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 3arn_1_A DATA FIRST_RESID 24 DATA SEQUENCE MQLRFARLSE HATAPTRGSA RAAGYDLYSA YDYTIPPMEK AVVKTDIQIA DATA SEQUENCE LPSGCYGRVA PRSGLAAKHF IDVGAGVIDE DYRGNVGVVL FNFGKEKFEV DATA SEQUENCE KKGDRIAQLI CERIFYPEIE EVQAL 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 24 M HA 0.000 nan 4.480 nan 0.000 0.227 24 M C 0.000 176.320 176.300 0.033 0.000 1.140 24 M CA 0.000 55.317 55.300 0.029 0.000 0.988 24 M CB 0.000 32.616 32.600 0.027 0.000 1.302 25 Q N 0.866 120.683 119.800 0.028 0.000 2.169 25 Q HA 0.808 5.148 4.340 0.000 0.000 0.234 25 Q C -1.183 174.830 176.000 0.021 0.000 0.980 25 Q CA -1.036 54.785 55.803 0.030 0.000 0.941 25 Q CB 1.759 30.512 28.738 0.026 0.000 1.199 25 Q HN 0.587 nan 8.270 nan 0.000 0.496 26 L N 0.975 122.200 121.223 0.004 0.000 2.257 26 L HA 0.410 4.750 4.340 0.000 0.000 0.290 26 L C -0.881 175.997 176.870 0.013 0.000 1.044 26 L CA 0.005 54.834 54.840 -0.018 0.000 0.810 26 L CB 0.793 42.781 42.059 -0.118 0.000 1.193 26 L HN 0.564 nan 8.230 nan 0.000 0.425 27 R N 4.867 125.389 120.500 0.037 0.000 2.598 27 R HA 0.723 5.063 4.340 0.000 0.000 0.279 27 R C -1.122 175.257 176.300 0.132 0.000 0.984 27 R CA -0.513 55.613 56.100 0.044 0.000 0.999 27 R CB 1.617 31.908 30.300 -0.014 0.000 1.114 27 R HN 0.689 nan 8.270 nan 0.000 0.493 28 F N -0.961 118.953 119.950 -0.061 0.000 2.643 28 F HA 0.867 5.394 4.527 -0.000 0.000 0.314 28 F C -1.556 174.224 175.800 -0.035 0.000 1.096 28 F CA -1.184 56.789 58.000 -0.045 0.000 0.953 28 F CB 1.616 40.586 39.000 -0.050 0.000 1.345 28 F HN 0.546 nan 8.300 nan 0.000 0.468 29 A N 2.028 124.795 122.820 -0.088 0.000 2.435 29 A HA 0.783 5.104 4.320 0.000 0.000 0.304 29 A C -1.082 176.536 177.584 0.058 0.000 1.064 29 A CA -1.204 50.712 52.037 -0.200 0.000 0.727 29 A CB 1.516 20.440 19.000 -0.126 0.000 1.284 29 A HN 0.871 nan 8.150 nan 0.000 0.415 30 R N 1.143 121.660 120.500 0.028 0.000 2.340 30 R HA 0.374 4.714 4.340 0.000 0.000 0.300 30 R C 0.067 176.400 176.300 0.055 0.000 1.069 30 R CA -0.280 55.886 56.100 0.111 0.000 0.984 30 R CB 0.679 31.028 30.300 0.081 0.000 1.003 30 R HN 0.695 nan 8.270 nan 0.000 0.459 31 L N 1.028 122.298 121.223 0.079 0.000 2.554 31 L HA 0.093 4.433 4.340 0.000 0.000 0.225 31 L C 0.557 177.462 176.870 0.060 0.000 1.104 31 L CA 0.238 55.115 54.840 0.062 0.000 0.866 31 L CB 0.180 42.292 42.059 0.088 0.000 1.047 31 L HN 0.686 nan 8.230 nan 0.000 0.468 32 S N -2.687 113.047 115.700 0.057 0.000 2.625 32 S HA 0.286 4.756 4.470 0.000 0.000 0.271 32 S C 0.246 174.814 174.600 -0.053 0.000 1.161 32 S CA -0.796 57.409 58.200 0.008 0.000 0.820 32 S CB 1.429 64.668 63.200 0.066 0.000 1.137 32 S HN -0.046 nan 8.310 nan 0.000 0.470 33 E N 0.314 120.413 120.200 -0.168 0.000 2.482 33 E HA -0.022 4.328 4.350 0.000 0.000 0.196 33 E C 0.838 177.319 176.600 -0.199 0.000 1.047 33 E CA 0.531 56.825 56.400 -0.176 0.000 0.869 33 E CB -0.328 29.252 29.700 -0.200 0.000 0.836 33 E HN 0.621 nan 8.360 nan 0.000 0.520 34 H N 0.379 119.399 119.070 -0.084 0.000 2.547 34 H HA 0.167 4.723 4.556 0.000 0.000 0.272 34 H C 0.881 176.118 175.328 -0.151 0.000 0.989 34 H CA 0.497 56.439 56.048 -0.177 0.000 1.214 34 H CB -0.034 29.489 29.762 -0.398 0.000 1.389 34 H HN 0.034 nan 8.280 nan 0.000 0.577 35 A N 0.997 123.832 122.820 0.024 0.000 2.366 35 A HA 0.353 4.673 4.320 0.000 0.000 0.249 35 A C 0.262 177.835 177.584 -0.018 0.000 1.084 35 A CA 0.044 52.101 52.037 0.033 0.000 0.794 35 A CB 0.347 19.403 19.000 0.093 0.000 1.034 35 A HN 0.197 nan 8.150 nan 0.000 0.491 36 T N 1.232 115.744 114.554 -0.071 0.000 2.824 36 T HA 0.580 4.930 4.350 0.000 0.000 0.282 36 T C 0.221 174.771 174.700 -0.250 0.000 0.993 36 T CA 0.330 62.277 62.100 -0.256 0.000 0.967 36 T CB 1.440 69.927 68.868 -0.634 0.000 0.960 36 T HN 1.162 nan 8.240 nan 0.000 0.441 37 A N 4.965 127.681 122.820 -0.174 0.000 2.540 37 A HA 0.440 4.760 4.320 0.000 0.000 0.239 37 A C -2.266 175.147 177.584 -0.285 0.000 1.061 37 A CA -0.717 51.170 52.037 -0.250 0.000 0.758 37 A CB -0.514 18.552 19.000 0.111 0.000 0.991 37 A HN 0.483 nan 8.150 nan 0.000 0.502 38 P HA 0.293 nan 4.420 nan 0.000 0.269 38 P C -0.043 177.379 177.300 0.203 0.000 1.215 38 P CA 0.239 63.348 63.100 0.015 0.000 0.780 38 P CB 0.844 32.434 31.700 -0.184 0.000 0.898 39 T N -0.685 114.112 114.554 0.405 0.000 2.906 39 T HA 0.678 5.028 4.350 0.000 0.000 0.295 39 T C -0.872 173.931 174.700 0.171 0.000 1.061 39 T CA -1.060 61.238 62.100 0.330 0.000 1.000 39 T CB 1.833 70.855 68.868 0.258 0.000 1.103 39 T HN 0.345 nan 8.240 nan 0.000 0.486 40 R N 0.356 120.831 120.500 -0.042 0.000 2.539 40 R HA 0.505 4.845 4.340 0.000 0.000 0.295 40 R C 1.182 177.399 176.300 -0.138 0.000 1.138 40 R CA -0.385 55.529 56.100 -0.309 0.000 0.936 40 R CB 0.768 30.548 30.300 -0.867 0.000 1.182 40 R HN 0.966 nan 8.270 nan 0.000 0.459 41 G N 1.519 110.269 108.800 -0.083 0.000 2.453 41 G HA2 -0.211 3.749 3.960 0.000 0.000 0.215 41 G HA3 -0.211 3.749 3.960 0.000 0.000 0.215 41 G C 0.441 175.307 174.900 -0.057 0.000 1.201 41 G CA 0.762 45.836 45.100 -0.043 0.000 0.784 41 G HN 0.512 nan 8.290 nan 0.000 0.545 42 S N -0.127 115.525 115.700 -0.080 0.000 2.554 42 S HA 0.554 5.024 4.470 0.000 0.000 0.278 42 S C 1.461 176.008 174.600 -0.088 0.000 1.242 42 S CA 0.307 58.465 58.200 -0.069 0.000 1.051 42 S CB 1.610 64.772 63.200 -0.063 0.000 0.986 42 S HN 0.597 nan 8.310 nan 0.000 0.502 43 A N 4.514 127.299 122.820 -0.059 0.000 2.070 43 A HA 0.039 4.360 4.320 0.000 0.000 0.220 43 A C 1.785 179.332 177.584 -0.062 0.000 1.159 43 A CA 0.912 52.917 52.037 -0.053 0.000 0.656 43 A CB -0.246 18.739 19.000 -0.024 0.000 0.800 43 A HN 0.717 nan 8.150 nan 0.000 0.453 44 R N -0.624 119.839 120.500 -0.062 0.000 2.509 44 R HA 0.414 4.754 4.340 0.000 0.000 0.300 44 R C 0.384 176.640 176.300 -0.074 0.000 0.985 44 R CA 0.234 56.300 56.100 -0.057 0.000 1.092 44 R CB -1.078 29.199 30.300 -0.040 0.000 1.237 44 R HN 0.395 nan 8.270 nan 0.000 0.546 45 A N 0.358 123.116 122.820 -0.104 0.000 2.445 45 A HA 0.473 4.793 4.320 0.000 0.000 0.242 45 A C 1.382 178.892 177.584 -0.123 0.000 1.075 45 A CA 0.480 52.447 52.037 -0.116 0.000 0.777 45 A CB 0.482 19.393 19.000 -0.149 0.000 1.013 45 A HN 0.303 nan 8.150 nan 0.000 0.493 46 A N 1.942 124.703 122.820 -0.097 0.000 1.969 46 A HA 0.399 4.719 4.320 0.000 0.000 0.218 46 A C 1.226 178.757 177.584 -0.088 0.000 1.169 46 A CA 1.621 53.609 52.037 -0.082 0.000 0.635 46 A CB -0.487 18.473 19.000 -0.066 0.000 0.810 46 A HN 1.671 nan 8.150 nan 0.000 0.445 47 G N -2.979 105.753 108.800 -0.115 0.000 2.642 47 G HA2 0.520 4.480 3.960 0.000 0.000 0.293 47 G HA3 0.520 4.480 3.960 0.000 0.000 0.293 47 G C -1.386 173.412 174.900 -0.169 0.000 1.341 47 G CA -0.611 44.439 45.100 -0.082 0.000 0.916 47 G HN 0.062 nan 8.290 nan 0.000 0.474 48 Y N 0.821 121.092 120.300 -0.049 0.000 2.308 48 Y HA 0.235 4.785 4.550 0.000 0.000 0.329 48 Y C 0.515 176.374 175.900 -0.069 0.000 1.111 48 Y CA -0.275 57.797 58.100 -0.046 0.000 1.179 48 Y CB 1.252 39.684 38.460 -0.047 0.000 1.201 48 Y HN 0.334 nan 8.280 nan 0.000 0.483 49 D N 4.350 124.774 120.400 0.039 0.000 2.390 49 D HA 0.150 4.790 4.640 0.000 0.000 0.249 49 D C -0.474 175.766 176.300 -0.100 0.000 1.144 49 D CA 0.203 54.141 54.000 -0.104 0.000 0.880 49 D CB 1.140 41.783 40.800 -0.261 0.000 1.182 49 D HN 0.383 nan 8.370 nan 0.000 0.451 50 L N 2.292 123.434 121.223 -0.135 0.000 2.307 50 L HA 0.309 4.649 4.340 0.000 0.000 0.282 50 L C -0.456 176.322 176.870 -0.153 0.000 1.051 50 L CA -0.833 53.973 54.840 -0.057 0.000 0.804 50 L CB 0.611 42.660 42.059 -0.018 0.000 1.197 50 L HN 0.279 nan 8.230 nan 0.000 0.431 51 Y N 1.092 121.392 120.300 0.000 0.000 2.360 51 Y HA 0.223 4.773 4.550 -0.000 0.000 0.337 51 Y C 0.730 176.654 175.900 0.040 0.000 1.039 51 Y CA -0.268 57.843 58.100 0.017 0.000 1.109 51 Y CB 2.041 40.501 38.460 0.000 0.000 1.201 51 Y HN 0.512 nan 8.280 nan 0.000 0.458 52 S N 1.664 117.482 115.700 0.196 0.000 2.560 52 S HA 0.264 4.734 4.470 0.000 0.000 0.284 52 S C 0.917 175.602 174.600 0.141 0.000 1.327 52 S CA 0.068 58.394 58.200 0.210 0.000 1.055 52 S CB 0.511 63.860 63.200 0.249 0.000 0.868 52 S HN 0.860 nan 8.310 nan 0.000 0.506 53 A N 4.302 127.176 122.820 0.089 0.000 2.275 53 A HA 0.388 4.708 4.320 0.000 0.000 0.212 53 A C -0.308 176.812 177.584 -0.773 0.000 1.201 53 A CA 0.247 52.118 52.037 -0.275 0.000 0.843 53 A CB -0.043 18.772 19.000 -0.308 0.000 0.873 53 A HN 0.800 nan 8.150 nan 0.000 0.492 54 Y N -0.977 119.333 120.300 0.017 0.000 2.644 54 Y HA 0.397 4.948 4.550 0.001 0.000 0.338 54 Y C -0.812 174.933 175.900 -0.259 0.000 1.119 54 Y CA -1.651 56.308 58.100 -0.235 0.000 1.060 54 Y CB 1.026 39.221 38.460 -0.442 0.000 1.294 54 Y HN 0.021 nan 8.280 nan 0.000 0.472 55 D N 0.853 121.141 120.400 -0.186 0.000 2.302 55 D HA 0.267 4.907 4.640 0.000 0.000 0.248 55 D C -1.230 174.836 176.300 -0.390 0.000 1.094 55 D CA 0.394 54.290 54.000 -0.173 0.000 0.897 55 D CB 0.997 41.717 40.800 -0.133 0.000 1.200 55 D HN 0.385 nan 8.370 nan 0.000 0.429 56 Y N -0.446 119.862 120.300 0.013 0.000 2.504 56 Y HA 0.278 4.828 4.550 0.000 0.000 0.344 56 Y C 0.144 176.034 175.900 -0.016 0.000 1.023 56 Y CA -0.812 57.296 58.100 0.012 0.000 1.020 56 Y CB 2.309 40.794 38.460 0.042 0.000 1.282 56 Y HN 0.034 nan 8.280 nan 0.000 0.454 57 T N 4.522 119.163 114.554 0.144 0.000 2.792 57 T HA 0.585 4.935 4.350 0.000 0.000 0.280 57 T C -0.526 174.240 174.700 0.110 0.000 0.990 57 T CA -0.509 61.636 62.100 0.075 0.000 0.960 57 T CB 0.345 69.230 68.868 0.028 0.000 0.939 57 T HN 0.357 nan 8.240 nan 0.000 0.439 58 I N 5.484 126.128 120.570 0.124 0.000 2.359 58 I HA 0.307 4.477 4.170 0.000 0.000 0.284 58 I C -2.361 173.812 176.117 0.093 0.000 1.018 58 I CA -2.578 58.793 61.300 0.119 0.000 1.173 58 I CB 1.540 39.635 38.000 0.159 0.000 1.326 58 I HN 0.266 nan 8.210 nan 0.000 0.462 59 P HA 0.122 nan 4.420 nan 0.000 0.271 59 P C -2.480 174.835 177.300 0.026 0.000 1.233 59 P CA -1.040 62.084 63.100 0.039 0.000 0.789 59 P CB -0.249 31.465 31.700 0.022 0.000 0.951 60 P HA -0.011 nan 4.420 nan 0.000 0.262 60 P C 0.138 177.423 177.300 -0.025 0.000 1.182 60 P CA 0.867 63.970 63.100 0.004 0.000 0.761 60 P CB -0.245 31.465 31.700 0.018 0.000 0.795 61 M N -0.766 118.799 119.600 -0.059 0.000 2.653 61 M HA -0.200 4.280 4.480 0.000 0.000 0.203 61 M C -0.149 176.095 176.300 -0.093 0.000 0.502 61 M CA 1.442 56.704 55.300 -0.063 0.000 0.601 61 M CB -2.270 30.315 32.600 -0.025 0.000 2.228 61 M HN 0.485 nan 8.290 nan 0.000 0.711 62 E N 0.640 120.776 120.200 -0.107 0.000 2.393 62 E HA 0.731 5.081 4.350 0.000 0.000 0.265 62 E C 0.012 176.562 176.600 -0.083 0.000 0.941 62 E CA -0.825 55.527 56.400 -0.079 0.000 0.801 62 E CB 2.555 32.239 29.700 -0.026 0.000 1.313 62 E HN 0.434 nan 8.360 nan 0.000 0.435 63 K N -0.889 119.498 120.400 -0.021 0.000 2.395 63 K HA 0.883 5.203 4.320 0.000 0.000 0.245 63 K C -1.294 175.325 176.600 0.033 0.000 1.017 63 K CA -1.019 55.311 56.287 0.071 0.000 0.852 63 K CB 2.214 34.828 32.500 0.191 0.000 1.311 63 K HN 0.422 nan 8.250 nan 0.000 0.452 64 A N 0.834 123.653 122.820 -0.002 0.000 2.574 64 A HA 0.498 4.818 4.320 0.000 0.000 0.297 64 A C -1.412 176.076 177.584 -0.159 0.000 1.062 64 A CA -0.841 51.150 52.037 -0.078 0.000 0.686 64 A CB 1.929 20.858 19.000 -0.117 0.000 1.285 64 A HN 0.361 nan 8.150 nan 0.000 0.403 65 V N 2.220 122.031 119.914 -0.172 0.000 2.368 65 V HA 0.327 4.448 4.120 0.000 0.000 0.266 65 V C -0.135 175.730 176.094 -0.381 0.000 1.045 65 V CA -0.337 61.849 62.300 -0.189 0.000 0.899 65 V CB 1.075 32.849 31.823 -0.082 0.000 1.006 65 V HN 0.603 nan 8.190 nan 0.000 0.470 66 V N 6.727 126.393 119.914 -0.414 0.000 2.364 66 V HA 0.368 4.488 4.120 0.000 0.000 0.272 66 V C 0.352 176.404 176.094 -0.070 0.000 1.036 66 V CA -0.876 61.076 62.300 -0.580 0.000 0.880 66 V CB 1.423 33.019 31.823 -0.378 0.000 0.991 66 V HN 0.684 nan 8.190 nan 0.000 0.460 67 K N 2.935 123.456 120.400 0.202 0.000 2.205 67 K HA 0.298 4.618 4.320 0.000 0.000 0.279 67 K C 1.219 178.011 176.600 0.319 0.000 1.027 67 K CA -0.029 56.424 56.287 0.277 0.000 0.932 67 K CB 1.586 34.308 32.500 0.370 0.000 1.032 67 K HN 0.841 nan 8.250 nan 0.000 0.466 68 T N -2.401 112.285 114.554 0.221 0.000 3.051 68 T HA -0.021 4.329 4.350 0.000 0.000 0.255 68 T C -0.008 174.804 174.700 0.187 0.000 1.085 68 T CA 0.069 62.282 62.100 0.188 0.000 1.109 68 T CB -0.055 68.896 68.868 0.139 0.000 0.921 68 T HN 0.542 nan 8.240 nan 0.000 0.488 69 D N 1.356 121.890 120.400 0.225 0.000 2.837 69 D HA -0.128 4.513 4.640 0.000 0.000 0.230 69 D C -0.078 176.321 176.300 0.165 0.000 1.152 69 D CA 1.094 55.218 54.000 0.205 0.000 0.736 69 D CB -1.860 39.070 40.800 0.216 0.000 1.084 69 D HN 0.892 nan 8.370 nan 0.000 0.429 70 I N -2.765 117.905 120.570 0.166 0.000 2.846 70 I HA 0.593 4.763 4.170 0.000 0.000 0.307 70 I C -0.062 176.152 176.117 0.161 0.000 1.053 70 I CA -1.086 60.327 61.300 0.187 0.000 1.050 70 I CB 1.926 40.053 38.000 0.211 0.000 1.239 70 I HN -0.102 nan 8.210 nan 0.000 0.439 71 Q N 5.086 124.973 119.800 0.145 0.000 2.348 71 Q HA 0.792 5.132 4.340 0.000 0.000 0.271 71 Q C -0.995 175.083 176.000 0.130 0.000 1.067 71 Q CA -0.943 54.912 55.803 0.086 0.000 0.839 71 Q CB 2.845 31.581 28.738 -0.004 0.000 1.354 71 Q HN 0.841 nan 8.270 nan 0.000 0.447 72 I N -2.304 118.332 120.570 0.109 0.000 2.785 72 I HA 0.903 5.073 4.170 0.000 0.000 0.302 72 I C -1.243 174.922 176.117 0.079 0.000 1.069 72 I CA -1.412 59.962 61.300 0.123 0.000 1.045 72 I CB 2.390 40.462 38.000 0.120 0.000 1.236 72 I HN 0.726 nan 8.210 nan 0.000 0.429 73 A N 6.002 128.862 122.820 0.067 0.000 2.323 73 A HA 0.705 5.025 4.320 0.000 0.000 0.305 73 A C -0.709 176.905 177.584 0.050 0.000 1.275 73 A CA -0.478 51.587 52.037 0.047 0.000 0.804 73 A CB 0.616 19.629 19.000 0.021 0.000 1.152 73 A HN 0.744 nan 8.150 nan 0.000 0.487 74 L N 3.568 124.830 121.223 0.064 0.000 2.417 74 L HA 0.342 4.682 4.340 0.000 0.000 0.268 74 L C -1.728 175.175 176.870 0.055 0.000 1.158 74 L CA -1.689 53.188 54.840 0.062 0.000 0.819 74 L CB 0.817 42.930 42.059 0.090 0.000 1.112 74 L HN 0.457 nan 8.230 nan 0.000 0.458 75 P HA -0.013 nan 4.420 nan 0.000 0.269 75 P C -0.440 176.898 177.300 0.064 0.000 1.215 75 P CA -0.204 62.925 63.100 0.048 0.000 0.780 75 P CB 0.655 32.382 31.700 0.045 0.000 0.898 76 S N 0.799 116.532 115.700 0.056 0.000 2.560 76 S HA 0.356 4.827 4.470 0.000 0.000 0.284 76 S C 1.364 176.029 174.600 0.108 0.000 1.327 76 S CA 1.119 59.359 58.200 0.066 0.000 1.055 76 S CB -0.949 62.277 63.200 0.043 0.000 0.868 76 S HN 0.876 nan 8.310 nan 0.000 0.506 77 G N 1.900 110.812 108.800 0.188 0.000 2.176 77 G HA2 -0.211 3.749 3.960 0.000 0.000 0.232 77 G HA3 -0.211 3.749 3.960 0.000 0.000 0.232 77 G C 0.247 175.274 174.900 0.211 0.000 0.986 77 G CA 0.005 45.251 45.100 0.243 0.000 0.643 77 G HN 1.688 nan 8.290 nan 0.000 0.522 78 C N -0.663 118.767 119.300 0.217 0.000 3.080 78 C HA 0.976 5.436 4.460 0.000 0.000 0.307 78 C C 0.053 175.188 174.990 0.242 0.000 1.311 78 C CA -1.190 57.908 59.018 0.133 0.000 1.533 78 C CB 0.998 28.749 27.740 0.018 0.000 1.970 78 C HN 1.326 nan 8.230 nan 0.000 0.467 79 Y N 0.500 120.841 120.300 0.069 0.000 2.596 79 Y HA 0.815 5.365 4.550 0.000 0.000 0.326 79 Y C 0.190 176.121 175.900 0.052 0.000 1.167 79 Y CA -0.595 57.553 58.100 0.080 0.000 1.246 79 Y CB 0.891 39.383 38.460 0.052 0.000 1.347 79 Y HN 1.050 nan 8.280 nan 0.000 0.515 80 G N 1.746 110.556 108.800 0.016 0.000 2.347 80 G HA2 0.451 4.411 3.960 0.000 0.000 0.314 80 G HA3 0.451 4.411 3.960 0.000 0.000 0.314 80 G C -1.310 173.532 174.900 -0.096 0.000 1.126 80 G CA -1.066 43.974 45.100 -0.099 0.000 0.929 80 G HN 0.786 nan 8.290 nan 0.000 0.441 81 R N 2.639 122.977 120.500 -0.270 0.000 2.312 81 R HA 0.449 4.789 4.340 0.000 0.000 0.311 81 R C -0.582 175.695 176.300 -0.038 0.000 1.004 81 R CA -0.521 55.534 56.100 -0.076 0.000 0.902 81 R CB 1.260 31.477 30.300 -0.139 0.000 1.073 81 R HN 0.275 nan 8.270 nan 0.000 0.457 82 V N 4.415 124.327 119.914 -0.002 0.000 2.408 82 V HA 0.489 4.609 4.120 0.000 0.000 0.267 82 V C 0.210 176.280 176.094 -0.040 0.000 1.047 82 V CA -0.228 62.054 62.300 -0.030 0.000 0.937 82 V CB 0.749 32.546 31.823 -0.043 0.000 0.999 82 V HN 0.928 nan 8.190 nan 0.000 0.472 83 A N 7.555 130.347 122.820 -0.047 0.000 2.430 83 A HA 0.992 5.312 4.320 0.000 0.000 0.300 83 A C -2.964 174.588 177.584 -0.054 0.000 1.124 83 A CA -2.075 49.934 52.037 -0.045 0.000 0.766 83 A CB 1.882 20.857 19.000 -0.041 0.000 1.328 83 A HN 0.602 nan 8.150 nan 0.000 0.424 84 P HA 0.297 nan 4.420 nan 0.000 0.275 84 P C -0.696 176.577 177.300 -0.045 0.000 1.227 84 P CA -0.181 62.889 63.100 -0.049 0.000 0.781 84 P CB 0.452 32.136 31.700 -0.027 0.000 0.906 85 R N 1.522 121.993 120.500 -0.048 0.000 2.491 85 R HA 0.142 4.482 4.340 0.000 0.000 0.283 85 R C 1.292 177.576 176.300 -0.027 0.000 1.072 85 R CA 0.054 56.130 56.100 -0.039 0.000 1.048 85 R CB 0.083 30.363 30.300 -0.033 0.000 0.983 85 R HN 0.496 nan 8.270 nan 0.000 0.450 86 S N 1.933 117.617 115.700 -0.027 0.000 2.368 86 S HA -0.117 4.353 4.470 0.000 0.000 0.224 86 S C 1.948 176.535 174.600 -0.022 0.000 1.029 86 S CA 1.403 59.588 58.200 -0.026 0.000 0.988 86 S CB -0.107 63.076 63.200 -0.029 0.000 0.838 86 S HN 0.916 nan 8.310 nan 0.000 0.462 87 G N 1.873 110.667 108.800 -0.010 0.000 2.418 87 G HA2 -0.113 3.847 3.960 0.000 0.000 0.217 87 G HA3 -0.113 3.847 3.960 0.000 0.000 0.217 87 G C 1.316 176.230 174.900 0.023 0.000 1.158 87 G CA 0.506 45.606 45.100 -0.000 0.000 0.771 87 G HN 0.423 nan 8.290 nan 0.000 0.545 88 L N 0.552 121.809 121.223 0.056 0.000 2.083 88 L HA -0.089 4.251 4.340 0.000 0.000 0.209 88 L C 3.370 180.247 176.870 0.011 0.000 1.083 88 L CA 1.026 55.911 54.840 0.075 0.000 0.752 88 L CB -0.448 41.602 42.059 -0.015 0.000 0.899 88 L HN 0.339 nan 8.230 nan 0.000 0.433 89 A N 0.102 122.919 122.820 -0.006 0.000 1.840 89 A HA -0.076 4.244 4.320 0.000 0.000 0.214 89 A C 2.529 180.093 177.584 -0.034 0.000 1.198 89 A CA 1.524 53.567 52.037 0.010 0.000 0.608 89 A CB -0.734 18.270 19.000 0.006 0.000 0.839 89 A HN 0.355 nan 8.150 nan 0.000 0.443 90 A N -0.497 122.282 122.820 -0.069 0.000 1.930 90 A HA -0.108 4.212 4.320 0.000 0.000 0.217 90 A C 2.095 179.588 177.584 -0.152 0.000 1.175 90 A CA 1.858 53.826 52.037 -0.115 0.000 0.627 90 A CB -0.311 18.632 19.000 -0.095 0.000 0.815 90 A HN 0.542 nan 8.150 nan 0.000 0.443 91 K N -1.923 118.360 120.400 -0.194 0.000 2.242 91 K HA 0.082 4.402 4.320 0.000 0.000 0.200 91 K C 0.821 177.114 176.600 -0.513 0.000 1.050 91 K CA 0.876 56.932 56.287 -0.385 0.000 0.981 91 K CB 0.153 32.331 32.500 -0.537 0.000 0.795 91 K HN 0.534 nan 8.250 nan 0.000 0.477 92 H N -1.554 117.547 119.070 0.050 0.000 3.078 92 H HA 0.142 4.698 4.556 0.000 0.000 0.263 92 H C -0.499 174.913 175.328 0.140 0.000 1.177 92 H CA -0.367 55.733 56.048 0.088 0.000 1.128 92 H CB 0.584 30.382 29.762 0.059 0.000 1.623 92 H HN 0.009 nan 8.280 nan 0.000 0.592 93 F N 1.437 121.403 119.950 0.027 0.000 3.091 93 F HA -0.225 4.302 4.527 0.001 0.000 0.288 93 F C -0.741 175.077 175.800 0.029 0.000 0.907 93 F CA -0.260 57.780 58.000 0.067 0.000 1.028 93 F CB -1.365 37.708 39.000 0.121 0.000 1.022 93 F HN 0.006 nan 8.300 nan 0.000 0.665 94 I N 0.914 121.551 120.570 0.111 0.000 2.385 94 I HA 0.354 4.524 4.170 0.000 0.000 0.294 94 I C 0.474 176.597 176.117 0.010 0.000 0.988 94 I CA -0.217 61.009 61.300 -0.123 0.000 1.265 94 I CB 1.459 39.189 38.000 -0.449 0.000 1.388 94 I HN 0.089 nan 8.210 nan 0.000 0.480 95 D N 4.220 124.615 120.400 -0.009 0.000 2.531 95 D HA 0.608 5.248 4.640 0.000 0.000 0.244 95 D C -1.313 174.873 176.300 -0.190 0.000 1.090 95 D CA -0.304 53.724 54.000 0.047 0.000 0.989 95 D CB 2.489 43.506 40.800 0.361 0.000 1.433 95 D HN 0.108 nan 8.370 nan 0.000 0.492 96 V N 1.135 120.916 119.914 -0.221 0.000 2.495 96 V HA 0.790 4.910 4.120 0.000 0.000 0.298 96 V C 0.897 176.675 176.094 -0.527 0.000 1.031 96 V CA -0.470 61.599 62.300 -0.385 0.000 0.871 96 V CB 1.286 32.986 31.823 -0.205 0.000 0.988 96 V HN 0.624 nan 8.190 nan 0.000 0.432 97 G N 2.157 110.387 108.800 -0.950 0.000 2.613 97 G HA2 0.721 4.681 3.960 0.000 0.000 0.303 97 G HA3 0.721 4.681 3.960 0.000 0.000 0.303 97 G C 0.436 175.160 174.900 -0.294 0.000 1.312 97 G CA 0.309 44.971 45.100 -0.730 0.000 1.036 97 G HN 1.495 nan 8.290 nan 0.000 0.513 98 A N -1.208 121.551 122.820 -0.102 0.000 5.318 98 A HA 0.240 4.560 4.320 0.000 0.000 0.329 98 A C 2.301 179.851 177.584 -0.057 0.000 1.789 98 A CA 3.460 55.462 52.037 -0.058 0.000 0.711 98 A CB -1.396 17.557 19.000 -0.078 0.000 1.398 98 A HN 2.914 nan 8.150 nan 0.000 0.392 99 G N -4.285 104.480 108.800 -0.059 0.000 2.201 99 G HA2 0.143 4.103 3.960 0.000 0.000 0.212 99 G HA3 0.143 4.103 3.960 0.000 0.000 0.212 99 G C 0.332 175.271 174.900 0.066 0.000 0.994 99 G CA 0.657 45.746 45.100 -0.018 0.000 0.644 99 G HN 1.982 nan 8.290 nan 0.000 0.508 100 V N 2.604 122.539 119.914 0.036 0.000 2.304 100 V HA 0.500 4.620 4.120 0.000 0.000 0.269 100 V C 0.552 176.678 176.094 0.053 0.000 1.036 100 V CA -0.444 61.908 62.300 0.086 0.000 0.840 100 V CB 1.126 32.882 31.823 -0.112 0.000 1.036 100 V HN 0.318 nan 8.190 nan 0.000 0.466 101 I N 4.356 125.024 120.570 0.165 0.000 2.304 101 I HA 0.293 4.463 4.170 0.000 0.000 0.291 101 I C 0.189 176.417 176.117 0.184 0.000 1.018 101 I CA -0.457 60.885 61.300 0.069 0.000 1.260 101 I CB 0.987 39.035 38.000 0.081 0.000 1.390 101 I HN 0.481 nan 8.210 nan 0.000 0.475 102 D N 5.343 125.818 120.400 0.125 0.000 2.382 102 D HA -0.049 4.591 4.640 0.000 0.000 0.240 102 D C 1.107 177.548 176.300 0.235 0.000 1.146 102 D CA 0.073 54.185 54.000 0.188 0.000 0.897 102 D CB 1.062 41.950 40.800 0.147 0.000 1.197 102 D HN 0.566 nan 8.370 nan 0.000 0.432 103 E N 0.533 120.880 120.200 0.244 0.000 2.209 103 E HA -0.209 4.142 4.350 0.000 0.000 0.196 103 E C 0.506 177.190 176.600 0.140 0.000 0.993 103 E CA 0.940 57.458 56.400 0.197 0.000 0.819 103 E CB 0.246 30.065 29.700 0.198 0.000 0.745 103 E HN 0.426 nan 8.360 nan 0.000 0.477 104 D N -0.854 119.625 120.400 0.132 0.000 2.340 104 D HA -0.117 4.524 4.640 0.000 0.000 0.217 104 D C -0.049 176.330 176.300 0.131 0.000 1.081 104 D CA -0.396 53.662 54.000 0.096 0.000 0.842 104 D CB -0.725 40.109 40.800 0.056 0.000 0.934 104 D HN 0.132 nan 8.370 nan 0.000 0.511 105 Y N 1.771 122.103 120.300 0.054 0.000 2.402 105 Y HA 0.292 4.842 4.550 -0.000 0.000 0.333 105 Y C 0.728 176.656 175.900 0.046 0.000 1.076 105 Y CA -0.245 57.884 58.100 0.050 0.000 1.299 105 Y CB 0.745 39.240 38.460 0.059 0.000 1.197 105 Y HN -0.250 nan 8.280 nan 0.000 0.517 106 R N 4.219 124.355 120.500 -0.606 0.000 2.565 106 R HA 0.256 4.597 4.340 0.000 0.000 0.347 106 R C 0.522 176.463 176.300 -0.599 0.000 1.010 106 R CA 0.303 56.141 56.100 -0.437 0.000 1.126 106 R CB 0.492 30.669 30.300 -0.205 0.000 1.331 106 R HN 0.877 nan 8.270 nan 0.000 0.552 107 G N 0.591 108.603 108.800 -1.314 0.000 2.525 107 G HA2 -0.004 3.956 3.960 0.000 0.000 0.287 107 G HA3 -0.004 3.956 3.960 0.000 0.000 0.287 107 G C -0.115 174.662 174.900 -0.205 0.000 1.350 107 G CA -0.404 44.304 45.100 -0.654 0.000 1.039 107 G HN 0.073 nan 8.290 nan 0.000 0.513 108 N N -0.500 118.260 118.700 0.099 0.000 2.468 108 N HA 0.047 4.787 4.740 0.000 0.000 0.265 108 N C 0.061 175.777 175.510 0.342 0.000 1.199 108 N CA -0.158 53.011 53.050 0.197 0.000 0.928 108 N CB 0.974 39.564 38.487 0.172 0.000 1.059 108 N HN 0.049 nan 8.380 nan 0.000 0.467 109 V N 2.769 122.857 119.914 0.290 0.000 2.479 109 V HA 0.344 4.464 4.120 0.000 0.000 0.281 109 V C 1.149 177.328 176.094 0.141 0.000 1.031 109 V CA -0.184 62.261 62.300 0.243 0.000 1.038 109 V CB 0.586 32.516 31.823 0.179 0.000 0.981 109 V HN 0.723 nan 8.190 nan 0.000 0.478 110 G N 3.849 112.693 108.800 0.073 0.000 2.452 110 G HA2 0.602 4.562 3.960 0.000 0.000 0.324 110 G HA3 0.602 4.562 3.960 0.000 0.000 0.324 110 G C -1.158 173.722 174.900 -0.033 0.000 1.214 110 G CA -0.488 44.628 45.100 0.026 0.000 0.947 110 G HN 0.528 nan 8.290 nan 0.000 0.478 111 V N 1.988 121.865 119.914 -0.062 0.000 2.370 111 V HA 0.280 4.400 4.120 0.000 0.000 0.283 111 V C 0.011 176.006 176.094 -0.165 0.000 1.023 111 V CA -0.658 61.578 62.300 -0.107 0.000 0.857 111 V CB 1.594 33.363 31.823 -0.091 0.000 0.985 111 V HN 0.503 nan 8.190 nan 0.000 0.443 112 V N 7.209 126.997 119.914 -0.209 0.000 2.339 112 V HA 0.321 4.441 4.120 0.000 0.000 0.261 112 V C 0.118 175.959 176.094 -0.421 0.000 1.058 112 V CA -0.174 61.967 62.300 -0.264 0.000 0.897 112 V CB 0.762 32.426 31.823 -0.265 0.000 1.052 112 V HN 0.592 nan 8.190 nan 0.000 0.480 113 L N 5.548 126.593 121.223 -0.297 0.000 2.312 113 L HA 0.559 4.899 4.340 0.000 0.000 0.281 113 L C -0.668 176.099 176.870 -0.173 0.000 1.070 113 L CA -0.290 54.376 54.840 -0.290 0.000 0.805 113 L CB 1.099 43.060 42.059 -0.164 0.000 1.174 113 L HN 0.388 nan 8.230 nan 0.000 0.434 114 F N 1.543 121.295 119.950 -0.329 0.000 2.458 114 F HA 0.300 4.827 4.527 -0.000 0.000 0.336 114 F C 0.397 175.777 175.800 -0.700 0.000 1.114 114 F CA -1.513 56.138 58.000 -0.582 0.000 0.987 114 F CB 1.216 39.672 39.000 -0.908 0.000 1.130 114 F HN 0.359 nan 8.300 nan 0.000 0.458 115 N N 3.049 121.503 118.700 -0.409 0.000 2.589 115 N HA 0.211 4.951 4.740 0.000 0.000 0.232 115 N C -0.383 174.873 175.510 -0.422 0.000 1.015 115 N CA -0.264 52.588 53.050 -0.330 0.000 0.931 115 N CB -0.003 38.424 38.487 -0.101 0.000 1.150 115 N HN 0.285 nan 8.380 nan 0.000 0.512 116 F N 0.604 120.365 119.950 -0.315 0.000 2.732 116 F HA 0.388 4.915 4.527 0.000 0.000 0.303 116 F C 1.802 177.116 175.800 -0.810 0.000 1.110 116 F CA -0.480 57.087 58.000 -0.722 0.000 1.355 116 F CB -0.303 37.911 39.000 -1.309 0.000 1.081 116 F HN 0.368 nan 8.300 nan 0.000 0.565 117 G N -0.027 108.668 108.800 -0.176 0.000 2.616 117 G HA2 0.141 4.101 3.960 0.000 0.000 0.268 117 G HA3 0.141 4.101 3.960 0.000 0.000 0.268 117 G C 0.993 175.924 174.900 0.051 0.000 1.213 117 G CA -0.426 44.719 45.100 0.074 0.000 0.926 117 G HN -0.022 nan 8.290 nan 0.000 0.523 118 K N -0.304 120.164 120.400 0.113 0.000 2.400 118 K HA 0.103 4.423 4.320 0.000 0.000 0.194 118 K C 0.541 177.188 176.600 0.078 0.000 1.033 118 K CA 0.565 56.900 56.287 0.080 0.000 1.021 118 K CB 0.423 32.977 32.500 0.091 0.000 0.808 118 K HN 0.581 nan 8.250 nan 0.000 0.505 119 E N 1.136 121.399 120.200 0.106 0.000 2.244 119 E HA 0.138 4.488 4.350 0.000 0.000 0.266 119 E C -0.771 175.898 176.600 0.115 0.000 0.914 119 E CA -0.764 55.697 56.400 0.102 0.000 0.794 119 E CB 1.700 31.469 29.700 0.115 0.000 1.210 119 E HN 0.008 nan 8.360 nan 0.000 0.414 120 K N 1.256 121.709 120.400 0.089 0.000 2.440 120 K HA 0.108 4.429 4.320 0.000 0.000 0.270 120 K C -0.817 175.872 176.600 0.149 0.000 0.980 120 K CA -0.039 56.305 56.287 0.096 0.000 0.953 120 K CB 0.516 33.047 32.500 0.051 0.000 0.925 120 K HN 0.360 nan 8.250 nan 0.000 0.497 121 F N 1.694 121.639 119.950 -0.009 0.000 2.444 121 F HA 0.261 4.788 4.527 0.000 0.000 0.342 121 F C -0.713 175.076 175.800 -0.018 0.000 1.121 121 F CA -0.910 57.071 58.000 -0.031 0.000 0.997 121 F CB 1.495 40.479 39.000 -0.026 0.000 1.130 121 F HN 0.532 nan 8.300 nan 0.000 0.454 122 E N 5.331 125.086 120.200 -0.742 0.000 2.146 122 E HA 0.308 4.658 4.350 0.000 0.000 0.282 122 E C -0.904 175.282 176.600 -0.690 0.000 0.989 122 E CA -0.482 55.620 56.400 -0.497 0.000 0.799 122 E CB 2.081 31.580 29.700 -0.334 0.000 1.088 122 E HN 0.363 nan 8.360 nan 0.000 0.397 123 V N 4.181 123.931 119.914 -0.274 0.000 2.407 123 V HA 0.212 4.332 4.120 0.000 0.000 0.278 123 V C 0.436 176.510 176.094 -0.032 0.000 1.037 123 V CA -0.505 61.742 62.300 -0.090 0.000 0.900 123 V CB 0.982 32.916 31.823 0.186 0.000 0.983 123 V HN 0.427 nan 8.190 nan 0.000 0.459 124 K N 3.744 124.115 120.400 -0.049 0.000 2.118 124 K HA 0.437 4.757 4.320 0.000 0.000 0.254 124 K C -0.018 176.591 176.600 0.015 0.000 0.961 124 K CA -0.912 55.358 56.287 -0.029 0.000 0.876 124 K CB 1.550 34.023 32.500 -0.044 0.000 1.077 124 K HN 0.752 nan 8.250 nan 0.000 0.440 125 K N 0.097 120.489 120.400 -0.014 0.000 2.489 125 K HA 0.066 4.386 4.320 0.000 0.000 0.278 125 K C 0.633 177.248 176.600 0.025 0.000 1.000 125 K CA 0.579 56.854 56.287 -0.020 0.000 1.012 125 K CB 0.161 32.589 32.500 -0.120 0.000 0.903 125 K HN 0.755 nan 8.250 nan 0.000 0.485 126 G N 1.599 110.447 108.800 0.080 0.000 2.195 126 G HA2 -0.210 3.750 3.960 0.000 0.000 0.246 126 G HA3 -0.210 3.750 3.960 0.000 0.000 0.246 126 G C -0.598 174.469 174.900 0.278 0.000 0.984 126 G CA 0.203 45.401 45.100 0.163 0.000 0.633 126 G HN 0.753 nan 8.290 nan 0.000 0.525 127 D N 0.719 121.215 120.400 0.160 0.000 2.345 127 D HA 0.432 5.072 4.640 0.000 0.000 0.247 127 D C 1.007 177.313 176.300 0.010 0.000 1.108 127 D CA -0.149 53.908 54.000 0.095 0.000 0.894 127 D CB 0.510 41.342 40.800 0.054 0.000 1.203 127 D HN 0.326 nan 8.370 nan 0.000 0.430 128 R N 1.887 122.299 120.500 -0.147 0.000 2.316 128 R HA 0.201 4.541 4.340 0.000 0.000 0.314 128 R C 0.611 176.842 176.300 -0.115 0.000 1.069 128 R CA -0.048 55.852 56.100 -0.333 0.000 0.959 128 R CB 0.389 30.453 30.300 -0.394 0.000 0.987 128 R HN 0.440 nan 8.270 nan 0.000 0.446 129 I N -0.988 119.528 120.570 -0.091 0.000 4.240 129 I HA 0.466 4.636 4.170 0.000 0.000 0.331 129 I C 0.182 176.270 176.117 -0.049 0.000 1.381 129 I CA -0.131 61.164 61.300 -0.008 0.000 1.136 129 I CB 0.999 39.027 38.000 0.047 0.000 1.137 129 I HN 0.474 nan 8.210 nan 0.000 0.411 130 A N 1.005 123.776 122.820 -0.081 0.000 2.511 130 A HA 0.819 5.139 4.320 0.000 0.000 0.293 130 A C -1.735 175.802 177.584 -0.078 0.000 1.098 130 A CA -0.612 51.380 52.037 -0.075 0.000 0.643 130 A CB 0.900 19.857 19.000 -0.072 0.000 1.302 130 A HN 0.318 nan 8.150 nan 0.000 0.446 131 Q N -0.340 119.424 119.800 -0.060 0.000 2.423 131 Q HA 0.789 5.129 4.340 0.000 0.000 0.278 131 Q C -1.727 174.258 176.000 -0.024 0.000 1.097 131 Q CA -0.875 54.901 55.803 -0.045 0.000 0.809 131 Q CB 2.109 30.814 28.738 -0.054 0.000 1.391 131 Q HN 0.958 nan 8.270 nan 0.000 0.428 132 L N 2.445 123.676 121.223 0.014 0.000 2.305 132 L HA 0.584 4.924 4.340 0.000 0.000 0.284 132 L C -1.592 175.291 176.870 0.022 0.000 1.013 132 L CA -0.486 54.365 54.840 0.019 0.000 0.819 132 L CB 1.242 43.330 42.059 0.048 0.000 1.227 132 L HN 0.735 nan 8.230 nan 0.000 0.417 133 I N 4.316 124.858 120.570 -0.046 0.000 2.441 133 I HA 0.290 4.460 4.170 0.000 0.000 0.295 133 I C -0.512 175.525 176.117 -0.134 0.000 0.994 133 I CA -0.629 60.627 61.300 -0.072 0.000 1.144 133 I CB 1.806 39.742 38.000 -0.107 0.000 1.314 133 I HN 0.551 nan 8.210 nan 0.000 0.445 134 C N 5.142 124.388 119.300 -0.089 0.000 2.145 134 C HA 0.185 4.645 4.460 0.000 0.000 0.374 134 C C 0.480 175.369 174.990 -0.168 0.000 1.035 134 C CA -0.683 58.267 59.018 -0.112 0.000 1.431 134 C CB -1.630 26.097 27.740 -0.021 0.000 1.789 134 C HN 0.535 nan 8.230 nan 0.000 0.483 135 E N 2.497 122.493 120.200 -0.341 0.000 2.180 135 E HA 0.153 4.503 4.350 0.000 0.000 0.283 135 E C 0.122 176.615 176.600 -0.178 0.000 1.061 135 E CA -0.021 56.191 56.400 -0.315 0.000 0.861 135 E CB 0.864 30.211 29.700 -0.588 0.000 1.056 135 E HN 0.604 nan 8.360 nan 0.000 0.407 136 R N 2.906 123.338 120.500 -0.114 0.000 2.442 136 R HA 0.346 4.686 4.340 0.000 0.000 0.291 136 R C 0.537 176.743 176.300 -0.155 0.000 1.069 136 R CA 0.077 56.117 56.100 -0.100 0.000 1.022 136 R CB 0.245 30.476 30.300 -0.115 0.000 0.976 136 R HN 0.497 nan 8.270 nan 0.000 0.443 137 I N -1.581 118.890 120.570 -0.166 0.000 3.074 137 I HA 0.543 4.714 4.170 0.000 0.000 0.310 137 I C -0.926 174.966 176.117 -0.375 0.000 1.153 137 I CA -1.251 59.872 61.300 -0.295 0.000 0.993 137 I CB 1.520 39.395 38.000 -0.208 0.000 1.237 137 I HN 0.153 nan 8.210 nan 0.000 0.443 138 F N 1.608 121.452 119.950 -0.177 0.000 2.378 138 F HA 0.475 5.002 4.527 0.000 0.000 0.325 138 F C -0.520 175.071 175.800 -0.348 0.000 1.097 138 F CA -0.556 57.361 58.000 -0.139 0.000 1.079 138 F CB 0.784 39.751 39.000 -0.054 0.000 1.240 138 F HN 0.280 nan 8.300 nan 0.000 0.519 139 Y N 2.016 122.473 120.300 0.263 0.000 2.915 139 Y HA 0.339 4.889 4.550 0.000 0.000 0.350 139 Y C -1.885 174.072 175.900 0.095 0.000 1.061 139 Y CA -2.010 56.172 58.100 0.135 0.000 1.179 139 Y CB -0.534 37.988 38.460 0.103 0.000 1.180 139 Y HN 0.304 nan 8.280 nan 0.000 0.605 140 P HA 0.244 nan 4.420 nan 0.000 0.279 140 P C -0.252 177.089 177.300 0.067 0.000 1.252 140 P CA -0.437 62.707 63.100 0.072 0.000 0.811 140 P CB 1.616 33.329 31.700 0.022 0.000 1.035 141 E N 0.431 120.654 120.200 0.037 0.000 2.345 141 E HA 0.353 4.703 4.350 0.000 0.000 0.259 141 E C -0.158 176.453 176.600 0.018 0.000 1.117 141 E CA -0.630 55.789 56.400 0.031 0.000 0.913 141 E CB 1.175 30.886 29.700 0.017 0.000 1.057 141 E HN 0.434 nan 8.360 nan 0.000 0.432 142 I N 0.488 121.069 120.570 0.017 0.000 2.493 142 I HA 0.201 4.371 4.170 0.000 0.000 0.298 142 I C -0.515 175.606 176.117 0.006 0.000 0.998 142 I CA -0.456 60.850 61.300 0.010 0.000 1.137 142 I CB 1.237 39.245 38.000 0.013 0.000 1.310 142 I HN 0.366 nan 8.210 nan 0.000 0.445 143 E N 6.612 126.813 120.200 0.002 0.000 2.246 143 E HA 0.236 4.586 4.350 0.000 0.000 0.266 143 E C -1.413 175.187 176.600 0.000 0.000 0.880 143 E CA -0.656 55.744 56.400 0.000 0.000 0.762 143 E CB 1.672 31.370 29.700 -0.003 0.000 1.180 143 E HN 0.639 nan 8.360 nan 0.000 0.416 144 E N 3.316 123.517 120.200 0.001 0.000 2.283 144 E HA 0.368 4.718 4.350 0.000 0.000 0.278 144 E C -0.683 175.917 176.600 -0.000 0.000 1.027 144 E CA -0.713 55.687 56.400 0.001 0.000 0.843 144 E CB 1.270 30.971 29.700 0.001 0.000 1.062 144 E HN 0.341 nan 8.360 nan 0.000 0.401 145 V N 1.670 121.584 119.914 -0.001 0.000 3.074 145 V HA 0.302 4.422 4.120 0.000 0.000 0.314 145 V C 0.724 176.818 176.094 -0.001 0.000 1.117 145 V CA -0.806 61.493 62.300 -0.001 0.000 1.014 145 V CB 1.689 33.511 31.823 -0.002 0.000 1.057 145 V HN 0.784 nan 8.190 nan 0.000 0.438 146 Q N 1.612 121.412 119.800 -0.001 0.000 2.079 146 Q HA 0.315 4.655 4.340 0.000 0.000 0.200 146 Q C 0.518 176.518 176.000 -0.000 0.000 0.974 146 Q CA 1.979 57.782 55.803 -0.000 0.000 0.840 146 Q CB -0.115 28.622 28.738 -0.001 0.000 0.898 146 Q HN 1.526 nan 8.270 nan 0.000 0.430 147 A N -1.084 121.736 122.820 -0.001 0.000 2.577 147 A HA 0.500 4.820 4.320 0.000 0.000 0.297 147 A C -1.265 176.319 177.584 -0.001 0.000 1.060 147 A CA -0.823 51.213 52.037 -0.001 0.000 0.697 147 A CB 0.498 19.497 19.000 -0.001 0.000 1.281 147 A HN 0.202 nan 8.150 nan 0.000 0.402 148 L N 0.000 121.223 121.223 -0.001 0.000 2.949 148 L HA 0.000 4.340 4.340 0.000 0.000 0.249 148 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 148 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502