775 nan 8.190 nan 0.000 0.449 67 W N 1.280 122.648 121.300 0.113 0.000 2.354 67 W HA -0.185 4.502 4.660 0.045 0.000 0.315 67 W C 2.701 179.224 176.519 0.006 0.000 1.206 67 W CA 1.903 59.351 57.345 0.173 0.000 1.290 67 W CB -0.286 29.299 29.460 0.208 0.000 1.152 67 W HN 0.023 nan 8.180 nan 0.000 0.489 68 R N 0.163 120.747 120.500 0.140 0.000 2.094 68 R HA -0.217 4.147 4.340 0.041 0.000 0.239 68 R C 1.914 178.061 176.300 -0.256 0.000 1.137 68 R CA 2.103 58.148 56.100 -0.091 0.000 0.943 68 R CB -0.953 29.399 30.300 0.087 0.000 0.850 68 R HN 0.176 nan 8.270 nan 0.000 0.433 69 D N 0.217 120.509 120.400 -0.180 0.000 2.104 69 D HA -0.164 4.500 4.640 0.041 0.000 0.194 69 D C 1.805 177.937 176.300 -0.280 0.000 0.994 69 D CA 1.717 55.613 54.000 -0.174 0.000 0.830 69 D CB -0.264 40.454 40.800 -0.137 0.000 0.959 69 D HN 0.312 nan 8.370 nan 0.000 0.452 70 A N 0.238 122.744 122.820 -0.523 0.000 1.969 70 A HA -0.117 4.228 4.320 0.041 0.000 0.218 70 A C 2.361 179.609 177.584 -0.561 0.000 1.169 70 A CA 1.862 53.473 52.037 -0.711 0.000 0.635 70 A CB -0.630 17.399 19.000 -1.619 0.000 0.810 70 A HN 0.212 nan 8.150 nan 0.000 0.445 71 T N -1.659 112.496 114.554 -0.665 0.000 2.770 71 T HA -0.108 4.266 4.350 0.041 0.000 0.263 71 T C 1.826 176.305 174.700 -0.368 0.000 1.039 71 T CA 1.464 63.195 62.100 -0.615 0.000 1.142 71 T CB -0.448 67.736 68.868 -1.139 0.000 0.868 71 T HN 0.560 nan 8.240 nan 0.000 0.435 72 Y N 2.148 122.188 120.300 -0.432 0.000 2.165 72 Y HA -0.211 4.363 4.550 0.040 0.000 0.286 72 Y C 2.686 178.428 175.900 -0.263 0.000 1.155 72 Y CA 1.763 59.675 58.100 -0.312 0.000 1.164 72 Y CB -0.450 37.846 38.460 -0.274 0.000 0.978 72 Y HN 0.079 nan 8.280 nan 0.000 0.513 73 Q N 0.695 120.339 119.800 -0.260 0.000 2.119 73 Q HA -0.169 4.196 4.340 0.041 0.000 0.201 73 Q C 1.769 177.584 176.000 -0.308 0.000 0.972 73 Q CA 2.006 57.623 55.803 -0.310 0.000 0.847 73 Q CB -0.528 28.094 28.738 -0.194 0.000 0.903 73 Q HN 0.442 nan 8.270 nan 0.000 0.433 74 N N 0.663 119.210 118.700 -0.255 0.000 2.289 74 N HA -0.121 4.643 4.740 0.041 0.000 0.184 74 N C 0.797 176.195 175.510 -0.187 0.000 1.016 74 N CA 1.313 54.256 53.050 -0.178 0.000 0.872 74 N CB -0.135 38.311 38.487 -0.069 0.000 0.973 74 N HN 0.375 nan 8.380 nan 0.000 0.433 75 D N 0.408 120.688 120.400 -0.199 0.000 2.120 75 D HA 0.008 4.673 4.640 0.041 0.000 0.202 75 D C 2.162 178.265 176.300 -0.329 0.000 0.972 75 D CA 0.341 54.281 54.000 -0.100 0.000 0.837 75 D CB -0.167 40.562 40.800 -0.117 0.000 0.989 75 D HN 0.209 nan 8.370 nan 0.000 0.469 76 L N 0.852 121.768 121.223 -0.513 0.000 2.083 76 L HA -0.154 4.211 4.340 0.041 0.000 0.209 76 L C 2.476 179.116 176.870 -0.384 0.000 1.083 76 L CA 1.133 55.638 54.840 -0.557 0.000 0.752 76 L CB -0.836 40.865 42.059 -0.597 0.000 0.899 76 L HN 0.033 nan 8.230 nan 0.000 0.433 77 T N -0.144 114.201 114.554 -0.348 0.000 2.720 77 T HA -0.149 4.226 4.350 0.041 0.000 0.268 77 T C 1.824 176.296 174.700 -0.380 0.000 1.037 77 T CA 1.466 63.382 62.100 -0.306 0.000 1.144 77 T CB -0.506 68.189 68.868 -0.289 0.000 0.864 77 T HN 0.583 nan 8.240 nan 0.000 0.444 78 G N 0.908 109.368 108.800 -0.566 0.000 2.408 78 G HA2 -0.094 3.890 3.960 0.041 0.000 0.217 78 G HA3 -0.094 3.890 3.960 0.041 0.000 0.217 78 G C 1.539 176.291 174.900 -0.246 0.000 1.150 78 G CA 0.306 45.027 45.100 -0.632 0.000 0.776 78 G HN 0.479 nan 8.290 nan 0.000 0.542 79 I N 0.715 121.030 120.570 -0.427 0.000 2.315 79 I HA -0.153 4.041 4.170 0.041 0.000 0.248 79 I C 3.011 179.028 176.117 -0.167 0.000 1.117 79 I CA 1.217 62.254 61.300 -0.438 0.000 1.404 79 I CB -0.141 37.539 38.000 -0.532 0.000 1.071 79 I HN 0.290 nan 8.210 nan 0.000 0.419 80 S N 1.189 116.797 115.700 -0.155 0.000 2.368 80 S HA -0.170 4.325 4.470 0.041 0.000 0.225 80 S C 1.817 176.381 174.600 -0.060 0.000 1.030 80 S CA 1.632 59.787 58.200 -0.076 0.000 0.999 80 S CB -0.234 62.915 63.200 -0.086 0.000 0.844 80 S HN 0.417 nan 8.310 nan 0.000 0.459 81 N N 1.726 120.372 118.700 -0.090 0.000 2.354 81 N HA 0.152 4.917 4.740 0.041 0.000 0.179 81 N C 0.658 176.170 175.510 0.003 0.000 1.021 81 N CA 0.757 53.771 53.050 -0.059 0.000 0.887 81 N CB -0.687 37.738 38.487 -0.103 0.000 0.974 81 N HN 0.502 nan 8.380 nan 0.000 0.437 82 A N 0.688 123.526 122.820 0.030 0.000 2.445 82 A HA 0.234 4.578 4.320 0.041 0.000 0.242 82 A C 1.391 179.028 177.584 0.089 0.000 1.075 82 A CA 0.151 52.247 52.037 0.099 0.000 0.777 82 A CB 0.216 19.312 19.000 0.161 0.000 1.013 82 A HN 0.365 nan 8.150 nan 0.000 0.493 83 T N -2.129 112.491 114.554 0.110 0.000 3.051 83 T HA 0.215 4.590 4.350 0.041 0.000 0.255 83 T C 0.655 175.447 174.700 0.152 0.000 1.085 83 T CA 0.679 62.848 62.100 0.115 0.000 1.109 83 T CB -1.173 67.767 68.868 0.120 0.000 0.921 83 T HN 1.645 nan 8.240 nan 0.000 0.488 84 C N -0.391 119.015 119.300 0.176 0.000 3.285 84 C HA 0.896 5.381 4.460 0.041 0.000 0.325 84 C C 0.085 175.208 174.990 0.222 0.000 1.304 84 C CA -0.843 58.309 59.018 0.225 0.000 1.319 84 C CB 1.281 29.214 27.740 0.321 0.000 1.640 84 C HN 0.524 nan 8.230 nan 0.000 0.477 85 G N 0.658 109.623 108.800 0.275 0.000 2.416 85 G HA2 0.660 4.645 3.960 0.041 0.000 0.329 85 G HA3 0.660 4.645 3.960 0.041 0.000 0.329 85 G C -1.342 173.658 174.900 0.168 0.000 1.173 85 G CA -0.556 44.697 45.100 0.256 0.000 0.929 85 G HN 1.256 nan 8.290 nan 0.000 0.475 86 V N 2.247 122.087 119.914 -0.123 0.000 2.376 86 V HA 0.435 4.580 4.120 0.041 0.000 0.287 86 V C -1.099 174.830 176.094 -0.275 0.000 1.015 86 V CA -0.607 61.673 62.300 -0.033 0.000 0.834 86 V CB 0.875 32.706 31.823 0.013 0.000 1.001 86 V HN 0.594 nan 8.190 nan 0.000 0.428 87 F N 4.969 125.033 119.950 0.189 0.000 2.426 87 F HA 0.531 5.081 4.527 0.038 0.000 0.348 87 F C -0.098 175.858 175.800 0.260 0.000 1.124 87 F CA -0.874 57.267 58.000 0.235 0.000 1.008 87 F CB 1.683 40.837 39.000 0.256 0.000 1.139 87 F HN 0.201 nan 8.300 nan 0.000 0.452 88 L N 5.267 126.714 121.223 0.372 0.000 2.401 88 L HA 0.114 4.479 4.340 0.041 0.000 0.283 88 L C -0.712 176.420 176.870 0.436 0.000 1.151 88 L CA -0.528 54.544 54.840 0.386 0.000 0.942 88 L CB -1.290 40.881 42.059 0.188 0.000 1.283 88 L HN 0.438 nan 8.230 nan 0.000 0.442 89 Y N 2.194 122.688 120.300 0.323 0.000 2.383 89 Y HA 0.169 4.744 4.550 0.042 0.000 0.344 89 Y C 0.664 176.710 175.900 0.244 0.000 0.986 89 Y CA -0.367 57.881 58.100 0.247 0.000 1.175 89 Y CB 0.634 39.194 38.460 0.167 0.000 1.152 89 Y HN 0.466 nan 8.280 nan 0.000 0.511 90 D N 6.505 126.887 120.400 -0.030 0.000 2.352 90 D HA 0.036 4.700 4.640 0.041 0.000 0.245 90 D C 0.600 176.888 176.300 -0.019 0.000 1.224 90 D CA -0.043 53.966 54.000 0.016 0.000 0.879 90 D CB 0.839 41.615 40.800 -0.039 0.000 1.057 90 D HN 0.616 nan 8.370 nan 0.000 0.491 91 M N 2.246 121.932 119.600 0.143 0.000 2.619 91 M HA -0.035 4.469 4.480 0.041 0.000 0.251 91 M C 0.589 176.962 176.300 0.122 0.000 1.106 91 M CA 0.518 55.921 55.300 0.171 0.000 1.086 91 M CB -0.187 32.556 32.600 0.238 0.000 1.465 91 M HN 0.299 nan 8.290 nan 0.000 0.506 92 D N 0.654 121.114 120.400 0.099 0.000 2.262 92 D HA 0.014 4.679 4.640 0.041 0.000 0.212 92 D C 0.729 177.052 176.300 0.037 0.000 0.964 92 D CA 0.623 54.669 54.000 0.077 0.000 0.875 92 D CB 0.299 41.175 40.800 0.125 0.000 0.996 92 D HN 0.502 nan 8.370 nan 0.000 0.497 93 Q N 1.084 120.899 119.800 0.026 0.000 2.891 93 Q HA 0.370 4.735 4.340 0.041 0.000 0.242 93 Q C -0.664 175.325 176.000 -0.018 0.000 0.959 93 Q CA -0.366 55.447 55.803 0.018 0.000 0.707 93 Q CB 0.796 29.558 28.738 0.041 0.000 1.283 93 Q HN 0.003 nan 8.270 nan 0.000 0.480 94 L N 2.431 123.636 121.223 -0.029 0.000 2.628 94 L HA 0.003 4.368 4.340 0.041 0.000 0.274 94 L C 0.186 177.030 176.870 -0.044 0.000 1.209 94 L CA 0.369 55.156 54.840 -0.088 0.000 0.930 94 L CB -0.107 41.961 42.059 0.015 0.000 1.183 94 L HN 0.631 nan 8.230 nan 0.000 0.492 95 D N 3.135 123.472 120.400 -0.106 0.000 2.380 95 D HA 0.021 4.686 4.640 0.041 0.000 0.230 95 D C 0.952 177.316 176.300 0.107 0.000 1.154 95 D CA -0.594 53.434 54.000 0.047 0.000 0.859 95 D CB 0.919 41.766 40.800 0.077 0.000 1.045 95 D HN 0.511 nan 8.370 nan 0.000 0.495 96 D N 2.361 122.843 120.400 0.137 0.000 2.263 96 D HA -0.114 4.551 4.640 0.041 0.000 0.208 96 D C 1.788 178.224 176.300 0.226 0.000 0.971 96 D CA 0.867 54.970 54.000 0.172 0.000 0.867 96 D CB -0.538 40.347 40.800 0.143 0.000 0.929 96 D HN 0.511 nan 8.370 nan 0.000 0.492 97 G N 0.508 109.442 108.800 0.223 0.000 2.433 97 G HA2 -0.272 3.713 3.960 0.041 0.000 0.216 97 G HA3 -0.272 3.713 3.960 0.041 0.000 0.216 97 G C 1.862 176.965 174.900 0.339 0.000 1.186 97 G CA 1.134 46.383 45.100 0.248 0.000 0.779 97 G HN 0.346 nan 8.290 nan 0.000 0.543 98 S N 1.037 116.943 115.700 0.343 0.000 2.365 98 S HA -0.124 4.371 4.470 0.041 0.000 0.225 98 S C 2.795 177.529 174.600 0.225 0.000 1.039 98 S CA 1.469 59.909 58.200 0.401 0.000 1.033 98 S CB -0.489 62.986 63.200 0.458 0.000 0.887 98 S HN 0.617 nan 8.310 nan 0.000 0.447 99 A N 0.736 123.716 122.820 0.265 0.000 1.908 99 A HA -0.121 4.224 4.320 0.041 0.000 0.218 99 A C 1.899 179.562 177.584 0.130 0.000 1.181 99 A CA 1.641 53.783 52.037 0.175 0.000 0.627 99 A CB -0.935 18.197 19.000 0.219 0.000 0.818 99 A HN 0.525 nan 8.150 nan 0.000 0.445 100 F N 1.045 121.049 119.950 0.091 0.000 2.069 100 F HA -0.220 4.336 4.527 0.050 0.000 0.298 100 F C 2.271 178.133 175.800 0.104 0.000 1.113 100 F CA 2.409 60.474 58.000 0.107 0.000 1.214 100 F CB -0.286 38.793 39.000 0.133 0.000 0.978 100 F HN 0.378 nan 8.300 nan 0.000 0.474 101 E N 0.385 120.797 120.200 0.353 0.000 2.153 101 E HA -0.217 4.158 4.350 0.041 0.000 0.194 101 E C 2.322 178.940 176.600 0.029 0.000 0.988 101 E CA 1.626 58.181 56.400 0.258 0.000 0.811 101 E CB -0.292 29.731 29.700 0.537 0.000 0.746 101 E HN 0.528 nan 8.360 nan 0.000 0.466 102 I N 0.868 121.274 120.570 -0.273 0.000 2.252 102 I HA -0.168 4.027 4.170 0.041 0.000 0.245 102 I C 2.555 178.568 176.117 -0.173 0.000 1.102 102 I CA 1.223 62.281 61.300 -0.403 0.000 1.385 102 I CB -0.439 37.233 38.000 -0.545 0.000 1.064 102 I HN 0.154 nan 8.210 nan 0.000 0.414 103 G N 0.067 108.772 108.800 -0.159 0.000 2.422 103 G HA2 -0.262 3.722 3.960 0.041 0.000 0.218 103 G HA3 -0.262 3.723 3.960 0.041 0.000 0.218 103 G C 1.621 176.417 174.900 -0.174 0.000 1.140 103 G CA 0.209 45.211 45.100 -0.164 0.000 0.775 103 G HN 0.277 nan 8.290 nan 0.000 0.545 104 F N 1.017 120.772 119.950 -0.324 0.000 2.102 104 F HA 0.009 4.581 4.527 0.074 0.000 0.298 104 F C 2.845 178.529 175.800 -0.194 0.000 1.105 104 F CA 1.571 59.391 58.000 -0.301 0.000 1.239 104 F CB 0.014 38.820 39.000 -0.323 0.000 0.991 104 F HN 0.032 nan 8.300 nan 0.000 0.474 105 M N -0.673 118.992 119.600 0.108 0.000 2.175 105 M HA -0.172 4.333 4.480 0.041 0.000 0.264 105 M C 2.141 178.416 176.300 -0.040 0.000 1.063 105 M CA 1.197 56.536 55.300 0.066 0.000 1.119 105 M CB -0.376 32.308 32.600 0.141 0.000 1.377 105 M HN -0.031 nan 8.290 nan 0.000 0.415 106 R N 0.425 120.878 120.500 -0.079 0.000 2.115 106 R HA 0.011 4.376 4.340 0.041 0.000 0.230 106 R C 2.179 178.336 176.300 -0.239 0.000 1.111 106 R CA 1.478 57.510 56.100 -0.113 0.000 0.976 106 R CB -1.151 29.087 30.300 -0.102 0.000 0.870 106 R HN 0.396 nan 8.270 nan 0.000 0.445 107 A N 0.524 123.165 122.820 -0.299 0.000 2.070 107 A HA -0.072 4.272 4.320 0.041 0.000 0.220 107 A C 1.961 179.231 177.584 -0.524 0.000 1.159 107 A CA 1.110 52.899 52.037 -0.413 0.000 0.656 107 A CB -0.333 18.409 19.000 -0.430 0.000 0.800 107 A HN 0.210 nan 8.150 nan 0.000 0.453 108 M N -1.532 117.841 119.600 -0.378 0.000 2.561 108 M HA 0.096 4.600 4.480 0.041 0.000 0.238 108 M C 0.037 176.245 176.300 -0.153 0.000 1.131 108 M CA 0.207 55.349 55.300 -0.263 0.000 1.046 108 M CB -0.051 32.477 32.600 -0.120 0.000 1.532 108 M HN 0.539 nan 8.290 nan 0.000 0.497 109 H N -1.144 117.900 119.070 -0.043 0.000 3.109 109 H HA -0.116 4.408 4.556 -0.053 0.000 0.245 109 H C -0.334 175.000 175.328 0.010 0.000 1.187 109 H CA 0.674 56.711 56.048 -0.019 0.000 1.136 109 H CB -1.843 27.907 29.762 -0.020 0.000 1.243 109 H HN 0.435 nan 8.280 nan 0.000 0.328 110 K N 2.181 122.631 120.400 0.083 0.000 2.174 110 K HA 0.255 4.600 4.320 0.041 0.000 0.275 110 K C -2.037 174.634 176.600 0.118 0.000 1.015 110 K CA -1.445 54.905 56.287 0.105 0.000 0.933 110 K CB 1.005 33.564 32.500 0.098 0.000 1.025 110 K HN -0.013 nan 8.250 nan 0.000 0.463 111 P HA 0.043 nan 4.420 nan 0.000 0.271 111 P C -0.743 176.674 177.300 0.195 0.000 1.216 111 P CA -0.203 62.991 63.100 0.156 0.000 0.771 111 P CB 0.818 32.626 31.700 0.180 0.000 0.864 112 V N 5.279 125.299 119.914 0.176 0.000 2.531 112 V HA 0.360 4.505 4.120 0.041 0.000 0.301 112 V C 0.409 176.619 176.094 0.193 0.000 1.034 112 V CA -0.610 61.832 62.300 0.236 0.000 0.865 112 V CB 1.733 33.658 31.823 0.171 0.000 0.995 112 V HN 0.406 nan 8.190 nan 0.000 0.424 113 I N 5.490 126.206 120.570 0.244 0.000 2.339 113 I HA 0.386 4.581 4.170 0.041 0.000 0.290 113 I C -0.580 175.636 176.117 0.165 0.000 0.994 113 I CA -0.543 60.833 61.300 0.128 0.000 1.191 113 I CB 1.629 39.668 38.000 0.065 0.000 1.343 113 I HN 0.404 nan 8.210 nan 0.000 0.458 114 L N 8.349 129.607 121.223 0.058 0.000 2.289 114 L HA 0.469 4.833 4.340 0.041 0.000 0.285 114 L C -0.470 176.402 176.870 0.003 0.000 1.049 114 L CA -0.164 54.696 54.840 0.034 0.000 0.804 114 L CB 1.410 43.397 42.059 -0.120 0.000 1.195 114 L HN 0.326 nan 8.230 nan 0.000 0.428 115 V N 6.919 126.863 119.914 0.051 0.000 2.276 115 V HA 0.359 4.503 4.120 0.041 0.000 0.268 115 V C -2.234 173.777 176.094 -0.137 0.000 1.032 115 V CA -1.255 60.990 62.300 -0.091 0.000 0.810 115 V CB 0.768 32.573 31.823 -0.030 0.000 1.060 115 V HN 0.674 nan 8.190 nan 0.000 0.446 116 P HA 0.381 nan 4.420 nan 0.000 0.276 116 P C -1.083 176.061 177.300 -0.260 0.000 1.230 116 P CA -0.035 63.053 63.100 -0.020 0.000 0.776 116 P CB 0.905 32.630 31.700 0.041 0.000 0.888 117 F N 0.592 120.582 119.950 0.067 0.000 2.529 117 F HA 0.482 5.033 4.527 0.040 0.000 0.320 117 F C 0.718 176.556 175.800 0.063 0.000 1.118 117 F CA -0.341 57.670 58.000 0.018 0.000 0.915 117 F CB 2.531 41.502 39.000 -0.047 0.000 1.161 117 F HN 0.150 nan 8.300 nan 0.000 0.445 118 T N 1.011 115.710 114.554 0.241 0.000 2.912 118 T HA 0.524 4.899 4.350 0.041 0.000 0.299 118 T C 0.192 174.989 174.700 0.161 0.000 1.052 118 T CA 0.088 62.311 62.100 0.205 0.000 0.996 118 T CB 1.635 70.616 68.868 0.189 0.000 1.070 118 T HN 0.815 nan 8.240 nan 0.000 0.465 119 E N 2.084 122.379 120.200 0.158 0.000 2.479 119 E HA 0.156 4.530 4.350 0.041 0.000 0.193 119 E C -0.039 176.401 176.600 -0.267 0.000 1.049 119 E CA 0.438 56.820 56.400 -0.029 0.000 0.870 119 E CB -0.227 29.435 29.700 -0.064 0.000 0.944 119 E HN 0.837 nan 8.360 nan 0.000 0.492 120 H N -0.549 118.554 119.070 0.054 0.000 2.336 120 H HA 0.297 4.878 4.556 0.041 0.000 0.230 120 H C -2.126 173.227 175.328 0.041 0.000 1.426 120 H CA -2.101 53.972 56.048 0.043 0.000 1.359 120 H CB 1.335 31.121 29.762 0.040 0.000 1.555 120 H HN 0.127 nan 8.280 nan 0.000 0.512 121 P HA -0.188 nan 4.420 nan 0.000 0.226 121 P C 1.547 178.878 177.300 0.052 0.000 1.146 121 P CA 0.982 64.118 63.100 0.060 0.000 0.773 121 P CB 0.475 32.193 31.700 0.031 0.000 0.772 122 E N -0.060 120.181 120.200 0.069 0.000 2.385 122 E HA -0.032 4.343 4.350 0.041 0.000 0.194 122 E C 0.328 176.964 176.600 0.061 0.000 1.013 122 E CA 0.615 57.048 56.400 0.054 0.000 0.866 122 E CB -0.237 29.496 29.700 0.054 0.000 0.832 122 E HN 0.203 nan 8.360 nan 0.000 0.500 123 K N 1.561 122.015 120.400 0.091 0.000 2.138 123 K HA 0.078 4.423 4.320 0.041 0.000 0.251 123 K C 0.354 176.986 176.600 0.052 0.000 1.015 123 K CA -0.368 55.961 56.287 0.070 0.000 0.917 123 K CB 0.811 33.355 32.500 0.075 0.000 1.021 123 K HN 0.107 nan 8.250 nan 0.000 0.485 124 E N 1.986 122.212 120.200 0.043 0.000 2.481 124 E HA -0.110 4.264 4.350 0.041 0.000 0.263 124 E C -0.928 175.709 176.600 0.061 0.000 0.992 124 E CA 0.372 56.797 56.400 0.040 0.000 0.938 124 E CB 0.545 30.272 29.700 0.045 0.000 0.933 124 E HN 0.223 nan 8.360 nan 0.000 0.453 125 K N 4.349 124.762 120.400 0.021 0.000 2.263 125 K HA 0.263 4.608 4.320 0.041 0.000 0.282 125 K C -0.533 176.164 176.600 0.162 0.000 1.089 125 K CA -0.188 56.102 56.287 0.004 0.000 0.907 125 K CB 1.012 33.317 32.500 -0.325 0.000 1.148 125 K HN 0.344 nan 8.250 nan 0.000 0.470 126 K N 2.593 123.200 120.400 0.345 0.000 2.477 126 K HA 0.527 4.872 4.320 0.041 0.000 0.255 126 K C -1.083 175.740 176.600 0.370 0.000 0.952 126 K CA -0.825 55.688 56.287 0.376 0.000 0.826 126 K CB 2.441 35.167 32.500 0.376 0.000 1.331 126 K HN 0.368 nan 8.250 nan 0.000 0.437 127 M N 1.712 121.390 119.600 0.129 0.000 2.421 127 M HA 0.247 4.752 4.480 0.041 0.000 0.287 127 M C -1.620 174.317 176.300 -0.606 0.000 1.183 127 M CA -0.737 54.477 55.300 -0.143 0.000 0.916 127 M CB 2.343 34.769 32.600 -0.290 0.000 1.701 127 M HN 0.671 nan 8.290 nan 0.000 0.470 128 N N 1.964 120.279 118.700 -0.642 0.000 2.483 128 N HA 0.087 4.852 4.740 0.041 0.000 0.264 128 N C 0.805 176.064 175.510 -0.419 0.000 1.197 128 N CA -0.237 52.347 53.050 -0.777 0.000 0.927 128 N CB 0.919 39.262 38.487 -0.240 0.000 1.065 128 N HN 0.694 nan 8.380 nan 0.000 0.461 129 L N 4.620 125.629 121.223 -0.357 0.000 2.051 129 L HA -0.238 4.127 4.340 0.041 0.000 0.214 129 L C 1.674 178.451 176.870 -0.154 0.000 1.076 129 L CA 1.796 56.516 54.840 -0.201 0.000 0.758 129 L CB -0.369 41.612 42.059 -0.131 0.000 0.890 129 L HN 0.759 nan 8.230 nan 0.000 0.433 130 M N -0.897 118.623 119.600 -0.133 0.000 2.149 130 M HA -0.188 4.316 4.480 0.041 0.000 0.261 130 M C 2.234 178.453 176.300 -0.136 0.000 1.064 130 M CA 1.466 56.702 55.300 -0.107 0.000 1.102 130 M CB -1.235 31.320 32.600 -0.074 0.000 1.369 130 M HN 0.273 nan 8.290 nan 0.000 0.408 131 I N 0.022 120.489 120.570 -0.173 0.000 2.277 131 I HA -0.086 4.108 4.170 0.041 0.000 0.243 131 I C 2.595 178.570 176.117 -0.237 0.000 1.094 131 I CA 1.248 62.407 61.300 -0.234 0.000 1.393 131 I CB -1.769 36.050 38.000 -0.300 0.000 1.078 131 I HN 0.161 nan 8.210 nan 0.000 0.417 132 A N -0.022 122.658 122.820 -0.233 0.000 1.978 132 A HA -0.250 4.094 4.320 0.041 0.000 0.220 132 A C 2.267 179.768 177.584 -0.139 0.000 1.170 132 A CA 1.833 53.745 52.037 -0.207 0.000 0.636 132 A CB -0.466 18.419 19.000 -0.192 0.000 0.810 132 A HN 0.408 nan 8.150 nan 0.000 0.448 133 Q N -1.112 118.616 119.800 -0.120 0.000 2.259 133 Q HA 0.158 4.523 4.340 0.041 0.000 0.201 133 Q C 2.020 177.973 176.000 -0.078 0.000 0.938 133 Q CA 1.290 57.043 55.803 -0.083 0.000 0.872 133 Q CB -0.588 28.107 28.738 -0.070 0.000 0.971 133 Q HN 0.501 nan 8.270 nan 0.000 0.494 134 G N -0.328 108.413 108.800 -0.099 0.000 2.408 134 G HA2 -0.092 3.892 3.960 0.041 0.000 0.217 134 G HA3 -0.092 3.892 3.960 0.041 0.000 0.217 134 G C 0.360 175.211 174.900 -0.082 0.000 1.150 134 G CA 0.374 45.419 45.100 -0.092 0.000 0.776 134 G HN 0.207 nan 8.290 nan 0.000 0.542 135 V N 1.334 121.183 119.914 -0.107 0.000 2.740 135 V HA 0.188 4.333 4.120 0.041 0.000 0.303 135 V C 1.857 177.928 176.094 -0.038 0.000 1.054 135 V CA 1.169 63.418 62.300 -0.084 0.000 1.106 135 V CB 1.503 33.244 31.823 -0.136 0.000 0.957 135 V HN 0.507 nan 8.190 nan 0.000 0.486 136 T N -0.264 114.292 114.554 0.004 0.000 3.023 136 T HA 0.144 4.519 4.350 0.041 0.000 0.249 136 T C 0.568 175.288 174.700 0.032 0.000 1.050 136 T CA 0.226 62.342 62.100 0.027 0.000 1.088 136 T CB 0.343 69.248 68.868 0.061 0.000 0.946 136 T HN 0.598 nan 8.240 nan 0.000 0.480 137 T N 1.576 116.143 114.554 0.022 0.000 3.032 137 T HA 0.606 4.980 4.350 0.041 0.000 0.312 137 T C -1.464 173.213 174.700 -0.039 0.000 1.078 137 T CA -0.618 61.484 62.100 0.003 0.000 1.028 137 T CB 2.216 71.091 68.868 0.010 0.000 1.091 137 T HN 0.401 nan 8.240 nan 0.000 0.457 138 I N 3.674 124.219 120.570 -0.042 0.000 2.493 138 I HA 0.688 4.882 4.170 0.041 0.000 0.298 138 I C -1.354 174.729 176.117 -0.056 0.000 0.998 138 I CA -1.247 60.021 61.300 -0.054 0.000 1.137 138 I CB 0.821 38.796 38.000 -0.042 0.000 1.310 138 I HN 0.657 nan 8.210 nan 0.000 0.445 139 I N 6.304 126.831 120.570 -0.072 0.000 2.560 139 I HA 0.161 4.356 4.170 0.041 0.000 0.278 139 I C -0.964 175.090 176.117 -0.104 0.000 1.089 139 I CA -0.568 60.690 61.300 -0.070 0.000 1.086 139 I CB 1.486 39.435 38.000 -0.085 0.000 1.202 139 I HN 0.556 nan 8.210 nan 0.000 0.471 140 D N 4.486 124.834 120.400 -0.087 0.000 2.570 140 D HA 0.009 4.674 4.640 0.041 0.000 0.243 140 D C 1.490 177.603 176.300 -0.312 0.000 1.171 140 D CA 0.934 54.842 54.000 -0.152 0.000 0.879 140 D CB 1.228 41.988 40.800 -0.066 0.000 1.143 140 D HN 0.684 nan 8.370 nan 0.000 0.511 141 G N 4.005 112.371 108.800 -0.724 0.000 2.422 141 G HA2 -0.296 3.689 3.960 0.041 0.000 0.218 141 G HA3 -0.296 3.689 3.960 0.041 0.000 0.218 141 G C 1.449 175.919 174.900 -0.717 0.000 1.146 141 G CA 0.172 44.402 45.100 -1.449 0.000 0.769 141 G HN 0.502 nan 8.290 nan 0.000 0.547 142 N N -0.081 118.365 118.700 -0.424 0.000 2.309 142 N HA -0.040 4.724 4.740 0.041 0.000 0.182 142 N C 1.882 177.393 175.510 0.002 0.000 1.018 142 N CA 1.380 54.389 53.050 -0.068 0.000 0.876 142 N CB 0.063 38.541 38.487 -0.016 0.000 0.972 142 N HN 0.260 nan 8.380 nan 0.000 0.434 143 T N 0.020 114.557 114.554 -0.028 0.000 3.019 143 T HA 0.146 4.521 4.350 0.041 0.000 0.247 143 T C 0.638 175.366 174.700 0.047 0.000 0.992 143 T CA 0.179 62.289 62.100 0.018 0.000 1.036 143 T CB 0.600 69.469 68.868 0.001 0.000 1.063 143 T HN 0.200 nan 8.240 nan 0.000 0.476 144 E N 0.540 120.764 120.200 0.041 0.000 2.685 144 E HA 0.253 4.628 4.350 0.041 0.000 0.208 144 E C 0.510 177.208 176.600 0.163 0.000 0.996 144 E CA -0.319 56.127 56.400 0.076 0.000 1.054 144 E CB 0.161 29.885 29.700 0.040 0.000 1.075 144 E HN 0.141 nan 8.360 nan 0.000 0.460 145 F N 2.772 122.718 119.950 -0.007 0.000 2.184 145 F HA -0.300 4.251 4.527 0.040 0.000 0.301 145 F C 2.304 178.140 175.800 0.060 0.000 1.076 145 F CA 2.156 60.181 58.000 0.041 0.000 1.295 145 F CB -0.617 38.461 39.000 0.130 0.000 1.026 145 F HN 0.278 nan 8.300 nan 0.000 0.494 146 E N 0.412 120.698 120.200 0.143 0.000 2.204 146 E HA -0.228 4.147 4.350 0.041 0.000 0.195 146 E C 2.058 178.687 176.600 0.048 0.000 0.990 146 E CA 1.461 57.868 56.400 0.012 0.000 0.821 146 E CB -0.944 28.767 29.700 0.018 0.000 0.750 146 E HN 0.571 nan 8.360 nan 0.000 0.477 147 K N -0.225 120.231 120.400 0.092 0.000 2.211 147 K HA -0.009 4.336 4.320 0.041 0.000 0.204 147 K C 2.161 178.835 176.600 0.124 0.000 1.047 147 K CA 1.098 57.441 56.287 0.094 0.000 0.935 147 K CB -0.329 32.220 32.500 0.082 0.000 0.728 147 K HN 0.358 nan 8.250 nan 0.000 0.452 148 L N 0.333 121.646 121.223 0.151 0.000 2.263 148 L HA -0.205 4.160 4.340 0.041 0.000 0.216 148 L C 2.302 179.317 176.870 0.241 0.000 1.111 148 L CA 0.828 55.806 54.840 0.230 0.000 0.773 148 L CB -0.461 41.741 42.059 0.239 0.000 0.906 148 L HN 0.228 nan 8.230 nan 0.000 0.439 149 A N -1.137 121.760 122.820 0.129 0.000 2.132 149 A HA -0.076 4.268 4.320 0.041 0.000 0.213 149 A C 1.627 179.279 177.584 0.113 0.000 1.154 149 A CA 0.912 53.011 52.037 0.105 0.000 0.753 149 A CB -0.029 18.991 19.000 0.034 0.000 0.826 149 A HN 0.353 nan 8.150 nan 0.000 0.469 150 D N -2.387 118.079 120.400 0.110 0.000 2.423 150 D HA 0.069 4.734 4.640 0.041 0.000 0.212 150 D C -0.086 176.248 176.300 0.056 0.000 1.060 150 D CA -0.143 53.901 54.000 0.074 0.000 0.872 150 D CB -0.172 40.659 40.800 0.052 0.000 1.012 150 D HN 0.410 nan 8.370 nan 0.000 0.503 151 Y N 3.014 123.255 120.300 -0.098 0.000 2.805 151 Y HA -0.055 4.518 4.550 0.039 0.000 0.331 151 Y C 0.602 176.281 175.900 -0.368 0.000 1.241 151 Y CA -0.327 57.596 58.100 -0.296 0.000 1.546 151 Y CB 0.147 38.291 38.460 -0.525 0.000 1.248 151 Y HN -0.240 nan 8.280 nan 0.000 0.559 152 N N 6.139 124.404 118.700 -0.725 0.000 2.466 152 N HA -0.034 4.730 4.740 0.041 0.000 0.263 152 N C -0.228 174.934 175.510 -0.580 0.000 1.178 152 N CA 0.259 53.019 53.050 -0.483 0.000 0.983 152 N CB -0.523 37.754 38.487 -0.352 0.000 1.331 152 N HN 0.597 nan 8.380 nan 0.000 0.500 153 F N 1.246 121.144 119.950 -0.088 0.000 2.771 153 F HA 0.096 4.646 4.527 0.038 0.000 0.299 153 F C 1.691 177.501 175.800 0.017 0.000 1.177 153 F CA 0.128 58.155 58.000 0.045 0.000 1.450 153 F CB -0.013 39.075 39.000 0.146 0.000 1.114 153 F HN 0.480 nan 8.300 nan 0.000 0.587 154 N N 0.233 118.980 118.700 0.080 0.000 2.416 154 N HA -0.067 4.698 4.740 0.041 0.000 0.177 154 N C 1.105 176.629 175.510 0.023 0.000 1.036 154 N CA 0.991 54.077 53.050 0.060 0.000 0.901 154 N CB 0.060 38.561 38.487 0.024 0.000 0.976 154 N HN 0.490 nan 8.380 nan 0.000 0.444 155 E N -1.032 119.144 120.200 -0.040 0.000 2.568 155 E HA 0.169 4.543 4.350 0.041 0.000 0.220 155 E C -0.178 176.396 176.600 -0.044 0.000 0.869 155 E CA -0.047 56.327 56.400 -0.042 0.000 1.268 155 E CB 0.385 30.040 29.700 -0.074 0.000 1.252 155 E HN 0.039 nan 8.360 nan 0.000 0.606 156 C N 3.689 122.916 119.300 -0.123 0.000 3.112 156 C HA -0.093 4.392 4.460 0.041 0.000 0.265 156 C C -1.921 173.102 174.990 0.056 0.000 1.283 156 C CA -0.518 58.505 59.018 0.009 0.000 2.378 156 C CB -2.341 25.555 27.740 0.260 0.000 1.500 156 C HN 0.375 nan 8.230 nan 0.000 0.483 157 P HA 0.257 nan 4.420 nan 0.000 0.265 157 P C 0.366 177.744 177.300 0.129 0.000 1.193 157 P CA 0.737 63.839 63.100 0.004 0.000 0.765 157 P CB 0.723 32.384 31.700 -0.066 0.000 0.823 158 S N 1.902 117.654 115.700 0.086 0.000 2.603 158 S HA 0.309 4.803 4.470 0.041 0.000 0.268 158 S C 0.108 174.750 174.600 0.069 0.000 1.317 158 S CA -0.544 57.707 58.200 0.085 0.000 1.012 158 S CB 0.337 63.570 63.200 0.055 0.000 0.926 158 S HN 0.568 nan 8.310 nan 0.000 0.539 159 N N 1.101 119.833 118.700 0.054 0.000 2.732 159 N HA 0.384 5.149 4.740 0.041 0.000 0.247 159 N C -3.306 172.216 175.510 0.020 0.000 1.305 159 N CA -1.272 51.800 53.050 0.038 0.000 0.762 159 N CB 1.129 39.641 38.487 0.042 0.000 1.361 159 N HN 0.295 nan 8.380 nan 0.000 0.545 160 P HA -0.068 nan 4.420 nan 0.000 0.263 160 P C -0.286 177.018 177.300 0.007 0.000 1.175 160 P CA -0.069 63.034 63.100 0.005 0.000 0.761 160 P CB 0.594 32.298 31.700 0.007 0.000 0.794 161 V N 5.595 125.501 119.914 -0.013 0.000 2.673 161 V HA 0.084 4.229 4.120 0.041 0.000 0.303 161 V C 0.969 177.095 176.094 0.055 0.000 1.046 161 V CA 0.893 63.194 62.300 0.000 0.000 1.126 161 V CB -0.304 31.465 31.823 -0.090 0.000 0.934 161 V HN 0.565 nan 8.190 nan 0.000 0.487 162 R N 1.931 122.509 120.500 0.131 0.000 2.734 162 R HA 0.588 4.953 4.340 0.041 0.000 0.271 162 R C 0.676 177.066 176.300 0.150 0.000 1.021 162 R CA -0.225 55.945 56.100 0.116 0.000 0.893 162 R CB 1.876 32.211 30.300 0.058 0.000 1.244 162 R HN 0.881 nan 8.270 nan 0.000 0.464 163 G N 0.135 108.976 108.800 0.069 0.000 2.159 163 G HA2 -0.293 3.691 3.960 0.041 0.000 0.256 163 G HA3 -0.293 3.691 3.960 0.041 0.000 0.256 163 G C -0.759 174.057 174.900 -0.141 0.000 0.977 163 G CA 0.232 45.309 45.100 -0.037 0.000 0.652 163 G HN 0.390 nan 8.290 nan 0.000 0.531 164 Y N 0.562 120.861 120.300 -0.002 0.000 2.377 164 Y HA 0.567 5.143 4.550 0.043 0.000 0.339 164 Y C 1.160 177.064 175.900 0.007 0.000 1.011 164 Y CA -0.098 58.005 58.100 0.005 0.000 1.093 164 Y CB 1.834 40.288 38.460 -0.009 0.000 1.201 164 Y HN 0.283 nan 8.280 nan 0.000 0.455 165 G N 3.222 112.123 108.800 0.168 0.000 2.544 165 G HA2 0.435 4.420 3.960 0.041 0.000 0.242 165 G HA3 0.435 4.420 3.960 0.041 0.000 0.242 165 G C -0.713 174.263 174.900 0.127 0.000 1.247 165 G CA -0.382 44.796 45.100 0.129 0.000 0.840 165 G HN 0.582 nan 8.290 nan 0.000 0.578 166 I N 1.600 122.213 120.570 0.072 0.000 2.436 166 I HA 0.323 4.518 4.170 0.041 0.000 0.289 166 I C -0.534 175.596 176.117 0.022 0.000 1.010 166 I CA -0.853 60.431 61.300 -0.027 0.000 1.098 166 I CB 1.751 39.722 38.000 -0.049 0.000 1.266 166 I HN 0.669 nan 8.210 nan 0.000 0.434 167 Y N 0.000 120.322 120.300 0.036 0.000 2.660 167 Y HA 0.000 4.575 4.550 0.042 0.000 0.201 167 Y CA 0.000 58.118 58.100 0.029 0.000 1.940 167 Y CB 0.000 38.480 38.460 0.034 0.000 1.050 167 Y HN 0.000 nan 8.280 nan 0.000 0.758