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 1we0_1_I DATA FIRST_RESID 1 DATA SEQUENCE SLIGTEVQPF RAQAFQSGKD FFEVTEADLK GKWSIVVFYP ADFSFVCPTE DATA SEQUENCE LEDVQKEYAE LKKLGVEVYS VSTDTHFVHK AWHENSPAVG SIEYIMIGDP DATA SEQUENCE SQTISRQFDV LNEETGLADR GTFIIDPDGV IQAIEINADG IGRDASTLIN DATA SEQUENCE KVKAAQYVRE NPGEVC 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.631 174.600 0.052 0.000 1.055 1 S CA 0.000 58.225 58.200 0.042 0.000 1.107 1 S CB 0.000 63.225 63.200 0.042 0.000 0.593 2 L N 0.890 122.162 121.223 0.082 0.000 2.610 2 L HA 0.272 4.612 4.340 -0.000 0.000 0.232 2 L C 0.742 177.675 176.870 0.104 0.000 1.149 2 L CA 0.081 54.972 54.840 0.085 0.000 0.872 2 L CB -0.529 41.602 42.059 0.120 0.000 0.992 2 L HN 0.637 nan 8.230 nan 0.000 0.447 3 I N 1.155 121.785 120.570 0.099 0.000 2.668 3 I HA 0.110 4.280 4.170 -0.000 0.000 0.285 3 I C 1.341 177.501 176.117 0.073 0.000 1.168 3 I CA 0.925 62.283 61.300 0.097 0.000 1.424 3 I CB 0.390 38.435 38.000 0.074 0.000 1.377 3 I HN 0.315 nan 8.210 nan 0.000 0.560 4 G N 3.251 112.098 108.800 0.078 0.000 2.176 4 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.253 4 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.253 4 G C 0.445 175.365 174.900 0.034 0.000 0.979 4 G CA 0.419 45.551 45.100 0.054 0.000 0.641 4 G HN 0.988 nan 8.290 nan 0.000 0.530 5 T N -1.981 112.591 114.554 0.031 0.000 2.847 5 T HA 0.642 4.992 4.350 -0.000 0.000 0.279 5 T C -0.030 174.662 174.700 -0.013 0.000 0.984 5 T CA 0.020 62.120 62.100 0.000 0.000 0.988 5 T CB 2.416 71.275 68.868 -0.016 0.000 1.040 5 T HN 0.300 nan 8.240 nan 0.000 0.528 6 E N 0.582 120.760 120.200 -0.037 0.000 2.197 6 E HA 0.395 4.745 4.350 -0.000 0.000 0.281 6 E C -0.524 176.025 176.600 -0.085 0.000 0.995 6 E CA -0.814 55.559 56.400 -0.045 0.000 0.808 6 E CB 1.523 31.200 29.700 -0.037 0.000 1.093 6 E HN 0.529 nan 8.360 nan 0.000 0.394 7 V N 4.527 124.393 119.914 -0.080 0.000 2.644 7 V HA -0.143 3.977 4.120 -0.000 0.000 0.305 7 V C 0.554 176.598 176.094 -0.084 0.000 1.053 7 V CA 0.835 63.055 62.300 -0.133 0.000 1.186 7 V CB 0.648 32.478 31.823 0.013 0.000 0.895 7 V HN 0.739 nan 8.190 nan 0.000 0.490 8 Q N 5.962 125.678 119.800 -0.141 0.000 2.306 8 Q HA 0.282 4.622 4.340 -0.000 0.000 0.241 8 Q C -2.286 173.773 176.000 0.098 0.000 0.948 8 Q CA -1.706 54.068 55.803 -0.047 0.000 0.886 8 Q CB 0.717 29.399 28.738 -0.094 0.000 1.227 8 Q HN 0.511 nan 8.270 nan 0.000 0.457 9 P HA -0.041 nan 4.420 nan 0.000 0.264 9 P C -1.234 176.178 177.300 0.188 0.000 1.193 9 P CA 0.561 63.704 63.100 0.070 0.000 0.763 9 P CB 0.121 31.825 31.700 0.007 0.000 0.810 10 F N 0.473 120.406 119.950 -0.029 0.000 2.693 10 F HA 0.752 5.279 4.527 -0.000 0.000 0.309 10 F C -1.265 174.521 175.800 -0.023 0.000 1.129 10 F CA -1.459 56.530 58.000 -0.018 0.000 0.948 10 F CB 1.768 40.769 39.000 0.001 0.000 1.315 10 F HN 0.082 nan 8.300 nan 0.000 0.447 11 R N 2.358 122.881 120.500 0.038 0.000 2.514 11 R HA 0.886 5.226 4.340 -0.000 0.000 0.296 11 R C -1.921 174.419 176.300 0.067 0.000 1.012 11 R CA -0.343 55.715 56.100 -0.070 0.000 0.897 11 R CB 1.720 31.983 30.300 -0.062 0.000 1.184 11 R HN 1.347 nan 8.270 nan 0.000 0.440 12 A N 2.912 125.767 122.820 0.058 0.000 2.594 12 A HA 0.551 4.871 4.320 -0.000 0.000 0.291 12 A C -1.502 176.031 177.584 -0.086 0.000 1.105 12 A CA -0.876 51.184 52.037 0.038 0.000 0.694 12 A CB 1.866 20.954 19.000 0.147 0.000 1.291 12 A HN 0.538 nan 8.150 nan 0.000 0.410 13 Q N 0.127 119.795 119.800 -0.221 0.000 2.259 13 Q HA 0.663 5.003 4.340 -0.000 0.000 0.249 13 Q C -0.100 175.685 176.000 -0.359 0.000 0.914 13 Q CA 0.146 55.661 55.803 -0.479 0.000 0.904 13 Q CB 1.598 29.636 28.738 -1.168 0.000 1.213 13 Q HN 1.052 nan 8.270 nan 0.000 0.428 14 A N 2.010 124.580 122.820 -0.417 0.000 2.527 14 A HA 0.814 5.134 4.320 -0.000 0.000 0.293 14 A C -1.657 175.783 177.584 -0.240 0.000 1.117 14 A CA -0.628 51.216 52.037 -0.322 0.000 0.723 14 A CB 1.491 20.214 19.000 -0.462 0.000 1.313 14 A HN 0.568 nan 8.150 nan 0.000 0.411 15 F N 0.391 120.255 119.950 -0.143 0.000 2.565 15 F HA 0.734 5.261 4.527 -0.000 0.000 0.313 15 F C -0.579 175.189 175.800 -0.054 0.000 1.091 15 F CA -0.415 57.606 58.000 0.034 0.000 0.915 15 F CB 1.994 41.174 39.000 0.299 0.000 1.208 15 F HN 0.712 nan 8.300 nan 0.000 0.453 16 Q N 4.185 123.338 119.800 -1.079 0.000 2.268 16 Q HA 0.300 4.640 4.340 -0.000 0.000 0.266 16 Q C -1.304 174.078 176.000 -1.030 0.000 1.006 16 Q CA -0.749 54.503 55.803 -0.919 0.000 0.824 16 Q CB 2.046 30.722 28.738 -0.103 0.000 1.306 16 Q HN 0.866 nan 8.270 nan 0.000 0.424 17 S N 2.692 117.789 115.700 -1.004 0.000 2.811 17 S HA 0.315 4.785 4.470 -0.000 0.000 0.325 17 S C 0.803 175.282 174.600 -0.201 0.000 1.224 17 S CA 1.765 59.707 58.200 -0.430 0.000 1.125 17 S CB -0.759 62.352 63.200 -0.148 0.000 0.867 17 S HN 1.027 nan 8.310 nan 0.000 0.512 18 G N 5.485 114.229 108.800 -0.093 0.000 2.261 18 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.228 18 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.228 18 G C -0.685 174.197 174.900 -0.030 0.000 2.090 18 G CA -0.311 44.763 45.100 -0.044 0.000 1.588 18 G HN 0.748 nan 8.290 nan 0.000 0.520 19 K N 2.299 122.673 120.400 -0.044 0.000 2.436 19 K HA 0.467 4.787 4.320 -0.000 0.000 0.275 19 K C -0.024 176.628 176.600 0.086 0.000 0.999 19 K CA 0.105 56.398 56.287 0.009 0.000 0.980 19 K CB 0.629 33.099 32.500 -0.051 0.000 0.919 19 K HN 0.413 nan 8.250 nan 0.000 0.484 20 D N 1.035 121.494 120.400 0.098 0.000 2.329 20 D HA 0.122 4.762 4.640 -0.000 0.000 0.246 20 D C -0.128 176.306 176.300 0.225 0.000 1.111 20 D CA -0.490 53.535 54.000 0.041 0.000 0.941 20 D CB 0.465 41.279 40.800 0.023 0.000 1.169 20 D HN 0.135 nan 8.370 nan 0.000 0.441 21 F N 1.240 121.383 119.950 0.322 0.000 2.406 21 F HA -0.115 4.412 4.527 -0.000 0.000 0.388 21 F C 0.579 176.498 175.800 0.198 0.000 0.948 21 F CA 0.706 58.814 58.000 0.181 0.000 1.182 21 F CB -0.755 38.348 39.000 0.173 0.000 0.890 21 F HN 0.134 nan 8.300 nan 0.000 0.570 22 F N -0.974 119.105 119.950 0.217 0.000 2.668 22 F HA 0.588 5.115 4.527 -0.000 0.000 0.309 22 F C -0.662 175.157 175.800 0.031 0.000 1.117 22 F CA -1.565 56.491 58.000 0.094 0.000 0.951 22 F CB 1.134 40.175 39.000 0.070 0.000 1.323 22 F HN 0.430 nan 8.300 nan 0.000 0.451 23 E N 0.985 121.292 120.200 0.178 0.000 2.374 23 E HA 0.656 5.006 4.350 -0.000 0.000 0.260 23 E C -1.502 175.175 176.600 0.128 0.000 1.101 23 E CA -0.657 55.774 56.400 0.052 0.000 0.907 23 E CB 1.557 31.275 29.700 0.030 0.000 1.014 23 E HN 0.599 nan 8.360 nan 0.000 0.427 24 V N 1.974 121.898 119.914 0.017 0.000 2.888 24 V HA 0.398 4.518 4.120 -0.000 0.000 0.309 24 V C -0.230 175.705 176.094 -0.265 0.000 1.114 24 V CA -0.651 61.648 62.300 -0.002 0.000 0.940 24 V CB 1.922 33.799 31.823 0.091 0.000 1.021 24 V HN 0.943 nan 8.190 nan 0.000 0.426 25 T N -0.898 113.402 114.554 -0.423 0.000 2.864 25 T HA 0.430 4.780 4.350 -0.000 0.000 0.289 25 T C 0.734 174.855 174.700 -0.966 0.000 1.082 25 T CA -0.132 61.488 62.100 -0.800 0.000 1.009 25 T CB 1.989 70.614 68.868 -0.405 0.000 1.234 25 T HN 0.731 nan 8.240 nan 0.000 0.526 26 E N 0.596 120.191 120.200 -1.009 0.000 2.401 26 E HA -0.078 4.272 4.350 -0.000 0.000 0.199 26 E C 1.707 178.215 176.600 -0.153 0.000 1.023 26 E CA 1.448 57.641 56.400 -0.345 0.000 0.859 26 E CB -0.940 28.736 29.700 -0.041 0.000 0.780 26 E HN 0.757 nan 8.360 nan 0.000 0.523 27 A N 1.164 123.866 122.820 -0.198 0.000 2.016 27 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 27 A C 1.411 178.962 177.584 -0.055 0.000 1.162 27 A CA 1.083 53.060 52.037 -0.100 0.000 0.662 27 A CB -0.232 18.711 19.000 -0.094 0.000 0.812 27 A HN 0.149 nan 8.150 nan 0.000 0.450 28 D N -0.159 120.203 120.400 -0.064 0.000 2.348 28 D HA -0.013 4.627 4.640 -0.000 0.000 0.216 28 D C 1.438 177.786 176.300 0.079 0.000 0.970 28 D CA 0.549 54.569 54.000 0.034 0.000 0.889 28 D CB -0.014 40.834 40.800 0.079 0.000 0.912 28 D HN 0.419 nan 8.370 nan 0.000 0.524 29 L N -0.201 121.037 121.223 0.026 0.000 2.529 29 L HA 0.137 4.477 4.340 -0.000 0.000 0.223 29 L C 0.627 177.517 176.870 0.033 0.000 1.113 29 L CA 0.395 55.272 54.840 0.061 0.000 0.861 29 L CB 0.081 42.190 42.059 0.083 0.000 1.012 29 L HN -0.097 nan 8.230 nan 0.000 0.461 30 K N -0.012 120.391 120.400 0.004 0.000 2.130 30 K HA 0.472 4.792 4.320 -0.000 0.000 0.268 30 K C 0.749 177.334 176.600 -0.025 0.000 0.983 30 K CA 0.355 56.624 56.287 -0.029 0.000 0.893 30 K CB 1.758 34.237 32.500 -0.035 0.000 1.066 30 K HN 0.062 nan 8.250 nan 0.000 0.450 31 G N 1.686 110.453 108.800 -0.054 0.000 2.194 31 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.236 31 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.236 31 G C -0.107 174.777 174.900 -0.026 0.000 0.987 31 G CA -0.017 45.061 45.100 -0.036 0.000 0.635 31 G HN 0.508 nan 8.290 nan 0.000 0.520 32 K N -1.572 118.806 120.400 -0.037 0.000 2.555 32 K HA 0.414 4.734 4.320 -0.000 0.000 0.279 32 K C -1.412 175.170 176.600 -0.029 0.000 0.986 32 K CA -1.015 55.284 56.287 0.019 0.000 0.880 32 K CB 1.439 33.998 32.500 0.099 0.000 1.474 32 K HN 0.023 nan 8.250 nan 0.000 0.433 33 W N 2.428 123.773 121.300 0.076 0.000 2.546 33 W HA 0.148 4.808 4.660 -0.000 0.000 0.323 33 W C 0.245 176.830 176.519 0.111 0.000 1.272 33 W CA 0.142 57.538 57.345 0.085 0.000 1.404 33 W CB 0.639 30.136 29.460 0.061 0.000 1.411 33 W HN 0.355 nan 8.180 nan 0.000 0.480 34 S N 4.510 120.377 115.700 0.278 0.000 2.537 34 S HA 0.742 5.212 4.470 -0.000 0.000 0.301 34 S C -0.796 173.982 174.600 0.296 0.000 1.092 34 S CA -1.041 57.349 58.200 0.315 0.000 1.048 34 S CB 2.125 65.569 63.200 0.405 0.000 1.053 34 S HN 0.489 nan 8.310 nan 0.000 0.501 35 I N 2.205 122.927 120.570 0.253 0.000 2.476 35 I HA 0.590 4.760 4.170 -0.000 0.000 0.281 35 I C -1.045 175.152 176.117 0.133 0.000 1.040 35 I CA -1.054 60.360 61.300 0.189 0.000 1.094 35 I CB 1.362 39.439 38.000 0.128 0.000 1.219 35 I HN 0.669 nan 8.210 nan 0.000 0.450 36 V N 8.227 128.206 119.914 0.108 0.000 2.394 36 V HA 0.675 4.795 4.120 -0.000 0.000 0.282 36 V C -0.900 175.151 176.094 -0.072 0.000 1.031 36 V CA -0.134 62.130 62.300 -0.060 0.000 0.881 36 V CB 1.610 33.212 31.823 -0.369 0.000 0.982 36 V HN 0.622 nan 8.190 nan 0.000 0.451 37 V N 6.580 126.425 119.914 -0.115 0.000 2.448 37 V HA 0.681 4.801 4.120 -0.000 0.000 0.295 37 V C -0.883 175.221 176.094 0.017 0.000 1.025 37 V CA -0.538 61.773 62.300 0.018 0.000 0.859 37 V CB 1.268 33.103 31.823 0.020 0.000 0.988 37 V HN 0.776 nan 8.190 nan 0.000 0.431 38 F N 6.533 126.589 119.950 0.177 0.000 2.399 38 F HA 0.835 5.362 4.527 -0.000 0.000 0.328 38 F C -0.062 175.929 175.800 0.318 0.000 1.084 38 F CA -0.068 58.044 58.000 0.187 0.000 1.053 38 F CB 1.662 40.718 39.000 0.093 0.000 1.209 38 F HN 0.792 nan 8.300 nan 0.000 0.502 39 Y N 0.385 120.849 120.300 0.273 0.000 2.581 39 Y HA 0.544 5.094 4.550 -0.000 0.000 0.337 39 Y C -2.793 173.205 175.900 0.163 0.000 1.108 39 Y CA -3.265 54.953 58.100 0.198 0.000 1.033 39 Y CB 0.310 38.886 38.460 0.192 0.000 1.318 39 Y HN 0.229 nan 8.280 nan 0.000 0.459 40 P HA -0.063 nan 4.420 nan 0.000 0.203 40 P C -0.458 176.775 177.300 -0.111 0.000 1.087 40 P CA 3.204 66.312 63.100 0.013 0.000 0.952 40 P CB 0.034 31.780 31.700 0.077 0.000 0.758 41 A N -2.083 120.697 122.820 -0.068 0.000 2.594 41 A HA 0.453 4.773 4.320 -0.000 0.000 0.295 41 A C -1.231 176.222 177.584 -0.219 0.000 1.071 41 A CA -0.634 51.303 52.037 -0.166 0.000 0.685 41 A CB 0.769 19.681 19.000 -0.146 0.000 1.285 41 A HN -0.065 nan 8.150 nan 0.000 0.405 42 D N 0.029 120.187 120.400 -0.402 0.000 2.360 42 D HA 0.437 5.077 4.640 -0.000 0.000 0.242 42 D C 0.325 176.003 176.300 -1.036 0.000 1.184 42 D CA 0.312 53.612 54.000 -1.166 0.000 0.930 42 D CB -0.055 40.227 40.800 -0.863 0.000 1.161 42 D HN 0.481 nan 8.370 nan 0.000 0.447 43 F N -1.109 117.821 119.950 -1.699 0.000 3.079 43 F HA -0.281 4.246 4.527 -0.000 0.000 0.285 43 F C 1.256 176.816 175.800 -0.399 0.000 0.819 43 F CA 0.609 58.170 58.000 -0.731 0.000 1.067 43 F CB -2.007 36.706 39.000 -0.479 0.000 1.263 43 F HN 0.141 nan 8.300 nan 0.000 0.458 44 S N -0.566 114.999 115.700 -0.225 0.000 2.606 44 S HA 0.307 4.777 4.470 -0.000 0.000 0.257 44 S C 1.345 175.947 174.600 0.002 0.000 1.327 44 S CA -0.352 57.762 58.200 -0.142 0.000 0.984 44 S CB 0.534 63.714 63.200 -0.033 0.000 0.941 44 S HN 0.087 nan 8.310 nan 0.000 0.576 45 F N 1.430 121.429 119.950 0.083 0.000 2.163 45 F HA 0.076 4.603 4.527 -0.000 0.000 0.297 45 F C 1.323 177.188 175.800 0.108 0.000 1.094 45 F CA 0.609 58.664 58.000 0.091 0.000 1.290 45 F CB -1.194 37.844 39.000 0.064 0.000 1.017 45 F HN 0.445 nan 8.300 nan 0.000 0.483 46 V N -0.642 119.453 119.914 0.301 0.000 2.694 46 V HA -0.022 4.098 4.120 -0.000 0.000 0.306 46 V C 0.299 176.527 176.094 0.224 0.000 1.054 46 V CA -2.031 60.401 62.300 0.221 0.000 1.161 46 V CB -0.751 31.184 31.823 0.186 0.000 0.916 46 V HN 0.172 nan 8.190 nan 0.000 0.490 47 C N 7.990 127.398 119.300 0.180 0.000 2.648 47 C HA 0.248 4.708 4.460 -0.000 0.000 0.419 47 C C -0.136 174.947 174.990 0.155 0.000 1.352 47 C CA -0.333 58.782 59.018 0.163 0.000 1.816 47 C CB -0.165 27.641 27.740 0.109 0.000 2.598 47 C HN 0.895 nan 8.230 nan 0.000 0.598 48 P HA -0.036 nan 4.420 nan 0.000 0.274 48 P C 1.113 178.421 177.300 0.013 0.000 1.370 48 P CA 0.733 63.889 63.100 0.093 0.000 0.760 48 P CB -0.271 31.412 31.700 -0.030 0.000 1.308 49 T N 0.796 115.374 114.554 0.040 0.000 2.565 49 T HA -0.236 4.114 4.350 -0.000 0.000 0.265 49 T C 1.617 176.324 174.700 0.011 0.000 1.082 49 T CA 1.754 63.867 62.100 0.022 0.000 1.173 49 T CB -0.517 68.374 68.868 0.037 0.000 0.864 49 T HN 0.384 nan 8.240 nan 0.000 0.425 50 E N 0.529 120.744 120.200 0.026 0.000 2.068 50 E HA -0.178 4.172 4.350 -0.000 0.000 0.207 50 E C 2.309 178.905 176.600 -0.008 0.000 1.032 50 E CA 1.192 57.603 56.400 0.018 0.000 0.839 50 E CB -0.344 29.381 29.700 0.042 0.000 0.758 50 E HN 0.249 nan 8.360 nan 0.000 0.457 51 L N 1.214 122.413 121.223 -0.040 0.000 2.012 51 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 51 L C 2.588 179.471 176.870 0.022 0.000 1.073 51 L CA 2.094 56.907 54.840 -0.045 0.000 0.748 51 L CB -1.492 40.459 42.059 -0.181 0.000 0.891 51 L HN 0.355 nan 8.230 nan 0.000 0.431 52 E N -1.066 119.116 120.200 -0.029 0.000 2.152 52 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 52 E C 1.442 178.053 176.600 0.019 0.000 0.983 52 E CA 0.924 57.316 56.400 -0.014 0.000 0.818 52 E CB -0.295 29.372 29.700 -0.054 0.000 0.758 52 E HN 0.415 nan 8.360 nan 0.000 0.467 53 D N 1.363 121.770 120.400 0.010 0.000 2.123 53 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 53 D C 2.191 178.503 176.300 0.021 0.000 0.992 53 D CA 1.402 55.410 54.000 0.013 0.000 0.833 53 D CB 0.009 40.813 40.800 0.008 0.000 0.954 53 D HN 0.132 nan 8.370 nan 0.000 0.455 54 V N 0.988 120.909 119.914 0.011 0.000 2.515 54 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 54 V C 2.448 178.578 176.094 0.061 0.000 1.058 54 V CA 1.225 63.509 62.300 -0.026 0.000 1.064 54 V CB -0.420 31.299 31.823 -0.173 0.000 0.675 54 V HN 0.084 nan 8.190 nan 0.000 0.461 55 Q N 0.931 120.832 119.800 0.170 0.000 2.084 55 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 55 Q C 2.168 178.275 176.000 0.178 0.000 0.978 55 Q CA 1.732 57.676 55.803 0.236 0.000 0.844 55 Q CB -0.292 28.518 28.738 0.120 0.000 0.898 55 Q HN 0.561 nan 8.270 nan 0.000 0.426 56 K N 0.426 120.886 120.400 0.099 0.000 1.991 56 K HA -0.157 4.163 4.320 -0.000 0.000 0.212 56 K C 1.736 178.383 176.600 0.079 0.000 1.049 56 K CA 1.496 57.825 56.287 0.070 0.000 0.932 56 K CB -0.333 32.190 32.500 0.038 0.000 0.717 56 K HN 0.313 nan 8.250 nan 0.000 0.441 57 E N 0.390 120.632 120.200 0.070 0.000 2.409 57 E HA -0.167 4.183 4.350 -0.000 0.000 0.198 57 E C 1.784 178.442 176.600 0.097 0.000 1.024 57 E CA 0.506 56.939 56.400 0.055 0.000 0.861 57 E CB -0.350 29.367 29.700 0.028 0.000 0.788 57 E HN 0.340 nan 8.360 nan 0.000 0.521 58 Y N 1.949 122.245 120.300 -0.006 0.000 2.165 58 Y HA -0.248 4.302 4.550 -0.000 0.000 0.286 58 Y C 2.315 178.213 175.900 -0.004 0.000 1.155 58 Y CA 1.058 59.157 58.100 -0.001 0.000 1.164 58 Y CB -0.657 37.850 38.460 0.078 0.000 0.978 58 Y HN 0.041 nan 8.280 nan 0.000 0.513 59 A N 0.481 123.287 122.820 -0.023 0.000 1.859 59 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 59 A C 2.216 179.715 177.584 -0.142 0.000 1.209 59 A CA 2.300 54.267 52.037 -0.117 0.000 0.639 59 A CB -0.896 18.082 19.000 -0.037 0.000 0.835 59 A HN 0.526 nan 8.150 nan 0.000 0.450 60 E N -0.272 119.882 120.200 -0.076 0.000 2.051 60 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 60 E C 2.141 178.690 176.600 -0.084 0.000 0.991 60 E CA 1.138 57.496 56.400 -0.069 0.000 0.799 60 E CB -0.525 29.151 29.700 -0.040 0.000 0.748 60 E HN 0.663 nan 8.360 nan 0.000 0.449 61 L N 0.835 122.014 121.223 -0.073 0.000 2.081 61 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 61 L C 2.668 179.477 176.870 -0.103 0.000 1.080 61 L CA 1.324 56.129 54.840 -0.058 0.000 0.754 61 L CB -0.306 41.761 42.059 0.013 0.000 0.893 61 L HN 0.089 nan 8.230 nan 0.000 0.433 62 K N 0.063 120.327 120.400 -0.227 0.000 2.097 62 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 62 K C 2.099 178.620 176.600 -0.132 0.000 1.050 62 K CA 1.148 57.289 56.287 -0.242 0.000 0.938 62 K CB 0.108 32.349 32.500 -0.432 0.000 0.718 62 K HN 0.254 nan 8.250 nan 0.000 0.442 63 K N 0.262 120.591 120.400 -0.118 0.000 2.103 63 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 63 K C 1.580 178.147 176.600 -0.055 0.000 1.048 63 K CA 1.075 57.316 56.287 -0.077 0.000 0.930 63 K CB -0.073 32.386 32.500 -0.069 0.000 0.716 63 K HN 0.036 nan 8.250 nan 0.000 0.444 64 L N 0.108 121.296 121.223 -0.058 0.000 2.650 64 L HA 0.072 4.412 4.340 -0.000 0.000 0.235 64 L C 0.936 177.797 176.870 -0.015 0.000 1.149 64 L CA 0.817 55.624 54.840 -0.055 0.000 0.887 64 L CB -0.427 41.579 42.059 -0.088 0.000 1.021 64 L HN 0.404 nan 8.230 nan 0.000 0.441 65 G N -0.587 108.217 108.800 0.006 0.000 2.225 65 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.264 65 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.264 65 G C 0.018 174.998 174.900 0.135 0.000 1.060 65 G CA 0.192 45.331 45.100 0.065 0.000 0.833 65 G HN 0.133 nan 8.290 nan 0.000 0.498 66 V N -0.271 119.697 119.914 0.090 0.000 2.581 66 V HA 0.736 4.856 4.120 -0.000 0.000 0.303 66 V C 0.176 176.332 176.094 0.103 0.000 1.041 66 V CA -0.743 61.645 62.300 0.147 0.000 0.907 66 V CB 1.959 33.852 31.823 0.116 0.000 0.994 66 V HN 0.435 nan 8.190 nan 0.000 0.442 67 E N 2.823 123.095 120.200 0.121 0.000 2.207 67 E HA 0.670 5.020 4.350 -0.000 0.000 0.270 67 E C -1.436 175.119 176.600 -0.074 0.000 0.927 67 E CA -0.438 55.979 56.400 0.028 0.000 0.799 67 E CB 2.079 31.754 29.700 -0.042 0.000 1.172 67 E HN 0.356 nan 8.360 nan 0.000 0.404 68 V N 4.322 124.108 119.914 -0.213 0.000 2.495 68 V HA 0.461 4.581 4.120 -0.000 0.000 0.298 68 V C -1.133 174.640 176.094 -0.535 0.000 1.031 68 V CA -0.709 61.368 62.300 -0.372 0.000 0.871 68 V CB 0.951 32.420 31.823 -0.590 0.000 0.988 68 V HN 0.594 nan 8.190 nan 0.000 0.432 69 Y N 2.025 122.247 120.300 -0.131 0.000 2.361 69 Y HA 0.586 5.136 4.550 -0.000 0.000 0.337 69 Y C 0.455 176.276 175.900 -0.133 0.000 0.965 69 Y CA -0.635 57.420 58.100 -0.076 0.000 1.091 69 Y CB 2.255 40.664 38.460 -0.084 0.000 1.182 69 Y HN 0.663 nan 8.280 nan 0.000 0.450 70 S N 2.168 117.945 115.700 0.127 0.000 2.525 70 S HA 0.894 5.364 4.470 -0.000 0.000 0.290 70 S C -1.072 173.582 174.600 0.089 0.000 1.152 70 S CA -0.528 57.750 58.200 0.129 0.000 1.072 70 S CB 1.465 64.799 63.200 0.224 0.000 1.027 70 S HN 0.409 nan 8.310 nan 0.000 0.500 71 V N 2.567 122.530 119.914 0.081 0.000 2.808 71 V HA 0.825 4.945 4.120 -0.000 0.000 0.308 71 V C -0.435 175.599 176.094 -0.099 0.000 1.099 71 V CA -0.348 61.896 62.300 -0.094 0.000 0.920 71 V CB 1.950 33.407 31.823 -0.609 0.000 1.014 71 V HN 1.259 nan 8.190 nan 0.000 0.425 72 S N 0.947 116.584 115.700 -0.105 0.000 2.579 72 S HA 0.406 4.876 4.470 -0.000 0.000 0.272 72 S C 0.384 174.940 174.600 -0.074 0.000 1.141 72 S CA 0.062 58.086 58.200 -0.295 0.000 0.843 72 S CB 1.856 64.607 63.200 -0.748 0.000 1.122 72 S HN 0.969 nan 8.310 nan 0.000 0.468 73 T N -1.043 113.457 114.554 -0.090 0.000 3.308 73 T HA 0.139 4.489 4.350 -0.000 0.000 0.255 73 T C 0.062 174.707 174.700 -0.092 0.000 1.162 73 T CA 0.145 62.213 62.100 -0.054 0.000 1.031 73 T CB -0.803 68.036 68.868 -0.048 0.000 0.973 73 T HN 0.583 nan 8.240 nan 0.000 0.544 74 D N 2.962 123.266 120.400 -0.160 0.000 2.358 74 D HA 0.218 4.858 4.640 -0.000 0.000 0.244 74 D C 0.738 176.877 176.300 -0.268 0.000 1.163 74 D CA 0.091 53.946 54.000 -0.241 0.000 0.945 74 D CB 1.293 41.869 40.800 -0.373 0.000 1.152 74 D HN 0.427 nan 8.370 nan 0.000 0.451 75 T N -1.648 112.765 114.554 -0.235 0.000 2.904 75 T HA 0.048 4.398 4.350 -0.000 0.000 0.290 75 T C 1.547 176.038 174.700 -0.349 0.000 1.018 75 T CA -0.543 61.427 62.100 -0.216 0.000 1.075 75 T CB 0.704 69.500 68.868 -0.120 0.000 0.986 75 T HN 0.421 nan 8.240 nan 0.000 0.523 76 H N 0.924 119.755 119.070 -0.399 0.000 2.489 76 H HA -0.069 4.487 4.556 -0.000 0.000 0.293 76 H C 1.240 176.435 175.328 -0.222 0.000 1.066 76 H CA 0.914 56.831 56.048 -0.217 0.000 1.305 76 H CB -0.741 28.799 29.762 -0.370 0.000 1.386 76 H HN 0.592 nan 8.280 nan 0.000 0.551 77 F N 1.410 120.927 119.950 -0.722 0.000 2.075 77 F HA -0.144 4.383 4.527 -0.000 0.000 0.297 77 F C 2.896 178.627 175.800 -0.115 0.000 1.113 77 F CA 1.271 59.018 58.000 -0.421 0.000 1.218 77 F CB -1.094 37.657 39.000 -0.416 0.000 0.984 77 F HN 0.159 nan 8.300 nan 0.000 0.472 78 V N -0.379 119.580 119.914 0.076 0.000 2.626 78 V HA -0.242 3.878 4.120 -0.000 0.000 0.252 78 V C 2.533 178.715 176.094 0.146 0.000 1.067 78 V CA 1.900 64.279 62.300 0.132 0.000 1.081 78 V CB -0.564 31.305 31.823 0.077 0.000 0.686 78 V HN 0.333 nan 8.190 nan 0.000 0.468 79 H N 0.637 119.792 119.070 0.141 0.000 2.321 79 H HA -0.153 4.403 4.556 -0.000 0.000 0.300 79 H C 2.287 177.639 175.328 0.040 0.000 1.087 79 H CA 2.219 58.393 56.048 0.210 0.000 1.319 79 H CB -0.212 29.720 29.762 0.282 0.000 1.379 79 H HN 0.495 nan 8.280 nan 0.000 0.501 80 K N 0.554 120.876 120.400 -0.130 0.000 2.002 80 K HA -0.100 4.220 4.320 -0.000 0.000 0.209 80 K C 2.388 178.926 176.600 -0.103 0.000 1.048 80 K CA 1.187 57.065 56.287 -0.683 0.000 0.930 80 K CB -0.067 32.100 32.500 -0.554 0.000 0.714 80 K HN 0.160 nan 8.250 nan 0.000 0.438 81 A N 0.983 123.867 122.820 0.107 0.000 1.859 81 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 81 A C 1.978 179.772 177.584 0.351 0.000 1.198 81 A CA 1.810 54.003 52.037 0.260 0.000 0.629 81 A CB -1.385 17.842 19.000 0.378 0.000 0.830 81 A HN 0.733 nan 8.150 nan 0.000 0.446 82 W N 0.209 121.484 121.300 -0.042 0.000 2.335 82 W HA -0.229 4.431 4.660 -0.000 0.000 0.311 82 W C 2.194 178.649 176.519 -0.107 0.000 1.213 82 W CA 1.904 58.977 57.345 -0.453 0.000 1.274 82 W CB -1.100 27.893 29.460 -0.779 0.000 1.148 82 W HN 0.659 nan 8.180 nan 0.000 0.498 83 H N -0.126 118.941 119.070 -0.005 0.000 2.387 83 H HA -0.146 4.410 4.556 -0.000 0.000 0.299 83 H C 1.981 177.291 175.328 -0.029 0.000 1.099 83 H CA 2.691 58.703 56.048 -0.061 0.000 1.315 83 H CB -0.071 29.787 29.762 0.160 0.000 1.380 83 H HN 0.331 nan 8.280 nan 0.000 0.513 84 E N -0.473 119.743 120.200 0.027 0.000 2.042 84 E HA -0.043 4.307 4.350 -0.000 0.000 0.189 84 E C 0.791 177.398 176.600 0.012 0.000 0.974 84 E CA 0.835 57.230 56.400 -0.008 0.000 0.806 84 E CB 0.076 29.812 29.700 0.061 0.000 0.769 84 E HN 0.525 nan 8.360 nan 0.000 0.451 85 N N 0.809 119.580 118.700 0.119 0.000 2.542 85 N HA 0.047 4.787 4.740 -0.000 0.000 0.234 85 N C -0.989 174.617 175.510 0.160 0.000 1.257 85 N CA 0.090 53.240 53.050 0.167 0.000 0.883 85 N CB 0.717 39.375 38.487 0.284 0.000 1.197 85 N HN -0.126 nan 8.380 nan 0.000 0.488 86 S N -0.359 115.350 115.700 0.014 0.000 2.605 86 S HA 0.234 4.704 4.470 -0.000 0.000 0.279 86 S C -2.144 172.365 174.600 -0.152 0.000 1.166 86 S CA -1.128 57.044 58.200 -0.046 0.000 0.975 86 S CB 1.219 64.349 63.200 -0.116 0.000 1.111 86 S HN -0.073 nan 8.310 nan 0.000 0.465 87 P HA -0.041 nan 4.420 nan 0.000 0.215 87 P C 1.462 178.665 177.300 -0.162 0.000 1.157 87 P CA 1.766 64.796 63.100 -0.118 0.000 0.863 87 P CB -0.127 31.535 31.700 -0.062 0.000 0.787 88 A N 0.623 123.352 122.820 -0.152 0.000 1.842 88 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 88 A C 2.525 179.945 177.584 -0.273 0.000 1.206 88 A CA 2.719 54.653 52.037 -0.173 0.000 0.630 88 A CB -1.825 17.094 19.000 -0.136 0.000 0.839 88 A HN 0.159 nan 8.150 nan 0.000 0.447 89 V N 0.393 120.039 119.914 -0.447 0.000 2.867 89 V HA -0.019 4.101 4.120 -0.000 0.000 0.260 89 V C 2.075 177.940 176.094 -0.381 0.000 1.099 89 V CA 2.243 64.197 62.300 -0.577 0.000 1.122 89 V CB -0.878 30.195 31.823 -1.250 0.000 0.708 89 V HN 0.582 nan 8.190 nan 0.000 0.490 90 G N -0.014 108.522 108.800 -0.440 0.000 2.509 90 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 90 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 90 G C 1.632 176.304 174.900 -0.380 0.000 1.124 90 G CA 0.993 45.692 45.100 -0.668 0.000 0.776 90 G HN 0.796 nan 8.290 nan 0.000 0.547 91 S N -0.191 115.389 115.700 -0.201 0.000 2.562 91 S HA 0.236 4.706 4.470 -0.000 0.000 0.221 91 S C 0.948 175.502 174.600 -0.076 0.000 0.975 91 S CA -0.486 57.653 58.200 -0.102 0.000 0.918 91 S CB -0.146 63.002 63.200 -0.087 0.000 0.772 91 S HN 0.233 nan 8.310 nan 0.000 0.531 92 I N 2.642 123.146 120.570 -0.109 0.000 2.587 92 I HA 0.073 4.243 4.170 -0.000 0.000 0.284 92 I C 1.070 176.963 176.117 -0.374 0.000 1.134 92 I CA 0.209 61.282 61.300 -0.378 0.000 1.410 92 I CB 0.635 38.258 38.000 -0.629 0.000 1.392 92 I HN 0.358 nan 8.210 nan 0.000 0.545 93 E N 4.985 124.918 120.200 -0.444 0.000 2.413 93 E HA 0.009 4.359 4.350 -0.000 0.000 0.203 93 E C -0.205 176.152 176.600 -0.405 0.000 0.957 93 E CA -0.039 56.198 56.400 -0.272 0.000 0.950 93 E CB 0.252 29.983 29.700 0.051 0.000 0.957 93 E HN 0.646 nan 8.360 nan 0.000 0.497 94 Y N 0.569 120.487 120.300 -0.638 0.000 2.240 94 Y HA 0.244 4.794 4.550 -0.000 0.000 0.341 94 Y C 0.723 176.383 175.900 -0.399 0.000 1.326 94 Y CA -1.382 56.308 58.100 -0.684 0.000 1.569 94 Y CB 0.151 37.988 38.460 -1.039 0.000 1.426 94 Y HN -0.282 nan 8.280 nan 0.000 0.587 95 I N 2.094 122.620 120.570 -0.073 0.000 2.648 95 I HA 0.042 4.212 4.170 -0.000 0.000 0.284 95 I C -0.144 175.980 176.117 0.012 0.000 1.153 95 I CA -0.043 61.248 61.300 -0.014 0.000 1.426 95 I CB -0.056 38.024 38.000 0.133 0.000 1.381 95 I HN 0.686 nan 8.210 nan 0.000 0.571 96 M N 7.248 126.800 119.600 -0.080 0.000 2.018 96 M HA 0.462 4.942 4.480 -0.000 0.000 0.311 96 M C -0.350 175.883 176.300 -0.112 0.000 0.928 96 M CA -0.273 54.940 55.300 -0.144 0.000 0.911 96 M CB 1.346 33.819 32.600 -0.211 0.000 1.447 96 M HN 0.325 nan 8.290 nan 0.000 0.407 97 I N 1.542 122.090 120.570 -0.037 0.000 2.581 97 I HA 0.460 4.630 4.170 -0.000 0.000 0.288 97 I C 0.890 177.131 176.117 0.206 0.000 1.047 97 I CA -0.388 60.940 61.300 0.047 0.000 1.374 97 I CB 1.309 39.321 38.000 0.021 0.000 1.423 97 I HN 0.676 nan 8.210 nan 0.000 0.549 98 G N 2.417 111.357 108.800 0.233 0.000 2.417 98 G HA2 0.355 4.315 3.960 -0.000 0.000 0.320 98 G HA3 0.355 4.315 3.960 -0.000 0.000 0.320 98 G C -0.957 173.998 174.900 0.092 0.000 1.204 98 G CA -0.137 45.110 45.100 0.245 0.000 0.923 98 G HN 0.618 nan 8.290 nan 0.000 0.466 99 D N 2.542 122.980 120.400 0.064 0.000 2.943 99 D HA 0.279 4.919 4.640 -0.000 0.000 0.347 99 D C -1.049 175.258 176.300 0.012 0.000 1.305 99 D CA -1.833 52.189 54.000 0.037 0.000 0.870 99 D CB 1.375 42.205 40.800 0.051 0.000 1.081 99 D HN 0.188 nan 8.370 nan 0.000 0.492 100 P HA -0.119 nan 4.420 nan 0.000 0.223 100 P C 1.112 178.412 177.300 -0.001 0.000 1.151 100 P CA 0.676 63.769 63.100 -0.011 0.000 0.787 100 P CB 0.227 31.919 31.700 -0.013 0.000 0.788 101 S N -1.016 114.690 115.700 0.010 0.000 2.489 101 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 101 S C 1.368 175.974 174.600 0.011 0.000 0.995 101 S CA 0.364 58.571 58.200 0.013 0.000 0.934 101 S CB -0.837 62.376 63.200 0.022 0.000 0.771 101 S HN 0.153 nan 8.310 nan 0.000 0.522 102 Q N -0.453 119.355 119.800 0.013 0.000 2.282 102 Q HA -0.239 4.101 4.340 -0.000 0.000 0.182 102 Q C 1.461 177.471 176.000 0.017 0.000 0.609 102 Q CA 1.414 57.223 55.803 0.011 0.000 1.397 102 Q CB -2.740 25.996 28.738 -0.003 0.000 1.458 102 Q HN 0.902 nan 8.270 nan 0.000 0.852 103 T N -0.768 113.801 114.554 0.025 0.000 2.720 103 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 103 T C 1.496 176.212 174.700 0.027 0.000 1.037 103 T CA 1.439 63.556 62.100 0.027 0.000 1.144 103 T CB -0.409 68.487 68.868 0.047 0.000 0.864 103 T HN 0.587 nan 8.240 nan 0.000 0.444 104 I N 0.281 120.868 120.570 0.028 0.000 2.500 104 I HA -0.039 4.131 4.170 -0.000 0.000 0.252 104 I C 2.135 178.365 176.117 0.189 0.000 1.142 104 I CA 1.100 62.409 61.300 0.016 0.000 1.451 104 I CB -0.226 37.631 38.000 -0.239 0.000 1.093 104 I HN 0.182 nan 8.210 nan 0.000 0.430 105 S N 1.190 116.974 115.700 0.141 0.000 2.383 105 S HA -0.130 4.340 4.470 -0.000 0.000 0.227 105 S C 2.026 176.575 174.600 -0.085 0.000 1.026 105 S CA 1.332 59.534 58.200 0.004 0.000 0.981 105 S CB -0.392 62.804 63.200 -0.007 0.000 0.818 105 S HN 0.519 nan 8.310 nan 0.000 0.472 106 R N 1.276 121.759 120.500 -0.029 0.000 2.092 106 R HA -0.030 4.310 4.340 -0.000 0.000 0.231 106 R C 2.205 178.473 176.300 -0.054 0.000 1.119 106 R CA 1.226 57.301 56.100 -0.042 0.000 0.970 106 R CB -0.161 30.124 30.300 -0.026 0.000 0.864 106 R HN 0.438 nan 8.270 nan 0.000 0.440 107 Q N -0.850 118.916 119.800 -0.055 0.000 2.224 107 Q HA -0.118 4.222 4.340 -0.000 0.000 0.203 107 Q C 1.099 176.931 176.000 -0.280 0.000 0.970 107 Q CA 1.133 56.844 55.803 -0.153 0.000 0.865 107 Q CB 0.126 28.755 28.738 -0.181 0.000 0.922 107 Q HN 0.343 nan 8.270 nan 0.000 0.445 108 F N 0.762 120.577 119.950 -0.224 0.000 2.773 108 F HA 0.035 4.562 4.527 -0.000 0.000 0.304 108 F C 0.098 175.793 175.800 -0.175 0.000 1.129 108 F CA 0.049 57.859 58.000 -0.317 0.000 1.378 108 F CB 0.186 38.805 39.000 -0.634 0.000 1.095 108 F HN -0.001 nan 8.300 nan 0.000 0.565 109 D N 0.468 120.849 120.400 -0.031 0.000 2.735 109 D HA -0.207 4.433 4.640 -0.000 0.000 0.235 109 D C 0.339 176.632 176.300 -0.012 0.000 1.175 109 D CA 0.566 54.557 54.000 -0.014 0.000 0.683 109 D CB -0.877 39.934 40.800 0.018 0.000 1.008 109 D HN 0.185 nan 8.370 nan 0.000 0.416 110 V N 1.334 121.176 119.914 -0.120 0.000 3.415 110 V HA 0.303 4.423 4.120 -0.000 0.000 0.315 110 V C -0.067 175.915 176.094 -0.187 0.000 1.516 110 V CA -0.290 61.903 62.300 -0.179 0.000 1.122 110 V CB 0.365 31.946 31.823 -0.402 0.000 0.988 110 V HN 0.377 nan 8.190 nan 0.000 0.474 111 L N 1.846 122.989 121.223 -0.133 0.000 2.276 111 L HA 0.468 4.808 4.340 -0.000 0.000 0.286 111 L C 0.277 177.116 176.870 -0.053 0.000 1.061 111 L CA 0.452 55.238 54.840 -0.090 0.000 0.807 111 L CB 1.141 43.159 42.059 -0.068 0.000 1.177 111 L HN 0.299 nan 8.230 nan 0.000 0.429 112 N N 3.779 122.454 118.700 -0.040 0.000 2.482 112 N HA 0.006 4.746 4.740 -0.000 0.000 0.242 112 N C 0.464 175.961 175.510 -0.022 0.000 1.100 112 N CA -0.479 52.556 53.050 -0.025 0.000 0.946 112 N CB 0.593 39.071 38.487 -0.016 0.000 1.227 112 N HN 0.733 nan 8.380 nan 0.000 0.508 113 E N 2.719 122.907 120.200 -0.020 0.000 2.095 113 E HA -0.329 4.021 4.350 -0.000 0.000 0.212 113 E C 1.410 178.001 176.600 -0.014 0.000 1.044 113 E CA 2.052 58.442 56.400 -0.017 0.000 0.857 113 E CB -0.066 29.626 29.700 -0.014 0.000 0.764 113 E HN 0.885 nan 8.360 nan 0.000 0.462 114 E N 0.063 120.256 120.200 -0.011 0.000 2.152 114 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 114 E C 1.853 178.447 176.600 -0.011 0.000 0.983 114 E CA 1.688 58.082 56.400 -0.010 0.000 0.818 114 E CB -0.280 29.416 29.700 -0.006 0.000 0.758 114 E HN 0.268 nan 8.360 nan 0.000 0.467 115 T N -3.497 111.049 114.554 -0.012 0.000 3.057 115 T HA 0.296 4.646 4.350 -0.000 0.000 0.254 115 T C 1.620 176.308 174.700 -0.021 0.000 1.094 115 T CA 0.355 62.447 62.100 -0.014 0.000 1.088 115 T CB 0.282 69.144 68.868 -0.010 0.000 0.934 115 T HN 0.456 nan 8.240 nan 0.000 0.497 116 G N 1.264 110.050 108.800 -0.022 0.000 2.160 116 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.251 116 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.251 116 G C -0.156 174.724 174.900 -0.034 0.000 1.008 116 G CA 0.454 45.537 45.100 -0.027 0.000 0.724 116 G HN 0.650 nan 8.290 nan 0.000 0.514 117 L N -0.691 120.512 121.223 -0.033 0.000 2.303 117 L HA 0.885 5.225 4.340 -0.000 0.000 0.266 117 L C 0.754 177.603 176.870 -0.034 0.000 1.011 117 L CA -0.850 53.966 54.840 -0.039 0.000 0.818 117 L CB 1.872 43.910 42.059 -0.035 0.000 1.326 117 L HN 0.246 nan 8.230 nan 0.000 0.435 118 A N -0.012 122.791 122.820 -0.029 0.000 2.264 118 A HA 0.484 4.804 4.320 -0.000 0.000 0.304 118 A C -0.803 176.784 177.584 0.006 0.000 1.100 118 A CA -0.579 51.441 52.037 -0.027 0.000 0.839 118 A CB 0.414 19.444 19.000 0.049 0.000 1.121 118 A HN 0.690 nan 8.150 nan 0.000 0.496 119 D N 0.060 120.451 120.400 -0.014 0.000 2.348 119 D HA 0.252 4.892 4.640 -0.000 0.000 0.249 119 D C -0.202 176.162 176.300 0.108 0.000 1.110 119 D CA -0.144 53.875 54.000 0.033 0.000 0.967 119 D CB 0.654 41.457 40.800 0.005 0.000 1.139 119 D HN 0.414 nan 8.370 nan 0.000 0.466 120 R N 0.493 121.062 120.500 0.115 0.000 2.878 120 R HA 0.385 4.725 4.340 -0.000 0.000 0.239 120 R C 0.342 176.722 176.300 0.134 0.000 1.515 120 R CA -0.205 55.990 56.100 0.158 0.000 1.210 120 R CB 0.016 30.392 30.300 0.125 0.000 1.209 120 R HN 0.262 nan 8.270 nan 0.000 0.610 121 G N 0.708 109.636 108.800 0.214 0.000 2.495 121 G HA2 0.412 4.372 3.960 -0.000 0.000 0.318 121 G HA3 0.412 4.372 3.960 -0.000 0.000 0.318 121 G C -0.761 174.302 174.900 0.271 0.000 1.257 121 G CA -0.299 44.894 45.100 0.156 0.000 0.962 121 G HN 0.194 nan 8.290 nan 0.000 0.483 122 T N 1.390 115.957 114.554 0.022 0.000 2.812 122 T HA 0.601 4.951 4.350 -0.000 0.000 0.282 122 T C -1.187 173.493 174.700 -0.034 0.000 0.990 122 T CA -0.103 62.064 62.100 0.112 0.000 0.960 122 T CB 0.877 69.773 68.868 0.047 0.000 0.948 122 T HN 0.278 nan 8.240 nan 0.000 0.438 123 F N 1.924 121.937 119.950 0.105 0.000 2.546 123 F HA 0.664 5.191 4.527 -0.000 0.000 0.320 123 F C 0.061 175.943 175.800 0.137 0.000 1.076 123 F CA -1.456 56.631 58.000 0.145 0.000 0.928 123 F CB 1.296 40.425 39.000 0.215 0.000 1.189 123 F HN 0.322 nan 8.300 nan 0.000 0.465 124 I N 4.028 124.806 120.570 0.346 0.000 2.406 124 I HA 0.458 4.628 4.170 -0.000 0.000 0.290 124 I C -0.890 175.425 176.117 0.330 0.000 0.999 124 I CA -0.497 60.992 61.300 0.314 0.000 1.124 124 I CB 1.606 39.774 38.000 0.280 0.000 1.289 124 I HN 0.392 nan 8.210 nan 0.000 0.441 125 I N 5.147 125.888 120.570 0.285 0.000 2.406 125 I HA 0.252 4.422 4.170 -0.000 0.000 0.290 125 I C -0.482 175.555 176.117 -0.133 0.000 0.999 125 I CA -0.878 60.504 61.300 0.137 0.000 1.124 125 I CB 1.692 39.777 38.000 0.142 0.000 1.289 125 I HN 0.539 nan 8.210 nan 0.000 0.441 126 D N 6.293 126.435 120.400 -0.430 0.000 2.358 126 D HA 0.162 4.802 4.640 -0.000 0.000 0.244 126 D C -2.147 173.666 176.300 -0.811 0.000 1.163 126 D CA -2.236 50.999 54.000 -1.275 0.000 0.945 126 D CB 0.292 40.533 40.800 -0.932 0.000 1.152 126 D HN 0.174 nan 8.370 nan 0.000 0.451 127 P HA -0.114 nan 4.420 nan 0.000 0.224 127 P C 0.220 177.370 177.300 -0.251 0.000 1.142 127 P CA 1.020 63.846 63.100 -0.455 0.000 0.778 127 P CB 0.150 31.625 31.700 -0.375 0.000 0.764 128 D N -2.277 117.975 120.400 -0.247 0.000 2.349 128 D HA 0.118 4.758 4.640 -0.000 0.000 0.214 128 D C 1.446 177.686 176.300 -0.100 0.000 1.063 128 D CA 0.698 54.616 54.000 -0.136 0.000 0.847 128 D CB 0.022 40.756 40.800 -0.109 0.000 0.933 128 D HN 0.090 nan 8.370 nan 0.000 0.513 129 G N 0.834 109.567 108.800 -0.112 0.000 2.132 129 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.228 129 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.228 129 G C 0.176 175.058 174.900 -0.030 0.000 1.000 129 G CA 0.100 45.171 45.100 -0.048 0.000 0.693 129 G HN 0.235 nan 8.290 nan 0.000 0.515 130 V N 0.944 120.829 119.914 -0.048 0.000 2.483 130 V HA 0.605 4.725 4.120 -0.000 0.000 0.295 130 V C 0.705 176.827 176.094 0.048 0.000 1.035 130 V CA -1.037 61.259 62.300 -0.006 0.000 0.896 130 V CB 1.642 33.456 31.823 -0.015 0.000 0.986 130 V HN 0.260 nan 8.190 nan 0.000 0.447 131 I N 4.471 125.103 120.570 0.102 0.000 2.517 131 I HA 0.148 4.318 4.170 -0.000 0.000 0.285 131 I C 1.188 177.411 176.117 0.176 0.000 1.106 131 I CA 0.682 62.102 61.300 0.199 0.000 1.402 131 I CB 0.782 38.946 38.000 0.273 0.000 1.399 131 I HN 0.574 nan 8.210 nan 0.000 0.535 132 Q N 4.843 124.767 119.800 0.207 0.000 2.378 132 Q HA 0.478 4.818 4.340 -0.000 0.000 0.229 132 Q C 0.047 176.150 176.000 0.171 0.000 0.882 132 Q CA 0.193 56.114 55.803 0.196 0.000 0.936 132 Q CB 0.929 29.834 28.738 0.280 0.000 1.092 132 Q HN 0.746 nan 8.270 nan 0.000 0.535 133 A N 0.500 123.427 122.820 0.178 0.000 2.547 133 A HA 0.743 5.063 4.320 -0.000 0.000 0.297 133 A C -1.254 176.355 177.584 0.041 0.000 1.056 133 A CA -0.537 51.562 52.037 0.105 0.000 0.688 133 A CB 1.265 20.325 19.000 0.100 0.000 1.282 133 A HN 0.112 nan 8.150 nan 0.000 0.400 134 I N 1.069 121.600 120.570 -0.064 0.000 2.569 134 I HA 0.504 4.674 4.170 -0.000 0.000 0.290 134 I C -0.554 175.426 176.117 -0.228 0.000 1.088 134 I CA -0.219 60.911 61.300 -0.282 0.000 1.047 134 I CB 2.340 40.201 38.000 -0.233 0.000 1.237 134 I HN 0.835 nan 8.210 nan 0.000 0.421 135 E N 7.661 127.683 120.200 -0.297 0.000 2.281 135 E HA 0.575 4.925 4.350 -0.000 0.000 0.266 135 E C -1.794 174.713 176.600 -0.156 0.000 0.893 135 E CA -0.475 55.829 56.400 -0.159 0.000 0.798 135 E CB 1.760 31.408 29.700 -0.086 0.000 1.245 135 E HN 0.560 nan 8.360 nan 0.000 0.410 136 I N 4.202 124.710 120.570 -0.103 0.000 2.439 136 I HA 0.381 4.551 4.170 -0.000 0.000 0.283 136 I C -0.586 175.522 176.117 -0.016 0.000 1.023 136 I CA -0.930 60.337 61.300 -0.055 0.000 1.100 136 I CB 1.433 39.398 38.000 -0.058 0.000 1.238 136 I HN 0.378 nan 8.210 nan 0.000 0.445 137 N N 3.852 122.558 118.700 0.009 0.000 2.404 137 N HA 0.710 5.450 4.740 -0.000 0.000 0.297 137 N C -0.294 175.234 175.510 0.031 0.000 1.163 137 N CA -0.557 52.504 53.050 0.018 0.000 0.864 137 N CB 2.170 40.671 38.487 0.024 0.000 1.247 137 N HN 0.613 nan 8.380 nan 0.000 0.510 138 A N -0.115 122.722 122.820 0.029 0.000 2.272 138 A HA 0.216 4.536 4.320 -0.000 0.000 0.275 138 A C -0.140 177.472 177.584 0.045 0.000 1.096 138 A CA -0.461 51.597 52.037 0.034 0.000 0.822 138 A CB 0.093 19.109 19.000 0.027 0.000 1.088 138 A HN 0.580 nan 8.150 nan 0.000 0.495 139 D N 0.011 120.441 120.400 0.051 0.000 2.472 139 D HA 0.348 4.988 4.640 -0.000 0.000 0.248 139 D C 1.163 177.496 176.300 0.055 0.000 1.174 139 D CA 2.193 56.230 54.000 0.063 0.000 0.883 139 D CB 0.800 41.639 40.800 0.065 0.000 1.149 139 D HN 0.923 nan 8.370 nan 0.000 0.488 140 G N 2.999 111.835 108.800 0.059 0.000 2.659 140 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.202 140 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.202 140 G C 0.431 175.357 174.900 0.043 0.000 1.186 140 G CA -0.477 44.653 45.100 0.050 0.000 0.783 140 G HN 0.531 nan 8.290 nan 0.000 0.521 141 I N 3.463 124.056 120.570 0.038 0.000 2.505 141 I HA 0.471 4.641 4.170 -0.000 0.000 0.287 141 I C 1.353 177.493 176.117 0.037 0.000 1.104 141 I CA 0.309 61.628 61.300 0.032 0.000 1.387 141 I CB 0.813 38.829 38.000 0.025 0.000 1.404 141 I HN 0.335 nan 8.210 nan 0.000 0.528 142 G N 5.876 114.697 108.800 0.034 0.000 2.476 142 G HA2 0.458 4.418 3.960 -0.000 0.000 0.269 142 G HA3 0.458 4.418 3.960 -0.000 0.000 0.269 142 G C -0.265 174.652 174.900 0.029 0.000 1.195 142 G CA -0.741 44.381 45.100 0.037 0.000 0.843 142 G HN 0.584 nan 8.290 nan 0.000 0.545 143 R N 0.379 120.898 120.500 0.031 0.000 2.265 143 R HA 0.173 4.513 4.340 -0.000 0.000 0.319 143 R C -0.954 175.355 176.300 0.016 0.000 1.006 143 R CA -0.583 55.530 56.100 0.022 0.000 0.880 143 R CB 1.317 31.634 30.300 0.028 0.000 1.077 143 R HN 0.532 nan 8.270 nan 0.000 0.454 144 D N 2.413 122.819 120.400 0.009 0.000 2.352 144 D HA 0.114 4.754 4.640 -0.000 0.000 0.245 144 D C 0.898 177.199 176.300 0.002 0.000 1.224 144 D CA 0.007 54.011 54.000 0.006 0.000 0.879 144 D CB 1.217 42.019 40.800 0.003 0.000 1.057 144 D HN 0.597 nan 8.370 nan 0.000 0.491 145 A N 3.057 125.878 122.820 0.001 0.000 2.019 145 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 145 A C 2.167 179.748 177.584 -0.005 0.000 1.164 145 A CA 1.754 53.788 52.037 -0.005 0.000 0.644 145 A CB -0.536 18.460 19.000 -0.006 0.000 0.805 145 A HN 0.615 nan 8.150 nan 0.000 0.449 146 S N 0.201 115.899 115.700 -0.003 0.000 2.368 146 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 146 S C 1.906 176.500 174.600 -0.009 0.000 1.029 146 S CA 1.817 60.014 58.200 -0.006 0.000 0.988 146 S CB -1.688 61.510 63.200 -0.005 0.000 0.838 146 S HN 0.857 nan 8.310 nan 0.000 0.462 147 T N -0.112 114.437 114.554 -0.008 0.000 3.139 147 T HA 0.111 4.461 4.350 -0.000 0.000 0.267 147 T C 1.369 176.062 174.700 -0.011 0.000 1.164 147 T CA 0.507 62.600 62.100 -0.010 0.000 1.075 147 T CB -0.602 68.262 68.868 -0.008 0.000 0.904 147 T HN 0.164 nan 8.240 nan 0.000 0.540 148 L N 1.467 122.684 121.223 -0.009 0.000 2.068 148 L HA 0.249 4.589 4.340 -0.000 0.000 0.204 148 L C 2.546 179.405 176.870 -0.019 0.000 1.076 148 L CA 1.258 56.094 54.840 -0.007 0.000 0.753 148 L CB -0.811 41.246 42.059 -0.004 0.000 0.910 148 L HN 0.517 nan 8.230 nan 0.000 0.439 149 I N -2.202 118.353 120.570 -0.025 0.000 2.335 149 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 149 I C 2.006 178.091 176.117 -0.054 0.000 1.129 149 I CA 1.666 62.942 61.300 -0.041 0.000 1.402 149 I CB -0.422 37.556 38.000 -0.036 0.000 1.069 149 I HN 0.299 nan 8.210 nan 0.000 0.424 150 N N 1.997 120.672 118.700 -0.042 0.000 2.171 150 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 150 N C 1.751 177.230 175.510 -0.051 0.000 1.021 150 N CA 1.376 54.398 53.050 -0.047 0.000 0.854 150 N CB -0.268 38.198 38.487 -0.036 0.000 0.994 150 N HN 0.547 nan 8.380 nan 0.000 0.426 151 K N 0.991 121.370 120.400 -0.036 0.000 2.026 151 K HA -0.070 4.250 4.320 -0.000 0.000 0.208 151 K C 2.089 178.652 176.600 -0.061 0.000 1.048 151 K CA 0.893 57.165 56.287 -0.024 0.000 0.929 151 K CB -0.455 32.048 32.500 0.005 0.000 0.713 151 K HN 0.013 nan 8.250 nan 0.000 0.439 152 V N 1.719 121.578 119.914 -0.091 0.000 2.407 152 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 152 V C 1.906 177.794 176.094 -0.344 0.000 1.055 152 V CA 1.764 63.930 62.300 -0.222 0.000 1.049 152 V CB -0.233 31.487 31.823 -0.170 0.000 0.662 152 V HN 0.246 nan 8.190 nan 0.000 0.455 153 K N 0.194 120.472 120.400 -0.203 0.000 2.002 153 K HA -0.054 4.266 4.320 -0.000 0.000 0.209 153 K C 2.427 178.958 176.600 -0.115 0.000 1.048 153 K CA 1.545 57.731 56.287 -0.168 0.000 0.930 153 K CB -0.618 31.823 32.500 -0.099 0.000 0.714 153 K HN 0.588 nan 8.250 nan 0.000 0.438 154 A N 1.583 124.358 122.820 -0.074 0.000 1.892 154 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 154 A C 2.372 179.962 177.584 0.011 0.000 1.188 154 A CA 2.235 54.264 52.037 -0.012 0.000 0.631 154 A CB -0.900 18.091 19.000 -0.016 0.000 0.822 154 A HN 0.397 nan 8.150 nan 0.000 0.447 155 A N -0.944 121.832 122.820 -0.073 0.000 1.883 155 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 155 A C 2.141 179.651 177.584 -0.124 0.000 1.186 155 A CA 1.805 53.813 52.037 -0.048 0.000 0.624 155 A CB -0.630 18.313 19.000 -0.095 0.000 0.822 155 A HN 0.676 nan 8.150 nan 0.000 0.444 156 Q N -2.288 117.249 119.800 -0.438 0.000 2.119 156 Q HA -0.169 4.171 4.340 -0.000 0.000 0.201 156 Q C 1.989 177.951 176.000 -0.063 0.000 0.972 156 Q CA 1.623 57.215 55.803 -0.353 0.000 0.847 156 Q CB -0.315 28.104 28.738 -0.533 0.000 0.903 156 Q HN 0.835 nan 8.270 nan 0.000 0.433 157 Y N 0.977 121.215 120.300 -0.104 0.000 2.070 157 Y HA -0.269 4.281 4.550 -0.000 0.000 0.279 157 Y C 2.122 178.025 175.900 0.005 0.000 1.134 157 Y CA 1.544 59.618 58.100 -0.042 0.000 1.113 157 Y CB -0.354 38.080 38.460 -0.044 0.000 0.981 157 Y HN -0.171 nan 8.280 nan 0.000 0.487 158 V N 1.208 121.221 119.914 0.164 0.000 2.546 158 V HA -0.336 3.784 4.120 -0.000 0.000 0.254 158 V C 2.360 178.477 176.094 0.037 0.000 1.076 158 V CA 2.053 64.419 62.300 0.110 0.000 1.087 158 V CB -0.992 30.924 31.823 0.155 0.000 0.674 158 V HN 0.328 nan 8.190 nan 0.000 0.470 159 R N 2.149 122.693 120.500 0.073 0.000 2.096 159 R HA -0.214 4.126 4.340 -0.000 0.000 0.240 159 R C 1.962 178.282 176.300 0.032 0.000 1.139 159 R CA 2.326 58.504 56.100 0.130 0.000 0.952 159 R CB -0.366 30.095 30.300 0.268 0.000 0.854 159 R HN 0.783 nan 8.270 nan 0.000 0.436 160 E N -1.449 118.711 120.200 -0.067 0.000 2.558 160 E HA 0.125 4.475 4.350 -0.000 0.000 0.205 160 E C -0.601 175.883 176.600 -0.193 0.000 1.006 160 E CA -0.249 56.090 56.400 -0.103 0.000 0.961 160 E CB 0.288 29.930 29.700 -0.098 0.000 1.044 160 E HN 0.184 nan 8.360 nan 0.000 0.465 161 N N 1.869 120.430 118.700 -0.232 0.000 2.651 161 N HA 0.212 4.952 4.740 -0.000 0.000 0.277 161 N C -2.871 172.600 175.510 -0.066 0.000 1.787 161 N CA -1.140 51.769 53.050 -0.236 0.000 0.818 161 N CB 1.372 39.485 38.487 -0.624 0.000 1.316 161 N HN 0.098 nan 8.380 nan 0.000 0.503 162 P HA 0.078 nan 4.420 nan 0.000 0.266 162 P C 1.166 178.487 177.300 0.035 0.000 1.195 162 P CA 0.969 64.080 63.100 0.019 0.000 0.768 162 P CB 0.611 32.319 31.700 0.014 0.000 0.838 163 G N 2.492 111.322 108.800 0.050 0.000 2.353 163 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.258 163 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.258 163 G C 0.935 175.876 174.900 0.067 0.000 1.013 163 G CA 0.243 45.374 45.100 0.050 0.000 0.622 163 G HN 0.598 nan 8.290 nan 0.000 0.535 164 E N 0.274 120.529 120.200 0.093 0.000 2.533 164 E HA 0.137 4.487 4.350 -0.000 0.000 0.201 164 E C 1.100 177.786 176.600 0.143 0.000 1.097 164 E CA 0.402 56.882 56.400 0.132 0.000 0.887 164 E CB 0.024 29.848 29.700 0.206 0.000 0.855 164 E HN 0.428 nan 8.360 nan 0.000 0.540 165 V N 1.382 121.364 119.914 0.113 0.000 2.670 165 V HA -0.025 4.095 4.120 -0.000 0.000 0.344 165 V C 0.490 176.610 176.094 0.043 0.000 1.648 165 V CA -0.141 62.207 62.300 0.080 0.000 1.673 165 V CB -1.734 30.134 31.823 0.076 0.000 1.382 165 V HN 0.454 nan 8.190 nan 0.000 0.503 166 C N 0.000 119.321 119.300 0.036 0.000 2.653 166 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 166 C CA 0.000 59.030 59.018 0.020 0.000 1.963 166 C CB 0.000 27.745 27.740 0.008 0.000 2.134 166 C HN 0.000 nan 8.230 nan 0.000 0.568