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 3ieq_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGHSDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFXXXXXXX XXXDSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVR 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 0.000 176.341 176.300 0.069 0.000 1.140 1 M CA 0.000 55.340 55.300 0.066 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 D N 2.075 122.416 120.400 -0.099 0.000 2.563 2 D HA 0.343 4.983 4.640 -0.000 0.000 0.222 2 D C -1.250 175.027 176.300 -0.038 0.000 1.145 2 D CA 0.280 54.273 54.000 -0.011 0.000 1.001 2 D CB -0.242 40.550 40.800 -0.014 0.000 1.049 2 D HN 0.245 nan 8.370 nan 0.000 0.515 3 F N 2.076 122.077 119.950 0.085 0.000 2.418 3 F HA 0.431 4.958 4.527 -0.000 0.000 0.341 3 F C 1.275 177.121 175.800 0.076 0.000 1.120 3 F CA -0.138 57.912 58.000 0.083 0.000 1.232 3 F CB 0.776 39.806 39.000 0.049 0.000 1.175 3 F HN -0.076 nan 8.300 nan 0.000 0.569 4 R N 2.916 123.551 120.500 0.225 0.000 2.698 4 R HA 0.589 4.929 4.340 -0.000 0.000 0.275 4 R C -1.027 175.313 176.300 0.067 0.000 1.001 4 R CA -0.888 55.270 56.100 0.097 0.000 0.896 4 R CB 1.939 32.222 30.300 -0.029 0.000 1.218 4 R HN 0.770 nan 8.270 nan 0.000 0.462 5 I N -2.106 118.485 120.570 0.036 0.000 2.648 5 I HA 0.915 5.085 4.170 -0.000 0.000 0.304 5 I C 0.098 176.210 176.117 -0.007 0.000 1.009 5 I CA -0.941 60.370 61.300 0.019 0.000 1.114 5 I CB 2.518 40.534 38.000 0.026 0.000 1.293 5 I HN 0.528 nan 8.210 nan 0.000 0.449 6 G N 3.193 111.988 108.800 -0.007 0.000 2.612 6 G HA2 0.649 4.609 3.960 -0.000 0.000 0.298 6 G HA3 0.649 4.609 3.960 -0.000 0.000 0.298 6 G C -1.690 173.219 174.900 0.015 0.000 1.336 6 G CA -0.636 44.462 45.100 -0.004 0.000 0.953 6 G HN 0.826 nan 8.290 nan 0.000 0.482 7 Q N -0.401 119.417 119.800 0.030 0.000 2.372 7 Q HA 0.780 5.120 4.340 -0.000 0.000 0.273 7 Q C -0.384 175.659 176.000 0.072 0.000 1.078 7 Q CA -0.954 54.877 55.803 0.046 0.000 0.806 7 Q CB 2.183 30.946 28.738 0.042 0.000 1.332 7 Q HN 0.926 nan 8.270 nan 0.000 0.435 8 G N 0.813 109.668 108.800 0.091 0.000 2.571 8 G HA2 0.580 4.540 3.960 -0.000 0.000 0.304 8 G HA3 0.580 4.540 3.960 -0.000 0.000 0.304 8 G C -2.285 172.725 174.900 0.183 0.000 1.314 8 G CA -0.860 44.315 45.100 0.125 0.000 0.975 8 G HN 0.619 nan 8.290 nan 0.000 0.485 9 Y N 1.041 121.373 120.300 0.052 0.000 2.470 9 Y HA 0.644 5.195 4.550 0.000 0.000 0.341 9 Y C -1.712 174.221 175.900 0.056 0.000 1.021 9 Y CA -0.885 57.243 58.100 0.048 0.000 1.025 9 Y CB 2.745 41.226 38.460 0.036 0.000 1.266 9 Y HN 0.635 nan 8.280 nan 0.000 0.448 10 D N 3.310 123.313 120.400 -0.662 0.000 2.655 10 D HA 0.597 5.237 4.640 -0.000 0.000 0.229 10 D C -2.054 173.826 176.300 -0.700 0.000 1.229 10 D CA -0.281 53.380 54.000 -0.565 0.000 0.807 10 D CB 2.679 43.412 40.800 -0.112 0.000 1.514 10 D HN 0.547 nan 8.370 nan 0.000 0.444 11 V N 2.819 122.410 119.914 -0.538 0.000 2.932 11 V HA 0.571 4.691 4.120 -0.000 0.000 0.307 11 V C -1.779 174.070 176.094 -0.409 0.000 1.147 11 V CA -0.324 61.779 62.300 -0.329 0.000 0.951 11 V CB 2.103 33.821 31.823 -0.175 0.000 1.031 11 V HN 0.713 nan 8.190 nan 0.000 0.426 12 H N 3.732 122.780 119.070 -0.036 0.000 2.851 12 H HA 0.441 4.997 4.556 0.000 0.000 0.372 12 H C -0.940 174.385 175.328 -0.005 0.000 1.158 12 H CA -0.642 55.397 56.048 -0.016 0.000 1.159 12 H CB 2.296 32.050 29.762 -0.013 0.000 1.757 12 H HN 0.667 nan 8.280 nan 0.000 0.546 13 Q N 1.829 121.703 119.800 0.122 0.000 2.364 13 Q HA 0.184 4.524 4.340 -0.000 0.000 0.267 13 Q C -0.112 175.942 176.000 0.090 0.000 0.999 13 Q CA -0.075 55.774 55.803 0.077 0.000 0.886 13 Q CB 1.297 30.063 28.738 0.048 0.000 1.243 13 Q HN 0.321 nan 8.270 nan 0.000 0.415 14 L N 3.282 124.558 121.223 0.088 0.000 2.260 14 L HA 0.356 4.696 4.340 -0.000 0.000 0.289 14 L C -0.121 176.796 176.870 0.079 0.000 1.057 14 L CA -0.623 54.276 54.840 0.098 0.000 0.811 14 L CB 0.942 43.086 42.059 0.140 0.000 1.184 14 L HN 0.400 nan 8.230 nan 0.000 0.429 15 V N 2.076 122.028 119.914 0.062 0.000 3.040 15 V HA 0.708 4.828 4.120 -0.000 0.000 0.312 15 V C -2.717 173.392 176.094 0.024 0.000 1.115 15 V CA -2.607 59.715 62.300 0.038 0.000 0.998 15 V CB 1.875 33.716 31.823 0.029 0.000 1.042 15 V HN 0.406 nan 8.190 nan 0.000 0.433 16 P HA 0.372 nan 4.420 nan 0.000 0.270 16 P C 0.876 178.174 177.300 -0.004 0.000 1.223 16 P CA 1.636 64.731 63.100 -0.008 0.000 0.785 16 P CB 0.764 32.455 31.700 -0.014 0.000 0.923 17 G N 0.066 108.860 108.800 -0.011 0.000 2.179 17 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.257 17 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.257 17 G C 0.052 174.949 174.900 -0.004 0.000 1.010 17 G CA -0.184 44.911 45.100 -0.008 0.000 0.736 17 G HN 0.550 nan 8.290 nan 0.000 0.513 18 R N 0.023 120.523 120.500 0.000 0.000 2.686 18 R HA 0.453 4.793 4.340 -0.000 0.000 0.286 18 R C -2.568 173.734 176.300 0.004 0.000 0.969 18 R CA -1.760 54.339 56.100 -0.001 0.000 0.898 18 R CB 2.406 32.706 30.300 0.001 0.000 1.183 18 R HN 0.126 nan 8.270 nan 0.000 0.456 19 P HA 0.075 nan 4.420 nan 0.000 0.275 19 P C -0.562 176.730 177.300 -0.013 0.000 1.228 19 P CA -0.582 62.514 63.100 -0.008 0.000 0.786 19 P CB 0.791 32.478 31.700 -0.021 0.000 0.927 20 L N 4.525 125.745 121.223 -0.005 0.000 2.268 20 L HA 0.370 4.710 4.340 -0.000 0.000 0.289 20 L C -0.473 176.348 176.870 -0.082 0.000 1.064 20 L CA -0.130 54.690 54.840 -0.033 0.000 0.824 20 L CB -0.643 41.410 42.059 -0.010 0.000 1.202 20 L HN 0.226 nan 8.230 nan 0.000 0.433 21 I N 6.768 127.280 120.570 -0.096 0.000 2.382 21 I HA 0.411 4.581 4.170 -0.000 0.000 0.286 21 I C -0.647 175.394 176.117 -0.127 0.000 1.002 21 I CA -0.328 60.907 61.300 -0.108 0.000 1.135 21 I CB 1.315 39.257 38.000 -0.097 0.000 1.288 21 I HN 0.462 nan 8.210 nan 0.000 0.448 22 I N 4.792 125.288 120.570 -0.122 0.000 2.466 22 I HA 0.397 4.567 4.170 -0.000 0.000 0.289 22 I C 0.915 176.981 176.117 -0.086 0.000 1.026 22 I CA -0.585 60.648 61.300 -0.113 0.000 1.078 22 I CB 2.023 39.957 38.000 -0.110 0.000 1.249 22 I HN 0.808 nan 8.210 nan 0.000 0.429 23 G N 4.140 112.893 108.800 -0.078 0.000 2.341 23 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.292 23 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.292 23 G C 1.034 175.906 174.900 -0.046 0.000 1.021 23 G CA 0.785 45.853 45.100 -0.053 0.000 0.905 23 G HN 1.607 nan 8.290 nan 0.000 0.508 24 G N -3.253 105.511 108.800 -0.059 0.000 2.205 24 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.261 24 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.261 24 G C 0.440 175.313 174.900 -0.044 0.000 0.980 24 G CA 0.597 45.668 45.100 -0.048 0.000 0.632 24 G HN 1.712 nan 8.290 nan 0.000 0.533 25 V N 2.097 121.980 119.914 -0.051 0.000 2.383 25 V HA 0.491 4.611 4.120 -0.000 0.000 0.275 25 V C 0.836 176.870 176.094 -0.100 0.000 1.036 25 V CA -0.013 62.255 62.300 -0.054 0.000 0.889 25 V CB 1.350 33.156 31.823 -0.028 0.000 0.985 25 V HN 0.263 nan 8.190 nan 0.000 0.459 26 T N 7.248 121.755 114.554 -0.080 0.000 2.799 26 T HA 0.464 4.814 4.350 -0.000 0.000 0.296 26 T C -0.039 174.574 174.700 -0.144 0.000 0.947 26 T CA 0.386 62.432 62.100 -0.089 0.000 1.141 26 T CB -0.105 68.734 68.868 -0.048 0.000 0.891 26 T HN 0.402 nan 8.240 nan 0.000 0.533 27 I N 5.955 126.413 120.570 -0.187 0.000 2.404 27 I HA 0.324 4.494 4.170 -0.000 0.000 0.293 27 I C -2.198 173.871 176.117 -0.080 0.000 0.992 27 I CA -2.831 58.303 61.300 -0.276 0.000 1.149 27 I CB 1.842 39.584 38.000 -0.429 0.000 1.315 27 I HN 0.321 nan 8.210 nan 0.000 0.446 28 P HA 0.124 nan 4.420 nan 0.000 0.267 28 P C -1.400 176.001 177.300 0.168 0.000 1.209 28 P CA 0.376 63.514 63.100 0.064 0.000 0.763 28 P CB 0.126 31.868 31.700 0.071 0.000 0.816 29 Y N 1.172 121.457 120.300 -0.027 0.000 2.583 29 Y HA 0.038 4.588 4.550 -0.000 0.000 0.330 29 Y C 1.105 176.995 175.900 -0.015 0.000 1.185 29 Y CA -0.823 57.266 58.100 -0.020 0.000 1.107 29 Y CB 1.300 39.742 38.460 -0.029 0.000 1.344 29 Y HN 0.422 nan 8.280 nan 0.000 0.463 30 E N 2.602 122.466 120.200 -0.560 0.000 2.338 30 E HA -0.013 4.337 4.350 -0.000 0.000 0.197 30 E C -0.266 176.192 176.600 -0.237 0.000 1.007 30 E CA 0.990 57.174 56.400 -0.361 0.000 0.849 30 E CB 0.596 30.074 29.700 -0.370 0.000 0.774 30 E HN 0.575 nan 8.360 nan 0.000 0.506 31 R N -0.681 119.696 120.500 -0.205 0.000 2.912 31 R HA 0.682 5.022 4.340 -0.000 0.000 0.262 31 R C -0.236 176.181 176.300 0.194 0.000 1.057 31 R CA -0.321 55.806 56.100 0.046 0.000 0.981 31 R CB 2.191 32.540 30.300 0.082 0.000 1.201 31 R HN 0.111 nan 8.270 nan 0.000 0.484 32 G N 0.257 109.123 108.800 0.110 0.000 2.725 32 G HA2 0.512 4.472 3.960 -0.000 0.000 0.288 32 G HA3 0.512 4.472 3.960 -0.000 0.000 0.288 32 G C -1.372 173.550 174.900 0.036 0.000 1.399 32 G CA -0.877 44.265 45.100 0.070 0.000 0.859 32 G HN 0.264 nan 8.290 nan 0.000 0.479 33 L N 0.468 121.684 121.223 -0.012 0.000 2.305 33 L HA 0.411 4.751 4.340 -0.000 0.000 0.281 33 L C -0.164 176.670 176.870 -0.060 0.000 1.085 33 L CA -0.694 54.126 54.840 -0.033 0.000 0.813 33 L CB 1.412 43.412 42.059 -0.098 0.000 1.157 33 L HN 0.369 nan 8.230 nan 0.000 0.436 34 L N 3.161 124.382 121.223 -0.003 0.000 2.276 34 L HA 0.830 5.170 4.340 -0.000 0.000 0.286 34 L C 0.101 176.988 176.870 0.029 0.000 1.061 34 L CA 0.508 55.357 54.840 0.015 0.000 0.807 34 L CB 1.026 43.118 42.059 0.054 0.000 1.177 34 L HN 0.624 nan 8.230 nan 0.000 0.429 35 G N 1.150 109.943 108.800 -0.011 0.000 2.547 35 G HA2 0.408 4.368 3.960 -0.000 0.000 0.291 35 G HA3 0.408 4.368 3.960 -0.000 0.000 0.291 35 G C 0.085 175.006 174.900 0.035 0.000 1.471 35 G CA 0.125 45.249 45.100 0.041 0.000 0.798 35 G HN 1.003 nan 8.290 nan 0.000 0.504 36 H N -0.781 118.331 119.070 0.070 0.000 2.319 36 H HA 0.147 4.703 4.556 -0.000 0.000 0.299 36 H C 2.484 177.832 175.328 0.033 0.000 1.092 36 H CA 3.153 59.230 56.048 0.048 0.000 1.302 36 H CB -0.561 29.233 29.762 0.053 0.000 1.373 36 H HN 1.166 nan 8.280 nan 0.000 0.497 37 S N 0.736 116.464 115.700 0.048 0.000 2.401 37 S HA 0.073 4.543 4.470 -0.000 0.000 0.249 37 S C 1.207 175.809 174.600 0.004 0.000 1.237 37 S CA 0.320 58.544 58.200 0.040 0.000 1.000 37 S CB 0.259 63.517 63.200 0.096 0.000 1.013 37 S HN 0.733 nan 8.310 nan 0.000 0.494 38 D N -0.445 119.950 120.400 -0.008 0.000 2.363 38 D HA 0.188 4.828 4.640 -0.000 0.000 0.226 38 D C 0.977 177.191 176.300 -0.142 0.000 1.020 38 D CA 0.683 54.647 54.000 -0.061 0.000 0.892 38 D CB -0.890 39.875 40.800 -0.058 0.000 0.900 38 D HN 1.208 nan 8.370 nan 0.000 0.531 39 A N 0.438 123.155 122.820 -0.171 0.000 2.822 39 A HA -0.233 4.087 4.320 -0.000 0.000 0.287 39 A C 0.306 177.540 177.584 -0.583 0.000 1.479 39 A CA 0.731 52.471 52.037 -0.495 0.000 0.779 39 A CB -2.402 16.254 19.000 -0.574 0.000 1.022 39 A HN 0.407 nan 8.150 nan 0.000 0.532 40 D N 0.210 120.268 120.400 -0.571 0.000 2.383 40 D HA 0.267 4.907 4.640 -0.000 0.000 0.245 40 D C 1.270 177.214 176.300 -0.593 0.000 1.263 40 D CA 0.857 54.575 54.000 -0.469 0.000 0.936 40 D CB 0.824 41.441 40.800 -0.305 0.000 1.053 40 D HN 0.405 nan 8.370 nan 0.000 0.507 41 V N 5.255 124.998 119.914 -0.285 0.000 2.392 41 V HA -0.245 3.875 4.120 -0.000 0.000 0.249 41 V C 2.199 178.247 176.094 -0.076 0.000 1.059 41 V CA 1.514 63.776 62.300 -0.063 0.000 1.051 41 V CB -0.270 31.589 31.823 0.059 0.000 0.658 41 V HN 0.548 nan 8.190 nan 0.000 0.455 42 L N -0.426 120.741 121.223 -0.093 0.000 2.056 42 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 42 L C 2.159 179.011 176.870 -0.029 0.000 1.078 42 L CA 2.029 56.839 54.840 -0.051 0.000 0.749 42 L CB -0.527 41.501 42.059 -0.051 0.000 0.901 42 L HN 0.287 nan 8.230 nan 0.000 0.433 43 L N -1.379 119.806 121.223 -0.063 0.000 2.093 43 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 43 L C 2.509 179.457 176.870 0.130 0.000 1.085 43 L CA 1.345 56.187 54.840 0.002 0.000 0.755 43 L CB -0.916 41.131 42.059 -0.020 0.000 0.904 43 L HN 0.438 nan 8.230 nan 0.000 0.435 44 H N -0.305 118.795 119.070 0.050 0.000 2.353 44 H HA -0.141 4.415 4.556 -0.000 0.000 0.300 44 H C 2.387 177.759 175.328 0.073 0.000 1.090 44 H CA 0.767 56.870 56.048 0.091 0.000 1.327 44 H CB 0.087 29.927 29.762 0.131 0.000 1.383 44 H HN 0.398 nan 8.280 nan 0.000 0.508 45 A N 1.157 124.073 122.820 0.160 0.000 1.877 45 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 45 A C 2.397 180.029 177.584 0.080 0.000 1.186 45 A CA 1.408 53.501 52.037 0.093 0.000 0.620 45 A CB -0.693 18.329 19.000 0.037 0.000 0.822 45 A HN 0.297 nan 8.150 nan 0.000 0.443 46 I N -0.511 120.093 120.570 0.057 0.000 2.226 46 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 46 I C 2.614 178.733 176.117 0.003 0.000 1.100 46 I CA 1.697 63.011 61.300 0.023 0.000 1.374 46 I CB -0.547 37.456 38.000 0.005 0.000 1.057 46 I HN 0.264 nan 8.210 nan 0.000 0.413 47 T N -0.103 114.469 114.554 0.031 0.000 2.652 47 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 47 T C 1.602 176.308 174.700 0.010 0.000 1.039 47 T CA 1.831 63.916 62.100 -0.025 0.000 1.153 47 T CB -0.344 68.598 68.868 0.123 0.000 0.863 47 T HN 0.288 nan 8.240 nan 0.000 0.428 48 D N 0.862 121.354 120.400 0.153 0.000 2.123 48 D HA -0.022 4.618 4.640 -0.000 0.000 0.196 48 D C 2.256 178.631 176.300 0.125 0.000 0.992 48 D CA 1.201 55.322 54.000 0.202 0.000 0.833 48 D CB -0.410 40.493 40.800 0.171 0.000 0.954 48 D HN 0.387 nan 8.370 nan 0.000 0.455 49 A N -0.079 122.780 122.820 0.064 0.000 1.933 49 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 49 A C 2.370 179.944 177.584 -0.018 0.000 1.175 49 A CA 0.863 52.918 52.037 0.030 0.000 0.628 49 A CB -0.585 18.429 19.000 0.023 0.000 0.814 49 A HN 0.267 nan 8.150 nan 0.000 0.444 50 L N -2.212 118.964 121.223 -0.079 0.000 2.072 50 L HA -0.079 4.261 4.340 -0.000 0.000 0.205 50 L C 2.388 179.160 176.870 -0.163 0.000 1.079 50 L CA 0.895 55.638 54.840 -0.163 0.000 0.752 50 L CB -0.514 41.395 42.059 -0.250 0.000 0.906 50 L HN 0.320 nan 8.230 nan 0.000 0.436 51 F N 0.527 120.425 119.950 -0.087 0.000 2.171 51 F HA -0.129 4.398 4.527 0.000 0.000 0.300 51 F C 2.469 178.214 175.800 -0.091 0.000 1.090 51 F CA 1.279 59.211 58.000 -0.113 0.000 1.293 51 F CB -1.382 37.547 39.000 -0.119 0.000 1.013 51 F HN 0.016 nan 8.300 nan 0.000 0.486 52 G N -0.631 108.241 108.800 0.121 0.000 2.421 52 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 52 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 52 G C 1.928 176.808 174.900 -0.033 0.000 1.171 52 G CA 0.903 46.030 45.100 0.045 0.000 0.775 52 G HN 0.461 nan 8.290 nan 0.000 0.543 53 A N 1.035 123.806 122.820 -0.082 0.000 1.933 53 A HA 0.294 4.614 4.320 -0.000 0.000 0.218 53 A C 2.630 179.984 177.584 -0.384 0.000 1.175 53 A CA 2.137 54.070 52.037 -0.173 0.000 0.628 53 A CB -0.585 18.321 19.000 -0.156 0.000 0.814 53 A HN 0.857 nan 8.150 nan 0.000 0.444 54 A N -1.543 121.027 122.820 -0.417 0.000 2.238 54 A HA 0.475 4.795 4.320 -0.000 0.000 0.208 54 A C 1.418 178.869 177.584 -0.221 0.000 1.177 54 A CA 1.108 52.763 52.037 -0.637 0.000 0.804 54 A CB -1.033 17.771 19.000 -0.326 0.000 0.823 54 A HN 2.027 nan 8.150 nan 0.000 0.482 55 A N -1.241 121.517 122.820 -0.103 0.000 2.687 55 A HA -0.161 4.159 4.320 -0.000 0.000 0.299 55 A C 0.603 178.218 177.584 0.051 0.000 1.497 55 A CA 1.197 53.233 52.037 -0.002 0.000 0.751 55 A CB -2.258 16.751 19.000 0.015 0.000 1.048 55 A HN 0.666 nan 8.150 nan 0.000 0.464 56 L N -0.952 120.326 121.223 0.093 0.000 2.872 56 L HA 0.470 4.810 4.340 -0.000 0.000 0.245 56 L C 1.653 178.559 176.870 0.060 0.000 1.211 56 L CA 0.407 55.331 54.840 0.140 0.000 1.013 56 L CB -0.417 41.812 42.059 0.285 0.000 1.326 56 L HN 1.397 nan 8.230 nan 0.000 0.525 57 G N 1.644 110.450 108.800 0.010 0.000 2.527 57 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.262 57 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.262 57 G C -0.663 174.206 174.900 -0.050 0.000 1.153 57 G CA 0.186 45.257 45.100 -0.049 0.000 0.954 57 G HN 0.496 nan 8.290 nan 0.000 0.552 58 D N -1.566 118.753 120.400 -0.135 0.000 2.610 58 D HA 0.608 5.248 4.640 -0.000 0.000 0.271 58 D C 1.250 177.422 176.300 -0.214 0.000 1.174 58 D CA -0.161 53.787 54.000 -0.087 0.000 0.949 58 D CB 0.658 41.452 40.800 -0.009 0.000 1.430 58 D HN 0.879 nan 8.370 nan 0.000 0.467 59 I N 0.073 120.639 120.570 -0.007 0.000 2.264 59 I HA -0.076 4.094 4.170 -0.000 0.000 0.248 59 I C 1.884 177.975 176.117 -0.045 0.000 1.111 59 I CA 1.972 63.301 61.300 0.048 0.000 1.382 59 I CB -0.251 37.879 38.000 0.217 0.000 1.060 59 I HN 0.612 nan 8.210 nan 0.000 0.418 60 G N 0.388 109.162 108.800 -0.043 0.000 2.422 60 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 60 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 60 G C 1.792 176.628 174.900 -0.106 0.000 1.140 60 G CA 0.486 45.560 45.100 -0.042 0.000 0.775 60 G HN 0.361 nan 8.290 nan 0.000 0.545 61 R N -0.384 120.005 120.500 -0.185 0.000 2.092 61 R HA -0.055 4.285 4.340 -0.000 0.000 0.231 61 R C 2.021 178.066 176.300 -0.425 0.000 1.119 61 R CA 1.179 57.111 56.100 -0.281 0.000 0.970 61 R CB -0.417 29.690 30.300 -0.322 0.000 0.864 61 R HN 0.438 nan 8.270 nan 0.000 0.440 62 H N -1.483 117.249 119.070 -0.564 0.000 2.431 62 H HA 0.092 4.648 4.556 -0.000 0.000 0.295 62 H C 0.095 175.073 175.328 -0.583 0.000 1.038 62 H CA 0.783 56.359 56.048 -0.787 0.000 1.360 62 H CB 0.325 29.212 29.762 -1.459 0.000 1.433 62 H HN 0.006 nan 8.280 nan 0.000 0.536 75 S N -0.382 115.310 115.700 -0.013 0.000 2.453 75 S HA -0.026 4.444 4.470 -0.000 0.000 0.231 75 S C 1.598 176.189 174.600 -0.015 0.000 1.005 75 S CA 0.710 58.925 58.200 0.025 0.000 0.949 75 S CB -0.230 62.996 63.200 0.042 0.000 0.774 75 S HN 0.406 nan 8.310 nan 0.000 0.510 76 R N 1.175 121.653 120.500 -0.037 0.000 2.090 76 R HA 0.079 4.419 4.340 -0.000 0.000 0.228 76 R C 2.576 178.843 176.300 -0.054 0.000 1.110 76 R CA 1.106 57.183 56.100 -0.038 0.000 0.973 76 R CB -0.420 29.860 30.300 -0.035 0.000 0.869 76 R HN 0.383 nan 8.270 nan 0.000 0.440 77 A N 1.480 124.256 122.820 -0.072 0.000 1.902 77 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 77 A C 2.176 179.662 177.584 -0.163 0.000 1.181 77 A CA 1.137 53.117 52.037 -0.095 0.000 0.623 77 A CB -0.517 18.425 19.000 -0.097 0.000 0.818 77 A HN 0.156 nan 8.150 nan 0.000 0.443 78 L N -1.182 119.892 121.223 -0.248 0.000 2.093 78 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 78 L C 2.557 179.336 176.870 -0.152 0.000 1.085 78 L CA 1.073 55.633 54.840 -0.467 0.000 0.755 78 L CB -0.568 41.167 42.059 -0.539 0.000 0.904 78 L HN 0.446 nan 8.230 nan 0.000 0.435 79 L N 0.096 121.283 121.223 -0.058 0.000 2.046 79 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 79 L C 2.724 179.572 176.870 -0.037 0.000 1.077 79 L CA 1.631 56.456 54.840 -0.025 0.000 0.747 79 L CB -0.418 41.631 42.059 -0.017 0.000 0.896 79 L HN 0.060 nan 8.230 nan 0.000 0.432 80 R N -0.650 119.828 120.500 -0.036 0.000 2.081 80 R HA -0.202 4.138 4.340 -0.000 0.000 0.235 80 R C 2.218 178.523 176.300 0.009 0.000 1.131 80 R CA 1.451 57.539 56.100 -0.020 0.000 0.960 80 R CB -0.337 29.951 30.300 -0.021 0.000 0.856 80 R HN 0.348 nan 8.270 nan 0.000 0.436 81 E N 0.472 120.691 120.200 0.031 0.000 2.106 81 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 81 E C 1.880 178.608 176.600 0.213 0.000 0.984 81 E CA 1.139 57.628 56.400 0.149 0.000 0.806 81 E CB -0.414 29.402 29.700 0.194 0.000 0.750 81 E HN 0.323 nan 8.360 nan 0.000 0.458 82 C N 0.122 119.511 119.300 0.148 0.000 2.413 82 C HA -0.056 4.404 4.460 -0.000 0.000 0.277 82 C C 2.782 177.645 174.990 -0.212 0.000 1.228 82 C CA 1.687 60.577 59.018 -0.212 0.000 1.731 82 C CB -1.399 26.050 27.740 -0.485 0.000 2.042 82 C HN 0.557 nan 8.230 nan 0.000 0.468 83 A N -0.414 122.335 122.820 -0.118 0.000 1.917 83 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 83 A C 2.450 180.026 177.584 -0.013 0.000 1.182 83 A CA 2.491 54.486 52.037 -0.070 0.000 0.633 83 A CB -1.381 17.594 19.000 -0.042 0.000 0.819 83 A HN 0.714 nan 8.150 nan 0.000 0.448 84 S N -0.595 115.117 115.700 0.021 0.000 2.353 84 S HA -0.217 4.253 4.470 -0.000 0.000 0.222 84 S C 2.183 176.828 174.600 0.075 0.000 1.035 84 S CA 1.682 59.914 58.200 0.053 0.000 1.025 84 S CB -0.321 62.924 63.200 0.075 0.000 0.902 84 S HN 0.637 nan 8.310 nan 0.000 0.440 85 R N 0.035 120.596 120.500 0.101 0.000 2.115 85 R HA 0.001 4.341 4.340 -0.000 0.000 0.230 85 R C 2.226 178.607 176.300 0.136 0.000 1.111 85 R CA 1.291 57.479 56.100 0.146 0.000 0.976 85 R CB -0.473 29.964 30.300 0.228 0.000 0.870 85 R HN 0.320 nan 8.270 nan 0.000 0.445 86 V N 0.940 120.894 119.914 0.067 0.000 2.343 86 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 86 V C 2.405 178.601 176.094 0.170 0.000 1.051 86 V CA 2.002 64.362 62.300 0.100 0.000 1.036 86 V CB -0.614 31.203 31.823 -0.010 0.000 0.654 86 V HN 0.405 nan 8.190 nan 0.000 0.451 87 A N -1.136 121.744 122.820 0.099 0.000 1.898 87 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 87 A C 2.182 179.808 177.584 0.069 0.000 1.181 87 A CA 1.375 53.458 52.037 0.077 0.000 0.620 87 A CB -0.484 18.543 19.000 0.045 0.000 0.819 87 A HN 0.487 nan 8.150 nan 0.000 0.442 88 Q N -0.497 119.353 119.800 0.082 0.000 2.152 88 Q HA -0.205 4.135 4.340 -0.000 0.000 0.206 88 Q C 2.190 178.235 176.000 0.075 0.000 0.985 88 Q CA 1.759 57.607 55.803 0.075 0.000 0.863 88 Q CB -0.550 28.246 28.738 0.097 0.000 0.904 88 Q HN 0.670 nan 8.270 nan 0.000 0.422 89 A N -0.949 121.952 122.820 0.134 0.000 2.208 89 A HA 0.287 4.607 4.320 -0.000 0.000 0.209 89 A C 1.408 178.970 177.584 -0.037 0.000 1.161 89 A CA 1.111 53.243 52.037 0.158 0.000 0.782 89 A CB -0.019 19.205 19.000 0.373 0.000 0.816 89 A HN 0.446 nan 8.150 nan 0.000 0.477 90 G N -2.251 106.497 108.800 -0.086 0.000 2.134 90 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.209 90 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.209 90 G C -0.152 174.482 174.900 -0.443 0.000 0.993 90 G CA -0.024 44.908 45.100 -0.279 0.000 0.669 90 G HN 0.304 nan 8.290 nan 0.000 0.519 91 F N 0.988 120.926 119.950 -0.021 0.000 2.425 91 F HA 0.774 5.301 4.527 0.000 0.000 0.331 91 F C 0.621 176.398 175.800 -0.039 0.000 1.085 91 F CA -0.313 57.664 58.000 -0.037 0.000 1.028 91 F CB 2.006 40.990 39.000 -0.027 0.000 1.177 91 F HN 0.297 nan 8.300 nan 0.000 0.487 92 A N 3.394 126.293 122.820 0.131 0.000 2.330 92 A HA 0.744 5.064 4.320 -0.000 0.000 0.327 92 A C -0.559 177.069 177.584 0.073 0.000 1.155 92 A CA -0.714 51.363 52.037 0.067 0.000 0.803 92 A CB 0.439 19.447 19.000 0.014 0.000 1.208 92 A HN 0.722 nan 8.150 nan 0.000 0.477 93 I N 2.856 123.456 120.570 0.049 0.000 2.416 93 I HA 0.187 4.357 4.170 -0.000 0.000 0.288 93 I C 1.132 177.279 176.117 0.049 0.000 1.051 93 I CA -0.537 60.786 61.300 0.038 0.000 1.375 93 I CB 0.796 38.803 38.000 0.012 0.000 1.407 93 I HN 0.751 nan 8.210 nan 0.000 0.516 94 R N 4.253 124.798 120.500 0.074 0.000 2.087 94 R HA 0.180 4.520 4.340 -0.000 0.000 0.213 94 R C 0.298 176.640 176.300 0.070 0.000 1.137 94 R CA 0.708 56.867 56.100 0.098 0.000 1.022 94 R CB -0.195 30.220 30.300 0.191 0.000 0.920 94 R HN 0.848 nan 8.270 nan 0.000 0.451 95 N N -0.790 117.946 118.700 0.059 0.000 2.710 95 N HA 0.138 4.878 4.740 -0.000 0.000 0.257 95 N C -1.568 173.956 175.510 0.023 0.000 1.327 95 N CA -0.438 52.633 53.050 0.036 0.000 0.861 95 N CB 2.102 40.609 38.487 0.034 0.000 1.532 95 N HN -0.224 nan 8.380 nan 0.000 0.499 96 V N 0.707 120.629 119.914 0.014 0.000 2.709 96 V HA 0.460 4.580 4.120 -0.000 0.000 0.308 96 V C -1.069 175.029 176.094 0.008 0.000 1.062 96 V CA -0.463 61.842 62.300 0.007 0.000 0.901 96 V CB 1.730 33.553 31.823 -0.001 0.000 1.003 96 V HN 0.895 nan 8.190 nan 0.000 0.425 97 D N 2.153 122.558 120.400 0.009 0.000 2.601 97 D HA 0.848 5.488 4.640 -0.000 0.000 0.230 97 D C -0.794 175.513 176.300 0.011 0.000 1.106 97 D CA -0.021 53.984 54.000 0.009 0.000 0.873 97 D CB 2.538 43.343 40.800 0.009 0.000 1.515 97 D HN 0.763 nan 8.370 nan 0.000 0.468 98 S N 0.112 115.818 115.700 0.010 0.000 2.588 98 S HA 0.768 5.238 4.470 -0.000 0.000 0.269 98 S C -1.316 173.291 174.600 0.011 0.000 1.157 98 S CA -0.833 57.374 58.200 0.013 0.000 0.824 98 S CB 1.693 64.898 63.200 0.008 0.000 1.126 98 S HN 0.313 nan 8.310 nan 0.000 0.464 99 T N 1.454 116.016 114.554 0.014 0.000 2.916 99 T HA 0.576 4.926 4.350 -0.000 0.000 0.298 99 T C -0.788 173.915 174.700 0.004 0.000 1.031 99 T CA -0.478 61.628 62.100 0.010 0.000 0.993 99 T CB 0.827 69.706 68.868 0.017 0.000 1.045 99 T HN 0.636 nan 8.240 nan 0.000 0.454 100 I N 3.234 123.801 120.570 -0.005 0.000 2.336 100 I HA 0.467 4.637 4.170 -0.000 0.000 0.292 100 I C -0.345 175.765 176.117 -0.012 0.000 0.991 100 I CA -0.769 60.523 61.300 -0.014 0.000 1.227 100 I CB 1.270 39.255 38.000 -0.025 0.000 1.366 100 I HN 0.484 nan 8.210 nan 0.000 0.466 101 I N 6.365 126.929 120.570 -0.009 0.000 2.337 101 I HA 0.585 4.755 4.170 -0.000 0.000 0.285 101 I C 0.005 176.112 176.117 -0.016 0.000 1.041 101 I CA -0.178 61.117 61.300 -0.009 0.000 1.199 101 I CB 0.985 38.986 38.000 0.002 0.000 1.370 101 I HN 0.632 nan 8.210 nan 0.000 0.470 102 A N 4.573 127.376 122.820 -0.029 0.000 2.408 102 A HA 0.452 4.772 4.320 -0.000 0.000 0.295 102 A C 0.252 177.812 177.584 -0.039 0.000 1.040 102 A CA -0.491 51.520 52.037 -0.044 0.000 0.707 102 A CB 1.886 20.837 19.000 -0.082 0.000 1.235 102 A HN 0.584 nan 8.150 nan 0.000 0.418 103 Q N 1.483 121.268 119.800 -0.025 0.000 2.079 103 Q HA 0.236 4.576 4.340 -0.000 0.000 0.200 103 Q C 0.541 176.532 176.000 -0.013 0.000 0.974 103 Q CA 2.286 58.083 55.803 -0.009 0.000 0.840 103 Q CB 0.053 28.798 28.738 0.012 0.000 0.898 103 Q HN 1.305 nan 8.270 nan 0.000 0.430 104 A N -0.332 122.462 122.820 -0.045 0.000 2.594 104 A HA 0.675 4.995 4.320 -0.000 0.000 0.295 104 A C -2.717 174.638 177.584 -0.383 0.000 1.071 104 A CA -1.294 50.693 52.037 -0.082 0.000 0.685 104 A CB 1.259 20.311 19.000 0.087 0.000 1.285 104 A HN 0.131 nan 8.150 nan 0.000 0.405 105 P HA 0.436 nan 4.420 nan 0.000 0.301 105 P C -0.812 176.442 177.300 -0.077 0.000 1.309 105 P CA -0.606 62.384 63.100 -0.184 0.000 0.782 105 P CB 0.549 32.148 31.700 -0.168 0.000 1.282 106 K N 0.197 120.601 120.400 0.008 0.000 2.436 106 K HA 0.080 4.400 4.320 -0.000 0.000 0.282 106 K C 0.712 177.358 176.600 0.076 0.000 1.044 106 K CA 0.525 56.830 56.287 0.031 0.000 1.028 106 K CB -1.012 31.512 32.500 0.040 0.000 0.919 106 K HN 0.312 nan 8.250 nan 0.000 0.474 107 L N 3.509 124.766 121.223 0.055 0.000 2.513 107 L HA 0.118 4.458 4.340 -0.000 0.000 0.222 107 L C 1.982 178.911 176.870 0.097 0.000 1.096 107 L CA 0.452 55.359 54.840 0.111 0.000 0.857 107 L CB -0.309 41.767 42.059 0.029 0.000 1.026 107 L HN 0.808 nan 8.230 nan 0.000 0.469 108 A N 1.999 124.835 122.820 0.026 0.000 1.896 108 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 108 A C 0.005 177.544 177.584 -0.075 0.000 1.206 108 A CA 2.237 54.263 52.037 -0.019 0.000 0.647 108 A CB -1.974 17.010 19.000 -0.026 0.000 0.828 108 A HN 0.330 nan 8.150 nan 0.000 0.455 109 P HA -0.059 nan 4.420 nan 0.000 0.242 109 P C 0.115 177.168 177.300 -0.412 0.000 1.197 109 P CA 1.320 64.222 63.100 -0.330 0.000 0.765 109 P CB -0.292 31.137 31.700 -0.452 0.000 0.936 110 H N -1.849 117.210 119.070 -0.019 0.000 2.740 110 H HA 0.278 4.834 4.556 0.000 0.000 0.265 110 H C 2.018 177.333 175.328 -0.022 0.000 0.978 110 H CA -0.162 55.873 56.048 -0.022 0.000 1.198 110 H CB -0.058 29.687 29.762 -0.028 0.000 1.467 110 H HN -0.014 nan 8.280 nan 0.000 0.511 111 I N 0.856 121.463 120.570 0.062 0.000 2.226 111 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 111 I C 1.629 177.756 176.117 0.016 0.000 1.100 111 I CA 1.260 62.580 61.300 0.032 0.000 1.374 111 I CB 0.010 38.018 38.000 0.014 0.000 1.057 111 I HN 0.294 nan 8.210 nan 0.000 0.413 112 D N 1.021 121.423 120.400 0.005 0.000 2.123 112 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 112 D C 2.264 178.567 176.300 0.006 0.000 0.992 112 D CA 1.644 55.644 54.000 -0.000 0.000 0.833 112 D CB -0.111 40.684 40.800 -0.010 0.000 0.954 112 D HN 0.364 nan 8.370 nan 0.000 0.455 113 A N 0.892 123.722 122.820 0.015 0.000 1.902 113 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 113 A C 2.315 179.908 177.584 0.015 0.000 1.181 113 A CA 1.396 53.445 52.037 0.020 0.000 0.623 113 A CB -0.560 18.463 19.000 0.039 0.000 0.818 113 A HN 0.153 nan 8.150 nan 0.000 0.443 114 M N -1.265 118.346 119.600 0.020 0.000 2.073 114 M HA -0.218 4.262 4.480 -0.000 0.000 0.258 114 M C 2.462 178.762 176.300 -0.000 0.000 1.070 114 M CA 2.213 57.516 55.300 0.005 0.000 1.103 114 M CB -0.448 32.156 32.600 0.005 0.000 1.321 114 M HN 0.505 nan 8.290 nan 0.000 0.405 115 R N 0.513 121.014 120.500 0.002 0.000 2.083 115 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 115 R C 2.190 178.489 176.300 -0.001 0.000 1.137 115 R CA 1.812 57.911 56.100 -0.000 0.000 0.951 115 R CB -0.335 29.966 30.300 0.001 0.000 0.851 115 R HN 0.388 nan 8.270 nan 0.000 0.434 116 A N 1.435 124.255 122.820 -0.000 0.000 1.883 116 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 116 A C 1.822 179.404 177.584 -0.003 0.000 1.186 116 A CA 1.842 53.878 52.037 -0.001 0.000 0.624 116 A CB -0.722 18.278 19.000 0.000 0.000 0.822 116 A HN 0.437 nan 8.150 nan 0.000 0.444 117 N N 0.211 118.908 118.700 -0.004 0.000 2.043 117 N HA -0.148 4.592 4.740 -0.000 0.000 0.193 117 N C 1.610 177.114 175.510 -0.011 0.000 1.037 117 N CA 1.855 54.900 53.050 -0.008 0.000 0.851 117 N CB -0.558 37.922 38.487 -0.011 0.000 1.027 117 N HN 0.584 nan 8.380 nan 0.000 0.422 118 I N 0.863 121.426 120.570 -0.011 0.000 2.179 118 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 118 I C 2.282 178.393 176.117 -0.010 0.000 1.088 118 I CA 1.134 62.427 61.300 -0.012 0.000 1.357 118 I CB -0.339 37.654 38.000 -0.011 0.000 1.051 118 I HN 0.075 nan 8.210 nan 0.000 0.409 119 A N 0.726 123.542 122.820 -0.006 0.000 1.940 119 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 119 A C 2.535 180.116 177.584 -0.005 0.000 1.176 119 A CA 1.941 53.976 52.037 -0.004 0.000 0.631 119 A CB -0.864 18.135 19.000 -0.001 0.000 0.814 119 A HN 0.441 nan 8.150 nan 0.000 0.446 120 A N 0.176 122.993 122.820 -0.006 0.000 1.858 120 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 120 A C 1.768 179.347 177.584 -0.008 0.000 1.190 120 A CA 1.868 53.901 52.037 -0.006 0.000 0.617 120 A CB -0.633 18.364 19.000 -0.006 0.000 0.827 120 A HN 0.453 nan 8.150 nan 0.000 0.443 121 D N -0.014 120.379 120.400 -0.012 0.000 2.178 121 D HA -0.078 4.562 4.640 -0.000 0.000 0.201 121 D C 1.528 177.818 176.300 -0.016 0.000 0.980 121 D CA 0.936 54.926 54.000 -0.015 0.000 0.842 121 D CB -0.242 40.546 40.800 -0.020 0.000 0.948 121 D HN 0.450 nan 8.370 nan 0.000 0.472 122 L N 0.230 121.444 121.223 -0.015 0.000 2.611 122 L HA 0.056 4.396 4.340 -0.000 0.000 0.229 122 L C 0.047 176.913 176.870 -0.007 0.000 1.137 122 L CA -0.189 54.642 54.840 -0.016 0.000 0.901 122 L CB -0.151 41.897 42.059 -0.018 0.000 1.098 122 L HN -0.104 nan 8.230 nan 0.000 0.456 123 D N 1.441 121.838 120.400 -0.004 0.000 2.704 123 D HA -0.218 4.422 4.640 -0.000 0.000 0.232 123 D C -0.588 175.713 176.300 0.002 0.000 1.183 123 D CA 0.818 54.818 54.000 -0.000 0.000 0.647 123 D CB -0.758 40.042 40.800 0.001 0.000 1.013 123 D HN 0.195 nan 8.370 nan 0.000 0.415 124 L N 0.182 121.406 121.223 0.002 0.000 2.341 124 L HA 0.640 4.980 4.340 -0.000 0.000 0.267 124 L C -1.792 175.081 176.870 0.005 0.000 1.009 124 L CA -2.005 52.839 54.840 0.006 0.000 0.819 124 L CB 2.038 44.101 42.059 0.006 0.000 1.323 124 L HN -0.077 nan 8.230 nan 0.000 0.425 125 P HA 0.119 nan 4.420 nan 0.000 0.272 125 P C 0.777 178.081 177.300 0.006 0.000 1.223 125 P CA -0.357 62.747 63.100 0.007 0.000 0.784 125 P CB 1.056 32.761 31.700 0.009 0.000 0.923 126 L N 0.973 122.198 121.223 0.004 0.000 2.129 126 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 126 L C 1.930 178.802 176.870 0.004 0.000 1.087 126 L CA 1.894 56.736 54.840 0.003 0.000 0.757 126 L CB -0.845 41.215 42.059 0.002 0.000 0.896 126 L HN 0.482 nan 8.230 nan 0.000 0.434 127 D N -0.434 119.969 120.400 0.006 0.000 2.363 127 D HA -0.162 4.478 4.640 -0.000 0.000 0.220 127 D C 1.711 178.016 176.300 0.009 0.000 0.994 127 D CA 0.676 54.680 54.000 0.007 0.000 0.890 127 D CB -0.113 40.691 40.800 0.007 0.000 0.906 127 D HN 0.288 nan 8.370 nan 0.000 0.530 128 R N -0.273 120.233 120.500 0.011 0.000 2.432 128 R HA 0.303 4.643 4.340 -0.000 0.000 0.260 128 R C -0.500 175.807 176.300 0.011 0.000 0.935 128 R CA -0.121 55.988 56.100 0.015 0.000 1.080 128 R CB 1.381 31.693 30.300 0.020 0.000 1.155 128 R HN 0.000 nan 8.270 nan 0.000 0.531 129 V N 0.879 120.797 119.914 0.007 0.000 2.588 129 V HA 0.311 4.430 4.120 -0.000 0.000 0.304 129 V C -0.972 175.124 176.094 0.003 0.000 1.042 129 V CA -1.039 61.263 62.300 0.004 0.000 0.877 129 V CB 2.002 33.826 31.823 0.001 0.000 0.996 129 V HN 0.110 nan 8.190 nan 0.000 0.425 130 N N 2.580 121.282 118.700 0.003 0.000 2.225 130 N HA 0.769 5.509 4.740 -0.000 0.000 0.298 130 N C -1.639 173.872 175.510 0.002 0.000 1.076 130 N CA -0.333 52.718 53.050 0.002 0.000 0.792 130 N CB 2.345 40.834 38.487 0.003 0.000 1.498 130 N HN 0.381 nan 8.380 nan 0.000 0.474 131 V N 2.717 122.631 119.914 0.001 0.000 2.577 131 V HA 0.521 4.641 4.120 -0.000 0.000 0.303 131 V C -0.530 175.564 176.094 0.001 0.000 1.042 131 V CA -0.708 61.593 62.300 0.001 0.000 0.872 131 V CB 1.623 33.446 31.823 -0.000 0.000 0.998 131 V HN 0.614 nan 8.190 nan 0.000 0.423 132 K N 2.696 123.097 120.400 0.001 0.000 2.350 132 K HA 0.959 5.279 4.320 -0.000 0.000 0.241 132 K C -0.760 175.839 176.600 -0.001 0.000 0.994 132 K CA -0.816 55.471 56.287 0.000 0.000 0.839 132 K CB 2.824 35.325 32.500 0.002 0.000 1.244 132 K HN 0.778 nan 8.250 nan 0.000 0.443 133 A N 1.601 124.420 122.820 -0.002 0.000 2.515 133 A HA 0.670 4.990 4.320 -0.000 0.000 0.298 133 A C -1.408 176.172 177.584 -0.006 0.000 1.059 133 A CA -0.837 51.196 52.037 -0.005 0.000 0.698 133 A CB 1.415 20.411 19.000 -0.007 0.000 1.289 133 A HN 0.498 nan 8.150 nan 0.000 0.404 134 K N 0.811 121.206 120.400 -0.008 0.000 2.477 134 K HA 0.616 4.936 4.320 -0.000 0.000 0.255 134 K C -0.157 176.435 176.600 -0.013 0.000 0.952 134 K CA -0.377 55.905 56.287 -0.008 0.000 0.826 134 K CB 2.040 34.537 32.500 -0.005 0.000 1.331 134 K HN 0.972 nan 8.250 nan 0.000 0.437 135 T N -1.839 112.707 114.554 -0.013 0.000 2.824 135 T HA 0.213 4.563 4.350 -0.000 0.000 0.277 135 T C 0.586 175.274 174.700 -0.020 0.000 0.975 135 T CA -0.291 61.799 62.100 -0.015 0.000 0.966 135 T CB 0.643 69.504 68.868 -0.011 0.000 1.054 135 T HN 0.447 nan 8.240 nan 0.000 0.533 136 N N 0.307 118.991 118.700 -0.027 0.000 2.320 136 N HA 0.117 4.857 4.740 -0.000 0.000 0.237 136 N C -0.380 175.109 175.510 -0.035 0.000 1.129 136 N CA -0.148 52.878 53.050 -0.040 0.000 0.854 136 N CB -0.435 38.010 38.487 -0.070 0.000 1.083 136 N HN 0.619 nan 8.380 nan 0.000 0.504 137 E N 0.904 121.091 120.200 -0.022 0.000 2.328 137 E HA -0.296 4.054 4.350 -0.000 0.000 0.233 137 E C -0.411 176.180 176.600 -0.016 0.000 1.219 137 E CA 0.499 56.890 56.400 -0.016 0.000 0.717 137 E CB -1.134 28.556 29.700 -0.016 0.000 1.210 137 E HN 0.503 nan 8.360 nan 0.000 0.381 138 K N -1.790 118.601 120.400 -0.015 0.000 3.130 138 K HA -0.228 4.092 4.320 -0.000 0.000 0.282 138 K C 0.280 176.867 176.600 -0.021 0.000 1.145 138 K CA 1.033 57.313 56.287 -0.011 0.000 0.831 138 K CB -1.185 31.314 32.500 -0.001 0.000 1.226 138 K HN 0.303 nan 8.250 nan 0.000 0.478 139 L N 0.606 121.805 121.223 -0.040 0.000 2.307 139 L HA 0.425 4.765 4.340 -0.000 0.000 0.282 139 L C 1.313 178.125 176.870 -0.097 0.000 1.051 139 L CA 0.662 55.469 54.840 -0.054 0.000 0.804 139 L CB 1.503 43.528 42.059 -0.057 0.000 1.197 139 L HN 0.392 nan 8.230 nan 0.000 0.431 140 G N 1.820 110.570 108.800 -0.083 0.000 2.692 140 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.248 140 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.248 140 G C 0.203 175.041 174.900 -0.103 0.000 1.340 140 G CA 0.622 45.645 45.100 -0.128 0.000 0.896 140 G HN 0.852 nan 8.290 nan 0.000 0.570 141 Y N -1.342 118.975 120.300 0.028 0.000 2.207 141 Y HA 0.089 4.639 4.550 -0.000 0.000 0.287 141 Y C 2.823 178.742 175.900 0.032 0.000 1.156 141 Y CA 1.763 59.881 58.100 0.031 0.000 1.182 141 Y CB -0.778 37.702 38.460 0.033 0.000 0.979 141 Y HN 0.384 nan 8.280 nan 0.000 0.521 142 L N 0.682 121.789 121.223 -0.193 0.000 2.046 142 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 142 L C 2.800 179.655 176.870 -0.024 0.000 1.077 142 L CA 1.452 56.258 54.840 -0.056 0.000 0.747 142 L CB -1.141 40.822 42.059 -0.159 0.000 0.896 142 L HN 0.532 nan 8.230 nan 0.000 0.432 143 G N -0.441 108.322 108.800 -0.061 0.000 2.443 143 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.219 143 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.219 143 G C 1.658 176.566 174.900 0.012 0.000 1.131 143 G CA 0.094 45.179 45.100 -0.025 0.000 0.775 143 G HN 0.309 nan 8.290 nan 0.000 0.547 144 R N -0.058 120.462 120.500 0.033 0.000 2.313 144 R HA 0.203 4.543 4.340 -0.000 0.000 0.199 144 R C 1.573 177.919 176.300 0.075 0.000 0.958 144 R CA 0.402 56.534 56.100 0.054 0.000 1.047 144 R CB 0.142 30.480 30.300 0.065 0.000 0.955 144 R HN 0.318 nan 8.270 nan 0.000 0.481 145 G N 1.728 110.578 108.800 0.083 0.000 2.198 145 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.257 145 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.257 145 G C 0.353 175.329 174.900 0.126 0.000 1.042 145 G CA 0.423 45.589 45.100 0.109 0.000 0.791 145 G HN 0.444 nan 8.290 nan 0.000 0.502 146 E N -0.833 119.450 120.200 0.139 0.000 2.340 146 E HA 0.375 4.725 4.350 -0.000 0.000 0.194 146 E C 1.551 178.238 176.600 0.144 0.000 0.996 146 E CA 0.661 57.144 56.400 0.139 0.000 0.869 146 E CB 0.422 30.214 29.700 0.153 0.000 0.835 146 E HN 0.720 nan 8.360 nan 0.000 0.493 147 G N 0.062 108.973 108.800 0.186 0.000 2.687 147 G HA2 0.640 4.600 3.960 -0.000 0.000 0.291 147 G HA3 0.640 4.600 3.960 -0.000 0.000 0.291 147 G C -1.524 173.457 174.900 0.134 0.000 1.420 147 G CA -0.757 44.443 45.100 0.166 0.000 0.796 147 G HN -0.020 nan 8.290 nan 0.000 0.485 148 I N 0.345 120.974 120.570 0.099 0.000 2.569 148 I HA 0.382 4.552 4.170 -0.000 0.000 0.290 148 I C -0.523 175.614 176.117 0.034 0.000 1.088 148 I CA -0.588 60.742 61.300 0.049 0.000 1.047 148 I CB 2.532 40.532 38.000 0.000 0.000 1.237 148 I HN 0.623 nan 8.210 nan 0.000 0.421 149 E N 5.004 125.214 120.200 0.017 0.000 2.212 149 E HA 0.824 5.174 4.350 -0.000 0.000 0.270 149 E C -1.441 175.128 176.600 -0.053 0.000 0.956 149 E CA -0.676 55.699 56.400 -0.041 0.000 0.825 149 E CB 2.171 31.890 29.700 0.031 0.000 1.167 149 E HN 0.701 nan 8.360 nan 0.000 0.400 150 A N 3.353 126.109 122.820 -0.107 0.000 2.435 150 A HA 0.483 4.803 4.320 -0.000 0.000 0.304 150 A C -1.251 176.316 177.584 -0.029 0.000 1.064 150 A CA -0.693 51.313 52.037 -0.052 0.000 0.727 150 A CB 1.677 20.651 19.000 -0.044 0.000 1.284 150 A HN 0.668 nan 8.150 nan 0.000 0.415 151 Q N -0.024 119.795 119.800 0.032 0.000 2.377 151 Q HA 0.755 5.095 4.340 -0.000 0.000 0.271 151 Q C -0.705 175.327 176.000 0.054 0.000 1.077 151 Q CA -0.837 55.014 55.803 0.080 0.000 0.820 151 Q CB 2.612 31.410 28.738 0.101 0.000 1.347 151 Q HN 1.082 nan 8.270 nan 0.000 0.444 152 A N 0.817 123.675 122.820 0.063 0.000 2.515 152 A HA 0.887 5.207 4.320 -0.000 0.000 0.298 152 A C -1.663 175.945 177.584 0.041 0.000 1.059 152 A CA -0.521 51.541 52.037 0.042 0.000 0.698 152 A CB 1.777 20.798 19.000 0.035 0.000 1.289 152 A HN 0.698 nan 8.150 nan 0.000 0.404 153 A N 0.501 123.337 122.820 0.027 0.000 2.355 153 A HA 0.926 5.246 4.320 -0.000 0.000 0.317 153 A C -0.232 177.360 177.584 0.014 0.000 1.094 153 A CA 0.034 52.084 52.037 0.022 0.000 0.764 153 A CB 1.345 20.356 19.000 0.020 0.000 1.230 153 A HN 2.471 nan 8.150 nan 0.000 0.448 154 A N 1.481 124.307 122.820 0.009 0.000 2.393 154 A HA 0.694 5.014 4.320 -0.000 0.000 0.306 154 A C -1.390 176.203 177.584 0.015 0.000 1.050 154 A CA -0.428 51.612 52.037 0.004 0.000 0.724 154 A CB 1.189 20.178 19.000 -0.018 0.000 1.248 154 A HN 1.441 nan 8.150 nan 0.000 0.424 155 L N 3.450 124.696 121.223 0.038 0.000 2.296 155 L HA 0.774 5.114 4.340 -0.000 0.000 0.286 155 L C -0.158 176.770 176.870 0.097 0.000 1.023 155 L CA -0.270 54.621 54.840 0.086 0.000 0.812 155 L CB 1.608 43.739 42.059 0.119 0.000 1.223 155 L HN 0.968 nan 8.230 nan 0.000 0.421 156 V N 3.370 123.342 119.914 0.097 0.000 3.126 156 V HA 0.880 5.000 4.120 -0.000 0.000 0.314 156 V C -1.334 174.818 176.094 0.096 0.000 1.138 156 V CA -0.789 61.560 62.300 0.080 0.000 1.034 156 V CB 1.917 33.731 31.823 -0.014 0.000 1.075 156 V HN 0.644 nan 8.190 nan 0.000 0.442 157 V N 1.584 121.525 119.914 0.044 0.000 2.841 157 V HA 0.649 4.769 4.120 -0.000 0.000 0.310 157 V C 0.031 176.139 176.094 0.022 0.000 1.090 157 V CA -0.692 61.507 62.300 -0.168 0.000 0.930 157 V CB 1.955 33.352 31.823 -0.710 0.000 1.014 157 V HN 1.244 nan 8.190 nan 0.000 0.425 158 R N 0.000 120.458 120.500 -0.070 0.000 2.786 158 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 158 R CA 0.000 55.889 56.100 -0.353 0.000 0.921 158 R CB 0.000 30.018 30.300 -0.470 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535