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 3b6b_1_B DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DNCDFMVSGP IISIVYEGTD AISKIRRLQG NILTPGTIRG DATA SEQUENCE DLANDIRENL IHASDSEDSA VDEISIWFP 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.907 176.870 0.061 0.000 1.165 1 L CA 0.000 54.877 54.840 0.063 0.000 0.813 1 L CB 0.000 42.089 42.059 0.049 0.000 0.961 2 Q N 3.580 123.428 119.800 0.079 0.000 2.495 2 Q HA 0.649 4.989 4.340 -0.000 0.000 0.287 2 Q C -1.440 174.597 176.000 0.063 0.000 1.078 2 Q CA -1.123 54.716 55.803 0.059 0.000 0.793 2 Q CB 3.163 31.929 28.738 0.046 0.000 1.459 2 Q HN 0.468 nan 8.270 nan 0.000 0.422 3 R N 0.348 120.874 120.500 0.043 0.000 2.637 3 R HA 0.666 5.006 4.340 -0.000 0.000 0.291 3 R C -0.818 175.501 176.300 0.031 0.000 0.963 3 R CA -0.583 55.540 56.100 0.039 0.000 0.901 3 R CB 2.283 32.598 30.300 0.025 0.000 1.160 3 R HN 0.522 nan 8.270 nan 0.000 0.457 4 T N 1.404 115.979 114.554 0.035 0.000 2.896 4 T HA 0.480 4.830 4.350 -0.000 0.000 0.297 4 T C -1.504 173.247 174.700 0.085 0.000 1.108 4 T CA -0.671 61.451 62.100 0.037 0.000 1.004 4 T CB 1.575 70.425 68.868 -0.029 0.000 1.159 4 T HN 0.395 nan 8.240 nan 0.000 0.499 5 L N 3.755 125.050 121.223 0.119 0.000 2.282 5 L HA 0.825 5.165 4.340 -0.000 0.000 0.288 5 L C -1.144 175.820 176.870 0.157 0.000 1.033 5 L CA -0.388 54.562 54.840 0.183 0.000 0.807 5 L CB 1.223 43.463 42.059 0.302 0.000 1.209 5 L HN 0.432 nan 8.230 nan 0.000 0.423 6 V N 6.226 126.236 119.914 0.159 0.000 2.555 6 V HA 0.453 4.573 4.120 -0.000 0.000 0.302 6 V C -0.190 175.942 176.094 0.064 0.000 1.038 6 V CA -0.573 61.809 62.300 0.138 0.000 0.887 6 V CB 1.840 33.823 31.823 0.267 0.000 0.991 6 V HN 0.591 nan 8.190 nan 0.000 0.434 7 L N 5.419 126.668 121.223 0.044 0.000 2.322 7 L HA 0.585 4.925 4.340 -0.000 0.000 0.281 7 L C -0.512 176.374 176.870 0.026 0.000 1.014 7 L CA -0.527 54.258 54.840 -0.093 0.000 0.815 7 L CB 1.785 43.689 42.059 -0.259 0.000 1.247 7 L HN 0.426 nan 8.230 nan 0.000 0.421 8 I N 3.430 124.034 120.570 0.055 0.000 2.315 8 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 8 I C 0.209 176.432 176.117 0.176 0.000 1.006 8 I CA -0.544 60.825 61.300 0.115 0.000 1.265 8 I CB 1.178 39.246 38.000 0.114 0.000 1.387 8 I HN 0.598 nan 8.210 nan 0.000 0.475 9 K N 7.133 127.623 120.400 0.151 0.000 2.090 9 K HA 0.295 4.615 4.320 -0.000 0.000 0.250 9 K C -1.644 175.067 176.600 0.185 0.000 1.004 9 K CA -1.437 54.911 56.287 0.102 0.000 0.919 9 K CB 0.756 33.355 32.500 0.166 0.000 1.045 9 K HN 0.205 nan 8.250 nan 0.000 0.471 10 P HA -0.215 nan 4.420 nan 0.000 0.219 10 P C 0.434 177.873 177.300 0.231 0.000 1.146 10 P CA 1.314 64.422 63.100 0.014 0.000 0.808 10 P CB 0.085 31.581 31.700 -0.338 0.000 0.779 11 D N -0.418 120.176 120.400 0.322 0.000 2.219 11 D HA -0.098 4.542 4.640 -0.000 0.000 0.205 11 D C 1.737 178.156 176.300 0.198 0.000 0.970 11 D CA 1.222 55.410 54.000 0.313 0.000 0.851 11 D CB -0.973 40.032 40.800 0.342 0.000 0.943 11 D HN 0.114 nan 8.370 nan 0.000 0.488 12 A N 0.200 123.123 122.820 0.172 0.000 1.930 12 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 12 A C 2.015 179.567 177.584 -0.054 0.000 1.175 12 A CA 0.753 52.802 52.037 0.021 0.000 0.627 12 A CB -0.987 17.973 19.000 -0.067 0.000 0.815 12 A HN 0.172 nan 8.150 nan 0.000 0.443 13 F N -0.127 119.866 119.950 0.070 0.000 2.113 13 F HA -0.104 4.423 4.527 -0.000 0.000 0.297 13 F C 2.384 178.222 175.800 0.063 0.000 1.103 13 F CA 1.672 59.717 58.000 0.074 0.000 1.248 13 F CB -0.452 38.599 39.000 0.085 0.000 0.999 13 F HN 0.298 nan 8.300 nan 0.000 0.475 14 E N 0.744 121.093 120.200 0.247 0.000 2.110 14 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 14 E C 1.738 178.399 176.600 0.102 0.000 0.988 14 E CA 1.409 57.903 56.400 0.157 0.000 0.804 14 E CB -0.113 29.676 29.700 0.147 0.000 0.745 14 E HN 0.260 nan 8.360 nan 0.000 0.458 15 R N -0.464 120.086 120.500 0.084 0.000 2.359 15 R HA 0.237 4.577 4.340 -0.000 0.000 0.231 15 R C -0.128 176.185 176.300 0.021 0.000 0.913 15 R CA 0.622 56.750 56.100 0.047 0.000 1.075 15 R CB 0.310 30.634 30.300 0.041 0.000 1.087 15 R HN -0.032 nan 8.270 nan 0.000 0.515 16 S N 0.654 116.364 115.700 0.016 0.000 3.682 16 S HA -0.135 4.335 4.470 -0.000 0.000 0.354 16 S C 0.412 174.984 174.600 -0.046 0.000 1.034 16 S CA 0.474 58.664 58.200 -0.016 0.000 1.084 16 S CB -1.340 61.862 63.200 0.003 0.000 0.903 16 S HN 0.411 nan 8.310 nan 0.000 0.470 17 L N -0.600 120.579 121.223 -0.075 0.000 2.857 17 L HA 0.177 4.517 4.340 -0.000 0.000 0.249 17 L C 1.861 178.661 176.870 -0.116 0.000 1.172 17 L CA -0.087 54.711 54.840 -0.070 0.000 0.980 17 L CB 0.233 42.270 42.059 -0.037 0.000 1.299 17 L HN 0.318 nan 8.230 nan 0.000 0.535 18 V N 0.685 120.472 119.914 -0.211 0.000 2.255 18 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 18 V C 2.753 178.775 176.094 -0.120 0.000 1.051 18 V CA 2.283 64.423 62.300 -0.266 0.000 1.018 18 V CB -0.715 30.824 31.823 -0.473 0.000 0.641 18 V HN 0.561 nan 8.190 nan 0.000 0.445 19 A N -0.056 122.712 122.820 -0.087 0.000 1.902 19 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 19 A C 2.194 179.765 177.584 -0.022 0.000 1.181 19 A CA 2.042 54.056 52.037 -0.037 0.000 0.623 19 A CB -0.573 18.410 19.000 -0.029 0.000 0.818 19 A HN 0.596 nan 8.150 nan 0.000 0.443 20 E N 0.453 120.636 120.200 -0.030 0.000 2.070 20 E HA -0.194 4.156 4.350 -0.000 0.000 0.197 20 E C 1.652 178.244 176.600 -0.014 0.000 1.004 20 E CA 1.878 58.267 56.400 -0.019 0.000 0.805 20 E CB -0.439 29.248 29.700 -0.021 0.000 0.744 20 E HN 0.648 nan 8.360 nan 0.000 0.451 21 I N -0.207 120.351 120.570 -0.019 0.000 2.163 21 I HA -0.272 3.898 4.170 -0.000 0.000 0.240 21 I C 2.617 178.740 176.117 0.009 0.000 1.081 21 I CA 1.341 62.636 61.300 -0.009 0.000 1.353 21 I CB -0.310 37.684 38.000 -0.009 0.000 1.054 21 I HN 0.194 nan 8.210 nan 0.000 0.407 22 M N 0.350 119.969 119.600 0.032 0.000 2.149 22 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 22 M C 2.357 178.693 176.300 0.060 0.000 1.064 22 M CA 2.006 57.359 55.300 0.088 0.000 1.102 22 M CB -0.870 31.791 32.600 0.102 0.000 1.369 22 M HN 0.416 nan 8.290 nan 0.000 0.408 23 G N 0.101 108.919 108.800 0.029 0.000 2.422 23 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 23 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 23 G C 1.628 176.533 174.900 0.008 0.000 1.146 23 G CA 0.601 45.712 45.100 0.020 0.000 0.769 23 G HN 0.389 nan 8.290 nan 0.000 0.547 24 R N -0.219 120.280 120.500 -0.003 0.000 2.092 24 R HA 0.087 4.427 4.340 -0.000 0.000 0.231 24 R C 2.556 178.848 176.300 -0.014 0.000 1.119 24 R CA 1.018 57.112 56.100 -0.009 0.000 0.970 24 R CB -0.314 29.977 30.300 -0.014 0.000 0.864 24 R HN 0.393 nan 8.270 nan 0.000 0.440 25 I N 0.318 120.857 120.570 -0.051 0.000 2.252 25 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 25 I C 2.514 178.628 176.117 -0.006 0.000 1.102 25 I CA 1.234 62.468 61.300 -0.109 0.000 1.385 25 I CB -0.295 37.432 38.000 -0.455 0.000 1.064 25 I HN 0.249 nan 8.210 nan 0.000 0.414 26 E N 1.338 121.549 120.200 0.018 0.000 2.110 26 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 26 E C 2.037 178.644 176.600 0.013 0.000 0.988 26 E CA 1.098 57.532 56.400 0.056 0.000 0.804 26 E CB 0.195 29.938 29.700 0.072 0.000 0.745 26 E HN 0.206 nan 8.360 nan 0.000 0.458 27 K N 0.578 120.980 120.400 0.002 0.000 2.283 27 K HA -0.107 4.213 4.320 -0.000 0.000 0.202 27 K C 1.743 178.317 176.600 -0.042 0.000 1.048 27 K CA 0.743 57.020 56.287 -0.017 0.000 0.948 27 K CB -0.053 32.441 32.500 -0.010 0.000 0.742 27 K HN 0.061 nan 8.250 nan 0.000 0.458 28 K N 0.803 121.181 120.400 -0.037 0.000 2.458 28 K HA 0.011 4.331 4.320 -0.000 0.000 0.194 28 K C -0.013 176.379 176.600 -0.346 0.000 1.024 28 K CA 0.114 56.337 56.287 -0.105 0.000 1.108 28 K CB -0.075 32.450 32.500 0.041 0.000 0.846 28 K HN 0.179 nan 8.250 nan 0.000 0.518 29 N N -0.748 117.802 118.700 -0.250 0.000 2.937 29 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 29 N C -1.061 174.221 175.510 -0.381 0.000 1.069 29 N CA -0.111 52.767 53.050 -0.285 0.000 0.822 29 N CB -0.930 37.383 38.487 -0.290 0.000 1.122 29 N HN 0.020 nan 8.380 nan 0.000 0.554 30 F N 1.339 121.272 119.950 -0.029 0.000 2.375 30 F HA 0.408 4.935 4.527 -0.000 0.000 0.333 30 F C 0.965 176.839 175.800 0.124 0.000 1.104 30 F CA -0.013 57.992 58.000 0.010 0.000 1.149 30 F CB 0.760 39.698 39.000 -0.102 0.000 1.190 30 F HN -0.251 nan 8.300 nan 0.000 0.533 31 K N 3.321 123.946 120.400 0.375 0.000 2.221 31 K HA 0.470 4.790 4.320 -0.000 0.000 0.258 31 K C -0.630 176.124 176.600 0.256 0.000 0.944 31 K CA -0.597 55.844 56.287 0.258 0.000 0.823 31 K CB 2.259 34.838 32.500 0.133 0.000 1.113 31 K HN 0.540 nan 8.250 nan 0.000 0.431 32 I N 2.700 123.341 120.570 0.119 0.000 2.517 32 I HA -0.071 4.099 4.170 -0.000 0.000 0.285 32 I C 1.565 177.630 176.117 -0.087 0.000 1.106 32 I CA -0.086 61.146 61.300 -0.114 0.000 1.402 32 I CB 0.549 38.475 38.000 -0.125 0.000 1.399 32 I HN 0.424 nan 8.210 nan 0.000 0.535 33 V N 1.193 121.019 119.914 -0.147 0.000 3.455 33 V HA 0.320 4.440 4.120 -0.000 0.000 0.250 33 V C 0.609 176.589 176.094 -0.190 0.000 1.230 33 V CA 0.334 62.559 62.300 -0.125 0.000 1.105 33 V CB 0.318 32.087 31.823 -0.090 0.000 0.850 33 V HN 0.629 nan 8.190 nan 0.000 0.461 34 S N 0.684 116.193 115.700 -0.317 0.000 2.546 34 S HA 0.840 5.310 4.470 -0.000 0.000 0.274 34 S C -0.948 173.490 174.600 -0.270 0.000 1.121 34 S CA -0.400 57.564 58.200 -0.394 0.000 0.887 34 S CB 2.364 64.989 63.200 -0.958 0.000 1.094 34 S HN 0.482 nan 8.310 nan 0.000 0.474 35 M N 2.201 121.834 119.600 0.056 0.000 2.325 35 M HA 0.456 4.936 4.480 -0.000 0.000 0.285 35 M C -2.410 174.065 176.300 0.292 0.000 1.119 35 M CA -0.269 55.164 55.300 0.222 0.000 0.959 35 M CB 1.659 34.293 32.600 0.057 0.000 1.737 35 M HN 0.612 nan 8.290 nan 0.000 0.486 36 K N 3.457 124.017 120.400 0.267 0.000 2.427 36 K HA 0.490 4.810 4.320 -0.000 0.000 0.252 36 K C -1.779 174.780 176.600 -0.069 0.000 0.931 36 K CA -0.610 55.647 56.287 -0.050 0.000 0.793 36 K CB 2.833 35.108 32.500 -0.375 0.000 1.211 36 K HN 0.578 nan 8.250 nan 0.000 0.426 37 F N 2.424 122.215 119.950 -0.265 0.000 2.408 37 F HA 0.430 4.956 4.527 -0.000 0.000 0.344 37 F C -1.326 174.279 175.800 -0.325 0.000 1.112 37 F CA -0.554 57.355 58.000 -0.152 0.000 1.096 37 F CB 0.660 39.627 39.000 -0.054 0.000 1.129 37 F HN 0.453 nan 8.300 nan 0.000 0.486 38 W N 5.552 126.355 121.300 -0.828 0.000 2.362 38 W HA 0.333 4.993 4.660 -0.000 0.000 0.316 38 W C 1.103 176.998 176.519 -1.040 0.000 1.024 38 W CA -0.586 56.360 57.345 -0.666 0.000 1.270 38 W CB 1.409 30.664 29.460 -0.341 0.000 1.273 38 W HN 0.647 nan 8.180 nan 0.000 0.424 39 S N 1.424 116.777 115.700 -0.578 0.000 2.383 39 S HA -0.172 4.298 4.470 -0.000 0.000 0.229 39 S C 0.611 175.051 174.600 -0.267 0.000 1.030 39 S CA 1.050 59.027 58.200 -0.372 0.000 1.002 39 S CB 0.057 63.237 63.200 -0.034 0.000 0.829 39 S HN 0.486 nan 8.310 nan 0.000 0.467 40 K N 0.375 120.687 120.400 -0.146 0.000 2.588 40 K HA 0.578 4.898 4.320 -0.000 0.000 0.250 40 K C -1.243 175.333 176.600 -0.039 0.000 0.972 40 K CA -0.408 55.808 56.287 -0.118 0.000 0.821 40 K CB 1.668 34.118 32.500 -0.082 0.000 1.249 40 K HN 0.223 nan 8.250 nan 0.000 0.442 41 A N 4.908 127.656 122.820 -0.121 0.000 2.477 41 A HA 0.366 4.686 4.320 -0.000 0.000 0.246 41 A C -2.300 175.173 177.584 -0.185 0.000 1.078 41 A CA -1.003 50.900 52.037 -0.224 0.000 0.770 41 A CB -0.350 18.466 19.000 -0.307 0.000 1.011 41 A HN 0.497 nan 8.150 nan 0.000 0.494 42 P HA 0.092 nan 4.420 nan 0.000 0.265 42 P C 0.825 178.012 177.300 -0.190 0.000 1.193 42 P CA -0.161 62.846 63.100 -0.155 0.000 0.765 42 P CB 0.499 32.109 31.700 -0.150 0.000 0.823 43 R N 3.855 124.279 120.500 -0.127 0.000 2.105 43 R HA -0.196 4.144 4.340 -0.000 0.000 0.239 43 R C 1.911 178.143 176.300 -0.113 0.000 1.135 43 R CA 1.779 57.812 56.100 -0.112 0.000 0.967 43 R CB -0.345 29.908 30.300 -0.077 0.000 0.861 43 R HN 0.596 nan 8.270 nan 0.000 0.442 44 N N 0.581 119.209 118.700 -0.120 0.000 2.149 44 N HA -0.206 4.534 4.740 -0.000 0.000 0.188 44 N C 1.655 177.052 175.510 -0.188 0.000 1.019 44 N CA 1.204 54.186 53.050 -0.115 0.000 0.857 44 N CB -0.373 38.052 38.487 -0.102 0.000 0.997 44 N HN 0.133 nan 8.380 nan 0.000 0.426 45 L N 1.163 122.185 121.223 -0.335 0.000 2.017 45 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 45 L C 2.560 179.177 176.870 -0.421 0.000 1.073 45 L CA 0.985 55.465 54.840 -0.601 0.000 0.745 45 L CB -0.797 40.614 42.059 -1.081 0.000 0.894 45 L HN 0.150 nan 8.230 nan 0.000 0.432 46 I N -0.416 120.028 120.570 -0.210 0.000 2.179 46 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 46 I C 2.452 178.659 176.117 0.150 0.000 1.088 46 I CA 1.311 62.634 61.300 0.039 0.000 1.357 46 I CB -1.080 36.927 38.000 0.012 0.000 1.051 46 I HN 0.406 nan 8.210 nan 0.000 0.409 47 E N 0.127 120.376 120.200 0.080 0.000 2.110 47 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 47 E C 2.198 178.960 176.600 0.269 0.000 0.988 47 E CA 0.860 57.411 56.400 0.252 0.000 0.804 47 E CB -0.101 29.747 29.700 0.247 0.000 0.745 47 E HN 0.542 nan 8.360 nan 0.000 0.458 48 Q N -0.215 119.632 119.800 0.079 0.000 2.050 48 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 48 Q C 2.126 178.143 176.000 0.028 0.000 0.980 48 Q CA 1.648 57.459 55.803 0.013 0.000 0.840 48 Q CB -0.228 28.444 28.738 -0.110 0.000 0.898 48 Q HN 0.420 nan 8.270 nan 0.000 0.424 49 H N -0.776 118.237 119.070 -0.094 0.000 2.352 49 H HA -0.171 4.385 4.556 -0.000 0.000 0.299 49 H C 0.470 175.672 175.328 -0.210 0.000 1.097 49 H CA 1.682 57.630 56.048 -0.166 0.000 1.311 49 H CB 0.062 29.723 29.762 -0.168 0.000 1.377 49 H HN 0.232 nan 8.280 nan 0.000 0.504 50 Y N 1.360 121.857 120.300 0.329 0.000 2.645 50 Y HA 0.071 4.621 4.550 -0.000 0.000 0.307 50 Y C 1.834 178.027 175.900 0.487 0.000 1.151 50 Y CA -0.298 58.065 58.100 0.439 0.000 1.291 50 Y CB 0.082 38.767 38.460 0.375 0.000 1.135 50 Y HN 0.320 nan 8.280 nan 0.000 0.523 51 K N 0.092 120.682 120.400 0.317 0.000 2.113 51 K HA -0.297 4.023 4.320 -0.000 0.000 0.208 51 K C 1.502 178.126 176.600 0.041 0.000 1.047 51 K CA 2.186 58.554 56.287 0.135 0.000 0.928 51 K CB -0.089 32.431 32.500 0.033 0.000 0.716 51 K HN 0.255 nan 8.250 nan 0.000 0.446 52 E N 0.833 121.059 120.200 0.043 0.000 2.268 52 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 52 E C 1.147 177.627 176.600 -0.199 0.000 0.995 52 E CA 1.021 57.349 56.400 -0.120 0.000 0.836 52 E CB 0.022 29.604 29.700 -0.196 0.000 0.763 52 E HN 0.514 nan 8.360 nan 0.000 0.491 53 H N -1.219 117.925 119.070 0.122 0.000 2.529 53 H HA 0.152 4.708 4.556 -0.000 0.000 0.277 53 H C 1.689 176.927 175.328 -0.150 0.000 1.004 53 H CA 0.750 56.861 56.048 0.105 0.000 1.167 53 H CB 0.390 30.379 29.762 0.379 0.000 1.445 53 H HN 0.204 nan 8.280 nan 0.000 0.554 54 S N 0.704 116.184 115.700 -0.366 0.000 2.469 54 S HA -0.138 4.332 4.470 -0.000 0.000 0.238 54 S C 1.395 175.617 174.600 -0.630 0.000 0.998 54 S CA 1.132 58.682 58.200 -1.084 0.000 0.957 54 S CB 0.040 62.730 63.200 -0.849 0.000 0.764 54 S HN 0.233 nan 8.310 nan 0.000 0.514 55 E N 0.500 120.504 120.200 -0.327 0.000 2.498 55 E HA 0.256 4.605 4.350 -0.000 0.000 0.203 55 E C 0.089 176.585 176.600 -0.174 0.000 1.013 55 E CA -0.111 56.162 56.400 -0.212 0.000 0.927 55 E CB 0.260 29.869 29.700 -0.152 0.000 1.012 55 E HN 0.481 nan 8.360 nan 0.000 0.482 56 Q N -0.148 119.509 119.800 -0.238 0.000 2.312 56 Q HA 0.124 4.464 4.340 -0.000 0.000 0.236 56 Q C 1.313 177.135 176.000 -0.297 0.000 0.965 56 Q CA 0.203 55.799 55.803 -0.345 0.000 0.894 56 Q CB 1.356 29.630 28.738 -0.774 0.000 1.225 56 Q HN 0.195 nan 8.270 nan 0.000 0.478 57 S N 0.539 116.124 115.700 -0.192 0.000 2.399 57 S HA -0.198 4.272 4.470 -0.000 0.000 0.231 57 S C 1.545 176.149 174.600 0.006 0.000 1.022 57 S CA 1.589 59.763 58.200 -0.043 0.000 0.983 57 S CB -0.526 62.696 63.200 0.037 0.000 0.803 57 S HN 0.696 nan 8.310 nan 0.000 0.480 58 Y N -0.650 119.699 120.300 0.081 0.000 2.490 58 Y HA 0.417 4.967 4.550 -0.000 0.000 0.281 58 Y C 1.673 177.605 175.900 0.054 0.000 1.174 58 Y CA -1.177 56.949 58.100 0.042 0.000 1.295 58 Y CB -0.905 37.557 38.460 0.003 0.000 1.062 58 Y HN 0.191 nan 8.280 nan 0.000 0.522 59 F N 2.355 122.188 119.950 -0.195 0.000 2.043 59 F HA -0.311 4.216 4.527 -0.000 0.000 0.297 59 F C 1.929 177.725 175.800 -0.006 0.000 1.121 59 F CA 2.265 60.214 58.000 -0.085 0.000 1.199 59 F CB -0.326 38.612 39.000 -0.104 0.000 0.968 59 F HN 0.056 nan 8.300 nan 0.000 0.478 60 N N 0.687 119.378 118.700 -0.015 0.000 2.120 60 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 60 N C 1.424 176.866 175.510 -0.113 0.000 1.024 60 N CA 1.687 54.670 53.050 -0.111 0.000 0.852 60 N CB -0.770 37.734 38.487 0.029 0.000 1.003 60 N HN 0.379 nan 8.380 nan 0.000 0.424 61 D N 0.445 120.826 120.400 -0.031 0.000 2.144 61 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 61 D C 1.615 177.902 176.300 -0.020 0.000 0.984 61 D CA 0.569 54.563 54.000 -0.009 0.000 0.834 61 D CB -0.477 40.339 40.800 0.025 0.000 0.955 61 D HN 0.376 nan 8.370 nan 0.000 0.465 62 N N 0.326 118.993 118.700 -0.055 0.000 2.142 62 N HA -0.129 4.610 4.740 -0.000 0.000 0.186 62 N C 1.662 177.064 175.510 -0.181 0.000 1.023 62 N CA 1.000 53.983 53.050 -0.111 0.000 0.852 62 N CB -0.045 38.325 38.487 -0.196 0.000 0.998 62 N HN 0.133 nan 8.380 nan 0.000 0.424 63 C N 1.042 120.152 119.300 -0.318 0.000 2.429 63 C HA -0.056 4.404 4.460 -0.000 0.000 0.277 63 C C 2.236 177.127 174.990 -0.166 0.000 1.262 63 C CA 0.313 59.155 59.018 -0.294 0.000 1.733 63 C CB -1.052 26.425 27.740 -0.439 0.000 2.010 63 C HN 0.501 nan 8.230 nan 0.000 0.483 64 D N 0.157 120.490 120.400 -0.112 0.000 2.123 64 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 64 D C 1.744 178.032 176.300 -0.020 0.000 0.992 64 D CA 1.216 55.182 54.000 -0.056 0.000 0.833 64 D CB -0.591 40.195 40.800 -0.022 0.000 0.954 64 D HN 0.601 nan 8.370 nan 0.000 0.455 65 F N 0.918 120.801 119.950 -0.111 0.000 2.095 65 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 65 F C 2.148 177.896 175.800 -0.088 0.000 1.104 65 F CA 1.158 59.103 58.000 -0.092 0.000 1.232 65 F CB -0.047 38.892 39.000 -0.101 0.000 0.987 65 F HN -0.194 nan 8.300 nan 0.000 0.475 66 M N -0.075 119.266 119.600 -0.432 0.000 2.460 66 M HA -0.062 4.418 4.480 -0.000 0.000 0.263 66 M C 1.630 177.706 176.300 -0.373 0.000 1.071 66 M CA 0.715 55.712 55.300 -0.505 0.000 1.096 66 M CB -0.723 31.752 32.600 -0.209 0.000 1.408 66 M HN 0.146 nan 8.290 nan 0.000 0.463 67 V N -0.188 119.559 119.914 -0.278 0.000 3.578 67 V HA -0.003 4.117 4.120 -0.000 0.000 0.290 67 V C 1.926 177.908 176.094 -0.187 0.000 1.376 67 V CA 0.903 63.080 62.300 -0.205 0.000 1.083 67 V CB -0.055 31.682 31.823 -0.144 0.000 0.911 67 V HN 0.510 nan 8.190 nan 0.000 0.433 68 S N -0.381 115.187 115.700 -0.220 0.000 2.561 68 S HA 0.334 4.804 4.470 -0.000 0.000 0.225 68 S C 0.847 175.370 174.600 -0.129 0.000 0.977 68 S CA 0.616 58.737 58.200 -0.131 0.000 0.926 68 S CB 0.352 63.521 63.200 -0.052 0.000 0.769 68 S HN 0.631 nan 8.310 nan 0.000 0.533 69 G N 0.406 109.085 108.800 -0.202 0.000 2.489 69 G HA2 0.551 4.511 3.960 -0.000 0.000 0.305 69 G HA3 0.551 4.511 3.960 -0.000 0.000 0.305 69 G C -3.577 171.128 174.900 -0.324 0.000 1.311 69 G CA -1.132 43.852 45.100 -0.193 0.000 0.813 69 G HN 0.103 nan 8.290 nan 0.000 0.480 70 P HA 0.548 nan 4.420 nan 0.000 0.274 70 P C -0.406 176.427 177.300 -0.779 0.000 1.246 70 P CA -0.284 62.331 63.100 -0.809 0.000 0.795 70 P CB 0.861 31.831 31.700 -1.217 0.000 1.006 71 I N -2.844 117.376 120.570 -0.582 0.000 2.894 71 I HA 0.611 4.781 4.170 -0.000 0.000 0.302 71 I C -1.231 174.902 176.117 0.027 0.000 1.188 71 I CA -1.239 59.954 61.300 -0.178 0.000 1.014 71 I CB 2.197 40.057 38.000 -0.232 0.000 1.242 71 I HN 0.067 nan 8.210 nan 0.000 0.430 72 I N 3.468 124.196 120.570 0.264 0.000 2.404 72 I HA 0.411 4.580 4.170 -0.000 0.000 0.293 72 I C -0.072 176.106 176.117 0.102 0.000 0.992 72 I CA -0.450 61.016 61.300 0.276 0.000 1.149 72 I CB 2.176 40.397 38.000 0.368 0.000 1.315 72 I HN 0.790 nan 8.210 nan 0.000 0.446 73 S N 7.074 122.848 115.700 0.123 0.000 2.489 73 S HA 0.818 5.288 4.470 -0.000 0.000 0.291 73 S C -0.649 174.126 174.600 0.292 0.000 1.151 73 S CA -0.655 57.554 58.200 0.015 0.000 1.082 73 S CB 1.409 64.508 63.200 -0.168 0.000 1.019 73 S HN 0.455 nan 8.310 nan 0.000 0.492 74 I N 2.025 122.713 120.570 0.196 0.000 2.569 74 I HA 0.356 4.525 4.170 -0.000 0.000 0.290 74 I C -1.107 174.948 176.117 -0.104 0.000 1.088 74 I CA -1.154 60.135 61.300 -0.018 0.000 1.047 74 I CB 2.404 40.208 38.000 -0.327 0.000 1.237 74 I HN 0.403 nan 8.210 nan 0.000 0.421 75 V N 6.116 125.831 119.914 -0.332 0.000 2.383 75 V HA 0.344 4.464 4.120 -0.000 0.000 0.275 75 V C -0.686 175.235 176.094 -0.288 0.000 1.036 75 V CA -0.422 61.715 62.300 -0.271 0.000 0.889 75 V CB 0.703 32.294 31.823 -0.387 0.000 0.985 75 V HN 0.436 nan 8.190 nan 0.000 0.459 76 Y N 2.737 123.007 120.300 -0.050 0.000 2.419 76 Y HA 0.592 5.142 4.550 -0.000 0.000 0.328 76 Y C 0.395 176.294 175.900 -0.002 0.000 1.162 76 Y CA -0.466 57.622 58.100 -0.019 0.000 1.174 76 Y CB 1.772 40.202 38.460 -0.051 0.000 1.228 76 Y HN 0.625 nan 8.280 nan 0.000 0.473 77 E N 0.971 121.331 120.200 0.267 0.000 2.293 77 E HA 0.713 5.063 4.350 -0.000 0.000 0.270 77 E C -0.878 175.927 176.600 0.341 0.000 0.879 77 E CA -0.669 55.856 56.400 0.209 0.000 0.756 77 E CB 2.062 31.832 29.700 0.117 0.000 1.208 77 E HN 0.860 nan 8.360 nan 0.000 0.428 78 G N 1.151 110.147 108.800 0.328 0.000 2.313 78 G HA2 0.106 4.066 3.960 -0.000 0.000 0.296 78 G HA3 0.106 4.066 3.960 -0.000 0.000 0.296 78 G C -1.087 173.989 174.900 0.295 0.000 1.356 78 G CA -0.738 44.559 45.100 0.328 0.000 0.833 78 G HN 0.400 nan 8.290 nan 0.000 0.552 79 T N 1.086 115.747 114.554 0.177 0.000 2.831 79 T HA 0.344 4.694 4.350 -0.000 0.000 0.291 79 T C 0.695 175.532 174.700 0.229 0.000 0.981 79 T CA 1.792 63.976 62.100 0.140 0.000 1.174 79 T CB 0.599 69.498 68.868 0.051 0.000 0.929 79 T HN 1.191 nan 8.240 nan 0.000 0.532 80 D N 1.635 122.126 120.400 0.152 0.000 2.945 80 D HA -0.251 4.389 4.640 -0.000 0.000 0.225 80 D C 1.231 177.596 176.300 0.108 0.000 1.158 80 D CA 0.883 54.953 54.000 0.117 0.000 0.805 80 D CB -1.117 39.747 40.800 0.106 0.000 1.098 80 D HN 0.697 nan 8.370 nan 0.000 0.426 81 A N -0.269 122.611 122.820 0.100 0.000 1.940 81 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 81 A C 2.433 179.855 177.584 -0.270 0.000 1.176 81 A CA 1.603 53.520 52.037 -0.200 0.000 0.631 81 A CB -0.435 18.471 19.000 -0.156 0.000 0.814 81 A HN 0.558 nan 8.150 nan 0.000 0.446 82 I N -1.129 119.375 120.570 -0.109 0.000 2.133 82 I HA -0.213 3.957 4.170 -0.000 0.000 0.238 82 I C 2.870 178.932 176.117 -0.093 0.000 1.074 82 I CA 1.607 62.852 61.300 -0.092 0.000 1.342 82 I CB -0.401 37.580 38.000 -0.033 0.000 1.053 82 I HN 0.418 nan 8.210 nan 0.000 0.404 83 S N 0.638 116.308 115.700 -0.051 0.000 2.356 83 S HA -0.169 4.301 4.470 -0.000 0.000 0.223 83 S C 2.140 176.712 174.600 -0.046 0.000 1.032 83 S CA 1.297 59.477 58.200 -0.033 0.000 1.005 83 S CB -0.083 63.116 63.200 -0.001 0.000 0.867 83 S HN 0.219 nan 8.310 nan 0.000 0.449 84 K N 0.797 121.171 120.400 -0.043 0.000 2.057 84 K HA 0.046 4.366 4.320 -0.000 0.000 0.207 84 K C 2.077 178.609 176.600 -0.113 0.000 1.049 84 K CA 1.237 57.522 56.287 -0.003 0.000 0.931 84 K CB -0.557 32.065 32.500 0.204 0.000 0.714 84 K HN 0.498 nan 8.250 nan 0.000 0.440 85 I N 0.585 120.968 120.570 -0.311 0.000 2.439 85 I HA -0.178 3.992 4.170 -0.000 0.000 0.251 85 I C 2.621 178.627 176.117 -0.185 0.000 1.139 85 I CA 0.517 61.617 61.300 -0.334 0.000 1.438 85 I CB -0.142 37.550 38.000 -0.513 0.000 1.085 85 I HN 0.072 nan 8.210 nan 0.000 0.427 86 R N 1.310 121.723 120.500 -0.145 0.000 2.083 86 R HA -0.128 4.212 4.340 -0.000 0.000 0.237 86 R C 2.330 178.595 176.300 -0.059 0.000 1.137 86 R CA 1.572 57.616 56.100 -0.094 0.000 0.951 86 R CB -0.415 29.845 30.300 -0.067 0.000 0.851 86 R HN 0.357 nan 8.270 nan 0.000 0.434 87 R N -0.008 120.464 120.500 -0.046 0.000 2.096 87 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 87 R C 2.232 178.519 176.300 -0.022 0.000 1.127 87 R CA 0.864 56.951 56.100 -0.022 0.000 0.968 87 R CB -0.394 29.902 30.300 -0.006 0.000 0.861 87 R HN 0.075 nan 8.270 nan 0.000 0.440 88 L N 1.581 122.783 121.223 -0.035 0.000 2.046 88 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 88 L C 2.526 179.375 176.870 -0.035 0.000 1.077 88 L CA 1.730 56.551 54.840 -0.032 0.000 0.747 88 L CB -0.754 41.276 42.059 -0.049 0.000 0.896 88 L HN 0.196 nan 8.230 nan 0.000 0.432 89 Q N -0.721 119.050 119.800 -0.049 0.000 2.061 89 Q HA -0.042 4.298 4.340 -0.000 0.000 0.204 89 Q C 1.352 177.344 176.000 -0.015 0.000 0.984 89 Q CA 1.330 57.113 55.803 -0.033 0.000 0.846 89 Q CB -0.210 28.501 28.738 -0.045 0.000 0.902 89 Q HN 0.580 nan 8.270 nan 0.000 0.421 90 G N 1.115 109.907 108.800 -0.014 0.000 2.564 90 G HA2 -0.381 3.578 3.960 -0.000 0.000 0.273 90 G HA3 -0.381 3.578 3.960 -0.000 0.000 0.273 90 G C -0.382 174.520 174.900 0.003 0.000 1.242 90 G CA 0.276 45.374 45.100 -0.004 0.000 0.951 90 G HN 0.816 nan 8.290 nan 0.000 0.564 91 N N -1.512 117.190 118.700 0.003 0.000 2.732 91 N HA 0.545 5.285 4.740 -0.000 0.000 0.259 91 N C 1.044 176.554 175.510 -0.001 0.000 1.402 91 N CA -0.300 52.753 53.050 0.004 0.000 0.829 91 N CB 0.572 39.063 38.487 0.007 0.000 1.495 91 N HN 1.386 nan 8.380 nan 0.000 0.511 92 I N -2.333 118.233 120.570 -0.005 0.000 3.083 92 I HA 0.021 4.191 4.170 -0.000 0.000 0.273 92 I C 0.538 176.649 176.117 -0.009 0.000 1.297 92 I CA 0.935 62.229 61.300 -0.010 0.000 1.452 92 I CB -0.355 37.634 38.000 -0.019 0.000 1.078 92 I HN 0.387 nan 8.210 nan 0.000 0.484 93 L N 0.674 121.893 121.223 -0.006 0.000 2.375 93 L HA 0.131 4.471 4.340 -0.000 0.000 0.215 93 L C 0.436 177.304 176.870 -0.003 0.000 1.108 93 L CA 0.448 55.285 54.840 -0.005 0.000 0.830 93 L CB -0.135 41.922 42.059 -0.003 0.000 0.959 93 L HN 0.203 nan 8.230 nan 0.000 0.457 94 T N 1.262 115.814 114.554 -0.002 0.000 2.929 94 T HA 0.327 4.677 4.350 -0.000 0.000 0.331 94 T C -2.424 172.275 174.700 -0.002 0.000 1.120 94 T CA -1.384 60.715 62.100 -0.001 0.000 0.973 94 T CB 1.096 69.964 68.868 -0.000 0.000 1.036 94 T HN -0.176 nan 8.240 nan 0.000 0.502 95 P HA 0.321 nan 4.420 nan 0.000 0.269 95 P C 1.190 178.489 177.300 -0.002 0.000 1.215 95 P CA 0.703 63.801 63.100 -0.003 0.000 0.780 95 P CB 0.475 32.174 31.700 -0.003 0.000 0.898 96 G N 0.403 109.202 108.800 -0.003 0.000 2.234 96 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.235 96 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.235 96 G C 0.347 175.246 174.900 -0.003 0.000 0.997 96 G CA 0.350 45.449 45.100 -0.002 0.000 0.623 96 G HN 0.859 nan 8.290 nan 0.000 0.514 97 T N -1.208 113.344 114.554 -0.004 0.000 2.936 97 T HA 0.745 5.095 4.350 -0.000 0.000 0.282 97 T C 1.681 176.377 174.700 -0.006 0.000 1.003 97 T CA -0.162 61.934 62.100 -0.005 0.000 1.005 97 T CB 1.769 70.634 68.868 -0.005 0.000 1.097 97 T HN 0.203 nan 8.240 nan 0.000 0.532 98 I N 0.435 121.000 120.570 -0.009 0.000 2.127 98 I HA -0.154 4.016 4.170 -0.000 0.000 0.241 98 I C 3.091 179.207 176.117 -0.002 0.000 1.075 98 I CA 1.395 62.691 61.300 -0.007 0.000 1.334 98 I CB -0.334 37.660 38.000 -0.009 0.000 1.040 98 I HN 0.656 nan 8.210 nan 0.000 0.405 99 R N 0.539 121.039 120.500 0.000 0.000 2.092 99 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 99 R C 2.434 178.732 176.300 -0.002 0.000 1.119 99 R CA 1.253 57.354 56.100 0.002 0.000 0.970 99 R CB -0.681 29.622 30.300 0.006 0.000 0.864 99 R HN 0.474 nan 8.270 nan 0.000 0.440 100 G N 1.148 109.946 108.800 -0.003 0.000 2.440 100 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 100 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 100 G C 0.843 175.740 174.900 -0.005 0.000 1.154 100 G CA 1.024 46.122 45.100 -0.004 0.000 0.767 100 G HN 0.217 nan 8.290 nan 0.000 0.552 101 D N -0.255 120.142 120.400 -0.004 0.000 2.240 101 D HA 0.095 4.735 4.640 -0.000 0.000 0.206 101 D C 2.344 178.641 176.300 -0.004 0.000 0.963 101 D CA 0.493 54.490 54.000 -0.004 0.000 0.863 101 D CB 0.260 41.058 40.800 -0.004 0.000 0.973 101 D HN 0.352 nan 8.370 nan 0.000 0.501 102 L N -0.806 120.415 121.223 -0.003 0.000 2.840 102 L HA 0.418 4.758 4.340 -0.000 0.000 0.249 102 L C 0.599 177.468 176.870 -0.002 0.000 1.119 102 L CA -0.152 54.687 54.840 -0.002 0.000 0.930 102 L CB 0.694 42.753 42.059 -0.001 0.000 1.295 102 L HN -0.168 nan 8.230 nan 0.000 0.534 103 A N 0.172 122.990 122.820 -0.004 0.000 2.384 103 A HA 0.678 4.997 4.320 -0.000 0.000 0.312 103 A C -0.464 177.109 177.584 -0.019 0.000 1.113 103 A CA -0.247 51.785 52.037 -0.010 0.000 0.779 103 A CB 1.298 20.295 19.000 -0.005 0.000 1.307 103 A HN 0.091 nan 8.150 nan 0.000 0.436 104 N N 0.114 118.796 118.700 -0.030 0.000 2.577 104 N HA 0.231 4.971 4.740 -0.000 0.000 0.285 104 N C -1.693 173.785 175.510 -0.053 0.000 1.658 104 N CA -0.032 52.998 53.050 -0.035 0.000 0.865 104 N CB 0.481 38.951 38.487 -0.027 0.000 1.419 104 N HN 0.724 nan 8.380 nan 0.000 0.495 105 D N -0.807 119.551 120.400 -0.070 0.000 2.661 105 D HA 0.291 4.931 4.640 -0.000 0.000 0.228 105 D C 0.527 176.758 176.300 -0.115 0.000 1.210 105 D CA -0.620 53.318 54.000 -0.103 0.000 0.826 105 D CB 1.609 42.322 40.800 -0.145 0.000 1.542 105 D HN 0.027 nan 8.370 nan 0.000 0.447 106 I N 1.857 122.347 120.570 -0.132 0.000 2.546 106 I HA -0.003 4.167 4.170 -0.000 0.000 0.255 106 I C 1.802 177.798 176.117 -0.202 0.000 1.163 106 I CA 0.952 62.163 61.300 -0.149 0.000 1.457 106 I CB 0.132 38.040 38.000 -0.153 0.000 1.092 106 I HN 0.368 nan 8.210 nan 0.000 0.434 107 R N 0.483 120.829 120.500 -0.257 0.000 2.119 107 R HA 0.120 4.460 4.340 -0.000 0.000 0.202 107 R C 0.301 176.329 176.300 -0.453 0.000 1.114 107 R CA -0.026 55.866 56.100 -0.347 0.000 1.089 107 R CB 0.223 30.281 30.300 -0.403 0.000 1.000 107 R HN 0.230 nan 8.270 nan 0.000 0.487 108 E N 2.609 122.479 120.200 -0.551 0.000 1.802 108 E HA 0.021 4.371 4.350 -0.000 0.000 0.265 108 E C -0.790 175.717 176.600 -0.156 0.000 1.168 108 E CA -0.113 55.963 56.400 -0.540 0.000 1.033 108 E CB 0.384 29.780 29.700 -0.508 0.000 1.095 108 E HN 0.395 nan 8.360 nan 0.000 0.436 109 N N 3.198 121.878 118.700 -0.033 0.000 2.365 109 N HA 0.109 4.849 4.740 -0.000 0.000 0.257 109 N C 0.655 176.214 175.510 0.080 0.000 1.287 109 N CA -0.376 52.684 53.050 0.016 0.000 0.882 109 N CB 0.127 38.616 38.487 0.003 0.000 1.250 109 N HN 0.429 nan 8.380 nan 0.000 0.507 110 L N -1.760 119.544 121.223 0.136 0.000 3.570 110 L HA -0.265 4.075 4.340 -0.000 0.000 0.382 110 L C -0.044 176.898 176.870 0.120 0.000 0.698 110 L CA 1.667 56.582 54.840 0.124 0.000 2.990 110 L CB -1.030 41.069 42.059 0.065 0.000 0.731 110 L HN 0.465 nan 8.230 nan 0.000 0.725 111 I N -1.264 119.377 120.570 0.119 0.000 2.722 111 I HA 0.448 4.618 4.170 -0.000 0.000 0.292 111 I C -0.857 175.356 176.117 0.161 0.000 1.267 111 I CA -0.658 60.709 61.300 0.111 0.000 1.036 111 I CB 1.968 40.003 38.000 0.058 0.000 1.281 111 I HN 0.165 nan 8.210 nan 0.000 0.423 112 H N 6.448 125.563 119.070 0.075 0.000 2.469 112 H HA 0.864 5.420 4.556 -0.000 0.000 0.342 112 H C -1.356 174.022 175.328 0.083 0.000 1.115 112 H CA -0.187 55.923 56.048 0.104 0.000 1.204 112 H CB 1.857 31.702 29.762 0.138 0.000 1.492 112 H HN 0.727 nan 8.280 nan 0.000 0.499 113 A N 3.556 125.986 122.820 -0.649 0.000 2.371 113 A HA 0.500 4.820 4.320 -0.000 0.000 0.311 113 A C -0.431 176.746 177.584 -0.678 0.000 1.068 113 A CA -0.790 50.936 52.037 -0.518 0.000 0.744 113 A CB 1.057 19.915 19.000 -0.238 0.000 1.239 113 A HN 0.799 nan 8.150 nan 0.000 0.435 114 S N 1.177 116.682 115.700 -0.325 0.000 2.573 114 S HA 0.056 4.526 4.470 -0.000 0.000 0.297 114 S C 0.802 175.368 174.600 -0.057 0.000 1.280 114 S CA 0.795 58.953 58.200 -0.068 0.000 1.061 114 S CB 0.445 63.671 63.200 0.044 0.000 0.812 114 S HN 0.833 nan 8.310 nan 0.000 0.500 115 D N 0.028 120.442 120.400 0.024 0.000 2.354 115 D HA 0.069 4.709 4.640 -0.000 0.000 0.209 115 D C 0.543 176.855 176.300 0.021 0.000 1.015 115 D CA 0.194 54.209 54.000 0.025 0.000 0.867 115 D CB 0.038 40.880 40.800 0.069 0.000 0.933 115 D HN 0.444 nan 8.370 nan 0.000 0.520 116 S N -1.659 114.055 115.700 0.024 0.000 2.643 116 S HA 0.292 4.762 4.470 -0.000 0.000 0.270 116 S C 0.468 175.081 174.600 0.022 0.000 1.166 116 S CA -0.870 57.342 58.200 0.020 0.000 0.815 116 S CB 1.382 64.595 63.200 0.023 0.000 1.139 116 S HN -0.105 nan 8.310 nan 0.000 0.472 117 E N 0.859 121.071 120.200 0.019 0.000 2.085 117 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 117 E C 0.891 177.507 176.600 0.026 0.000 0.994 117 E CA 1.807 58.220 56.400 0.022 0.000 0.801 117 E CB -0.269 29.443 29.700 0.020 0.000 0.743 117 E HN 0.621 nan 8.360 nan 0.000 0.453 118 D N 0.620 121.033 120.400 0.022 0.000 2.084 118 D HA -0.117 4.523 4.640 -0.000 0.000 0.194 118 D C 2.161 178.475 176.300 0.024 0.000 0.990 118 D CA 1.031 55.043 54.000 0.020 0.000 0.826 118 D CB -0.279 40.529 40.800 0.013 0.000 0.971 118 D HN -0.006 nan 8.370 nan 0.000 0.453 119 S N 0.862 116.578 115.700 0.027 0.000 2.365 119 S HA -0.189 4.281 4.470 -0.000 0.000 0.225 119 S C 2.193 176.828 174.600 0.058 0.000 1.039 119 S CA 1.388 59.609 58.200 0.035 0.000 1.033 119 S CB -0.307 62.925 63.200 0.054 0.000 0.887 119 S HN 0.386 nan 8.310 nan 0.000 0.447 120 A N 1.026 123.884 122.820 0.064 0.000 1.883 120 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 120 A C 2.362 180.001 177.584 0.092 0.000 1.186 120 A CA 1.770 53.857 52.037 0.084 0.000 0.624 120 A CB -1.034 18.000 19.000 0.057 0.000 0.822 120 A HN 0.349 nan 8.150 nan 0.000 0.444 121 V N 0.579 120.532 119.914 0.065 0.000 2.287 121 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 121 V C 2.421 178.558 176.094 0.072 0.000 1.053 121 V CA 2.513 64.852 62.300 0.064 0.000 1.027 121 V CB -0.853 30.996 31.823 0.043 0.000 0.646 121 V HN 0.666 nan 8.190 nan 0.000 0.447 122 D N 0.041 120.473 120.400 0.053 0.000 2.084 122 D HA -0.184 4.456 4.640 -0.000 0.000 0.194 122 D C 2.212 178.551 176.300 0.066 0.000 0.990 122 D CA 1.775 55.796 54.000 0.035 0.000 0.826 122 D CB -0.102 40.697 40.800 0.000 0.000 0.971 122 D HN 0.574 nan 8.370 nan 0.000 0.453 123 E N -0.251 120.012 120.200 0.106 0.000 2.077 123 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 123 E C 2.467 179.305 176.600 0.396 0.000 0.989 123 E CA 0.600 57.145 56.400 0.240 0.000 0.800 123 E CB -0.059 29.808 29.700 0.279 0.000 0.746 123 E HN 0.386 nan 8.360 nan 0.000 0.452 124 I N 0.902 121.667 120.570 0.324 0.000 2.194 124 I HA -0.320 3.850 4.170 -0.000 0.000 0.246 124 I C 2.661 178.987 176.117 0.349 0.000 1.093 124 I CA 1.123 62.652 61.300 0.381 0.000 1.355 124 I CB -0.333 37.802 38.000 0.225 0.000 1.046 124 I HN 0.095 nan 8.210 nan 0.000 0.413 125 S N 0.777 116.597 115.700 0.200 0.000 2.399 125 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 125 S C 1.994 176.633 174.600 0.065 0.000 1.022 125 S CA 1.080 59.357 58.200 0.129 0.000 0.983 125 S CB -0.304 62.938 63.200 0.070 0.000 0.803 125 S HN 0.331 nan 8.310 nan 0.000 0.480 126 I N -0.620 119.956 120.570 0.011 0.000 2.202 126 I HA -0.130 4.040 4.170 -0.000 0.000 0.242 126 I C 1.956 177.858 176.117 -0.358 0.000 1.091 126 I CA 1.379 62.536 61.300 -0.237 0.000 1.368 126 I CB -0.298 37.468 38.000 -0.390 0.000 1.058 126 I HN 0.404 nan 8.210 nan 0.000 0.410 127 W N -0.520 120.794 121.300 0.024 0.000 2.640 127 W HA 0.075 4.735 4.660 -0.000 0.000 0.268 127 W C 0.576 176.860 176.519 -0.391 0.000 1.263 127 W CA 0.005 57.256 57.345 -0.158 0.000 1.344 127 W CB 0.092 29.462 29.460 -0.151 0.000 1.093 127 W HN -0.122 nan 8.180 nan 0.000 0.603 128 F N 1.304 121.438 119.950 0.305 0.000 2.523 128 F HA 0.332 4.859 4.527 -0.000 0.000 0.322 128 F C -1.800 174.074 175.800 0.123 0.000 1.361 128 F CA -2.361 55.764 58.000 0.208 0.000 1.151 128 F CB -0.573 38.536 39.000 0.182 0.000 1.391 128 F HN -0.371 nan 8.300 nan 0.000 0.566 129 P HA 0.000 nan 4.420 nan 0.000 0.216 129 P CA 0.000 63.167 63.100 0.111 0.000 0.800 129 P CB 0.000 31.731 31.700 0.051 0.000 0.726