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 1ua8_1_A DATA FIRST_RESID 1 DATA SEQUENCE DAASDLKSRL DKVSSFHASF TQKVTDGXXX XXQEGQGDLW VKRPNLFNWH DATA SEQUENCE MTQPDESILV SDGKTLWFYN PFVEQATATW LKDATGNTPF MLIARNQSSD DATA SEQUENCE WQQYNIKQNG DDFVLTPKAX XXNLKQFTIN VGRDGTIHQF SAVEQDDQRS DATA SEQUENCE SYQLKSQQNG AVDAAKFTFT PPQGVTVDDQ RK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.336 176.300 0.060 0.000 2.045 1 D CA 0.000 54.024 54.000 0.040 0.000 0.868 1 D CB 0.000 40.824 40.800 0.040 0.000 0.688 2 A N 0.118 122.982 122.820 0.074 0.000 1.940 2 A HA 0.199 4.519 4.320 0.000 0.000 0.219 2 A C 2.160 179.819 177.584 0.125 0.000 1.176 2 A CA 3.385 55.511 52.037 0.148 0.000 0.631 2 A CB -1.237 17.838 19.000 0.125 0.000 0.814 2 A HN 0.863 nan 8.150 nan 0.000 0.446 3 A N 0.302 123.152 122.820 0.051 0.000 1.855 3 A HA -0.077 4.243 4.320 0.000 0.000 0.215 3 A C 2.548 180.093 177.584 -0.064 0.000 1.191 3 A CA 2.341 54.364 52.037 -0.023 0.000 0.613 3 A CB -1.034 18.009 19.000 0.071 0.000 0.829 3 A HN 1.016 nan 8.150 nan 0.000 0.442 4 S N -0.423 115.282 115.700 0.007 0.000 2.402 4 S HA -0.191 4.280 4.470 0.000 0.000 0.229 4 S C 1.736 176.326 174.600 -0.016 0.000 1.021 4 S CA 1.415 59.622 58.200 0.011 0.000 0.974 4 S CB -0.505 62.715 63.200 0.033 0.000 0.800 4 S HN 0.610 nan 8.310 nan 0.000 0.484 5 D N 0.926 121.331 120.400 0.007 0.000 2.144 5 D HA -0.093 4.547 4.640 0.000 0.000 0.200 5 D C 1.959 178.214 176.300 -0.075 0.000 0.978 5 D CA 1.152 55.172 54.000 0.035 0.000 0.833 5 D CB -0.110 40.775 40.800 0.141 0.000 0.961 5 D HN 0.420 nan 8.370 nan 0.000 0.470 6 L N 1.839 122.890 121.223 -0.288 0.000 2.017 6 L HA -0.128 4.213 4.340 0.000 0.000 0.208 6 L C 2.393 178.961 176.870 -0.504 0.000 1.073 6 L CA 1.898 56.273 54.840 -0.774 0.000 0.745 6 L CB -0.796 40.519 42.059 -1.240 0.000 0.894 6 L HN -0.137 nan 8.230 nan 0.000 0.432 7 K N -1.157 119.027 120.400 -0.360 0.000 2.152 7 K HA -0.193 4.128 4.320 0.000 0.000 0.206 7 K C 2.304 178.889 176.600 -0.026 0.000 1.048 7 K CA 1.490 57.734 56.287 -0.073 0.000 0.933 7 K CB -0.266 32.297 32.500 0.105 0.000 0.721 7 K HN 0.471 nan 8.250 nan 0.000 0.447 8 S N 0.454 116.127 115.700 -0.045 0.000 2.355 8 S HA -0.106 4.364 4.470 0.000 0.000 0.222 8 S C 1.921 176.511 174.600 -0.015 0.000 1.031 8 S CA 0.963 59.157 58.200 -0.009 0.000 0.993 8 S CB -0.153 63.048 63.200 0.002 0.000 0.859 8 S HN 0.393 nan 8.310 nan 0.000 0.453 9 R N 0.304 120.773 120.500 -0.052 0.000 2.096 9 R HA 0.024 4.365 4.340 0.000 0.000 0.235 9 R C 2.338 178.615 176.300 -0.039 0.000 1.127 9 R CA 1.561 57.636 56.100 -0.042 0.000 0.968 9 R CB -0.509 29.752 30.300 -0.065 0.000 0.861 9 R HN 0.425 nan 8.270 nan 0.000 0.440 10 L N 0.376 121.567 121.223 -0.053 0.000 2.179 10 L HA -0.105 4.235 4.340 0.000 0.000 0.208 10 L C 1.386 178.293 176.870 0.062 0.000 1.096 10 L CA 0.781 55.626 54.840 0.009 0.000 0.779 10 L CB -0.219 41.862 42.059 0.036 0.000 0.922 10 L HN 0.078 nan 8.230 nan 0.000 0.443 11 D N -0.044 120.386 120.400 0.051 0.000 2.348 11 D HA -0.137 4.503 4.640 0.000 0.000 0.216 11 D C 1.983 178.319 176.300 0.060 0.000 0.970 11 D CA 0.625 54.663 54.000 0.063 0.000 0.889 11 D CB 0.204 41.036 40.800 0.054 0.000 0.912 11 D HN 0.052 nan 8.370 nan 0.000 0.524 12 K N 0.167 120.594 120.400 0.046 0.000 2.097 12 K HA -0.042 4.279 4.320 0.000 0.000 0.206 12 K C 0.117 176.755 176.600 0.064 0.000 1.049 12 K CA 0.679 56.992 56.287 0.043 0.000 0.933 12 K CB 0.226 32.741 32.500 0.025 0.000 0.717 12 K HN -0.111 nan 8.250 nan 0.000 0.442 13 V N 1.964 121.931 119.914 0.089 0.000 2.304 13 V HA 0.110 4.230 4.120 0.000 0.000 0.278 13 V C 0.798 177.021 176.094 0.215 0.000 1.018 13 V CA 0.010 62.399 62.300 0.148 0.000 0.814 13 V CB 1.047 32.954 31.823 0.141 0.000 1.021 13 V HN 0.360 nan 8.190 nan 0.000 0.440 14 S N 2.486 118.287 115.700 0.168 0.000 2.428 14 S HA 0.038 4.508 4.470 0.000 0.000 0.230 14 S C 0.863 175.558 174.600 0.158 0.000 1.014 14 S CA 0.717 59.002 58.200 0.142 0.000 0.957 14 S CB 0.197 63.456 63.200 0.098 0.000 0.784 14 S HN 0.710 nan 8.310 nan 0.000 0.499 15 S N -0.095 115.738 115.700 0.222 0.000 2.543 15 S HA 0.699 5.169 4.470 0.000 0.000 0.271 15 S C -1.272 173.541 174.600 0.355 0.000 1.148 15 S CA -0.964 57.361 58.200 0.209 0.000 0.914 15 S CB 1.006 64.318 63.200 0.186 0.000 1.096 15 S HN 0.734 nan 8.310 nan 0.000 0.471 16 F N 1.172 121.282 119.950 0.266 0.000 2.807 16 F HA 0.576 5.103 4.527 0.000 0.000 0.316 16 F C -1.422 174.574 175.800 0.327 0.000 1.162 16 F CA -0.966 57.184 58.000 0.251 0.000 0.910 16 F CB 0.960 40.061 39.000 0.168 0.000 1.314 16 F HN 0.738 nan 8.300 nan 0.000 0.454 17 H N 0.997 120.337 119.070 0.450 0.000 2.744 17 H HA 0.829 5.385 4.556 0.000 0.000 0.339 17 H C -1.928 173.500 175.328 0.166 0.000 1.004 17 H CA -0.848 55.255 56.048 0.091 0.000 1.257 17 H CB 1.577 31.304 29.762 -0.059 0.000 1.552 17 H HN 1.164 nan 8.280 nan 0.000 0.522 18 A N 3.648 126.568 122.820 0.166 0.000 2.422 18 A HA 0.447 4.767 4.320 0.000 0.000 0.302 18 A C -0.830 176.702 177.584 -0.088 0.000 1.041 18 A CA -0.613 51.383 52.037 -0.068 0.000 0.708 18 A CB 1.559 20.639 19.000 0.133 0.000 1.257 18 A HN 0.697 nan 8.150 nan 0.000 0.414 19 S N 0.812 116.315 115.700 -0.328 0.000 2.525 19 S HA 0.898 5.368 4.470 0.000 0.000 0.290 19 S C -0.787 173.676 174.600 -0.229 0.000 1.152 19 S CA -0.388 57.746 58.200 -0.110 0.000 1.072 19 S CB 0.588 63.701 63.200 -0.145 0.000 1.027 19 S HN 0.462 nan 8.310 nan 0.000 0.500 20 F N 0.325 120.445 119.950 0.284 0.000 2.588 20 F HA 0.578 5.105 4.527 0.000 0.000 0.314 20 F C 0.572 176.529 175.800 0.261 0.000 1.069 20 F CA -0.716 57.458 58.000 0.290 0.000 0.931 20 F CB 2.352 41.605 39.000 0.422 0.000 1.260 20 F HN 0.749 nan 8.300 nan 0.000 0.465 21 T N -0.568 114.186 114.554 0.335 0.000 2.837 21 T HA 0.463 4.813 4.350 0.000 0.000 0.285 21 T C -0.766 173.995 174.700 0.102 0.000 0.984 21 T CA -0.760 61.449 62.100 0.181 0.000 1.049 21 T CB 1.770 70.687 68.868 0.082 0.000 0.947 21 T HN 0.688 nan 8.240 nan 0.000 0.472 22 Q N 1.521 121.335 119.800 0.024 0.000 2.309 22 Q HA 0.452 4.793 4.340 0.000 0.000 0.264 22 Q C -1.372 174.513 176.000 -0.193 0.000 1.008 22 Q CA -0.865 54.790 55.803 -0.247 0.000 0.853 22 Q CB 1.195 29.840 28.738 -0.155 0.000 1.314 22 Q HN 0.706 nan 8.270 nan 0.000 0.448 23 K N 2.908 123.135 120.400 -0.289 0.000 2.604 23 K HA 0.377 4.697 4.320 0.000 0.000 0.247 23 K C -1.446 175.049 176.600 -0.175 0.000 0.956 23 K CA -0.554 55.632 56.287 -0.168 0.000 0.896 23 K CB 2.128 34.549 32.500 -0.131 0.000 1.131 23 K HN 0.351 nan 8.250 nan 0.000 0.440 24 V N 2.958 122.808 119.914 -0.106 0.000 2.407 24 V HA 0.362 4.482 4.120 0.000 0.000 0.278 24 V C 0.429 176.499 176.094 -0.040 0.000 1.037 24 V CA -0.337 61.922 62.300 -0.069 0.000 0.900 24 V CB 1.134 32.944 31.823 -0.021 0.000 0.983 24 V HN 0.947 nan 8.190 nan 0.000 0.459 25 T N 0.496 115.029 114.554 -0.035 0.000 2.742 25 T HA 0.791 5.141 4.350 0.000 0.000 0.282 25 T C -1.224 173.471 174.700 -0.009 0.000 1.025 25 T CA -0.707 61.380 62.100 -0.021 0.000 1.020 25 T CB 2.363 71.214 68.868 -0.028 0.000 1.317 25 T HN 0.543 nan 8.240 nan 0.000 0.538 26 D N -1.101 119.296 120.400 -0.005 0.000 2.342 26 D HA 0.447 5.087 4.640 0.000 0.000 0.154 26 D C 0.124 176.424 176.300 0.001 0.000 1.159 26 D CA 1.308 55.308 54.000 0.001 0.000 1.206 26 D CB 0.099 40.904 40.800 0.008 0.000 1.872 26 D HN 1.321 nan 8.370 nan 0.000 0.617 34 E N -0.554 119.635 120.200 -0.017 0.000 3.439 34 E HA -0.118 4.232 4.350 0.000 0.000 0.149 34 E C -1.482 175.126 176.600 0.013 0.000 1.846 34 E CA 1.389 57.784 56.400 -0.009 0.000 0.770 34 E CB -1.029 28.667 29.700 -0.006 0.000 1.082 34 E HN 0.889 nan 8.360 nan 0.000 0.357 35 G N 2.334 111.152 108.800 0.029 0.000 2.788 35 G HA2 0.740 4.700 3.960 0.000 0.000 0.293 35 G HA3 0.740 4.700 3.960 0.000 0.000 0.293 35 G C -1.194 173.772 174.900 0.110 0.000 1.392 35 G CA -0.512 44.631 45.100 0.072 0.000 0.810 35 G HN 0.337 nan 8.290 nan 0.000 0.508 36 Q N -1.888 117.993 119.800 0.136 0.000 2.462 36 Q HA 0.751 5.092 4.340 0.000 0.000 0.285 36 Q C -0.251 175.827 176.000 0.130 0.000 1.035 36 Q CA -0.224 55.677 55.803 0.163 0.000 0.799 36 Q CB 2.698 31.483 28.738 0.077 0.000 1.452 36 Q HN 1.246 nan 8.270 nan 0.000 0.404 37 G N 0.329 109.218 108.800 0.150 0.000 2.523 37 G HA2 0.561 4.521 3.960 0.000 0.000 0.291 37 G HA3 0.561 4.521 3.960 0.000 0.000 0.291 37 G C -1.860 173.008 174.900 -0.053 0.000 1.450 37 G CA -0.681 44.256 45.100 -0.270 0.000 0.790 37 G HN 0.466 nan 8.290 nan 0.000 0.496 38 D N -0.576 119.678 120.400 -0.243 0.000 2.362 38 D HA 0.557 5.198 4.640 0.000 0.000 0.247 38 D C -0.754 175.643 176.300 0.162 0.000 1.050 38 D CA -0.348 53.631 54.000 -0.036 0.000 0.839 38 D CB 2.697 43.302 40.800 -0.324 0.000 1.283 38 D HN 0.354 nan 8.370 nan 0.000 0.477 39 L N 2.992 124.455 121.223 0.400 0.000 2.325 39 L HA 0.547 4.888 4.340 0.000 0.000 0.281 39 L C -1.650 175.385 176.870 0.275 0.000 1.004 39 L CA -0.538 54.648 54.840 0.577 0.000 0.823 39 L CB 0.778 43.335 42.059 0.830 0.000 1.236 39 L HN 0.412 nan 8.230 nan 0.000 0.415 40 W N 5.875 127.399 121.300 0.374 0.000 2.587 40 W HA 0.689 5.349 4.660 0.000 0.000 0.324 40 W C -1.172 175.505 176.519 0.263 0.000 1.040 40 W CA -0.710 56.773 57.345 0.229 0.000 1.222 40 W CB 2.163 31.669 29.460 0.077 0.000 1.381 40 W HN 0.209 nan 8.180 nan 0.000 0.483 41 V N 3.114 123.095 119.914 0.113 0.000 2.760 41 V HA 0.407 4.527 4.120 0.000 0.000 0.309 41 V C -0.522 175.535 176.094 -0.060 0.000 1.077 41 V CA -1.115 61.132 62.300 -0.089 0.000 0.910 41 V CB 2.424 33.878 31.823 -0.615 0.000 1.008 41 V HN 0.424 nan 8.190 nan 0.000 0.424 42 K N 4.476 124.735 120.400 -0.236 0.000 2.690 42 K HA 0.514 4.835 4.320 0.000 0.000 0.243 42 K C -0.276 176.199 176.600 -0.207 0.000 0.982 42 K CA -0.673 55.486 56.287 -0.213 0.000 0.955 42 K CB 1.138 33.426 32.500 -0.354 0.000 1.185 42 K HN 0.690 nan 8.250 nan 0.000 0.467 43 R N 3.062 123.519 120.500 -0.072 0.000 2.734 43 R HA 0.050 4.390 4.340 0.000 0.000 0.266 43 R C -1.640 174.629 176.300 -0.052 0.000 1.044 43 R CA -1.279 54.795 56.100 -0.044 0.000 1.128 43 R CB -0.001 30.307 30.300 0.013 0.000 1.010 43 R HN 0.428 nan 8.270 nan 0.000 0.461 44 P HA -0.118 nan 4.420 nan 0.000 0.213 44 P C -0.175 177.102 177.300 -0.038 0.000 1.170 44 P CA 1.432 64.512 63.100 -0.034 0.000 0.898 44 P CB 0.224 31.907 31.700 -0.028 0.000 0.787 45 N N -1.778 116.896 118.700 -0.044 0.000 2.299 45 N HA 0.209 4.949 4.740 0.000 0.000 0.246 45 N C -0.614 174.904 175.510 0.013 0.000 1.254 45 N CA -0.220 52.833 53.050 0.005 0.000 0.879 45 N CB 0.422 38.923 38.487 0.023 0.000 1.214 45 N HN 0.018 nan 8.380 nan 0.000 0.510 46 L N 1.916 123.040 121.223 -0.165 0.000 2.292 46 L HA 0.552 4.892 4.340 0.000 0.000 0.284 46 L C -0.631 176.080 176.870 -0.264 0.000 1.065 46 L CA -0.636 53.963 54.840 -0.402 0.000 0.806 46 L CB 0.128 41.597 42.059 -0.983 0.000 1.175 46 L HN 0.096 nan 8.230 nan 0.000 0.431 47 F N 1.397 121.324 119.950 -0.040 0.000 2.713 47 F HA 0.528 5.055 4.527 0.000 0.000 0.311 47 F C -1.369 174.721 175.800 0.482 0.000 1.141 47 F CA -1.140 57.029 58.000 0.281 0.000 0.939 47 F CB 1.957 41.050 39.000 0.154 0.000 1.325 47 F HN 0.424 nan 8.300 nan 0.000 0.453 48 N N 1.815 120.932 118.700 0.695 0.000 2.572 48 N HA 0.162 4.902 4.740 0.000 0.000 0.287 48 N C -2.299 173.612 175.510 0.670 0.000 1.136 48 N CA -0.546 52.788 53.050 0.474 0.000 0.900 48 N CB 1.429 40.087 38.487 0.286 0.000 1.484 48 N HN 0.926 nan 8.380 nan 0.000 0.526 49 W N 6.330 127.814 121.300 0.307 0.000 2.291 49 W HA 0.272 4.932 4.660 0.000 0.000 0.312 49 W C -1.383 175.271 176.519 0.224 0.000 1.061 49 W CA -0.582 56.816 57.345 0.088 0.000 1.296 49 W CB 0.657 29.768 29.460 -0.580 0.000 1.223 49 W HN 0.623 nan 8.180 nan 0.000 0.421 50 H N 6.768 125.619 119.070 -0.365 0.000 2.673 50 H HA 0.258 4.814 4.556 0.000 0.000 0.293 50 H C -0.379 174.538 175.328 -0.684 0.000 1.065 50 H CA -0.961 54.879 56.048 -0.346 0.000 1.236 50 H CB 1.152 30.949 29.762 0.059 0.000 1.389 50 H HN 0.382 nan 8.280 nan 0.000 0.481 51 M N 4.470 123.860 119.600 -0.350 0.000 2.219 51 M HA 0.031 4.512 4.480 0.000 0.000 0.353 51 M C 1.013 177.299 176.300 -0.024 0.000 1.304 51 M CA 0.530 55.677 55.300 -0.254 0.000 1.115 51 M CB 0.837 33.428 32.600 -0.014 0.000 1.664 51 M HN 0.774 nan 8.290 nan 0.000 0.459 52 T N 0.907 115.402 114.554 -0.098 0.000 3.056 52 T HA 0.301 4.651 4.350 0.000 0.000 0.241 52 T C 0.314 174.998 174.700 -0.027 0.000 1.006 52 T CA -0.082 61.970 62.100 -0.080 0.000 1.115 52 T CB 0.263 69.049 68.868 -0.136 0.000 0.939 52 T HN 0.583 nan 8.240 nan 0.000 0.462 53 Q N 1.183 120.979 119.800 -0.005 0.000 2.375 53 Q HA 0.402 4.742 4.340 0.000 0.000 0.271 53 Q C -2.289 173.731 176.000 0.034 0.000 1.074 53 Q CA -2.346 53.459 55.803 0.004 0.000 0.808 53 Q CB 2.589 31.329 28.738 0.004 0.000 1.327 53 Q HN 0.127 nan 8.270 nan 0.000 0.441 54 P HA -0.041 nan 4.420 nan 0.000 0.220 54 P C -0.115 177.149 177.300 -0.059 0.000 1.154 54 P CA 0.708 63.794 63.100 -0.023 0.000 0.830 54 P CB 0.800 32.484 31.700 -0.027 0.000 0.803 55 D N 0.509 120.881 120.400 -0.047 0.000 2.168 55 D HA 0.113 4.753 4.640 0.000 0.000 0.246 55 D C -0.591 175.693 176.300 -0.026 0.000 1.050 55 D CA -0.407 53.539 54.000 -0.090 0.000 0.857 55 D CB 1.717 42.466 40.800 -0.086 0.000 1.169 55 D HN -0.034 nan 8.370 nan 0.000 0.453 56 E N 1.458 121.632 120.200 -0.043 0.000 2.331 56 E HA 0.390 4.740 4.350 0.000 0.000 0.272 56 E C -1.053 175.507 176.600 -0.067 0.000 1.036 56 E CA -0.337 56.061 56.400 -0.003 0.000 0.864 56 E CB 0.657 30.370 29.700 0.022 0.000 1.035 56 E HN 0.470 nan 8.360 nan 0.000 0.408 57 S N 3.359 119.014 115.700 -0.075 0.000 2.578 57 S HA 0.494 4.964 4.470 0.000 0.000 0.272 57 S C -1.025 173.437 174.600 -0.231 0.000 1.145 57 S CA -0.953 57.117 58.200 -0.217 0.000 0.835 57 S CB 0.617 63.774 63.200 -0.073 0.000 1.104 57 S HN 0.451 nan 8.310 nan 0.000 0.458 58 I N 1.691 122.085 120.570 -0.293 0.000 2.499 58 I HA 0.515 4.685 4.170 0.000 0.000 0.288 58 I C -1.578 174.540 176.117 0.002 0.000 1.048 58 I CA -0.821 60.370 61.300 -0.181 0.000 1.062 58 I CB 1.922 39.789 38.000 -0.222 0.000 1.238 58 I HN 0.619 nan 8.210 nan 0.000 0.426 59 L N 8.357 129.696 121.223 0.194 0.000 2.342 59 L HA 0.691 5.031 4.340 0.000 0.000 0.276 59 L C -1.198 175.726 176.870 0.089 0.000 0.997 59 L CA -0.458 54.576 54.840 0.322 0.000 0.838 59 L CB 1.549 43.926 42.059 0.531 0.000 1.224 59 L HN 0.429 nan 8.230 nan 0.000 0.416 60 V N 4.296 124.172 119.914 -0.064 0.000 2.709 60 V HA 0.753 4.873 4.120 0.000 0.000 0.308 60 V C -0.977 174.967 176.094 -0.250 0.000 1.062 60 V CA -0.106 62.070 62.300 -0.206 0.000 0.901 60 V CB 2.411 34.207 31.823 -0.046 0.000 1.003 60 V HN 0.859 nan 8.190 nan 0.000 0.425 61 S N 3.381 118.780 115.700 -0.501 0.000 2.449 61 S HA 0.496 4.966 4.470 0.000 0.000 0.310 61 S C 0.094 174.667 174.600 -0.044 0.000 1.096 61 S CA -0.061 57.970 58.200 -0.281 0.000 1.095 61 S CB 1.439 64.380 63.200 -0.431 0.000 1.007 61 S HN 1.008 nan 8.310 nan 0.000 0.474 62 D N 2.930 123.371 120.400 0.069 0.000 2.363 62 D HA 0.258 4.898 4.640 0.000 0.000 0.214 62 D C 1.308 177.644 176.300 0.060 0.000 1.093 62 D CA 0.473 54.536 54.000 0.104 0.000 0.837 62 D CB -0.185 40.718 40.800 0.171 0.000 0.948 62 D HN 0.941 nan 8.370 nan 0.000 0.507 63 G N 0.574 109.396 108.800 0.037 0.000 2.213 63 G HA2 -0.359 3.601 3.960 0.000 0.000 0.236 63 G HA3 -0.359 3.601 3.960 0.000 0.000 0.236 63 G C 0.945 175.883 174.900 0.064 0.000 0.991 63 G CA 0.509 45.629 45.100 0.033 0.000 0.629 63 G HN 0.547 nan 8.290 nan 0.000 0.517 64 K N -1.017 119.446 120.400 0.105 0.000 2.567 64 K HA 0.304 4.624 4.320 0.000 0.000 0.199 64 K C 0.273 177.018 176.600 0.241 0.000 1.412 64 K CA 1.063 57.450 56.287 0.166 0.000 1.020 64 K CB 0.732 33.343 32.500 0.186 0.000 1.487 64 K HN 0.231 nan 8.250 nan 0.000 0.531 65 T N 1.501 116.141 114.554 0.143 0.000 2.829 65 T HA 0.426 4.777 4.350 0.000 0.000 0.280 65 T C -1.578 173.071 174.700 -0.085 0.000 0.999 65 T CA -0.612 61.465 62.100 -0.037 0.000 0.983 65 T CB 1.770 70.516 68.868 -0.203 0.000 0.968 65 T HN 0.090 nan 8.240 nan 0.000 0.446 66 L N 3.581 124.697 121.223 -0.179 0.000 2.280 66 L HA 0.646 4.986 4.340 0.000 0.000 0.287 66 L C -1.757 175.006 176.870 -0.179 0.000 1.023 66 L CA -0.594 54.187 54.840 -0.099 0.000 0.819 66 L CB 0.351 42.408 42.059 -0.004 0.000 1.212 66 L HN 0.662 nan 8.230 nan 0.000 0.420 67 W N 5.158 126.397 121.300 -0.102 0.000 2.520 67 W HA 0.473 5.133 4.660 0.000 0.000 0.323 67 W C -0.855 175.586 176.519 -0.131 0.000 1.062 67 W CA -0.331 56.903 57.345 -0.184 0.000 1.215 67 W CB 1.453 30.657 29.460 -0.427 0.000 1.340 67 W HN 0.412 nan 8.180 nan 0.000 0.516 68 F N 5.128 125.096 119.950 0.030 0.000 2.427 68 F HA 0.392 4.919 4.527 0.000 0.000 0.348 68 F C -1.290 174.526 175.800 0.025 0.000 1.125 68 F CA -1.259 56.750 58.000 0.015 0.000 0.989 68 F CB 0.629 39.666 39.000 0.062 0.000 1.165 68 F HN 0.363 nan 8.300 nan 0.000 0.442 69 Y N 7.167 127.013 120.300 -0.757 0.000 2.328 69 Y HA 0.330 4.880 4.550 0.000 0.000 0.337 69 Y C -1.054 174.447 175.900 -0.666 0.000 0.966 69 Y CA -0.777 56.956 58.100 -0.613 0.000 1.136 69 Y CB 0.954 39.095 38.460 -0.532 0.000 1.170 69 Y HN 0.685 nan 8.280 nan 0.000 0.470 70 N N 8.757 127.012 118.700 -0.741 0.000 2.706 70 N HA 0.260 5.000 4.740 0.000 0.000 0.240 70 N C -2.059 173.089 175.510 -0.603 0.000 1.039 70 N CA -2.296 50.369 53.050 -0.642 0.000 0.888 70 N CB 1.179 39.470 38.487 -0.327 0.000 1.128 70 N HN 0.432 nan 8.380 nan 0.000 0.512 71 P HA -0.170 nan 4.420 nan 0.000 0.221 71 P C 1.021 178.248 177.300 -0.121 0.000 1.145 71 P CA 0.696 63.464 63.100 -0.553 0.000 0.795 71 P CB 0.039 31.444 31.700 -0.492 0.000 0.775 72 F N 2.263 122.086 119.950 -0.211 0.000 2.186 72 F HA -0.083 4.444 4.527 0.000 0.000 0.299 72 F C 1.690 177.452 175.800 -0.063 0.000 1.090 72 F CA 1.251 59.190 58.000 -0.101 0.000 1.307 72 F CB -0.404 38.553 39.000 -0.072 0.000 1.019 72 F HN -0.191 nan 8.300 nan 0.000 0.489 73 V N -2.520 117.311 119.914 -0.138 0.000 3.214 73 V HA 0.304 4.424 4.120 0.000 0.000 0.330 73 V C 0.245 176.287 176.094 -0.087 0.000 1.403 73 V CA -0.077 62.111 62.300 -0.187 0.000 1.143 73 V CB -0.938 30.839 31.823 -0.077 0.000 1.098 73 V HN 0.330 nan 8.190 nan 0.000 0.463 74 E N 0.649 120.815 120.200 -0.057 0.000 2.199 74 E HA -0.249 4.101 4.350 0.000 0.000 0.208 74 E C -0.108 176.543 176.600 0.084 0.000 1.310 74 E CA 0.762 57.185 56.400 0.038 0.000 0.709 74 E CB -1.063 28.645 29.700 0.013 0.000 1.127 74 E HN 0.898 nan 8.360 nan 0.000 0.354 75 Q N -0.687 119.173 119.800 0.100 0.000 2.372 75 Q HA 0.746 5.086 4.340 0.000 0.000 0.273 75 Q C -1.032 175.096 176.000 0.213 0.000 1.078 75 Q CA -0.536 55.346 55.803 0.132 0.000 0.806 75 Q CB 2.505 31.296 28.738 0.089 0.000 1.332 75 Q HN 0.233 nan 8.270 nan 0.000 0.435 76 A N 1.474 124.441 122.820 0.246 0.000 2.381 76 A HA 0.747 5.067 4.320 0.000 0.000 0.299 76 A C -0.918 176.849 177.584 0.306 0.000 1.049 76 A CA -0.521 51.700 52.037 0.306 0.000 0.715 76 A CB 1.652 20.887 19.000 0.390 0.000 1.222 76 A HN 0.529 nan 8.150 nan 0.000 0.428 77 T N 1.646 116.368 114.554 0.280 0.000 2.807 77 T HA 0.707 5.057 4.350 0.000 0.000 0.279 77 T C -0.099 174.595 174.700 -0.010 0.000 0.993 77 T CA -0.012 62.182 62.100 0.156 0.000 0.970 77 T CB 1.613 70.581 68.868 0.167 0.000 0.950 77 T HN 1.277 nan 8.240 nan 0.000 0.441 78 A N 2.748 125.374 122.820 -0.323 0.000 2.342 78 A HA 0.894 5.214 4.320 0.000 0.000 0.323 78 A C 0.207 177.445 177.584 -0.577 0.000 1.125 78 A CA -0.779 50.761 52.037 -0.829 0.000 0.785 78 A CB 0.925 18.996 19.000 -1.548 0.000 1.221 78 A HN 0.897 nan 8.150 nan 0.000 0.463 79 T N -1.620 112.612 114.554 -0.537 0.000 2.864 79 T HA 0.603 4.953 4.350 0.000 0.000 0.299 79 T C -0.786 173.702 174.700 -0.352 0.000 1.166 79 T CA -0.649 61.216 62.100 -0.391 0.000 1.007 79 T CB 0.632 69.401 68.868 -0.165 0.000 1.219 79 T HN 0.590 nan 8.240 nan 0.000 0.506 80 W N 1.790 123.014 121.300 -0.127 0.000 2.253 80 W HA 0.357 5.017 4.660 0.000 0.000 0.322 80 W C 1.562 178.038 176.519 -0.071 0.000 1.342 80 W CA -0.995 56.290 57.345 -0.099 0.000 1.218 80 W CB 0.694 30.112 29.460 -0.070 0.000 1.205 80 W HN 0.671 nan 8.180 nan 0.000 0.551 81 L N 4.720 126.073 121.223 0.216 0.000 2.079 81 L HA -0.275 4.065 4.340 0.000 0.000 0.210 81 L C 2.469 179.404 176.870 0.109 0.000 1.081 81 L CA 2.039 56.957 54.840 0.129 0.000 0.752 81 L CB -0.543 41.584 42.059 0.114 0.000 0.896 81 L HN 0.517 nan 8.230 nan 0.000 0.433 82 K N -1.816 118.648 120.400 0.107 0.000 2.152 82 K HA -0.169 4.151 4.320 0.000 0.000 0.206 82 K C 1.147 177.773 176.600 0.043 0.000 1.048 82 K CA 1.675 57.986 56.287 0.040 0.000 0.933 82 K CB -0.570 31.921 32.500 -0.016 0.000 0.721 82 K HN 0.276 nan 8.250 nan 0.000 0.447 83 D N 0.719 121.173 120.400 0.091 0.000 2.363 83 D HA 0.034 4.674 4.640 0.000 0.000 0.226 83 D C 1.166 177.492 176.300 0.044 0.000 1.020 83 D CA 0.819 54.859 54.000 0.068 0.000 0.892 83 D CB 0.572 41.436 40.800 0.107 0.000 0.900 83 D HN 0.470 nan 8.370 nan 0.000 0.531 84 A N 0.290 123.140 122.820 0.049 0.000 2.431 84 A HA 0.103 4.423 4.320 0.000 0.000 0.239 84 A C 1.049 178.645 177.584 0.020 0.000 1.230 84 A CA -0.117 51.945 52.037 0.042 0.000 0.928 84 A CB -0.320 18.725 19.000 0.074 0.000 1.006 84 A HN 0.179 nan 8.150 nan 0.000 0.520 85 T N -1.927 112.626 114.554 -0.001 0.000 2.905 85 T HA 0.369 4.719 4.350 0.000 0.000 0.299 85 T C 1.268 175.926 174.700 -0.072 0.000 1.024 85 T CA 0.631 62.703 62.100 -0.047 0.000 1.151 85 T CB 0.545 69.375 68.868 -0.063 0.000 0.987 85 T HN 1.786 nan 8.240 nan 0.000 0.535 86 G N 3.470 112.200 108.800 -0.118 0.000 2.155 86 G HA2 -0.298 3.662 3.960 0.000 0.000 0.257 86 G HA3 -0.298 3.662 3.960 0.000 0.000 0.257 86 G C 0.849 175.711 174.900 -0.062 0.000 0.983 86 G CA 0.276 45.310 45.100 -0.111 0.000 0.676 86 G HN 0.773 nan 8.290 nan 0.000 0.528 87 N N -0.057 118.612 118.700 -0.052 0.000 2.392 87 N HA 0.101 4.841 4.740 0.000 0.000 0.177 87 N C 1.098 176.591 175.510 -0.029 0.000 1.066 87 N CA 1.443 54.480 53.050 -0.022 0.000 0.895 87 N CB 0.522 39.008 38.487 -0.002 0.000 0.988 87 N HN 0.841 nan 8.380 nan 0.000 0.457 88 T N -2.463 112.047 114.554 -0.073 0.000 2.903 88 T HA 0.348 4.699 4.350 0.000 0.000 0.299 88 T C -2.313 172.224 174.700 -0.272 0.000 1.093 88 T CA -1.682 60.352 62.100 -0.111 0.000 1.002 88 T CB 3.188 72.062 68.868 0.010 0.000 1.127 88 T HN -0.276 nan 8.240 nan 0.000 0.488 89 P HA -0.056 nan 4.420 nan 0.000 0.218 89 P C 1.261 178.169 177.300 -0.655 0.000 1.149 89 P CA 1.093 63.944 63.100 -0.414 0.000 0.817 89 P CB -0.174 31.370 31.700 -0.260 0.000 0.785 90 F N -0.898 118.759 119.950 -0.490 0.000 2.171 90 F HA -0.112 4.415 4.527 0.000 0.000 0.300 90 F C 2.758 178.062 175.800 -0.827 0.000 1.090 90 F CA 0.758 58.339 58.000 -0.699 0.000 1.293 90 F CB -1.072 37.503 39.000 -0.707 0.000 1.013 90 F HN -0.160 nan 8.300 nan 0.000 0.486 91 M N 0.472 119.786 119.600 -0.477 0.000 2.086 91 M HA -0.138 4.342 4.480 0.000 0.000 0.261 91 M C 2.005 178.070 176.300 -0.392 0.000 1.067 91 M CA 1.774 56.837 55.300 -0.395 0.000 1.116 91 M CB -0.631 31.852 32.600 -0.194 0.000 1.348 91 M HN 0.110 nan 8.290 nan 0.000 0.407 92 L N -0.914 120.023 121.223 -0.477 0.000 2.017 92 L HA -0.223 4.117 4.340 0.000 0.000 0.208 92 L C 2.317 178.927 176.870 -0.434 0.000 1.073 92 L CA 1.302 55.764 54.840 -0.630 0.000 0.745 92 L CB -0.697 40.819 42.059 -0.904 0.000 0.894 92 L HN 0.315 nan 8.230 nan 0.000 0.432 93 I N -0.302 120.074 120.570 -0.323 0.000 2.252 93 I HA -0.258 3.912 4.170 0.000 0.000 0.245 93 I C 2.729 178.795 176.117 -0.085 0.000 1.102 93 I CA 1.147 62.365 61.300 -0.136 0.000 1.385 93 I CB -0.413 37.444 38.000 -0.238 0.000 1.064 93 I HN 0.197 nan 8.210 nan 0.000 0.414 94 A N 0.321 123.031 122.820 -0.184 0.000 1.929 94 A HA -0.133 4.187 4.320 0.000 0.000 0.216 94 A C 2.447 179.990 177.584 -0.069 0.000 1.176 94 A CA 1.132 53.110 52.037 -0.098 0.000 0.628 94 A CB -0.385 18.544 19.000 -0.119 0.000 0.816 94 A HN 0.256 nan 8.150 nan 0.000 0.444 95 R N -1.264 119.152 120.500 -0.141 0.000 2.055 95 R HA -0.086 4.254 4.340 0.000 0.000 0.226 95 R C 0.427 176.642 176.300 -0.141 0.000 1.135 95 R CA 0.868 56.882 56.100 -0.144 0.000 0.959 95 R CB -0.195 29.974 30.300 -0.218 0.000 0.854 95 R HN 0.536 nan 8.270 nan 0.000 0.431 96 N N 1.377 119.953 118.700 -0.207 0.000 2.705 96 N HA -0.199 4.541 4.740 0.000 0.000 0.255 96 N C -1.377 174.090 175.510 -0.071 0.000 1.008 96 N CA 0.655 53.688 53.050 -0.030 0.000 0.742 96 N CB -0.748 37.844 38.487 0.175 0.000 0.906 96 N HN 0.335 nan 8.380 nan 0.000 0.541 97 Q N -0.642 118.949 119.800 -0.349 0.000 2.230 97 Q HA 0.309 4.649 4.340 0.000 0.000 0.253 97 Q C 1.385 177.258 176.000 -0.212 0.000 0.919 97 Q CA -0.007 55.669 55.803 -0.211 0.000 0.908 97 Q CB 0.960 29.577 28.738 -0.200 0.000 1.245 97 Q HN 0.533 nan 8.270 nan 0.000 0.437 98 S N 0.492 116.200 115.700 0.014 0.000 2.400 98 S HA -0.229 4.242 4.470 0.000 0.000 0.232 98 S C 1.896 176.518 174.600 0.036 0.000 1.025 98 S CA 1.626 59.898 58.200 0.121 0.000 0.993 98 S CB -0.175 63.086 63.200 0.101 0.000 0.808 98 S HN 0.612 nan 8.310 nan 0.000 0.478 99 S N 1.725 117.393 115.700 -0.053 0.000 2.368 99 S HA -0.171 4.299 4.470 0.000 0.000 0.225 99 S C 1.648 176.186 174.600 -0.104 0.000 1.030 99 S CA 1.437 59.597 58.200 -0.065 0.000 0.999 99 S CB -0.725 62.426 63.200 -0.082 0.000 0.844 99 S HN 0.574 nan 8.310 nan 0.000 0.459 100 D N 0.183 120.435 120.400 -0.247 0.000 2.097 100 D HA -0.085 4.555 4.640 0.000 0.000 0.197 100 D C 1.671 177.943 176.300 -0.045 0.000 0.984 100 D CA 1.131 54.952 54.000 -0.298 0.000 0.826 100 D CB -0.487 39.909 40.800 -0.674 0.000 0.973 100 D HN 0.656 nan 8.370 nan 0.000 0.460 101 W N 1.658 123.015 121.300 0.095 0.000 2.364 101 W HA -0.130 4.530 4.660 0.000 0.000 0.281 101 W C 2.548 179.188 176.519 0.202 0.000 1.219 101 W CA -0.245 57.188 57.345 0.147 0.000 1.220 101 W CB -0.127 29.343 29.460 0.017 0.000 1.127 101 W HN -0.032 nan 8.180 nan 0.000 0.556 102 Q N 0.581 120.545 119.800 0.274 0.000 2.135 102 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 102 Q C 1.775 177.817 176.000 0.070 0.000 0.981 102 Q CA 1.361 57.253 55.803 0.147 0.000 0.856 102 Q CB -0.747 28.029 28.738 0.063 0.000 0.902 102 Q HN 0.558 nan 8.270 nan 0.000 0.425 103 Q N -0.413 119.362 119.800 -0.042 0.000 2.515 103 Q HA -0.024 4.317 4.340 0.000 0.000 0.214 103 Q C -0.418 175.278 176.000 -0.506 0.000 0.971 103 Q CA 0.367 55.980 55.803 -0.317 0.000 0.952 103 Q CB 0.094 28.526 28.738 -0.509 0.000 0.999 103 Q HN 0.324 nan 8.270 nan 0.000 0.524 104 Y N -0.676 119.676 120.300 0.086 0.000 2.570 104 Y HA 0.313 4.863 4.550 0.000 0.000 0.345 104 Y C -0.285 175.673 175.900 0.096 0.000 1.014 104 Y CA -1.306 56.856 58.100 0.103 0.000 1.063 104 Y CB 1.316 39.873 38.460 0.161 0.000 1.272 104 Y HN -0.156 nan 8.280 nan 0.000 0.477 105 N N 1.746 120.596 118.700 0.250 0.000 2.425 105 N HA 0.528 5.268 4.740 0.000 0.000 0.268 105 N C -1.380 174.236 175.510 0.176 0.000 0.991 105 N CA -0.333 52.814 53.050 0.162 0.000 0.931 105 N CB 0.946 39.499 38.487 0.111 0.000 1.130 105 N HN 0.370 nan 8.380 nan 0.000 0.493 106 I N 1.962 122.621 120.570 0.149 0.000 2.412 106 I HA 0.347 4.517 4.170 0.000 0.000 0.296 106 I C -0.095 176.076 176.117 0.090 0.000 0.987 106 I CA -0.659 60.723 61.300 0.136 0.000 1.180 106 I CB 1.465 39.550 38.000 0.140 0.000 1.340 106 I HN 0.254 nan 8.210 nan 0.000 0.455 107 K N 5.752 126.193 120.400 0.068 0.000 2.426 107 K HA 0.438 4.758 4.320 0.000 0.000 0.254 107 K C -1.119 175.434 176.600 -0.079 0.000 0.936 107 K CA -0.717 55.570 56.287 0.001 0.000 0.801 107 K CB 2.793 35.291 32.500 -0.004 0.000 1.139 107 K HN 0.549 nan 8.250 nan 0.000 0.424 108 Q N 2.515 122.209 119.800 -0.177 0.000 2.387 108 Q HA 0.356 4.696 4.340 0.000 0.000 0.273 108 Q C -1.377 174.426 176.000 -0.329 0.000 1.089 108 Q CA -0.739 54.799 55.803 -0.442 0.000 0.824 108 Q CB 1.714 30.060 28.738 -0.653 0.000 1.367 108 Q HN 0.503 nan 8.270 nan 0.000 0.443 109 N N 1.742 120.212 118.700 -0.384 0.000 2.793 109 N HA 0.280 5.020 4.740 0.000 0.000 0.251 109 N C -0.186 175.177 175.510 -0.246 0.000 1.308 109 N CA 1.025 53.931 53.050 -0.239 0.000 0.781 109 N CB 0.902 39.292 38.487 -0.161 0.000 1.439 109 N HN 0.983 nan 8.380 nan 0.000 0.562 110 G N 3.367 112.032 108.800 -0.226 0.000 2.536 110 G HA2 -0.320 3.640 3.960 0.000 0.000 0.280 110 G HA3 -0.320 3.640 3.960 0.000 0.000 0.280 110 G C 0.150 174.929 174.900 -0.201 0.000 1.152 110 G CA 0.542 45.545 45.100 -0.163 0.000 0.970 110 G HN 0.514 nan 8.290 nan 0.000 0.549 111 D N 2.137 122.475 120.400 -0.104 0.000 2.340 111 D HA 0.197 4.837 4.640 0.000 0.000 0.220 111 D C 0.189 176.504 176.300 0.025 0.000 1.039 111 D CA 0.482 54.492 54.000 0.017 0.000 0.866 111 D CB 0.067 40.917 40.800 0.084 0.000 0.913 111 D HN 0.380 nan 8.370 nan 0.000 0.523 112 D N 0.357 120.660 120.400 -0.161 0.000 2.249 112 D HA 0.223 4.863 4.640 0.000 0.000 0.246 112 D C -0.359 175.758 176.300 -0.306 0.000 1.114 112 D CA -0.099 53.835 54.000 -0.110 0.000 0.854 112 D CB 1.032 41.771 40.800 -0.102 0.000 1.132 112 D HN -0.113 nan 8.370 nan 0.000 0.461 113 F N 0.804 120.702 119.950 -0.087 0.000 2.529 113 F HA 0.348 4.875 4.527 0.000 0.000 0.320 113 F C 0.056 175.796 175.800 -0.099 0.000 1.118 113 F CA -0.959 56.983 58.000 -0.096 0.000 0.915 113 F CB 1.861 40.782 39.000 -0.132 0.000 1.161 113 F HN -0.070 nan 8.300 nan 0.000 0.445 114 V N 4.831 124.801 119.914 0.095 0.000 2.444 114 V HA 0.495 4.615 4.120 0.000 0.000 0.294 114 V C -0.850 175.307 176.094 0.104 0.000 1.022 114 V CA -0.642 61.691 62.300 0.054 0.000 0.850 114 V CB 1.677 33.513 31.823 0.020 0.000 0.992 114 V HN 0.447 nan 8.190 nan 0.000 0.426 115 L N 4.411 125.714 121.223 0.133 0.000 2.325 115 L HA 0.642 4.983 4.340 0.000 0.000 0.281 115 L C 0.286 177.300 176.870 0.239 0.000 1.004 115 L CA 0.187 55.138 54.840 0.186 0.000 0.823 115 L CB 2.026 44.159 42.059 0.123 0.000 1.236 115 L HN 0.610 nan 8.230 nan 0.000 0.415 116 T N 4.687 119.394 114.554 0.254 0.000 2.779 116 T HA 0.464 4.814 4.350 0.000 0.000 0.280 116 T C -2.574 172.293 174.700 0.279 0.000 0.987 116 T CA -1.278 60.962 62.100 0.232 0.000 0.966 116 T CB 1.627 70.577 68.868 0.136 0.000 0.933 116 T HN 0.299 nan 8.240 nan 0.000 0.442 117 P HA 0.087 nan 4.420 nan 0.000 0.266 117 P C 0.325 177.624 177.300 -0.002 0.000 1.193 117 P CA -0.060 63.067 63.100 0.044 0.000 0.770 117 P CB 1.392 33.095 31.700 0.005 0.000 0.836 118 K N 1.549 121.901 120.400 -0.080 0.000 2.005 118 K HA 0.167 4.487 4.320 0.000 0.000 0.206 118 K C 1.069 177.642 176.600 -0.044 0.000 1.044 118 K CA 1.171 57.433 56.287 -0.041 0.000 0.942 118 K CB 0.032 32.501 32.500 -0.052 0.000 0.727 118 K HN 0.629 nan 8.250 nan 0.000 0.439 124 L N 1.528 122.802 121.223 0.084 0.000 2.385 124 L HA 0.389 4.729 4.340 0.000 0.000 0.273 124 L C 1.070 178.024 176.870 0.139 0.000 0.990 124 L CA -0.621 54.288 54.840 0.116 0.000 0.821 124 L CB 1.985 44.134 42.059 0.150 0.000 1.279 124 L HN -0.069 nan 8.230 nan 0.000 0.412 125 K N 1.944 122.409 120.400 0.107 0.000 2.288 125 K HA 0.092 4.412 4.320 0.000 0.000 0.201 125 K C 0.043 176.719 176.600 0.128 0.000 1.048 125 K CA 1.062 57.409 56.287 0.099 0.000 0.956 125 K CB 0.514 33.053 32.500 0.066 0.000 0.746 125 K HN 0.755 nan 8.250 nan 0.000 0.461 126 Q N -1.110 118.780 119.800 0.150 0.000 2.666 126 Q HA 0.224 4.565 4.340 0.000 0.000 0.276 126 Q C -2.178 173.941 176.000 0.198 0.000 0.952 126 Q CA -0.673 55.227 55.803 0.161 0.000 0.850 126 Q CB 1.185 29.979 28.738 0.093 0.000 1.512 126 Q HN 0.036 nan 8.270 nan 0.000 0.395 127 F N 2.058 122.012 119.950 0.007 0.000 2.573 127 F HA 0.665 5.192 4.527 0.000 0.000 0.316 127 F C -1.170 174.616 175.800 -0.023 0.000 1.148 127 F CA -0.095 57.883 58.000 -0.037 0.000 0.940 127 F CB 1.943 40.865 39.000 -0.129 0.000 1.214 127 F HN 0.518 nan 8.300 nan 0.000 0.448 128 T N 4.789 118.895 114.554 -0.746 0.000 2.916 128 T HA 0.828 5.179 4.350 0.000 0.000 0.292 128 T C -1.228 173.038 174.700 -0.724 0.000 1.055 128 T CA -0.774 61.019 62.100 -0.511 0.000 1.009 128 T CB 1.940 70.674 68.868 -0.223 0.000 1.118 128 T HN 0.940 nan 8.240 nan 0.000 0.497 129 I N 1.198 121.583 120.570 -0.308 0.000 2.785 129 I HA 0.435 4.605 4.170 0.000 0.000 0.293 129 I C -1.965 174.198 176.117 0.076 0.000 1.446 129 I CA -0.719 60.493 61.300 -0.146 0.000 1.028 129 I CB 2.107 39.997 38.000 -0.183 0.000 1.349 129 I HN 0.839 nan 8.210 nan 0.000 0.438 130 N N 6.997 125.770 118.700 0.122 0.000 2.518 130 N HA 0.470 5.210 4.740 0.000 0.000 0.254 130 N C -2.157 173.484 175.510 0.219 0.000 0.979 130 N CA -0.193 52.967 53.050 0.183 0.000 0.930 130 N CB 2.182 40.759 38.487 0.150 0.000 1.152 130 N HN 0.463 nan 8.380 nan 0.000 0.505 131 V N 2.888 122.938 119.914 0.226 0.000 2.623 131 V HA 0.729 4.849 4.120 0.000 0.000 0.304 131 V C 0.450 176.655 176.094 0.186 0.000 1.054 131 V CA -0.447 61.939 62.300 0.142 0.000 0.882 131 V CB 1.306 33.130 31.823 0.001 0.000 1.002 131 V HN 0.649 nan 8.190 nan 0.000 0.424 132 G N 4.663 113.565 108.800 0.170 0.000 2.599 132 G HA2 0.283 4.243 3.960 0.000 0.000 0.264 132 G HA3 0.283 4.243 3.960 0.000 0.000 0.264 132 G C 0.525 175.480 174.900 0.092 0.000 1.200 132 G CA -0.483 44.710 45.100 0.154 0.000 0.896 132 G HN 0.877 nan 8.290 nan 0.000 0.536 133 R N -0.431 120.117 120.500 0.079 0.000 2.193 133 R HA -0.093 4.247 4.340 0.000 0.000 0.229 133 R C 1.772 178.094 176.300 0.037 0.000 1.110 133 R CA 1.484 57.618 56.100 0.057 0.000 0.988 133 R CB 0.024 30.353 30.300 0.048 0.000 0.871 133 R HN 0.726 nan 8.270 nan 0.000 0.458 134 D N -1.224 119.197 120.400 0.036 0.000 2.363 134 D HA 0.001 4.641 4.640 0.000 0.000 0.220 134 D C 1.147 177.443 176.300 -0.007 0.000 0.994 134 D CA 0.910 54.920 54.000 0.018 0.000 0.890 134 D CB 0.039 40.852 40.800 0.021 0.000 0.906 134 D HN 0.245 nan 8.370 nan 0.000 0.530 135 G N -0.819 107.969 108.800 -0.019 0.000 2.175 135 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 135 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 135 G C 0.298 175.109 174.900 -0.147 0.000 0.982 135 G CA 0.231 45.295 45.100 -0.060 0.000 0.641 135 G HN 0.432 nan 8.290 nan 0.000 0.527 136 T N 1.377 115.831 114.554 -0.166 0.000 2.779 136 T HA 0.483 4.833 4.350 0.000 0.000 0.296 136 T C 0.891 175.346 174.700 -0.407 0.000 0.938 136 T CA 0.174 62.071 62.100 -0.339 0.000 1.119 136 T CB 0.867 69.486 68.868 -0.415 0.000 0.891 136 T HN 0.302 nan 8.240 nan 0.000 0.526 137 I N 4.370 124.739 120.570 -0.335 0.000 2.256 137 I HA 0.179 4.349 4.170 0.000 0.000 0.294 137 I C 0.970 177.085 176.117 -0.004 0.000 1.127 137 I CA -0.442 60.803 61.300 -0.092 0.000 1.247 137 I CB 0.319 38.359 38.000 0.065 0.000 1.460 137 I HN 0.814 nan 8.210 nan 0.000 0.511 138 H N 3.872 123.026 119.070 0.141 0.000 2.462 138 H HA -0.042 4.514 4.556 0.000 0.000 0.292 138 H C 0.457 175.914 175.328 0.215 0.000 1.049 138 H CA 0.685 56.807 56.048 0.124 0.000 1.334 138 H CB 0.191 29.988 29.762 0.059 0.000 1.404 138 H HN 0.671 nan 8.280 nan 0.000 0.544 139 Q N -0.853 119.159 119.800 0.354 0.000 2.776 139 Q HA 0.367 4.707 4.340 0.000 0.000 0.289 139 Q C -1.754 174.390 176.000 0.240 0.000 0.912 139 Q CA -1.138 54.824 55.803 0.264 0.000 0.789 139 Q CB 1.731 30.546 28.738 0.130 0.000 1.498 139 Q HN 0.152 nan 8.270 nan 0.000 0.408 140 F N -1.305 118.610 119.950 -0.059 0.000 2.719 140 F HA 0.872 5.399 4.527 0.000 0.000 0.309 140 F C -1.407 174.280 175.800 -0.187 0.000 1.138 140 F CA -0.083 57.761 58.000 -0.260 0.000 0.943 140 F CB 1.511 40.281 39.000 -0.385 0.000 1.304 140 F HN 0.991 nan 8.300 nan 0.000 0.445 141 S N 1.225 116.838 115.700 -0.145 0.000 2.596 141 S HA 0.993 5.463 4.470 0.000 0.000 0.270 141 S C -1.458 173.099 174.600 -0.071 0.000 1.155 141 S CA -0.317 57.832 58.200 -0.084 0.000 0.827 141 S CB 1.561 64.698 63.200 -0.105 0.000 1.130 141 S HN 2.107 nan 8.310 nan 0.000 0.467 142 A N 0.637 123.477 122.820 0.033 0.000 2.549 142 A HA 0.785 5.106 4.320 0.000 0.000 0.297 142 A C -1.485 176.136 177.584 0.061 0.000 1.061 142 A CA -0.756 51.335 52.037 0.090 0.000 0.690 142 A CB 1.758 20.837 19.000 0.132 0.000 1.287 142 A HN 1.299 nan 8.150 nan 0.000 0.402 143 V N 2.518 122.476 119.914 0.072 0.000 2.407 143 V HA 0.337 4.457 4.120 0.000 0.000 0.291 143 V C 0.065 176.197 176.094 0.063 0.000 1.018 143 V CA -0.444 61.888 62.300 0.054 0.000 0.842 143 V CB 1.244 33.095 31.823 0.046 0.000 0.996 143 V HN 1.021 nan 8.190 nan 0.000 0.426 144 E N 2.308 122.538 120.200 0.050 0.000 2.385 144 E HA 0.212 4.562 4.350 0.000 0.000 0.254 144 E C 0.332 176.956 176.600 0.041 0.000 1.228 144 E CA -0.715 55.713 56.400 0.047 0.000 0.956 144 E CB 0.712 30.437 29.700 0.040 0.000 1.116 144 E HN 0.464 nan 8.360 nan 0.000 0.507 145 Q N 1.052 120.873 119.800 0.035 0.000 2.096 145 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 145 Q C 0.966 176.981 176.000 0.026 0.000 0.982 145 Q CA 1.726 57.546 55.803 0.029 0.000 0.850 145 Q CB -0.441 28.311 28.738 0.024 0.000 0.901 145 Q HN 0.512 nan 8.270 nan 0.000 0.422 146 D N -0.978 119.437 120.400 0.025 0.000 2.332 146 D HA -0.058 4.582 4.640 0.000 0.000 0.244 146 D C -0.423 175.890 176.300 0.022 0.000 1.136 146 D CA 0.407 54.421 54.000 0.023 0.000 0.884 146 D CB -0.153 40.661 40.800 0.023 0.000 0.906 146 D HN 0.046 nan 8.370 nan 0.000 0.520 147 D N -0.828 119.586 120.400 0.024 0.000 3.059 147 D HA -0.228 4.413 4.640 0.000 0.000 0.213 147 D C -0.029 176.283 176.300 0.019 0.000 1.144 147 D CA 0.761 54.774 54.000 0.022 0.000 0.975 147 D CB -1.492 39.319 40.800 0.017 0.000 1.125 147 D HN 0.594 nan 8.370 nan 0.000 0.412 148 Q N 0.378 120.192 119.800 0.023 0.000 2.297 148 Q HA 0.152 4.492 4.340 0.000 0.000 0.267 148 Q C -0.060 175.952 176.000 0.019 0.000 1.006 148 Q CA 0.046 55.862 55.803 0.021 0.000 0.896 148 Q CB 0.690 29.445 28.738 0.029 0.000 1.186 148 Q HN -0.050 nan 8.270 nan 0.000 0.392 149 R N 2.271 122.774 120.500 0.006 0.000 2.445 149 R HA 0.410 4.750 4.340 0.000 0.000 0.308 149 R C -1.524 174.759 176.300 -0.028 0.000 0.961 149 R CA -0.346 55.751 56.100 -0.005 0.000 0.862 149 R CB 1.802 32.093 30.300 -0.016 0.000 1.144 149 R HN 0.651 nan 8.270 nan 0.000 0.447 150 S N 1.745 117.429 115.700 -0.026 0.000 2.596 150 S HA 0.331 4.801 4.470 0.000 0.000 0.318 150 S C -0.655 173.852 174.600 -0.155 0.000 1.097 150 S CA -0.655 57.488 58.200 -0.095 0.000 1.080 150 S CB 1.401 64.621 63.200 0.033 0.000 0.991 150 S HN 0.624 nan 8.310 nan 0.000 0.471 151 S N 2.759 118.260 115.700 -0.331 0.000 2.501 151 S HA 0.785 5.255 4.470 0.000 0.000 0.301 151 S C -1.357 172.896 174.600 -0.580 0.000 1.096 151 S CA -0.673 57.345 58.200 -0.302 0.000 1.063 151 S CB 0.627 63.716 63.200 -0.186 0.000 1.042 151 S HN 0.530 nan 8.310 nan 0.000 0.494 152 Y N 0.496 120.481 120.300 -0.525 0.000 2.391 152 Y HA 0.634 5.184 4.550 0.000 0.000 0.341 152 Y C -0.024 175.761 175.900 -0.193 0.000 0.965 152 Y CA -0.753 57.029 58.100 -0.529 0.000 1.067 152 Y CB 2.083 39.686 38.460 -1.430 0.000 1.199 152 Y HN 0.706 nan 8.280 nan 0.000 0.450 153 Q N 2.575 122.504 119.800 0.215 0.000 2.331 153 Q HA 0.472 4.812 4.340 0.000 0.000 0.267 153 Q C -1.568 174.597 176.000 0.275 0.000 1.006 153 Q CA -0.927 55.009 55.803 0.222 0.000 0.818 153 Q CB 1.597 30.386 28.738 0.085 0.000 1.276 153 Q HN 0.727 nan 8.270 nan 0.000 0.450 154 L N 3.831 125.153 121.223 0.164 0.000 2.499 154 L HA 0.107 4.447 4.340 0.000 0.000 0.273 154 L C 0.170 176.927 176.870 -0.188 0.000 1.195 154 L CA 1.193 55.865 54.840 -0.280 0.000 0.882 154 L CB 0.462 42.397 42.059 -0.207 0.000 1.133 154 L HN 0.840 nan 8.230 nan 0.000 0.483 155 K N 1.923 122.152 120.400 -0.285 0.000 2.225 155 K HA 0.246 4.566 4.320 0.000 0.000 0.204 155 K C 0.006 176.500 176.600 -0.177 0.000 1.047 155 K CA 0.497 56.689 56.287 -0.158 0.000 0.970 155 K CB 0.409 32.837 32.500 -0.121 0.000 0.939 155 K HN 0.606 nan 8.250 nan 0.000 0.472 156 S N 0.378 115.919 115.700 -0.264 0.000 2.543 156 S HA 0.184 4.654 4.470 0.000 0.000 0.273 156 S C -2.071 172.346 174.600 -0.304 0.000 1.152 156 S CA -0.797 57.265 58.200 -0.231 0.000 0.910 156 S CB 1.656 64.749 63.200 -0.178 0.000 1.105 156 S HN 0.210 nan 8.310 nan 0.000 0.465 157 Q N 2.630 122.286 119.800 -0.239 0.000 2.356 157 Q HA 0.594 4.934 4.340 0.000 0.000 0.270 157 Q C -1.716 174.216 176.000 -0.113 0.000 1.058 157 Q CA -0.559 55.116 55.803 -0.213 0.000 0.802 157 Q CB 1.608 30.184 28.738 -0.269 0.000 1.303 157 Q HN 0.744 nan 8.270 nan 0.000 0.444 158 Q N 2.650 122.435 119.800 -0.026 0.000 2.292 158 Q HA 0.461 4.801 4.340 0.000 0.000 0.270 158 Q C -1.232 174.866 176.000 0.163 0.000 1.024 158 Q CA -0.957 54.878 55.803 0.054 0.000 0.768 158 Q CB 1.746 30.527 28.738 0.072 0.000 1.250 158 Q HN 0.542 nan 8.270 nan 0.000 0.447 159 N N 1.204 119.983 118.700 0.132 0.000 2.498 159 N HA 0.768 5.508 4.740 0.000 0.000 0.287 159 N C 0.011 175.626 175.510 0.176 0.000 1.097 159 N CA 0.060 53.222 53.050 0.187 0.000 0.973 159 N CB 1.813 40.371 38.487 0.118 0.000 1.153 159 N HN 0.867 nan 8.380 nan 0.000 0.472 160 G N -0.875 108.049 108.800 0.206 0.000 2.361 160 G HA2 0.369 4.329 3.960 0.000 0.000 0.331 160 G HA3 0.369 4.329 3.960 0.000 0.000 0.331 160 G C -1.279 173.734 174.900 0.187 0.000 1.324 160 G CA -0.489 44.711 45.100 0.168 0.000 0.984 160 G HN 0.626 nan 8.290 nan 0.000 0.586 161 A N -0.819 122.091 122.820 0.152 0.000 2.567 161 A HA 0.506 4.827 4.320 0.000 0.000 0.240 161 A C 0.629 178.320 177.584 0.178 0.000 1.053 161 A CA 0.726 52.853 52.037 0.151 0.000 0.755 161 A CB 0.180 19.247 19.000 0.112 0.000 0.978 161 A HN 1.779 nan 8.150 nan 0.000 0.507 162 V N 3.024 123.063 119.914 0.209 0.000 2.630 162 V HA 0.211 4.331 4.120 0.000 0.000 0.305 162 V C 0.193 176.346 176.094 0.098 0.000 1.046 162 V CA -0.713 61.712 62.300 0.208 0.000 0.934 162 V CB 1.833 33.865 31.823 0.349 0.000 1.003 162 V HN 0.982 nan 8.190 nan 0.000 0.451 163 D N 2.891 123.268 120.400 -0.038 0.000 2.382 163 D HA 0.158 4.798 4.640 0.000 0.000 0.259 163 D C 1.056 177.244 176.300 -0.187 0.000 1.224 163 D CA 0.487 54.422 54.000 -0.109 0.000 0.894 163 D CB 1.708 42.401 40.800 -0.179 0.000 1.127 163 D HN 0.652 nan 8.370 nan 0.000 0.487 164 A N 4.276 127.074 122.820 -0.037 0.000 2.076 164 A HA -0.113 4.207 4.320 0.000 0.000 0.220 164 A C 2.121 179.645 177.584 -0.099 0.000 1.160 164 A CA 1.788 53.858 52.037 0.056 0.000 0.653 164 A CB -0.462 18.599 19.000 0.101 0.000 0.801 164 A HN 0.679 nan 8.150 nan 0.000 0.455 165 A N -0.260 122.443 122.820 -0.195 0.000 2.019 165 A HA -0.138 4.182 4.320 0.000 0.000 0.219 165 A C 1.962 179.323 177.584 -0.372 0.000 1.164 165 A CA 1.623 53.522 52.037 -0.229 0.000 0.644 165 A CB -0.289 18.582 19.000 -0.215 0.000 0.805 165 A HN 0.344 nan 8.150 nan 0.000 0.449 166 K N -0.689 119.317 120.400 -0.657 0.000 2.360 166 K HA -0.050 4.270 4.320 0.000 0.000 0.201 166 K C 0.131 176.266 176.600 -0.774 0.000 1.046 166 K CA 0.803 56.532 56.287 -0.930 0.000 0.945 166 K CB -0.399 31.207 32.500 -1.491 0.000 0.750 166 K HN 0.675 nan 8.250 nan 0.000 0.464 167 F N 1.211 121.078 119.950 -0.137 0.000 2.837 167 F HA 0.096 4.623 4.527 0.000 0.000 0.298 167 F C 0.688 176.460 175.800 -0.046 0.000 1.161 167 F CA -0.704 57.250 58.000 -0.077 0.000 1.353 167 F CB 0.202 39.177 39.000 -0.041 0.000 0.951 167 F HN -0.208 nan 8.300 nan 0.000 0.508 168 T N -2.546 112.018 114.554 0.016 0.000 2.906 168 T HA 0.692 5.042 4.350 0.000 0.000 0.295 168 T C -1.223 173.465 174.700 -0.020 0.000 1.061 168 T CA -0.833 61.271 62.100 0.006 0.000 1.000 168 T CB 2.753 71.584 68.868 -0.062 0.000 1.103 168 T HN 0.039 nan 8.240 nan 0.000 0.486 169 F N 0.572 120.346 119.950 -0.293 0.000 2.615 169 F HA 0.605 5.132 4.527 0.000 0.000 0.312 169 F C -1.341 174.040 175.800 -0.699 0.000 1.119 169 F CA -0.243 57.435 58.000 -0.536 0.000 0.979 169 F CB 2.277 40.855 39.000 -0.703 0.000 1.266 169 F HN 0.817 nan 8.300 nan 0.000 0.444 170 T N 6.857 120.477 114.554 -1.557 0.000 2.841 170 T HA 0.411 4.761 4.350 0.000 0.000 0.285 170 T C -2.884 170.898 174.700 -1.530 0.000 0.991 170 T CA -1.275 60.118 62.100 -1.178 0.000 0.966 170 T CB 1.893 70.356 68.868 -0.675 0.000 0.962 170 T HN 0.325 nan 8.240 nan 0.000 0.438 171 P HA 0.232 nan 4.420 nan 0.000 0.266 171 P C -2.601 174.379 177.300 -0.533 0.000 1.215 171 P CA -1.051 61.623 63.100 -0.710 0.000 0.763 171 P CB -0.313 31.216 31.700 -0.285 0.000 0.806 172 P HA 0.119 nan 4.420 nan 0.000 0.271 172 P C -0.075 177.114 177.300 -0.184 0.000 1.233 172 P CA -0.101 62.800 63.100 -0.332 0.000 0.789 172 P CB 0.417 31.945 31.700 -0.288 0.000 0.951 173 Q N 0.355 120.072 119.800 -0.137 0.000 2.313 173 Q HA 0.369 4.709 4.340 0.000 0.000 0.266 173 Q C 1.069 177.038 176.000 -0.051 0.000 0.989 173 Q CA 0.706 56.457 55.803 -0.087 0.000 0.890 173 Q CB 0.170 28.862 28.738 -0.076 0.000 1.200 173 Q HN 0.834 nan 8.270 nan 0.000 0.396 174 G N 1.383 110.163 108.800 -0.034 0.000 2.157 174 G HA2 -0.233 3.727 3.960 0.000 0.000 0.248 174 G HA3 -0.233 3.727 3.960 0.000 0.000 0.248 174 G C -0.026 174.878 174.900 0.007 0.000 0.979 174 G CA -0.061 45.032 45.100 -0.013 0.000 0.650 174 G HN 0.464 nan 8.290 nan 0.000 0.529 175 V N 1.260 121.180 119.914 0.010 0.000 2.472 175 V HA 0.604 4.724 4.120 0.000 0.000 0.290 175 V C 0.766 176.893 176.094 0.055 0.000 1.037 175 V CA -0.142 62.191 62.300 0.056 0.000 0.908 175 V CB 1.751 33.621 31.823 0.080 0.000 0.985 175 V HN 0.252 nan 8.190 nan 0.000 0.454 176 T N 4.448 119.045 114.554 0.072 0.000 2.761 176 T HA 0.377 4.727 4.350 0.000 0.000 0.296 176 T C -0.113 174.651 174.700 0.107 0.000 0.934 176 T CA -0.119 62.022 62.100 0.069 0.000 1.091 176 T CB 0.851 69.752 68.868 0.054 0.000 0.896 176 T HN 0.381 nan 8.240 nan 0.000 0.515 177 V N 3.851 123.829 119.914 0.107 0.000 2.439 177 V HA 0.321 4.441 4.120 0.000 0.000 0.282 177 V C 0.143 176.302 176.094 0.109 0.000 1.039 177 V CA -0.737 61.658 62.300 0.157 0.000 0.913 177 V CB 1.617 33.552 31.823 0.187 0.000 0.983 177 V HN 0.781 nan 8.190 nan 0.000 0.460 178 D N 3.274 123.738 120.400 0.106 0.000 2.477 178 D HA 0.151 4.791 4.640 0.000 0.000 0.239 178 D C -0.647 175.649 176.300 -0.007 0.000 1.102 178 D CA -0.388 53.640 54.000 0.047 0.000 0.901 178 D CB 0.835 41.667 40.800 0.054 0.000 1.026 178 D HN 0.496 nan 8.370 nan 0.000 0.515 179 D N 2.605 122.982 120.400 -0.038 0.000 2.393 179 D HA 0.067 4.707 4.640 0.000 0.000 0.232 179 D C 0.266 176.467 176.300 -0.165 0.000 1.192 179 D CA 0.014 53.928 54.000 -0.143 0.000 0.882 179 D CB 0.755 41.487 40.800 -0.113 0.000 1.038 179 D HN 0.399 nan 8.370 nan 0.000 0.499 180 Q N 2.537 122.208 119.800 -0.215 0.000 2.247 180 Q HA 0.143 4.483 4.340 0.000 0.000 0.205 180 Q C 0.024 175.871 176.000 -0.255 0.000 0.896 180 Q CA -0.044 55.654 55.803 -0.176 0.000 0.950 180 Q CB 0.585 29.248 28.738 -0.125 0.000 1.054 180 Q HN 0.146 nan 8.270 nan 0.000 0.482 181 R N 1.652 121.900 120.500 -0.421 0.000 2.220 181 R HA 0.174 4.514 4.340 0.000 0.000 0.340 181 R C 0.057 176.254 176.300 -0.172 0.000 1.076 181 R CA -0.121 55.578 56.100 -0.668 0.000 0.920 181 R CB 0.698 30.185 30.300 -1.355 0.000 1.062 181 R HN 0.045 nan 8.270 nan 0.000 0.469 182 K N 0.000 120.466 120.400 0.110 0.000 2.780 182 K HA 0.000 4.320 4.320 0.000 0.000 0.191 182 K CA 0.000 56.397 56.287 0.183 0.000 0.838 182 K CB 0.000 32.591 32.500 0.151 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543