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 1t2o_1_A DATA FIRST_RESID 61 DATA SEQUENCE AKPQIPKDKS KVAGYIEIPD ADIKEPVYPG PATPEQLNRG VSFAEENESL DATA SEQUENCE DDQNISIAGH TFIDRPNYQF TNLKAAKKGS XVYFKVGNET RKYKXTSIRD DATA SEQUENCE VKPTDVGVLX XXKGKDKQLT LITADDYNEK TGVWEKRKIF VATEVK 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 61 A HA 0.000 nan 4.320 nan 0.000 0.244 61 A C 0.000 177.581 177.584 -0.006 0.000 1.274 61 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 61 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 62 K N 1.679 122.077 120.400 -0.004 0.000 2.414 62 K HA 0.411 4.730 4.320 -0.001 0.000 0.272 62 K C -2.594 174.002 176.600 -0.006 0.000 0.993 62 K CA -1.109 55.176 56.287 -0.003 0.000 0.964 62 K CB -0.145 32.355 32.500 -0.000 0.000 0.925 62 K HN 0.251 nan 8.250 nan 0.000 0.487 63 P HA 0.143 nan 4.420 nan 0.000 0.271 63 P C -0.673 176.623 177.300 -0.007 0.000 1.216 63 P CA -0.256 62.837 63.100 -0.012 0.000 0.776 63 P CB 0.665 32.352 31.700 -0.022 0.000 0.881 64 Q N 1.523 121.321 119.800 -0.004 0.000 2.348 64 Q HA 0.552 4.892 4.340 -0.001 0.000 0.271 64 Q C -1.043 174.962 176.000 0.008 0.000 1.067 64 Q CA -0.566 55.235 55.803 -0.004 0.000 0.839 64 Q CB 1.252 29.991 28.738 0.000 0.000 1.354 64 Q HN 0.339 nan 8.270 nan 0.000 0.447 65 I N 4.448 125.015 120.570 -0.006 0.000 2.315 65 I HA 0.332 4.501 4.170 -0.001 0.000 0.291 65 I C -1.880 174.263 176.117 0.044 0.000 1.006 65 I CA -2.048 59.266 61.300 0.023 0.000 1.265 65 I CB 1.314 39.277 38.000 -0.061 0.000 1.387 65 I HN 0.517 nan 8.210 nan 0.000 0.475 66 P HA -0.069 nan 4.420 nan 0.000 0.264 66 P C 0.269 177.610 177.300 0.069 0.000 1.179 66 P CA 0.036 63.176 63.100 0.067 0.000 0.763 66 P CB 0.693 32.441 31.700 0.081 0.000 0.806 67 K N 1.882 122.314 120.400 0.052 0.000 2.167 67 K HA -0.049 4.271 4.320 -0.001 0.000 0.203 67 K C 0.377 177.012 176.600 0.058 0.000 1.052 67 K CA 0.765 57.081 56.287 0.048 0.000 0.956 67 K CB -0.423 32.098 32.500 0.034 0.000 0.735 67 K HN 0.414 nan 8.250 nan 0.000 0.451 68 D N 0.899 121.337 120.400 0.063 0.000 2.344 68 D HA -0.001 4.639 4.640 -0.001 0.000 0.253 68 D C 0.201 176.560 176.300 0.098 0.000 1.255 68 D CA 0.085 54.126 54.000 0.069 0.000 0.894 68 D CB 0.688 41.526 40.800 0.064 0.000 1.067 68 D HN -0.111 nan 8.370 nan 0.000 0.492 69 K N 1.793 122.250 120.400 0.094 0.000 2.442 69 K HA -0.122 4.198 4.320 -0.001 0.000 0.200 69 K C 1.513 178.207 176.600 0.157 0.000 1.045 69 K CA 0.699 57.056 56.287 0.118 0.000 0.937 69 K CB -0.458 32.086 32.500 0.073 0.000 0.757 69 K HN 0.466 nan 8.250 nan 0.000 0.474 70 S N -0.442 115.343 115.700 0.141 0.000 2.548 70 S HA 0.097 4.567 4.470 -0.001 0.000 0.215 70 S C 0.493 175.265 174.600 0.286 0.000 0.976 70 S CA -0.323 57.980 58.200 0.171 0.000 0.908 70 S CB 0.211 63.466 63.200 0.092 0.000 0.781 70 S HN 0.082 nan 8.310 nan 0.000 0.519 71 K N 1.646 122.180 120.400 0.223 0.000 2.130 71 K HA 0.469 4.788 4.320 -0.001 0.000 0.268 71 K C -0.853 175.772 176.600 0.041 0.000 0.983 71 K CA -0.685 55.686 56.287 0.142 0.000 0.893 71 K CB 1.906 34.457 32.500 0.085 0.000 1.066 71 K HN -0.002 nan 8.250 nan 0.000 0.450 72 V N 2.949 122.780 119.914 -0.138 0.000 2.485 72 V HA -0.035 4.085 4.120 -0.001 0.000 0.287 72 V C 1.130 177.150 176.094 -0.123 0.000 1.022 72 V CA 0.422 62.492 62.300 -0.384 0.000 1.067 72 V CB 0.677 32.308 31.823 -0.319 0.000 0.967 72 V HN 1.009 nan 8.190 nan 0.000 0.479 73 A N 4.000 126.781 122.820 -0.066 0.000 2.030 73 A HA 0.609 4.928 4.320 -0.001 0.000 0.215 73 A C 1.100 178.754 177.584 0.116 0.000 1.164 73 A CA 0.986 53.089 52.037 0.109 0.000 0.697 73 A CB 0.036 19.241 19.000 0.342 0.000 0.827 73 A HN 1.162 nan 8.150 nan 0.000 0.457 74 G N -2.800 106.046 108.800 0.077 0.000 2.428 74 G HA2 0.448 4.408 3.960 -0.001 0.000 0.304 74 G HA3 0.448 4.408 3.960 -0.001 0.000 0.304 74 G C -2.000 173.009 174.900 0.181 0.000 1.303 74 G CA -0.511 44.658 45.100 0.116 0.000 0.825 74 G HN 0.026 nan 8.290 nan 0.000 0.484 75 Y N -0.661 119.665 120.300 0.043 0.000 2.391 75 Y HA 0.719 5.268 4.550 -0.001 0.000 0.341 75 Y C -0.462 175.579 175.900 0.236 0.000 0.965 75 Y CA -0.782 57.368 58.100 0.083 0.000 1.067 75 Y CB 2.198 40.676 38.460 0.030 0.000 1.199 75 Y HN 0.555 nan 8.280 nan 0.000 0.450 76 I N 4.046 124.722 120.570 0.175 0.000 2.433 76 I HA 0.458 4.627 4.170 -0.001 0.000 0.292 76 I C -1.222 175.012 176.117 0.196 0.000 1.001 76 I CA -0.481 60.966 61.300 0.245 0.000 1.119 76 I CB 1.286 39.360 38.000 0.123 0.000 1.289 76 I HN 0.641 nan 8.210 nan 0.000 0.438 77 E N 7.497 127.851 120.200 0.257 0.000 2.272 77 E HA 0.563 4.913 4.350 -0.001 0.000 0.269 77 E C -1.248 175.478 176.600 0.211 0.000 0.877 77 E CA -0.524 56.023 56.400 0.244 0.000 0.755 77 E CB 2.629 32.516 29.700 0.311 0.000 1.192 77 E HN 0.454 nan 8.360 nan 0.000 0.422 78 I N 3.460 124.101 120.570 0.119 0.000 2.719 78 I HA 0.174 4.343 4.170 -0.001 0.000 0.275 78 I C -2.168 173.985 176.117 0.061 0.000 1.228 78 I CA -1.713 59.613 61.300 0.043 0.000 1.035 78 I CB 1.499 39.440 38.000 -0.099 0.000 1.286 78 I HN 0.257 nan 8.210 nan 0.000 0.531 79 P HA -0.198 nan 4.420 nan 0.000 0.216 79 P C 0.907 178.240 177.300 0.056 0.000 1.154 79 P CA 1.470 64.635 63.100 0.107 0.000 0.865 79 P CB 0.241 32.043 31.700 0.169 0.000 0.789 80 D N -1.393 119.030 120.400 0.038 0.000 2.263 80 D HA -0.067 4.572 4.640 -0.001 0.000 0.208 80 D C 1.555 177.855 176.300 0.000 0.000 0.971 80 D CA 1.268 55.277 54.000 0.016 0.000 0.867 80 D CB -0.392 40.412 40.800 0.005 0.000 0.929 80 D HN 0.163 nan 8.370 nan 0.000 0.492 81 A N -0.074 122.737 122.820 -0.015 0.000 2.470 81 A HA 0.096 4.415 4.320 -0.001 0.000 0.251 81 A C 0.064 177.643 177.584 -0.008 0.000 1.245 81 A CA -0.127 51.892 52.037 -0.030 0.000 0.932 81 A CB 0.377 19.324 19.000 -0.089 0.000 1.037 81 A HN -0.053 nan 8.150 nan 0.000 0.522 82 D N -0.430 119.978 120.400 0.013 0.000 2.772 82 D HA -0.153 4.486 4.640 -0.001 0.000 0.233 82 D C -0.350 175.969 176.300 0.032 0.000 1.143 82 D CA 0.983 54.999 54.000 0.028 0.000 0.700 82 D CB -1.222 39.593 40.800 0.024 0.000 1.076 82 D HN 0.542 nan 8.370 nan 0.000 0.430 83 I N 0.517 121.106 120.570 0.032 0.000 2.354 83 I HA 0.250 4.420 4.170 -0.001 0.000 0.292 83 I C 0.481 176.640 176.117 0.071 0.000 0.989 83 I CA -0.392 60.934 61.300 0.043 0.000 1.188 83 I CB 1.727 39.743 38.000 0.027 0.000 1.342 83 I HN -0.181 nan 8.210 nan 0.000 0.457 84 K N 6.212 126.651 120.400 0.065 0.000 2.668 84 K HA 0.383 4.703 4.320 -0.001 0.000 0.246 84 K C -1.445 175.133 176.600 -0.037 0.000 0.976 84 K CA -0.480 55.865 56.287 0.097 0.000 0.902 84 K CB 1.202 33.803 32.500 0.167 0.000 1.172 84 K HN 0.417 nan 8.250 nan 0.000 0.452 85 E N 3.822 123.891 120.200 -0.219 0.000 2.275 85 E HA 0.340 4.689 4.350 -0.001 0.000 0.270 85 E C -2.783 173.291 176.600 -0.875 0.000 0.882 85 E CA -2.274 53.860 56.400 -0.443 0.000 0.758 85 E CB 2.124 31.666 29.700 -0.262 0.000 1.195 85 E HN 0.389 nan 8.360 nan 0.000 0.419 86 P HA 0.095 nan 4.420 nan 0.000 0.271 86 P C -0.466 176.541 177.300 -0.489 0.000 1.216 86 P CA -0.235 62.348 63.100 -0.863 0.000 0.771 86 P CB 0.657 32.097 31.700 -0.433 0.000 0.864 87 V N 4.991 124.671 119.914 -0.389 0.000 2.427 87 V HA 0.302 4.422 4.120 -0.001 0.000 0.286 87 V C -0.212 175.672 176.094 -0.351 0.000 1.034 87 V CA -0.251 61.849 62.300 -0.334 0.000 0.893 87 V CB 0.311 31.940 31.823 -0.324 0.000 0.982 87 V HN 0.436 nan 8.190 nan 0.000 0.452 88 Y N 4.564 124.741 120.300 -0.206 0.000 2.568 88 Y HA 0.512 5.062 4.550 -0.000 0.000 0.327 88 Y C -2.102 173.813 175.900 0.026 0.000 1.163 88 Y CA -2.545 55.520 58.100 -0.059 0.000 1.219 88 Y CB 1.298 39.723 38.460 -0.058 0.000 1.308 88 Y HN 0.442 nan 8.280 nan 0.000 0.503 89 P HA 0.135 nan 4.420 nan 0.000 0.272 89 P C -0.167 177.304 177.300 0.284 0.000 1.230 89 P CA -0.026 63.300 63.100 0.378 0.000 0.788 89 P CB 0.643 32.491 31.700 0.247 0.000 0.949 90 G N 1.512 110.494 108.800 0.303 0.000 2.568 90 G HA2 0.502 4.461 3.960 -0.001 0.000 0.293 90 G HA3 0.502 4.461 3.960 -0.001 0.000 0.293 90 G C -2.529 172.449 174.900 0.130 0.000 1.347 90 G CA -1.575 43.644 45.100 0.197 0.000 1.039 90 G HN 0.330 nan 8.290 nan 0.000 0.523 91 P HA 0.252 nan 4.420 nan 0.000 0.273 91 P C -0.561 176.797 177.300 0.097 0.000 1.250 91 P CA 0.007 63.172 63.100 0.109 0.000 0.793 91 P CB 0.886 32.645 31.700 0.097 0.000 1.011 92 A N 1.127 124.017 122.820 0.117 0.000 2.666 92 A HA 0.464 4.783 4.320 -0.001 0.000 0.312 92 A C 0.769 178.493 177.584 0.233 0.000 1.471 92 A CA -0.133 51.965 52.037 0.102 0.000 1.134 92 A CB -1.232 17.777 19.000 0.014 0.000 1.129 92 A HN 0.594 nan 8.150 nan 0.000 0.539 93 T N -0.365 114.228 114.554 0.066 0.000 2.949 93 T HA 0.591 4.940 4.350 -0.001 0.000 0.287 93 T C -2.108 172.552 174.700 -0.066 0.000 1.034 93 T CA -1.921 60.079 62.100 -0.167 0.000 1.018 93 T CB 1.353 70.104 68.868 -0.195 0.000 1.135 93 T HN 0.077 nan 8.240 nan 0.000 0.532 94 P HA -0.149 nan 4.420 nan 0.000 0.216 94 P C 1.470 178.780 177.300 0.018 0.000 1.154 94 P CA 1.334 64.427 63.100 -0.011 0.000 0.865 94 P CB 0.111 31.723 31.700 -0.148 0.000 0.789 95 E N -0.717 119.451 120.200 -0.054 0.000 2.051 95 E HA -0.261 4.089 4.350 -0.001 0.000 0.192 95 E C 1.988 178.545 176.600 -0.072 0.000 0.991 95 E CA 1.121 57.491 56.400 -0.050 0.000 0.799 95 E CB -0.287 29.381 29.700 -0.053 0.000 0.748 95 E HN 0.099 nan 8.360 nan 0.000 0.449 96 Q N 0.356 120.115 119.800 -0.067 0.000 2.050 96 Q HA -0.100 4.239 4.340 -0.001 0.000 0.202 96 Q C 2.400 178.315 176.000 -0.142 0.000 0.980 96 Q CA 1.083 56.824 55.803 -0.103 0.000 0.840 96 Q CB -0.261 28.452 28.738 -0.041 0.000 0.898 96 Q HN 0.429 nan 8.270 nan 0.000 0.424 97 L N 0.699 121.875 121.223 -0.078 0.000 2.465 97 L HA -0.071 4.268 4.340 -0.001 0.000 0.224 97 L C 2.069 178.960 176.870 0.035 0.000 1.145 97 L CA 0.426 55.214 54.840 -0.087 0.000 0.834 97 L CB -0.386 41.547 42.059 -0.209 0.000 0.944 97 L HN 0.339 nan 8.230 nan 0.000 0.451 98 N N 0.358 119.067 118.700 0.016 0.000 2.300 98 N HA -0.123 4.617 4.740 -0.001 0.000 0.179 98 N C 1.961 177.423 175.510 -0.079 0.000 1.016 98 N CA 0.512 53.569 53.050 0.012 0.000 0.876 98 N CB 0.247 38.726 38.487 -0.013 0.000 0.979 98 N HN 0.334 nan 8.380 nan 0.000 0.432 99 R N -0.221 120.138 120.500 -0.236 0.000 2.062 99 R HA 0.168 4.508 4.340 -0.001 0.000 0.226 99 R C 0.960 177.018 176.300 -0.404 0.000 1.125 99 R CA 0.975 56.791 56.100 -0.473 0.000 0.966 99 R CB 0.090 29.782 30.300 -1.014 0.000 0.861 99 R HN 0.148 nan 8.270 nan 0.000 0.433 100 G N -0.884 107.725 108.800 -0.317 0.000 2.321 100 G HA2 0.186 4.146 3.960 -0.001 0.000 0.296 100 G HA3 0.186 4.146 3.960 -0.001 0.000 0.296 100 G C -1.351 173.455 174.900 -0.157 0.000 1.287 100 G CA -0.969 44.066 45.100 -0.108 0.000 0.846 100 G HN -0.049 nan 8.290 nan 0.000 0.508 101 V N 0.725 120.479 119.914 -0.267 0.000 2.788 101 V HA 0.443 4.562 4.120 -0.001 0.000 0.307 101 V C 0.421 176.340 176.094 -0.291 0.000 1.069 101 V CA 0.781 62.805 62.300 -0.461 0.000 1.173 101 V CB 0.959 32.403 31.823 -0.631 0.000 0.925 101 V HN 0.907 nan 8.190 nan 0.000 0.492 102 S N 3.166 118.661 115.700 -0.342 0.000 2.579 102 S HA 0.610 5.079 4.470 -0.001 0.000 0.272 102 S C -0.857 173.561 174.600 -0.303 0.000 1.141 102 S CA -0.692 57.347 58.200 -0.269 0.000 0.843 102 S CB 1.369 64.515 63.200 -0.090 0.000 1.122 102 S HN 0.376 nan 8.310 nan 0.000 0.468 103 F N 1.656 121.600 119.950 -0.010 0.000 2.572 103 F HA 0.241 4.768 4.527 -0.000 0.000 0.370 103 F C 1.735 177.528 175.800 -0.012 0.000 1.103 103 F CA 0.091 58.083 58.000 -0.013 0.000 1.286 103 F CB 0.488 39.500 39.000 0.021 0.000 1.105 103 F HN 0.845 nan 8.300 nan 0.000 0.583 104 A N 2.522 125.437 122.820 0.158 0.000 1.972 104 A HA -0.082 4.237 4.320 -0.001 0.000 0.219 104 A C 0.530 178.193 177.584 0.132 0.000 1.169 104 A CA 1.118 53.216 52.037 0.103 0.000 0.635 104 A CB -0.423 18.624 19.000 0.079 0.000 0.810 104 A HN 0.795 nan 8.150 nan 0.000 0.446 105 E N -1.777 118.509 120.200 0.143 0.000 2.244 105 E HA 0.341 4.690 4.350 -0.001 0.000 0.266 105 E C -0.004 176.656 176.600 0.100 0.000 0.914 105 E CA -0.391 56.073 56.400 0.107 0.000 0.794 105 E CB 1.624 31.369 29.700 0.075 0.000 1.210 105 E HN 0.372 nan 8.360 nan 0.000 0.414 106 E N 1.586 121.833 120.200 0.078 0.000 2.274 106 E HA -0.158 4.192 4.350 -0.001 0.000 0.194 106 E C 0.579 177.198 176.600 0.031 0.000 0.996 106 E CA 1.345 57.783 56.400 0.063 0.000 0.840 106 E CB 0.160 29.893 29.700 0.055 0.000 0.772 106 E HN 0.428 nan 8.360 nan 0.000 0.491 107 N N 0.632 119.345 118.700 0.022 0.000 2.446 107 N HA -0.035 4.705 4.740 -0.001 0.000 0.179 107 N C 0.075 175.566 175.510 -0.033 0.000 1.054 107 N CA 0.214 53.264 53.050 -0.000 0.000 0.905 107 N CB -0.028 38.464 38.487 0.008 0.000 0.973 107 N HN 0.080 nan 8.380 nan 0.000 0.448 108 E N 0.810 120.981 120.200 -0.050 0.000 2.696 108 E HA -0.048 4.302 4.350 -0.001 0.000 0.270 108 E C -0.513 175.979 176.600 -0.180 0.000 0.958 108 E CA 0.463 56.787 56.400 -0.126 0.000 0.964 108 E CB 0.271 29.837 29.700 -0.223 0.000 0.948 108 E HN 0.107 nan 8.360 nan 0.000 0.472 109 S N 3.439 119.049 115.700 -0.150 0.000 2.557 109 S HA 0.312 4.781 4.470 -0.001 0.000 0.291 109 S C -0.004 174.540 174.600 -0.093 0.000 1.116 109 S CA -0.868 57.262 58.200 -0.117 0.000 0.992 109 S CB 0.561 63.730 63.200 -0.053 0.000 1.028 109 S HN 0.462 nan 8.310 nan 0.000 0.484 110 L N 3.513 124.691 121.223 -0.075 0.000 2.700 110 L HA 0.217 4.556 4.340 -0.001 0.000 0.240 110 L C 0.984 177.895 176.870 0.068 0.000 1.162 110 L CA 1.275 56.135 54.840 0.034 0.000 0.874 110 L CB -0.497 41.591 42.059 0.048 0.000 1.001 110 L HN 0.660 nan 8.230 nan 0.000 0.447 111 D N -1.857 118.562 120.400 0.031 0.000 2.433 111 D HA 0.056 4.695 4.640 -0.001 0.000 0.211 111 D C 0.206 176.530 176.300 0.040 0.000 1.114 111 D CA -0.059 53.965 54.000 0.039 0.000 0.837 111 D CB 0.630 41.442 40.800 0.020 0.000 0.984 111 D HN 0.220 nan 8.370 nan 0.000 0.505 112 D N 1.179 121.599 120.400 0.035 0.000 2.368 112 D HA -0.050 4.590 4.640 -0.001 0.000 0.240 112 D C 1.419 177.750 176.300 0.052 0.000 1.169 112 D CA 0.029 54.047 54.000 0.031 0.000 0.906 112 D CB 1.234 42.044 40.800 0.016 0.000 1.187 112 D HN -0.157 nan 8.370 nan 0.000 0.435 113 Q N 1.226 121.052 119.800 0.043 0.000 2.230 113 Q HA -0.130 4.209 4.340 -0.001 0.000 0.202 113 Q C -0.339 175.693 176.000 0.054 0.000 0.963 113 Q CA 0.967 56.801 55.803 0.051 0.000 0.866 113 Q CB 0.167 28.927 28.738 0.037 0.000 0.931 113 Q HN 0.417 nan 8.270 nan 0.000 0.452 114 N N -0.039 118.683 118.700 0.036 0.000 2.399 114 N HA 0.364 5.103 4.740 -0.001 0.000 0.284 114 N C -1.692 173.827 175.510 0.013 0.000 1.025 114 N CA -0.344 52.717 53.050 0.019 0.000 0.885 114 N CB 1.184 39.677 38.487 0.010 0.000 1.339 114 N HN 0.025 nan 8.380 nan 0.000 0.487 115 I N 2.043 122.610 120.570 -0.004 0.000 2.362 115 I HA 0.331 4.500 4.170 -0.001 0.000 0.289 115 I C -0.296 175.812 176.117 -0.015 0.000 0.994 115 I CA -0.617 60.685 61.300 0.005 0.000 1.158 115 I CB 1.741 39.750 38.000 0.015 0.000 1.315 115 I HN 0.432 nan 8.210 nan 0.000 0.451 116 S N 7.155 122.891 115.700 0.061 0.000 2.462 116 S HA 0.663 5.132 4.470 -0.001 0.000 0.294 116 S C -0.340 174.312 174.600 0.086 0.000 1.144 116 S CA -0.486 57.742 58.200 0.047 0.000 1.088 116 S CB 1.190 64.423 63.200 0.055 0.000 1.009 116 S HN 0.349 nan 8.310 nan 0.000 0.484 117 I N 2.287 122.847 120.570 -0.018 0.000 2.499 117 I HA 0.587 4.757 4.170 -0.001 0.000 0.288 117 I C -0.274 175.837 176.117 -0.010 0.000 1.048 117 I CA -0.712 60.532 61.300 -0.092 0.000 1.062 117 I CB 1.862 39.746 38.000 -0.192 0.000 1.238 117 I HN 0.665 nan 8.210 nan 0.000 0.426 118 A N 4.286 127.017 122.820 -0.147 0.000 2.350 118 A HA 0.969 5.288 4.320 -0.001 0.000 0.324 118 A C -0.250 176.998 177.584 -0.560 0.000 1.118 118 A CA -0.515 51.383 52.037 -0.231 0.000 0.783 118 A CB 1.630 20.446 19.000 -0.306 0.000 1.236 118 A HN 0.839 nan 8.150 nan 0.000 0.457 119 G N -0.169 108.232 108.800 -0.665 0.000 2.660 119 G HA2 0.554 4.514 3.960 -0.001 0.000 0.294 119 G HA3 0.554 4.514 3.960 -0.001 0.000 0.294 119 G C -1.204 173.364 174.900 -0.552 0.000 1.369 119 G CA -0.625 43.908 45.100 -0.946 0.000 0.912 119 G HN 0.845 nan 8.290 nan 0.000 0.479 120 H N -0.605 118.212 119.070 -0.422 0.000 2.679 120 H HA 0.448 5.003 4.556 -0.001 0.000 0.369 120 H C 0.140 175.466 175.328 -0.004 0.000 1.178 120 H CA 0.853 56.790 56.048 -0.185 0.000 1.419 120 H CB 1.094 30.849 29.762 -0.011 0.000 1.458 120 H HN 0.300 nan 8.280 nan 0.000 0.605 121 T N 3.916 118.628 114.554 0.264 0.000 3.150 121 T HA 0.133 4.482 4.350 -0.001 0.000 0.383 121 T C -0.771 174.139 174.700 0.350 0.000 1.313 121 T CA -0.441 61.809 62.100 0.251 0.000 1.235 121 T CB -0.316 68.663 68.868 0.185 0.000 1.088 121 T HN 0.422 nan 8.240 nan 0.000 0.556 122 F N 4.115 124.175 119.950 0.184 0.000 2.318 122 F HA 0.483 5.009 4.527 -0.001 0.000 0.356 122 F C 0.502 176.346 175.800 0.074 0.000 1.109 122 F CA -1.122 56.942 58.000 0.107 0.000 1.234 122 F CB 0.162 39.196 39.000 0.058 0.000 1.545 122 F HN 0.438 nan 8.300 nan 0.000 0.534 123 I N 5.038 125.714 120.570 0.176 0.000 2.710 123 I HA -0.032 4.137 4.170 -0.001 0.000 0.307 123 I C -0.620 175.408 176.117 -0.148 0.000 1.175 123 I CA 1.037 62.344 61.300 0.011 0.000 2.125 123 I CB -0.398 37.635 38.000 0.055 0.000 1.576 123 I HN 0.623 nan 8.210 nan 0.000 0.995 124 D N 3.070 123.221 120.400 -0.416 0.000 2.204 124 D HA 0.187 4.827 4.640 -0.001 0.000 0.337 124 D C -0.090 175.932 176.300 -0.464 0.000 1.054 124 D CA -0.013 53.667 54.000 -0.534 0.000 0.869 124 D CB 0.558 40.723 40.800 -1.058 0.000 1.548 124 D HN 0.287 nan 8.370 nan 0.000 0.530 125 R N 0.818 121.050 120.500 -0.446 0.000 2.513 125 R HA 0.272 4.612 4.340 -0.001 0.000 0.283 125 R C -2.225 174.047 176.300 -0.047 0.000 1.535 125 R CA -1.381 54.589 56.100 -0.217 0.000 1.315 125 R CB 1.879 32.046 30.300 -0.222 0.000 1.163 125 R HN -0.112 nan 8.270 nan 0.000 0.573 126 P HA -0.223 nan 4.420 nan 0.000 0.218 126 P C 0.198 177.526 177.300 0.047 0.000 1.150 126 P CA 1.345 64.451 63.100 0.009 0.000 0.841 126 P CB 0.232 31.930 31.700 -0.003 0.000 0.784 127 N N -2.547 116.188 118.700 0.059 0.000 2.321 127 N HA 0.036 4.775 4.740 -0.001 0.000 0.242 127 N C -0.452 175.135 175.510 0.128 0.000 1.141 127 N CA -0.225 52.870 53.050 0.075 0.000 0.864 127 N CB 0.013 38.532 38.487 0.053 0.000 1.100 127 N HN 0.202 nan 8.380 nan 0.000 0.510 128 Y N 2.635 122.949 120.300 0.024 0.000 2.350 128 Y HA 0.083 4.633 4.550 -0.000 0.000 0.340 128 Y C 1.291 177.226 175.900 0.059 0.000 1.006 128 Y CA 0.002 58.130 58.100 0.045 0.000 1.166 128 Y CB 0.158 38.667 38.460 0.082 0.000 1.168 128 Y HN 0.189 nan 8.280 nan 0.000 0.502 129 Q N 2.824 122.333 119.800 -0.485 0.000 2.146 129 Q HA -0.399 3.941 4.340 -0.001 0.000 0.412 129 Q C 0.419 176.414 176.000 -0.009 0.000 0.668 129 Q CA 2.355 57.906 55.803 -0.421 0.000 0.931 129 Q CB -1.261 27.069 28.738 -0.679 0.000 2.824 129 Q HN 0.855 nan 8.270 nan 0.000 0.873 130 F N 0.618 120.457 119.950 -0.185 0.000 2.660 130 F HA 0.102 4.628 4.527 -0.001 0.000 0.297 130 F C 1.850 177.580 175.800 -0.115 0.000 1.132 130 F CA -0.146 57.744 58.000 -0.184 0.000 1.372 130 F CB 0.345 39.205 39.000 -0.235 0.000 1.003 130 F HN 0.375 nan 8.300 nan 0.000 0.524 131 T N -0.283 114.356 114.554 0.142 0.000 2.788 131 T HA -0.243 4.106 4.350 -0.001 0.000 0.268 131 T C 1.556 176.295 174.700 0.064 0.000 1.044 131 T CA 1.403 63.578 62.100 0.126 0.000 1.139 131 T CB -0.246 68.717 68.868 0.158 0.000 0.867 131 T HN 0.173 nan 8.240 nan 0.000 0.454 132 N N 0.357 119.074 118.700 0.029 0.000 2.268 132 N HA 0.127 4.867 4.740 -0.001 0.000 0.204 132 N C 1.205 176.665 175.510 -0.083 0.000 1.124 132 N CA -0.119 52.926 53.050 -0.008 0.000 0.838 132 N CB -0.279 38.210 38.487 0.002 0.000 0.994 132 N HN 0.068 nan 8.380 nan 0.000 0.489 133 L N 1.214 122.324 121.223 -0.187 0.000 2.187 133 L HA -0.160 4.180 4.340 -0.001 0.000 0.213 133 L C 2.207 178.865 176.870 -0.353 0.000 1.100 133 L CA 1.546 56.114 54.840 -0.454 0.000 0.765 133 L CB -0.494 41.017 42.059 -0.914 0.000 0.904 133 L HN 0.252 nan 8.230 nan 0.000 0.437 134 K N -0.419 119.929 120.400 -0.087 0.000 2.360 134 K HA -0.042 4.277 4.320 -0.001 0.000 0.201 134 K C 1.548 178.192 176.600 0.073 0.000 1.046 134 K CA 1.313 57.685 56.287 0.141 0.000 0.945 134 K CB -0.853 31.746 32.500 0.165 0.000 0.750 134 K HN 0.335 nan 8.250 nan 0.000 0.464 135 A N 1.069 123.890 122.820 0.002 0.000 2.206 135 A HA 0.293 4.613 4.320 -0.001 0.000 0.211 135 A C 1.141 178.722 177.584 -0.004 0.000 1.158 135 A CA 0.532 52.571 52.037 0.004 0.000 0.761 135 A CB -0.240 18.756 19.000 -0.007 0.000 0.801 135 A HN 0.440 nan 8.150 nan 0.000 0.473 136 A N 1.128 123.935 122.820 -0.022 0.000 2.260 136 A HA 0.559 4.878 4.320 -0.001 0.000 0.312 136 A C 0.197 177.800 177.584 0.032 0.000 1.321 136 A CA -0.660 51.363 52.037 -0.023 0.000 0.928 136 A CB 0.319 19.262 19.000 -0.094 0.000 1.158 136 A HN 0.208 nan 8.150 nan 0.000 0.542 137 K N 1.530 121.944 120.400 0.024 0.000 2.209 137 K HA 0.286 4.605 4.320 -0.001 0.000 0.238 137 K C 0.271 176.884 176.600 0.023 0.000 1.028 137 K CA -0.769 55.537 56.287 0.031 0.000 0.935 137 K CB 0.536 33.048 32.500 0.020 0.000 1.162 137 K HN 0.734 nan 8.250 nan 0.000 0.485 138 K N 0.016 120.427 120.400 0.017 0.000 2.485 138 K HA 0.004 4.323 4.320 -0.001 0.000 0.277 138 K C 0.766 177.369 176.600 0.006 0.000 0.990 138 K CA 1.375 57.668 56.287 0.010 0.000 0.994 138 K CB -0.173 32.329 32.500 0.004 0.000 0.906 138 K HN 0.721 nan 8.250 nan 0.000 0.488 139 G N 1.957 110.758 108.800 0.003 0.000 2.284 139 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.247 139 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.247 139 G C 0.349 175.244 174.900 -0.009 0.000 1.012 139 G CA 0.348 45.447 45.100 -0.001 0.000 0.618 139 G HN 0.694 nan 8.290 nan 0.000 0.521 143 Y N 4.524 124.950 120.300 0.209 0.000 2.341 143 Y HA 0.748 5.297 4.550 -0.001 0.000 0.338 143 Y C -0.543 175.575 175.900 0.363 0.000 0.965 143 Y CA -0.805 57.447 58.100 0.253 0.000 1.108 143 Y CB 1.946 40.500 38.460 0.157 0.000 1.180 143 Y HN 0.610 nan 8.280 nan 0.000 0.458 144 F N 4.610 124.781 119.950 0.367 0.000 2.434 144 F HA 0.530 5.058 4.527 0.001 0.000 0.355 144 F C -0.915 175.034 175.800 0.248 0.000 1.115 144 F CA -1.682 56.499 58.000 0.300 0.000 1.010 144 F CB 0.647 39.868 39.000 0.368 0.000 1.234 144 F HN 0.356 nan 8.300 nan 0.000 0.439 145 K N 5.348 125.758 120.400 0.018 0.000 2.211 145 K HA 0.589 4.909 4.320 -0.001 0.000 0.275 145 K C -0.623 175.785 176.600 -0.319 0.000 1.024 145 K CA -0.733 55.486 56.287 -0.113 0.000 0.887 145 K CB 2.005 34.517 32.500 0.021 0.000 1.084 145 K HN 0.427 nan 8.250 nan 0.000 0.463 146 V N -0.031 119.693 119.914 -0.316 0.000 2.502 146 V HA 0.449 4.569 4.120 -0.001 0.000 0.261 146 V C 0.667 176.686 176.094 -0.125 0.000 0.996 146 V CA -0.058 62.082 62.300 -0.267 0.000 1.095 146 V CB 0.003 31.603 31.823 -0.372 0.000 1.325 146 V HN 1.054 nan 8.190 nan 0.000 0.574 147 G N 4.143 112.891 108.800 -0.086 0.000 5.266 147 G HA2 -0.434 3.525 3.960 -0.001 0.000 0.262 147 G HA3 -0.434 3.525 3.960 -0.001 0.000 0.262 147 G C 0.947 175.814 174.900 -0.055 0.000 1.359 147 G CA 1.132 46.197 45.100 -0.058 0.000 0.955 147 G HN 1.098 nan 8.290 nan 0.000 0.754 148 N N 2.799 121.468 118.700 -0.052 0.000 2.392 148 N HA 0.161 4.900 4.740 -0.001 0.000 0.177 148 N C 0.675 176.159 175.510 -0.043 0.000 1.066 148 N CA 1.570 54.595 53.050 -0.041 0.000 0.895 148 N CB 0.051 38.519 38.487 -0.031 0.000 0.988 148 N HN 0.952 nan 8.380 nan 0.000 0.457 149 E N -1.336 118.829 120.200 -0.057 0.000 2.408 149 E HA 0.442 4.791 4.350 -0.001 0.000 0.275 149 E C -1.485 175.083 176.600 -0.052 0.000 0.935 149 E CA -0.932 55.440 56.400 -0.047 0.000 0.775 149 E CB 1.219 30.897 29.700 -0.037 0.000 1.277 149 E HN -0.185 nan 8.360 nan 0.000 0.455 150 T N 1.787 116.332 114.554 -0.015 0.000 2.842 150 T HA 0.356 4.706 4.350 -0.001 0.000 0.308 150 T C -0.502 174.231 174.700 0.055 0.000 1.041 150 T CA -0.656 61.465 62.100 0.035 0.000 0.964 150 T CB 0.404 69.305 68.868 0.054 0.000 0.972 150 T HN 0.253 nan 8.240 nan 0.000 0.460 151 R N 2.957 123.507 120.500 0.083 0.000 2.349 151 R HA 0.482 4.821 4.340 -0.001 0.000 0.299 151 R C -0.009 176.255 176.300 -0.059 0.000 1.027 151 R CA -0.979 55.104 56.100 -0.028 0.000 0.958 151 R CB 0.978 31.300 30.300 0.037 0.000 1.047 151 R HN 0.342 nan 8.270 nan 0.000 0.468 152 K N 3.230 123.454 120.400 -0.294 0.000 2.207 152 K HA 0.420 4.739 4.320 -0.001 0.000 0.255 152 K C -0.950 175.362 176.600 -0.479 0.000 0.941 152 K CA -0.667 55.470 56.287 -0.250 0.000 0.825 152 K CB 1.626 34.048 32.500 -0.130 0.000 1.119 152 K HN 0.434 nan 8.250 nan 0.000 0.430 153 Y N -0.306 119.925 120.300 -0.115 0.000 2.615 153 Y HA 0.466 5.015 4.550 -0.001 0.000 0.341 153 Y C 0.201 176.029 175.900 -0.119 0.000 1.089 153 Y CA -1.067 56.984 58.100 -0.080 0.000 1.049 153 Y CB 1.922 40.351 38.460 -0.051 0.000 1.296 153 Y HN 0.337 nan 8.280 nan 0.000 0.470 157 S N -0.209 115.481 115.700 -0.017 0.000 2.496 157 S HA 0.255 4.724 4.470 -0.001 0.000 0.224 157 S C 0.968 175.535 174.600 -0.055 0.000 0.996 157 S CA -0.031 58.152 58.200 -0.029 0.000 0.927 157 S CB -0.387 62.798 63.200 -0.025 0.000 0.774 157 S HN 0.570 nan 8.310 nan 0.000 0.524 158 I N 4.717 125.252 120.570 -0.058 0.000 2.352 158 I HA 0.142 4.312 4.170 -0.001 0.000 0.303 158 I C 0.387 176.414 176.117 -0.149 0.000 1.194 158 I CA 0.502 61.748 61.300 -0.091 0.000 1.518 158 I CB -1.489 36.470 38.000 -0.067 0.000 1.489 158 I HN 0.294 nan 8.210 nan 0.000 0.702 159 R N 2.400 122.762 120.500 -0.230 0.000 2.651 159 R HA 0.441 4.781 4.340 -0.001 0.000 0.278 159 R C -0.462 175.397 176.300 -0.735 0.000 1.010 159 R CA -0.829 54.985 56.100 -0.475 0.000 0.896 159 R CB 1.402 31.604 30.300 -0.162 0.000 1.211 159 R HN 0.171 nan 8.270 nan 0.000 0.456 160 D N 0.581 120.016 120.400 -1.608 0.000 2.800 160 D HA -0.131 4.509 4.640 -0.001 0.000 0.232 160 D C -1.177 174.850 176.300 -0.455 0.000 1.137 160 D CA 0.791 54.176 54.000 -1.026 0.000 0.718 160 D CB -0.413 40.122 40.800 -0.442 0.000 1.084 160 D HN 0.345 nan 8.370 nan 0.000 0.432 161 V N 0.837 120.504 119.914 -0.413 0.000 2.630 161 V HA 0.354 4.473 4.120 -0.001 0.000 0.305 161 V C 0.899 176.911 176.094 -0.137 0.000 1.046 161 V CA -1.053 61.120 62.300 -0.211 0.000 0.934 161 V CB 2.004 33.722 31.823 -0.176 0.000 1.003 161 V HN -0.033 nan 8.190 nan 0.000 0.451 162 K N 3.545 123.898 120.400 -0.078 0.000 2.451 162 K HA 0.197 4.517 4.320 -0.001 0.000 0.280 162 K C -2.515 174.065 176.600 -0.033 0.000 1.020 162 K CA -1.463 54.802 56.287 -0.037 0.000 1.008 162 K CB 0.559 33.047 32.500 -0.020 0.000 0.917 162 K HN 0.360 nan 8.250 nan 0.000 0.478 163 P HA -0.056 nan 4.420 nan 0.000 0.261 163 P C 0.344 177.643 177.300 -0.002 0.000 1.203 163 P CA 0.550 63.648 63.100 -0.004 0.000 0.767 163 P CB 0.155 31.867 31.700 0.020 0.000 0.785 164 T N -0.330 114.219 114.554 -0.009 0.000 8.545 164 T HA -0.306 4.043 4.350 -0.001 0.000 0.372 164 T C 0.774 175.470 174.700 -0.006 0.000 1.696 164 T CA 1.853 63.949 62.100 -0.006 0.000 2.567 164 T CB -2.257 66.612 68.868 0.002 0.000 2.873 164 T HN 0.318 nan 8.240 nan 0.000 1.271 165 D N 0.058 120.454 120.400 -0.008 0.000 2.348 165 D HA 0.339 4.979 4.640 -0.001 0.000 0.211 165 D C 1.854 178.146 176.300 -0.013 0.000 0.998 165 D CA 0.915 54.911 54.000 -0.007 0.000 0.873 165 D CB 0.431 41.230 40.800 -0.002 0.000 0.925 165 D HN 0.590 nan 8.370 nan 0.000 0.524 166 V N -1.561 118.340 119.914 -0.021 0.000 3.264 166 V HA 0.357 4.477 4.120 -0.001 0.000 0.262 166 V C 1.020 177.097 176.094 -0.030 0.000 1.616 166 V CA 0.433 62.717 62.300 -0.027 0.000 1.033 166 V CB 1.229 33.030 31.823 -0.038 0.000 0.865 166 V HN 0.159 nan 8.190 nan 0.000 0.420 167 G N -0.731 108.051 108.800 -0.030 0.000 3.264 167 G HA2 0.515 4.475 3.960 -0.001 0.000 0.168 167 G HA3 0.515 4.475 3.960 -0.001 0.000 0.168 167 G C -0.025 174.863 174.900 -0.020 0.000 1.145 167 G CA 0.665 45.748 45.100 -0.029 0.000 0.855 167 G HN -0.010 nan 8.290 nan 0.000 0.629 168 V N -1.979 117.923 119.914 -0.019 0.000 3.219 168 V HA 0.452 4.571 4.120 -0.001 0.000 0.214 168 V C -0.189 175.899 176.094 -0.009 0.000 1.433 168 V CA 0.173 62.466 62.300 -0.011 0.000 1.301 168 V CB 0.335 32.153 31.823 -0.009 0.000 1.160 168 V HN 0.346 nan 8.190 nan 0.000 0.505 174 G N 2.737 111.546 108.800 0.015 0.000 2.258 174 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.274 174 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.274 174 G C -0.300 174.609 174.900 0.015 0.000 1.021 174 G CA 1.386 46.494 45.100 0.014 0.000 0.798 174 G HN 0.585 nan 8.290 nan 0.000 0.507 175 K N -0.312 120.099 120.400 0.019 0.000 2.340 175 K HA 0.445 4.764 4.320 -0.001 0.000 0.244 175 K C -0.509 176.109 176.600 0.029 0.000 0.973 175 K CA -1.055 55.245 56.287 0.021 0.000 0.828 175 K CB 1.048 33.560 32.500 0.019 0.000 1.226 175 K HN -0.039 nan 8.250 nan 0.000 0.437 176 D N 2.744 123.162 120.400 0.030 0.000 2.571 176 D HA -0.048 4.591 4.640 -0.001 0.000 0.231 176 D C -0.361 175.976 176.300 0.063 0.000 1.133 176 D CA 0.780 54.804 54.000 0.041 0.000 0.862 176 D CB 0.471 41.294 40.800 0.038 0.000 1.179 176 D HN 0.275 nan 8.370 nan 0.000 0.474 177 K N 2.118 122.566 120.400 0.080 0.000 2.489 177 K HA 0.020 4.339 4.320 -0.001 0.000 0.278 177 K C 0.679 177.395 176.600 0.193 0.000 1.000 177 K CA 0.237 56.600 56.287 0.127 0.000 1.012 177 K CB 0.404 32.992 32.500 0.146 0.000 0.903 177 K HN 0.487 nan 8.250 nan 0.000 0.485 178 Q N 1.602 121.498 119.800 0.159 0.000 2.605 178 Q HA 0.619 4.958 4.340 -0.001 0.000 0.296 178 Q C -1.570 174.393 176.000 -0.061 0.000 1.056 178 Q CA -1.166 54.699 55.803 0.104 0.000 0.778 178 Q CB 1.164 29.925 28.738 0.038 0.000 1.497 178 Q HN 0.268 nan 8.270 nan 0.000 0.443 179 L N 0.583 121.649 121.223 -0.262 0.000 2.385 179 L HA 0.527 4.867 4.340 -0.001 0.000 0.273 179 L C -1.104 175.628 176.870 -0.229 0.000 0.990 179 L CA -0.029 54.578 54.840 -0.388 0.000 0.821 179 L CB 2.605 44.178 42.059 -0.810 0.000 1.279 179 L HN 0.858 nan 8.230 nan 0.000 0.412 180 T N 5.137 119.598 114.554 -0.154 0.000 2.821 180 T HA 0.547 4.896 4.350 -0.001 0.000 0.307 180 T C -0.237 174.419 174.700 -0.074 0.000 1.034 180 T CA -0.324 61.727 62.100 -0.082 0.000 0.953 180 T CB 0.173 69.021 68.868 -0.035 0.000 0.968 180 T HN 0.263 nan 8.240 nan 0.000 0.462 181 L N 4.656 125.833 121.223 -0.077 0.000 2.292 181 L HA 0.602 4.942 4.340 -0.001 0.000 0.284 181 L C -0.187 176.717 176.870 0.058 0.000 1.065 181 L CA -0.752 54.034 54.840 -0.090 0.000 0.806 181 L CB 0.935 42.758 42.059 -0.394 0.000 1.175 181 L HN 0.486 nan 8.230 nan 0.000 0.431 182 I N 2.023 122.669 120.570 0.128 0.000 2.436 182 I HA 0.268 4.437 4.170 -0.001 0.000 0.289 182 I C 0.219 176.432 176.117 0.161 0.000 1.010 182 I CA -0.514 60.865 61.300 0.132 0.000 1.098 182 I CB 2.230 40.251 38.000 0.035 0.000 1.266 182 I HN 0.579 nan 8.210 nan 0.000 0.434 183 T N 2.804 117.459 114.554 0.169 0.000 2.845 183 T HA 0.809 5.159 4.350 -0.001 0.000 0.288 183 T C -0.276 174.398 174.700 -0.044 0.000 0.980 183 T CA -0.639 61.528 62.100 0.110 0.000 1.071 183 T CB 1.695 70.670 68.868 0.178 0.000 0.941 183 T HN 0.699 nan 8.240 nan 0.000 0.487 184 A N 2.358 125.026 122.820 -0.255 0.000 2.449 184 A HA 0.802 5.122 4.320 -0.001 0.000 0.302 184 A C -1.023 176.387 177.584 -0.289 0.000 1.048 184 A CA -0.699 51.098 52.037 -0.400 0.000 0.708 184 A CB 1.905 20.252 19.000 -1.087 0.000 1.274 184 A HN 0.890 nan 8.150 nan 0.000 0.410 185 D N 0.083 120.599 120.400 0.194 0.000 2.639 185 D HA 0.484 5.124 4.640 -0.001 0.000 0.271 185 D C -1.524 175.118 176.300 0.570 0.000 1.254 185 D CA 0.305 54.574 54.000 0.449 0.000 0.810 185 D CB 1.349 42.316 40.800 0.278 0.000 1.351 185 D HN 0.565 nan 8.370 nan 0.000 0.427 186 D N 0.372 121.029 120.400 0.429 0.000 2.778 186 D HA -0.239 4.400 4.640 -0.001 0.000 0.246 186 D C -1.198 175.177 176.300 0.126 0.000 1.107 186 D CA 0.501 54.638 54.000 0.227 0.000 0.732 186 D CB -1.476 39.420 40.800 0.161 0.000 1.055 186 D HN 0.260 nan 8.370 nan 0.000 0.429 187 Y N 1.315 121.489 120.300 -0.210 0.000 2.425 187 Y HA 0.316 4.866 4.550 -0.000 0.000 0.331 187 Y C 0.421 176.104 175.900 -0.362 0.000 1.157 187 Y CA -0.411 57.273 58.100 -0.694 0.000 1.372 187 Y CB 0.630 38.293 38.460 -1.328 0.000 1.253 187 Y HN 0.131 nan 8.280 nan 0.000 0.536 188 N N 5.377 123.491 118.700 -0.977 0.000 2.518 188 N HA 0.110 4.850 4.740 -0.001 0.000 0.254 188 N C 0.136 175.116 175.510 -0.883 0.000 0.979 188 N CA -0.159 52.495 53.050 -0.659 0.000 0.930 188 N CB 0.767 39.016 38.487 -0.396 0.000 1.152 188 N HN 0.881 nan 8.380 nan 0.000 0.505 189 E N 2.080 121.932 120.200 -0.581 0.000 2.153 189 E HA -0.156 4.194 4.350 -0.001 0.000 0.194 189 E C 0.902 177.356 176.600 -0.242 0.000 0.988 189 E CA 1.113 57.298 56.400 -0.358 0.000 0.811 189 E CB 0.367 29.993 29.700 -0.123 0.000 0.746 189 E HN 0.581 nan 8.360 nan 0.000 0.466 190 K N -0.134 120.138 120.400 -0.212 0.000 2.148 190 K HA -0.090 4.230 4.320 -0.001 0.000 0.204 190 K C 2.189 178.704 176.600 -0.142 0.000 1.050 190 K CA 1.664 57.866 56.287 -0.141 0.000 0.942 190 K CB 0.071 32.503 32.500 -0.114 0.000 0.724 190 K HN 0.211 nan 8.250 nan 0.000 0.446 191 T N -4.332 110.101 114.554 -0.202 0.000 2.971 191 T HA 0.183 4.532 4.350 -0.001 0.000 0.252 191 T C 1.131 175.727 174.700 -0.174 0.000 1.022 191 T CA 0.357 62.361 62.100 -0.159 0.000 0.980 191 T CB 0.799 69.582 68.868 -0.142 0.000 1.044 191 T HN 0.230 nan 8.240 nan 0.000 0.501 192 G N 0.976 109.590 108.800 -0.310 0.000 2.225 192 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.264 192 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.264 192 G C -0.164 174.645 174.900 -0.151 0.000 1.060 192 G CA 0.072 45.041 45.100 -0.218 0.000 0.833 192 G HN 0.820 nan 8.290 nan 0.000 0.498 193 V N -0.922 118.774 119.914 -0.364 0.000 2.789 193 V HA 0.697 4.817 4.120 -0.001 0.000 0.311 193 V C -0.158 175.834 176.094 -0.171 0.000 1.073 193 V CA -1.224 61.000 62.300 -0.127 0.000 0.921 193 V CB 1.755 33.541 31.823 -0.061 0.000 1.009 193 V HN 0.328 nan 8.190 nan 0.000 0.426 194 W N 2.543 123.919 121.300 0.126 0.000 2.335 194 W HA 0.427 5.086 4.660 -0.001 0.000 0.306 194 W C 1.317 177.867 176.519 0.052 0.000 1.216 194 W CA -0.163 57.266 57.345 0.140 0.000 1.237 194 W CB 0.709 30.243 29.460 0.123 0.000 1.243 194 W HN 0.679 nan 8.180 nan 0.000 0.493 195 E N 1.986 122.304 120.200 0.196 0.000 2.158 195 E HA -0.081 4.268 4.350 -0.001 0.000 0.191 195 E C 0.152 176.835 176.600 0.137 0.000 0.982 195 E CA 0.863 57.333 56.400 0.117 0.000 0.823 195 E CB 0.195 29.925 29.700 0.050 0.000 0.766 195 E HN 0.310 nan 8.360 nan 0.000 0.468 196 K N 1.382 121.894 120.400 0.186 0.000 2.316 196 K HA 0.389 4.709 4.320 -0.001 0.000 0.267 196 K C -0.607 176.083 176.600 0.150 0.000 1.025 196 K CA -0.149 56.226 56.287 0.148 0.000 0.896 196 K CB 1.406 33.993 32.500 0.145 0.000 1.124 196 K HN -0.127 nan 8.250 nan 0.000 0.451 197 R N 1.832 122.399 120.500 0.111 0.000 2.673 197 R HA 0.401 4.740 4.340 -0.001 0.000 0.281 197 R C -0.927 175.413 176.300 0.067 0.000 0.991 197 R CA -1.057 55.098 56.100 0.091 0.000 0.896 197 R CB 1.716 32.073 30.300 0.094 0.000 1.201 197 R HN 0.168 nan 8.270 nan 0.000 0.457 198 K N 2.602 123.054 120.400 0.087 0.000 2.378 198 K HA 0.494 4.814 4.320 -0.001 0.000 0.252 198 K C -0.657 175.983 176.600 0.066 0.000 0.931 198 K CA -0.769 55.546 56.287 0.046 0.000 0.794 198 K CB 2.048 34.617 32.500 0.115 0.000 1.181 198 K HN 0.397 nan 8.250 nan 0.000 0.425 199 I N 2.678 123.185 120.570 -0.105 0.000 2.460 199 I HA 0.455 4.624 4.170 -0.001 0.000 0.298 199 I C -0.440 175.509 176.117 -0.280 0.000 0.989 199 I CA -0.804 60.458 61.300 -0.064 0.000 1.173 199 I CB 0.483 38.439 38.000 -0.073 0.000 1.338 199 I HN 0.392 nan 8.210 nan 0.000 0.456 200 F N 4.368 124.258 119.950 -0.102 0.000 2.612 200 F HA 0.415 4.942 4.527 -0.001 0.000 0.332 200 F C -0.116 175.603 175.800 -0.134 0.000 1.167 200 F CA -0.755 57.170 58.000 -0.125 0.000 0.970 200 F CB 1.777 40.668 39.000 -0.182 0.000 1.234 200 F HN -0.022 nan 8.300 nan 0.000 0.453 201 V N 3.172 123.097 119.914 0.019 0.000 2.435 201 V HA 0.847 4.967 4.120 -0.001 0.000 0.290 201 V C -0.042 176.037 176.094 -0.025 0.000 1.030 201 V CA -0.707 61.579 62.300 -0.023 0.000 0.881 201 V CB 1.378 33.184 31.823 -0.029 0.000 0.983 201 V HN 0.832 nan 8.190 nan 0.000 0.445 202 A N 3.447 126.227 122.820 -0.067 0.000 2.350 202 A HA 0.842 5.161 4.320 -0.001 0.000 0.324 202 A C -0.102 177.504 177.584 0.036 0.000 1.118 202 A CA -0.507 51.509 52.037 -0.034 0.000 0.783 202 A CB 1.470 20.410 19.000 -0.099 0.000 1.236 202 A HN 0.695 nan 8.150 nan 0.000 0.457 203 T N 1.467 116.091 114.554 0.117 0.000 2.824 203 T HA 0.420 4.769 4.350 -0.001 0.000 0.280 203 T C 0.016 174.861 174.700 0.242 0.000 0.995 203 T CA -0.228 61.975 62.100 0.171 0.000 1.009 203 T CB 1.247 70.164 68.868 0.083 0.000 0.955 203 T HN 0.791 nan 8.240 nan 0.000 0.452 204 E N 1.718 122.077 120.200 0.265 0.000 2.534 204 E HA 0.009 4.359 4.350 -0.001 0.000 0.264 204 E C 0.436 177.003 176.600 -0.055 0.000 0.981 204 E CA 0.314 56.706 56.400 -0.013 0.000 0.948 204 E CB 0.328 30.017 29.700 -0.019 0.000 0.934 204 E HN 0.343 nan 8.360 nan 0.000 0.459 205 V N 3.665 123.493 119.914 -0.143 0.000 2.502 205 V HA 0.120 4.240 4.120 -0.001 0.000 0.234 205 V C 0.696 176.747 176.094 -0.070 0.000 1.072 205 V CA 0.886 63.137 62.300 -0.081 0.000 1.094 205 V CB -0.171 31.600 31.823 -0.086 0.000 0.761 205 V HN 0.527 nan 8.190 nan 0.000 0.489 206 K N 0.000 120.346 120.400 -0.090 0.000 2.780 206 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 206 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 206 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 206 K HN 0.000 nan 8.250 nan 0.000 0.543