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 1fa8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRLLHTMLRV GDLQRSIDFY TKVLGMKLLR TSENPEYKYS LAFVGYGPET DATA SEQUENCE EEAVIELTYN WGVDKYELGT AYGHIALSVD NAAEACEKIR QNGGNVTREA DATA SEQUENCE GPVKGGTTVI AFVEDPDGYK IELIEEXXXX XXXGN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 R N 0.501 120.991 120.500 -0.017 0.000 2.716 2 R HA 0.731 5.071 4.340 0.001 0.000 0.271 2 R C -2.059 174.227 176.300 -0.025 0.000 1.028 2 R CA -1.048 55.044 56.100 -0.014 0.000 0.883 2 R CB 1.662 31.958 30.300 -0.007 0.000 1.250 2 R HN 0.718 nan 8.270 nan 0.000 0.465 3 L N 2.672 123.884 121.223 -0.019 0.000 2.369 3 L HA 0.173 4.514 4.340 0.001 0.000 0.279 3 L C 0.612 177.464 176.870 -0.030 0.000 1.108 3 L CA -0.209 54.614 54.840 -0.029 0.000 0.852 3 L CB 0.597 42.651 42.059 -0.009 0.000 1.169 3 L HN 0.676 nan 8.230 nan 0.000 0.452 4 L N 4.860 126.035 121.223 -0.080 0.000 2.130 4 L HA 0.169 4.509 4.340 0.001 0.000 0.200 4 L C 0.522 177.408 176.870 0.027 0.000 1.075 4 L CA 0.156 54.960 54.840 -0.059 0.000 0.768 4 L CB -0.181 41.803 42.059 -0.126 0.000 0.933 4 L HN 0.721 nan 8.230 nan 0.000 0.451 5 H N -3.250 115.839 119.070 0.032 0.000 2.950 5 H HA 0.294 4.850 4.556 0.001 0.000 0.307 5 H C -1.513 173.810 175.328 -0.009 0.000 1.403 5 H CA -0.856 55.210 56.048 0.030 0.000 1.145 5 H CB 1.255 31.073 29.762 0.092 0.000 1.844 5 H HN -0.282 nan 8.280 nan 0.000 0.515 6 T N 2.757 117.420 114.554 0.182 0.000 2.792 6 T HA 0.288 4.638 4.350 0.001 0.000 0.280 6 T C -0.013 174.689 174.700 0.003 0.000 0.990 6 T CA -0.748 61.391 62.100 0.065 0.000 0.960 6 T CB 1.147 70.023 68.868 0.013 0.000 0.939 6 T HN 0.434 nan 8.240 nan 0.000 0.439 7 M N 5.062 124.643 119.600 -0.032 0.000 2.180 7 M HA 0.538 5.018 4.480 0.001 0.000 0.350 7 M C -1.843 174.271 176.300 -0.310 0.000 1.125 7 M CA -0.826 54.364 55.300 -0.183 0.000 1.031 7 M CB 0.274 32.794 32.600 -0.134 0.000 1.623 7 M HN 0.584 nan 8.290 nan 0.000 0.451 8 L N 4.938 125.920 121.223 -0.401 0.000 2.386 8 L HA 0.576 4.917 4.340 0.001 0.000 0.271 8 L C -0.204 176.471 176.870 -0.324 0.000 0.993 8 L CA -0.875 53.671 54.840 -0.490 0.000 0.819 8 L CB 2.300 43.808 42.059 -0.919 0.000 1.294 8 L HN 0.675 nan 8.230 nan 0.000 0.414 9 R N 1.706 122.036 120.500 -0.284 0.000 2.357 9 R HA 0.561 4.901 4.340 0.001 0.000 0.296 9 R C -0.576 175.669 176.300 -0.091 0.000 1.052 9 R CA -0.514 55.365 56.100 -0.369 0.000 0.988 9 R CB 1.543 31.242 30.300 -1.001 0.000 1.025 9 R HN 0.495 nan 8.270 nan 0.000 0.469 10 V N -0.803 119.181 119.914 0.118 0.000 2.864 10 V HA 0.615 4.736 4.120 0.001 0.000 0.314 10 V C 0.805 177.175 176.094 0.460 0.000 1.073 10 V CA -0.615 61.861 62.300 0.294 0.000 0.956 10 V CB 1.804 33.765 31.823 0.230 0.000 1.023 10 V HN 0.834 nan 8.190 nan 0.000 0.435 11 G N 0.514 109.537 108.800 0.372 0.000 2.551 11 G HA2 0.093 4.054 3.960 0.001 0.000 0.216 11 G HA3 0.093 4.054 3.960 0.001 0.000 0.216 11 G C 0.191 175.272 174.900 0.302 0.000 1.137 11 G CA 0.979 46.284 45.100 0.342 0.000 0.798 11 G HN 0.859 nan 8.290 nan 0.000 0.536 12 D N -0.534 119.963 120.400 0.162 0.000 2.479 12 D HA 0.172 4.813 4.640 0.001 0.000 0.246 12 D C 1.018 177.279 176.300 -0.066 0.000 1.336 12 D CA -0.729 53.243 54.000 -0.048 0.000 0.967 12 D CB 1.438 42.227 40.800 -0.018 0.000 1.275 12 D HN -0.123 nan 8.370 nan 0.000 0.577 13 L N 4.025 125.107 121.223 -0.234 0.000 1.971 13 L HA -0.187 4.154 4.340 0.001 0.000 0.215 13 L C 2.163 179.018 176.870 -0.025 0.000 1.072 13 L CA 2.230 57.020 54.840 -0.084 0.000 0.758 13 L CB -0.642 41.361 42.059 -0.094 0.000 0.889 13 L HN 0.524 nan 8.230 nan 0.000 0.433 14 Q N -0.542 119.220 119.800 -0.064 0.000 2.124 14 Q HA -0.236 4.104 4.340 0.001 0.000 0.202 14 Q C 2.429 178.448 176.000 0.030 0.000 0.977 14 Q CA 1.873 57.669 55.803 -0.010 0.000 0.850 14 Q CB -0.295 28.426 28.738 -0.029 0.000 0.901 14 Q HN 0.466 nan 8.270 nan 0.000 0.429 15 R N -0.853 119.659 120.500 0.020 0.000 2.083 15 R HA -0.133 4.207 4.340 0.001 0.000 0.237 15 R C 2.123 178.495 176.300 0.119 0.000 1.137 15 R CA 1.871 58.004 56.100 0.054 0.000 0.951 15 R CB -0.275 30.045 30.300 0.034 0.000 0.851 15 R HN 0.252 nan 8.270 nan 0.000 0.434 16 S N 0.570 116.356 115.700 0.143 0.000 2.368 16 S HA -0.084 4.387 4.470 0.001 0.000 0.224 16 S C 1.933 176.735 174.600 0.336 0.000 1.029 16 S CA 1.281 59.642 58.200 0.270 0.000 0.988 16 S CB -0.204 63.157 63.200 0.268 0.000 0.838 16 S HN 0.288 nan 8.310 nan 0.000 0.462 17 I N 2.086 122.773 120.570 0.195 0.000 2.151 17 I HA -0.255 3.916 4.170 0.001 0.000 0.243 17 I C 2.118 178.335 176.117 0.167 0.000 1.080 17 I CA 1.308 62.707 61.300 0.165 0.000 1.339 17 I CB -0.528 37.523 38.000 0.086 0.000 1.039 17 I HN 0.175 nan 8.210 nan 0.000 0.409 18 D N 0.528 121.009 120.400 0.136 0.000 2.104 18 D HA -0.234 4.406 4.640 0.001 0.000 0.194 18 D C 1.926 178.290 176.300 0.108 0.000 0.994 18 D CA 1.406 55.468 54.000 0.103 0.000 0.830 18 D CB -0.446 40.407 40.800 0.087 0.000 0.959 18 D HN 0.261 nan 8.370 nan 0.000 0.452 19 F N 0.422 120.367 119.950 -0.008 0.000 2.046 19 F HA -0.266 4.262 4.527 0.001 0.000 0.297 19 F C 2.230 177.924 175.800 -0.176 0.000 1.123 19 F CA 1.495 59.423 58.000 -0.120 0.000 1.199 19 F CB -0.631 38.240 39.000 -0.215 0.000 0.972 19 F HN -0.035 nan 8.300 nan 0.000 0.474 20 Y N 0.429 120.809 120.300 0.133 0.000 2.207 20 Y HA -0.259 4.292 4.550 0.001 0.000 0.287 20 Y C 2.840 178.676 175.900 -0.107 0.000 1.156 20 Y CA 2.056 60.151 58.100 -0.009 0.000 1.182 20 Y CB -1.116 37.365 38.460 0.035 0.000 0.979 20 Y HN 0.254 nan 8.280 nan 0.000 0.521 21 T N -2.227 112.364 114.554 0.061 0.000 2.755 21 T HA -0.062 4.288 4.350 0.001 0.000 0.251 21 T C 1.717 176.397 174.700 -0.033 0.000 1.044 21 T CA 1.041 63.146 62.100 0.009 0.000 1.154 21 T CB -0.343 68.543 68.868 0.030 0.000 0.866 21 T HN 0.144 nan 8.240 nan 0.000 0.416 22 K N 0.755 121.130 120.400 -0.041 0.000 2.097 22 K HA 0.069 4.389 4.320 0.001 0.000 0.205 22 K C 2.331 178.862 176.600 -0.115 0.000 1.050 22 K CA 1.098 57.352 56.287 -0.055 0.000 0.938 22 K CB -0.234 32.248 32.500 -0.030 0.000 0.718 22 K HN 0.234 nan 8.250 nan 0.000 0.442 23 V N 0.903 120.672 119.914 -0.243 0.000 2.492 23 V HA -0.056 4.064 4.120 0.001 0.000 0.241 23 V C 1.847 177.737 176.094 -0.340 0.000 1.041 23 V CA 1.030 63.111 62.300 -0.364 0.000 1.057 23 V CB -0.165 31.245 31.823 -0.688 0.000 0.711 23 V HN 0.197 nan 8.190 nan 0.000 0.468 24 L N 0.603 121.602 121.223 -0.372 0.000 2.558 24 L HA 0.356 4.697 4.340 0.001 0.000 0.225 24 L C 1.739 178.658 176.870 0.080 0.000 1.128 24 L CA 0.891 55.638 54.840 -0.154 0.000 0.868 24 L CB -0.363 41.608 42.059 -0.147 0.000 1.006 24 L HN 0.568 nan 8.230 nan 0.000 0.454 25 G N 0.154 108.974 108.800 0.032 0.000 2.136 25 G HA2 -0.290 3.671 3.960 0.001 0.000 0.242 25 G HA3 -0.290 3.671 3.960 0.001 0.000 0.242 25 G C 0.312 175.301 174.900 0.148 0.000 0.989 25 G CA 0.161 45.338 45.100 0.127 0.000 0.682 25 G HN 0.216 nan 8.290 nan 0.000 0.522 26 M N -0.755 118.806 119.600 -0.065 0.000 2.114 26 M HA 0.540 5.021 4.480 0.001 0.000 0.280 26 M C 0.772 177.028 176.300 -0.073 0.000 1.209 26 M CA 0.196 55.337 55.300 -0.266 0.000 1.044 26 M CB 0.714 33.079 32.600 -0.392 0.000 1.404 26 M HN 0.072 nan 8.290 nan 0.000 0.499 27 K N 0.787 121.146 120.400 -0.068 0.000 2.318 27 K HA 0.476 4.796 4.320 0.001 0.000 0.249 27 K C -1.465 175.133 176.600 -0.004 0.000 0.942 27 K CA -0.910 55.371 56.287 -0.010 0.000 0.808 27 K CB 2.030 34.537 32.500 0.012 0.000 1.189 27 K HN 0.348 nan 8.250 nan 0.000 0.428 28 L N 4.275 125.509 121.223 0.018 0.000 2.385 28 L HA 0.136 4.477 4.340 0.001 0.000 0.281 28 L C 0.184 177.080 176.870 0.042 0.000 1.106 28 L CA 0.491 55.352 54.840 0.035 0.000 0.856 28 L CB -0.036 42.048 42.059 0.041 0.000 1.186 28 L HN 0.728 nan 8.230 nan 0.000 0.453 29 L N 4.956 126.214 121.223 0.058 0.000 2.162 29 L HA 0.209 4.549 4.340 0.001 0.000 0.205 29 L C 0.844 177.742 176.870 0.047 0.000 1.086 29 L CA 0.381 55.248 54.840 0.046 0.000 0.778 29 L CB -0.347 41.736 42.059 0.041 0.000 0.928 29 L HN 0.794 nan 8.230 nan 0.000 0.446 30 R N -0.873 119.692 120.500 0.109 0.000 2.825 30 R HA 0.414 4.755 4.340 0.001 0.000 0.274 30 R C -1.274 175.164 176.300 0.230 0.000 1.026 30 R CA -0.444 55.723 56.100 0.113 0.000 0.867 30 R CB 0.896 31.206 30.300 0.017 0.000 1.268 30 R HN -0.108 nan 8.270 nan 0.000 0.491 31 T N -1.077 113.584 114.554 0.178 0.000 2.896 31 T HA 0.820 5.171 4.350 0.001 0.000 0.297 31 T C -0.652 174.157 174.700 0.181 0.000 1.108 31 T CA -0.152 62.065 62.100 0.195 0.000 1.004 31 T CB 1.836 70.781 68.868 0.129 0.000 1.159 31 T HN 1.213 nan 8.240 nan 0.000 0.499 32 S N 0.166 115.985 115.700 0.199 0.000 2.588 32 S HA 0.779 5.250 4.470 0.001 0.000 0.269 32 S C -1.791 172.916 174.600 0.177 0.000 1.157 32 S CA -1.013 57.290 58.200 0.172 0.000 0.824 32 S CB 1.811 65.120 63.200 0.181 0.000 1.126 32 S HN 1.284 nan 8.310 nan 0.000 0.464 33 E N 0.683 120.965 120.200 0.136 0.000 2.292 33 E HA 0.591 4.941 4.350 0.001 0.000 0.272 33 E C -1.519 175.081 176.600 0.000 0.000 0.881 33 E CA -0.765 55.732 56.400 0.162 0.000 0.754 33 E CB 1.401 31.282 29.700 0.302 0.000 1.201 33 E HN 0.507 nan 8.360 nan 0.000 0.425 34 N N 3.710 122.240 118.700 -0.283 0.000 2.569 34 N HA 0.275 5.016 4.740 0.001 0.000 0.254 34 N C -2.090 173.101 175.510 -0.530 0.000 1.004 34 N CA -2.223 50.547 53.050 -0.466 0.000 0.904 34 N CB 1.622 39.554 38.487 -0.925 0.000 1.165 34 N HN 0.296 nan 8.380 nan 0.000 0.513 35 P HA -0.083 nan 4.420 nan 0.000 0.217 35 P C 1.035 178.185 177.300 -0.250 0.000 1.151 35 P CA 0.947 64.003 63.100 -0.074 0.000 0.828 35 P CB 0.623 32.399 31.700 0.126 0.000 0.788 36 E N -0.382 119.632 120.200 -0.311 0.000 2.058 36 E HA -0.205 4.146 4.350 0.001 0.000 0.194 36 E C 1.195 177.433 176.600 -0.604 0.000 0.997 36 E CA 1.232 57.343 56.400 -0.480 0.000 0.801 36 E CB -0.489 28.807 29.700 -0.673 0.000 0.746 36 E HN 0.274 nan 8.360 nan 0.000 0.450 37 Y N -0.007 120.140 120.300 -0.255 0.000 2.457 37 Y HA 0.260 4.810 4.550 -0.000 0.000 0.263 37 Y C -0.090 175.602 175.900 -0.347 0.000 1.164 37 Y CA 0.015 58.007 58.100 -0.181 0.000 1.274 37 Y CB 0.450 38.948 38.460 0.064 0.000 1.097 37 Y HN -0.135 nan 8.280 nan 0.000 0.523 38 K N 0.492 120.474 120.400 -0.698 0.000 3.372 38 K HA -0.241 4.079 4.320 0.001 0.000 0.272 38 K C -1.407 174.261 176.600 -1.553 0.000 1.037 38 K CA 0.615 56.076 56.287 -1.376 0.000 0.777 38 K CB -2.446 29.753 32.500 -0.502 0.000 1.347 38 K HN 0.602 nan 8.250 nan 0.000 0.460 39 Y N -3.610 115.791 120.300 -1.498 0.000 2.609 39 Y HA 0.721 5.272 4.550 0.000 0.000 0.336 39 Y C -0.708 175.088 175.900 -0.173 0.000 1.129 39 Y CA -1.256 56.369 58.100 -0.791 0.000 1.040 39 Y CB 1.510 39.761 38.460 -0.348 0.000 1.310 39 Y HN -0.060 nan 8.280 nan 0.000 0.460 40 S N 2.027 118.001 115.700 0.456 0.000 2.542 40 S HA 0.819 5.290 4.470 0.001 0.000 0.293 40 S C -1.180 173.640 174.600 0.367 0.000 1.089 40 S CA -0.860 57.626 58.200 0.475 0.000 0.961 40 S CB 1.452 65.001 63.200 0.582 0.000 1.062 40 S HN 0.640 nan 8.310 nan 0.000 0.483 41 L N 1.507 122.880 121.223 0.251 0.000 2.341 41 L HA 0.941 5.282 4.340 0.001 0.000 0.267 41 L C -0.454 176.423 176.870 0.012 0.000 1.009 41 L CA -0.979 53.894 54.840 0.055 0.000 0.819 41 L CB 1.885 43.944 42.059 0.001 0.000 1.323 41 L HN 0.741 nan 8.230 nan 0.000 0.425 42 A N 1.809 124.518 122.820 -0.185 0.000 2.381 42 A HA 0.796 5.117 4.320 0.001 0.000 0.299 42 A C -1.463 175.936 177.584 -0.308 0.000 1.049 42 A CA -0.304 51.673 52.037 -0.100 0.000 0.715 42 A CB 0.771 19.752 19.000 -0.033 0.000 1.222 42 A HN 0.446 nan 8.150 nan 0.000 0.428 43 F N 2.200 122.105 119.950 -0.075 0.000 2.411 43 F HA 0.540 5.067 4.527 0.000 0.000 0.352 43 F C 0.447 176.187 175.800 -0.100 0.000 1.123 43 F CA -0.615 57.315 58.000 -0.116 0.000 1.044 43 F CB 2.144 41.079 39.000 -0.107 0.000 1.135 43 F HN 0.476 nan 8.300 nan 0.000 0.461 44 V N 0.717 120.625 119.914 -0.009 0.000 2.680 44 V HA 1.093 5.214 4.120 0.001 0.000 0.309 44 V C -0.312 175.719 176.094 -0.105 0.000 1.052 44 V CA -0.542 61.721 62.300 -0.062 0.000 0.908 44 V CB 1.194 32.953 31.823 -0.107 0.000 1.001 44 V HN 0.962 nan 8.190 nan 0.000 0.431 45 G N 1.941 110.659 108.800 -0.137 0.000 2.550 45 G HA2 0.456 4.417 3.960 0.001 0.000 0.293 45 G HA3 0.456 4.417 3.960 0.001 0.000 0.293 45 G C -1.259 173.498 174.900 -0.237 0.000 1.402 45 G CA -0.530 44.457 45.100 -0.187 0.000 0.784 45 G HN 0.640 nan 8.290 nan 0.000 0.482 46 Y N 0.104 120.431 120.300 0.046 0.000 2.461 46 Y HA 0.461 5.011 4.550 0.001 0.000 0.277 46 Y C 1.540 177.456 175.900 0.028 0.000 1.182 46 Y CA 0.577 58.698 58.100 0.035 0.000 1.276 46 Y CB 0.989 39.468 38.460 0.031 0.000 1.087 46 Y HN 0.799 nan 8.280 nan 0.000 0.519 47 G N -0.428 108.452 108.800 0.133 0.000 2.576 47 G HA2 0.365 4.325 3.960 0.001 0.000 0.290 47 G HA3 0.365 4.325 3.960 0.001 0.000 0.290 47 G C -3.188 171.744 174.900 0.053 0.000 1.442 47 G CA -1.407 43.746 45.100 0.088 0.000 0.792 47 G HN -0.360 nan 8.290 nan 0.000 0.491 48 P HA 0.169 nan 4.420 nan 0.000 0.269 48 P C 0.624 177.932 177.300 0.015 0.000 1.215 48 P CA 0.045 63.155 63.100 0.016 0.000 0.780 48 P CB 1.141 32.846 31.700 0.008 0.000 0.898 49 E N 0.521 120.718 120.200 -0.006 0.000 2.160 49 E HA -0.179 4.171 4.350 0.001 0.000 0.195 49 E C 1.610 178.209 176.600 -0.002 0.000 0.991 49 E CA 1.967 58.363 56.400 -0.006 0.000 0.810 49 E CB -0.469 29.192 29.700 -0.065 0.000 0.742 49 E HN 0.655 nan 8.360 nan 0.000 0.466 50 T N -1.630 112.918 114.554 -0.010 0.000 3.007 50 T HA -0.079 4.271 4.350 0.001 0.000 0.270 50 T C 1.567 176.270 174.700 0.005 0.000 1.107 50 T CA 0.956 63.052 62.100 -0.006 0.000 1.118 50 T CB 0.038 68.900 68.868 -0.010 0.000 0.889 50 T HN 0.142 nan 8.240 nan 0.000 0.506 51 E N -0.018 120.190 120.200 0.013 0.000 2.330 51 E HA 0.165 4.515 4.350 0.001 0.000 0.200 51 E C 0.437 177.054 176.600 0.030 0.000 0.922 51 E CA 0.252 56.664 56.400 0.020 0.000 0.935 51 E CB 0.509 30.223 29.700 0.023 0.000 0.917 51 E HN 0.479 nan 8.360 nan 0.000 0.491 52 E N -0.210 120.014 120.200 0.040 0.000 2.450 52 E HA 0.558 4.909 4.350 0.001 0.000 0.272 52 E C -1.030 175.605 176.600 0.060 0.000 0.967 52 E CA -0.866 55.567 56.400 0.054 0.000 0.818 52 E CB 1.393 31.140 29.700 0.078 0.000 1.401 52 E HN 0.032 nan 8.360 nan 0.000 0.450 53 A N 0.627 123.489 122.820 0.069 0.000 2.327 53 A HA 0.600 4.920 4.320 0.001 0.000 0.283 53 A C 0.285 177.926 177.584 0.096 0.000 1.127 53 A CA -0.346 51.738 52.037 0.078 0.000 0.810 53 A CB 0.321 19.359 19.000 0.065 0.000 1.066 53 A HN 0.390 nan 8.150 nan 0.000 0.492 54 V N 0.249 120.237 119.914 0.124 0.000 3.139 54 V HA 0.767 4.887 4.120 0.001 0.000 0.310 54 V C -0.373 175.763 176.094 0.071 0.000 1.260 54 V CA -1.006 61.349 62.300 0.090 0.000 1.064 54 V CB 1.326 33.214 31.823 0.110 0.000 1.160 54 V HN 0.698 nan 8.190 nan 0.000 0.470 55 I N 0.998 121.543 120.570 -0.041 0.000 2.433 55 I HA 0.522 4.692 4.170 0.001 0.000 0.292 55 I C -0.426 175.520 176.117 -0.285 0.000 1.001 55 I CA -0.241 60.956 61.300 -0.171 0.000 1.119 55 I CB 1.811 39.607 38.000 -0.340 0.000 1.289 55 I HN 0.852 nan 8.210 nan 0.000 0.438 56 E N 7.474 127.432 120.200 -0.404 0.000 2.113 56 E HA 0.446 4.797 4.350 0.001 0.000 0.273 56 E C -1.474 174.783 176.600 -0.571 0.000 0.924 56 E CA -0.639 55.310 56.400 -0.751 0.000 0.764 56 E CB 1.128 30.231 29.700 -0.996 0.000 1.104 56 E HN 0.513 nan 8.360 nan 0.000 0.406 57 L N 4.131 125.038 121.223 -0.527 0.000 2.264 57 L HA 0.362 4.702 4.340 0.001 0.000 0.289 57 L C -0.104 176.616 176.870 -0.249 0.000 1.044 57 L CA -0.522 54.123 54.840 -0.326 0.000 0.807 57 L CB 1.589 43.521 42.059 -0.212 0.000 1.192 57 L HN 0.473 nan 8.230 nan 0.000 0.425 58 T N 2.060 116.504 114.554 -0.184 0.000 2.779 58 T HA 0.329 4.679 4.350 0.001 0.000 0.280 58 T C -1.079 173.670 174.700 0.081 0.000 0.987 58 T CA -0.309 61.726 62.100 -0.108 0.000 0.966 58 T CB 0.846 69.568 68.868 -0.243 0.000 0.933 58 T HN 0.291 nan 8.240 nan 0.000 0.442 59 Y N 4.156 124.505 120.300 0.081 0.000 2.328 59 Y HA 0.412 4.963 4.550 0.001 0.000 0.333 59 Y C -0.344 175.711 175.900 0.260 0.000 0.958 59 Y CA -1.219 56.997 58.100 0.193 0.000 1.167 59 Y CB 0.727 39.319 38.460 0.219 0.000 1.151 59 Y HN 0.482 nan 8.280 nan 0.000 0.470 60 N N 6.346 124.839 118.700 -0.344 0.000 2.419 60 N HA 0.036 4.777 4.740 0.001 0.000 0.264 60 N C -0.971 174.175 175.510 -0.606 0.000 1.031 60 N CA -0.302 52.560 53.050 -0.313 0.000 0.951 60 N CB 0.681 39.123 38.487 -0.075 0.000 1.101 60 N HN 0.575 nan 8.380 nan 0.000 0.488 61 W N 1.320 122.329 121.300 -0.484 0.000 2.476 61 W HA 0.069 4.730 4.660 0.002 0.000 0.338 61 W C 1.510 177.899 176.519 -0.216 0.000 1.328 61 W CA 0.015 57.161 57.345 -0.333 0.000 1.300 61 W CB -1.051 28.381 29.460 -0.047 0.000 1.252 61 W HN 0.833 nan 8.180 nan 0.000 0.568 62 G N 1.096 109.965 108.800 0.115 0.000 2.179 62 G HA2 -0.262 3.699 3.960 0.001 0.000 0.260 62 G HA3 -0.262 3.699 3.960 0.001 0.000 0.260 62 G C -0.271 174.646 174.900 0.028 0.000 0.977 62 G CA 0.045 45.209 45.100 0.107 0.000 0.641 62 G HN 0.465 nan 8.290 nan 0.000 0.533 63 V N 2.406 122.278 119.914 -0.069 0.000 2.333 63 V HA 0.462 4.582 4.120 0.001 0.000 0.274 63 V C 0.597 176.667 176.094 -0.041 0.000 1.028 63 V CA 0.148 62.369 62.300 -0.132 0.000 0.851 63 V CB 1.532 33.220 31.823 -0.225 0.000 1.000 63 V HN 0.435 nan 8.190 nan 0.000 0.456 64 D N 2.632 123.011 120.400 -0.035 0.000 2.395 64 D HA 0.187 4.828 4.640 0.001 0.000 0.213 64 D C 0.229 176.505 176.300 -0.039 0.000 1.110 64 D CA -0.262 53.773 54.000 0.059 0.000 0.835 64 D CB 0.805 41.656 40.800 0.084 0.000 0.965 64 D HN 0.413 nan 8.370 nan 0.000 0.505 65 K N -0.516 119.732 120.400 -0.253 0.000 2.542 65 K HA 0.494 4.814 4.320 0.001 0.000 0.259 65 K C -2.160 174.140 176.600 -0.500 0.000 0.932 65 K CA -0.559 55.596 56.287 -0.220 0.000 0.820 65 K CB 1.628 34.058 32.500 -0.117 0.000 1.345 65 K HN -0.131 nan 8.250 nan 0.000 0.432 66 Y N 0.258 120.540 120.300 -0.029 0.000 2.669 66 Y HA 0.408 4.958 4.550 0.001 0.000 0.335 66 Y C -0.437 175.431 175.900 -0.054 0.000 1.116 66 Y CA -0.854 57.223 58.100 -0.038 0.000 1.081 66 Y CB 2.128 40.564 38.460 -0.040 0.000 1.297 66 Y HN 0.427 nan 8.280 nan 0.000 0.484 67 E N 1.586 121.872 120.200 0.144 0.000 2.081 67 E HA 0.144 4.494 4.350 0.001 0.000 0.276 67 E C 0.128 176.753 176.600 0.043 0.000 0.950 67 E CA -0.324 56.112 56.400 0.060 0.000 0.776 67 E CB 1.574 31.301 29.700 0.045 0.000 1.094 67 E HN 0.480 nan 8.360 nan 0.000 0.402 68 L N 3.868 125.089 121.223 -0.002 0.000 2.079 68 L HA -0.069 4.272 4.340 0.001 0.000 0.210 68 L C 0.935 177.835 176.870 0.051 0.000 1.081 68 L CA 2.493 57.322 54.840 -0.018 0.000 0.752 68 L CB -0.870 41.158 42.059 -0.052 0.000 0.896 68 L HN 0.827 nan 8.230 nan 0.000 0.433 69 G N -1.837 106.989 108.800 0.043 0.000 2.750 69 G HA2 -0.312 3.649 3.960 0.001 0.000 0.228 69 G HA3 -0.312 3.649 3.960 0.001 0.000 0.228 69 G C 0.454 175.391 174.900 0.063 0.000 1.367 69 G CA 0.444 45.575 45.100 0.053 0.000 0.871 69 G HN 0.736 nan 8.290 nan 0.000 0.560 70 T N -3.304 111.283 114.554 0.055 0.000 3.040 70 T HA 0.659 5.010 4.350 0.001 0.000 0.266 70 T C 2.074 176.803 174.700 0.047 0.000 1.005 70 T CA 1.293 63.419 62.100 0.045 0.000 0.906 70 T CB 0.620 69.502 68.868 0.023 0.000 1.082 70 T HN 1.901 nan 8.240 nan 0.000 0.531 71 A N 1.152 124.014 122.820 0.070 0.000 1.843 71 A HA 0.260 4.581 4.320 0.001 0.000 0.213 71 A C 0.823 178.457 177.584 0.082 0.000 1.202 71 A CA 0.189 52.266 52.037 0.065 0.000 0.607 71 A CB -0.981 18.062 19.000 0.072 0.000 0.847 71 A HN 0.613 nan 8.150 nan 0.000 0.445 72 Y N 1.254 121.570 120.300 0.028 0.000 2.717 72 Y HA 0.316 4.866 4.550 0.001 0.000 0.330 72 Y C 1.292 177.222 175.900 0.049 0.000 1.217 72 Y CA -0.049 58.075 58.100 0.040 0.000 1.506 72 Y CB 0.535 39.047 38.460 0.086 0.000 1.268 72 Y HN 0.135 nan 8.280 nan 0.000 0.561 73 G N 4.443 112.755 108.800 -0.814 0.000 2.695 73 G HA2 0.163 4.124 3.960 0.001 0.000 0.219 73 G HA3 0.163 4.124 3.960 0.001 0.000 0.219 73 G C -0.196 174.302 174.900 -0.670 0.000 1.295 73 G CA 0.812 45.550 45.100 -0.604 0.000 0.882 73 G HN 0.904 nan 8.290 nan 0.000 0.570 74 H N -2.130 116.501 119.070 -0.732 0.000 2.838 74 H HA 0.403 4.960 4.556 0.001 0.000 0.269 74 H C -1.951 173.359 175.328 -0.031 0.000 1.463 74 H CA -0.936 54.962 56.048 -0.250 0.000 1.141 74 H CB 0.477 30.283 29.762 0.073 0.000 1.821 74 H HN 0.217 nan 8.280 nan 0.000 0.544 75 I N 0.947 121.757 120.570 0.399 0.000 2.509 75 I HA 0.588 4.758 4.170 0.001 0.000 0.293 75 I C -0.278 176.048 176.117 0.347 0.000 1.020 75 I CA -0.798 60.693 61.300 0.318 0.000 1.088 75 I CB 1.829 39.985 38.000 0.261 0.000 1.267 75 I HN 0.755 nan 8.210 nan 0.000 0.430 76 A N 7.503 130.484 122.820 0.269 0.000 2.330 76 A HA 0.902 5.223 4.320 0.001 0.000 0.327 76 A C -1.009 176.641 177.584 0.111 0.000 1.155 76 A CA -0.451 51.672 52.037 0.143 0.000 0.803 76 A CB 0.918 19.989 19.000 0.118 0.000 1.208 76 A HN 0.642 nan 8.150 nan 0.000 0.477 77 L N 1.542 122.806 121.223 0.070 0.000 2.354 77 L HA 0.603 4.943 4.340 0.001 0.000 0.264 77 L C 0.492 177.358 176.870 -0.007 0.000 1.008 77 L CA -0.832 54.056 54.840 0.080 0.000 0.819 77 L CB 2.380 44.538 42.059 0.166 0.000 1.339 77 L HN 0.795 nan 8.230 nan 0.000 0.420 78 S N 0.902 116.572 115.700 -0.050 0.000 2.586 78 S HA 0.775 5.246 4.470 0.001 0.000 0.274 78 S C -0.344 174.186 174.600 -0.117 0.000 1.281 78 S CA -0.628 57.520 58.200 -0.086 0.000 1.035 78 S CB 1.756 64.898 63.200 -0.096 0.000 0.962 78 S HN 0.581 nan 8.310 nan 0.000 0.512 79 V N -1.084 118.773 119.914 -0.095 0.000 3.049 79 V HA 0.539 4.660 4.120 0.001 0.000 0.309 79 V C -0.224 175.824 176.094 -0.077 0.000 1.148 79 V CA -0.887 61.358 62.300 -0.091 0.000 0.990 79 V CB 1.834 33.617 31.823 -0.066 0.000 1.039 79 V HN 0.777 nan 8.190 nan 0.000 0.430 80 D N 1.177 121.534 120.400 -0.071 0.000 2.162 80 D HA 0.007 4.648 4.640 0.001 0.000 0.203 80 D C 0.346 176.620 176.300 -0.043 0.000 0.967 80 D CA 1.598 55.565 54.000 -0.055 0.000 0.840 80 D CB 0.270 41.040 40.800 -0.050 0.000 0.972 80 D HN 0.665 nan 8.370 nan 0.000 0.482 81 N N -0.268 118.407 118.700 -0.041 0.000 2.581 81 N HA 0.244 4.984 4.740 0.001 0.000 0.279 81 N C 0.199 175.689 175.510 -0.033 0.000 1.124 81 N CA -0.167 52.863 53.050 -0.033 0.000 0.833 81 N CB 1.719 40.190 38.487 -0.026 0.000 1.338 81 N HN -0.164 nan 8.380 nan 0.000 0.533 82 A N 3.259 126.058 122.820 -0.035 0.000 1.877 82 A HA -0.059 4.262 4.320 0.001 0.000 0.216 82 A C 2.084 179.654 177.584 -0.023 0.000 1.186 82 A CA 2.066 54.082 52.037 -0.036 0.000 0.620 82 A CB -0.630 18.344 19.000 -0.044 0.000 0.822 82 A HN 0.698 nan 8.150 nan 0.000 0.443 83 A N -0.290 122.520 122.820 -0.017 0.000 1.883 83 A HA -0.235 4.085 4.320 0.001 0.000 0.217 83 A C 2.071 179.650 177.584 -0.009 0.000 1.186 83 A CA 1.990 54.022 52.037 -0.009 0.000 0.624 83 A CB -0.626 18.370 19.000 -0.007 0.000 0.822 83 A HN 0.707 nan 8.150 nan 0.000 0.444 84 E N -0.190 120.002 120.200 -0.013 0.000 2.051 84 E HA -0.123 4.227 4.350 0.001 0.000 0.192 84 E C 2.156 178.745 176.600 -0.017 0.000 0.991 84 E CA 1.117 57.508 56.400 -0.014 0.000 0.799 84 E CB -0.305 29.385 29.700 -0.017 0.000 0.748 84 E HN 0.515 nan 8.360 nan 0.000 0.449 85 A N 0.719 123.525 122.820 -0.023 0.000 1.883 85 A HA -0.229 4.091 4.320 0.001 0.000 0.217 85 A C 2.536 180.112 177.584 -0.014 0.000 1.186 85 A CA 1.553 53.573 52.037 -0.029 0.000 0.624 85 A CB -1.133 17.847 19.000 -0.033 0.000 0.822 85 A HN 0.558 nan 8.150 nan 0.000 0.444 86 C N -0.657 118.642 119.300 -0.003 0.000 2.398 86 C HA -0.109 4.351 4.460 0.001 0.000 0.276 86 C C 2.778 177.781 174.990 0.021 0.000 1.222 86 C CA 1.302 60.330 59.018 0.016 0.000 1.746 86 C CB -1.105 26.644 27.740 0.015 0.000 2.039 86 C HN 0.607 nan 8.230 nan 0.000 0.470 87 E N 0.720 120.926 120.200 0.010 0.000 2.051 87 E HA -0.198 4.153 4.350 0.001 0.000 0.192 87 E C 2.086 178.692 176.600 0.011 0.000 0.991 87 E CA 1.065 57.472 56.400 0.011 0.000 0.799 87 E CB -0.539 29.164 29.700 0.004 0.000 0.748 87 E HN 0.653 nan 8.360 nan 0.000 0.449 88 K N 0.574 120.971 120.400 -0.003 0.000 2.026 88 K HA -0.108 4.212 4.320 0.001 0.000 0.208 88 K C 2.299 178.897 176.600 -0.003 0.000 1.048 88 K CA 1.042 57.320 56.287 -0.016 0.000 0.929 88 K CB -0.165 32.309 32.500 -0.043 0.000 0.713 88 K HN 0.017 nan 8.250 nan 0.000 0.439 89 I N 1.634 122.210 120.570 0.010 0.000 2.179 89 I HA -0.311 3.859 4.170 0.001 0.000 0.242 89 I C 2.465 178.666 176.117 0.140 0.000 1.088 89 I CA 1.442 62.798 61.300 0.093 0.000 1.357 89 I CB -0.352 37.725 38.000 0.127 0.000 1.051 89 I HN 0.243 nan 8.210 nan 0.000 0.409 90 R N 1.252 121.804 120.500 0.087 0.000 2.152 90 R HA -0.178 4.163 4.340 0.001 0.000 0.232 90 R C 1.418 177.754 176.300 0.061 0.000 1.117 90 R CA 1.327 57.470 56.100 0.071 0.000 0.981 90 R CB -0.540 29.790 30.300 0.050 0.000 0.870 90 R HN 0.480 nan 8.270 nan 0.000 0.451 91 Q N 0.303 120.135 119.800 0.053 0.000 2.247 91 Q HA 0.147 4.488 4.340 0.001 0.000 0.204 91 Q C -0.366 175.665 176.000 0.051 0.000 0.872 91 Q CA 0.110 55.938 55.803 0.042 0.000 0.951 91 Q CB 0.654 29.408 28.738 0.026 0.000 1.099 91 Q HN 0.451 nan 8.270 nan 0.000 0.501 92 N N -0.651 118.100 118.700 0.085 0.000 2.588 92 N HA 0.222 4.963 4.740 0.001 0.000 0.298 92 N C -0.029 175.595 175.510 0.190 0.000 1.718 92 N CA 0.158 53.270 53.050 0.104 0.000 0.888 92 N CB 1.686 40.209 38.487 0.060 0.000 1.389 92 N HN 0.209 nan 8.380 nan 0.000 0.491 93 G N -1.020 107.859 108.800 0.132 0.000 2.175 93 G HA2 -0.205 3.756 3.960 0.001 0.000 0.244 93 G HA3 -0.205 3.756 3.960 0.001 0.000 0.244 93 G C 0.476 175.378 174.900 0.003 0.000 0.982 93 G CA -0.169 44.982 45.100 0.086 0.000 0.641 93 G HN 0.590 nan 8.290 nan 0.000 0.527 94 G N -0.522 108.344 108.800 0.111 0.000 2.671 94 G HA2 0.624 4.584 3.960 0.001 0.000 0.275 94 G HA3 0.624 4.584 3.960 0.001 0.000 0.275 94 G C -0.618 174.305 174.900 0.038 0.000 1.368 94 G CA 0.003 45.118 45.100 0.025 0.000 1.044 94 G HN 0.948 nan 8.290 nan 0.000 0.543 95 N N -1.770 116.957 118.700 0.046 0.000 2.406 95 N HA 0.350 5.091 4.740 0.001 0.000 0.283 95 N C -1.443 174.109 175.510 0.070 0.000 1.074 95 N CA -0.482 52.596 53.050 0.046 0.000 0.916 95 N CB 2.217 40.715 38.487 0.020 0.000 1.639 95 N HN 0.278 nan 8.380 nan 0.000 0.485 96 V N 3.014 122.968 119.914 0.066 0.000 2.364 96 V HA 0.269 4.390 4.120 0.001 0.000 0.272 96 V C 1.396 177.532 176.094 0.070 0.000 1.036 96 V CA 0.052 62.397 62.300 0.074 0.000 0.880 96 V CB 0.679 32.539 31.823 0.061 0.000 0.991 96 V HN 0.962 nan 8.190 nan 0.000 0.460 97 T N 2.105 116.716 114.554 0.094 0.000 3.039 97 T HA 0.121 4.472 4.350 0.001 0.000 0.250 97 T C 0.848 175.597 174.700 0.083 0.000 1.052 97 T CA -0.045 62.101 62.100 0.077 0.000 1.125 97 T CB 0.174 69.083 68.868 0.069 0.000 0.908 97 T HN 0.434 nan 8.240 nan 0.000 0.473 98 R N 1.924 122.507 120.500 0.139 0.000 2.468 98 R HA 0.355 4.695 4.340 0.001 0.000 0.302 98 R C -0.915 175.453 176.300 0.114 0.000 1.041 98 R CA -0.471 55.717 56.100 0.147 0.000 0.899 98 R CB 0.633 31.099 30.300 0.278 0.000 1.167 98 R HN 0.045 nan 8.270 nan 0.000 0.483 99 E N 2.594 122.837 120.200 0.071 0.000 2.436 99 E HA 0.113 4.464 4.350 0.001 0.000 0.262 99 E C -0.113 176.510 176.600 0.040 0.000 1.063 99 E CA 0.419 56.847 56.400 0.048 0.000 0.944 99 E CB 0.515 30.236 29.700 0.034 0.000 0.950 99 E HN 0.738 nan 8.360 nan 0.000 0.444 100 A N 1.531 124.364 122.820 0.021 0.000 2.546 100 A HA 0.456 4.777 4.320 0.001 0.000 0.243 100 A C 0.619 178.208 177.584 0.009 0.000 1.063 100 A CA 0.884 52.924 52.037 0.005 0.000 0.757 100 A CB 0.050 19.046 19.000 -0.006 0.000 0.991 100 A HN 0.581 nan 8.150 nan 0.000 0.503 101 G N 2.307 111.111 108.800 0.007 0.000 2.387 101 G HA2 0.540 4.501 3.960 0.001 0.000 0.294 101 G HA3 0.540 4.501 3.960 0.001 0.000 0.294 101 G C -3.523 171.383 174.900 0.009 0.000 1.509 101 G CA -0.718 44.388 45.100 0.010 0.000 0.806 101 G HN 0.538 nan 8.290 nan 0.000 0.546 102 P HA 0.331 nan 4.420 nan 0.000 0.269 102 P C 0.333 177.644 177.300 0.018 0.000 1.215 102 P CA -0.254 62.851 63.100 0.008 0.000 0.780 102 P CB 1.380 33.084 31.700 0.007 0.000 0.898 103 V N 3.035 122.960 119.914 0.020 0.000 2.583 103 V HA 0.112 4.232 4.120 0.001 0.000 0.287 103 V C 0.470 176.580 176.094 0.026 0.000 1.051 103 V CA -0.576 61.743 62.300 0.032 0.000 1.010 103 V CB -0.177 31.667 31.823 0.035 0.000 0.988 103 V HN 0.406 nan 8.190 nan 0.000 0.478 104 K N 5.150 125.568 120.400 0.029 0.000 2.530 104 K HA 0.214 4.535 4.320 0.001 0.000 0.280 104 K C 1.187 177.798 176.600 0.018 0.000 1.004 104 K CA 0.963 57.263 56.287 0.021 0.000 1.071 104 K CB 0.061 32.573 32.500 0.020 0.000 0.876 104 K HN 1.330 nan 8.250 nan 0.000 0.487 105 G N 1.525 110.333 108.800 0.014 0.000 2.162 105 G HA2 -0.248 3.712 3.960 0.001 0.000 0.260 105 G HA3 -0.248 3.712 3.960 0.001 0.000 0.260 105 G C 0.327 175.234 174.900 0.011 0.000 0.976 105 G CA 0.103 45.210 45.100 0.012 0.000 0.655 105 G HN 0.938 nan 8.290 nan 0.000 0.533 106 G N -2.410 106.397 108.800 0.012 0.000 2.949 106 G HA2 0.765 4.726 3.960 0.001 0.000 0.285 106 G HA3 0.765 4.726 3.960 0.001 0.000 0.285 106 G C 0.553 175.457 174.900 0.007 0.000 1.395 106 G CA 0.819 45.925 45.100 0.010 0.000 0.901 106 G HN 1.036 nan 8.290 nan 0.000 0.519 107 T N -3.287 111.269 114.554 0.004 0.000 2.975 107 T HA 0.199 4.550 4.350 0.001 0.000 0.257 107 T C 0.789 175.487 174.700 -0.003 0.000 1.003 107 T CA 0.297 62.397 62.100 0.001 0.000 0.932 107 T CB 0.141 69.009 68.868 -0.001 0.000 1.087 107 T HN 0.417 nan 8.240 nan 0.000 0.512 108 T N 3.445 117.997 114.554 -0.003 0.000 2.867 108 T HA 0.361 4.711 4.350 0.001 0.000 0.297 108 T C 0.134 174.826 174.700 -0.012 0.000 0.989 108 T CA -0.205 61.889 62.100 -0.009 0.000 1.159 108 T CB 0.804 69.666 68.868 -0.009 0.000 0.928 108 T HN 0.122 nan 8.240 nan 0.000 0.538 109 V N 6.363 126.265 119.914 -0.020 0.000 2.488 109 V HA 0.468 4.589 4.120 0.001 0.000 0.277 109 V C 0.466 176.533 176.094 -0.045 0.000 1.046 109 V CA -0.300 61.985 62.300 -0.025 0.000 0.986 109 V CB -0.029 31.779 31.823 -0.024 0.000 0.989 109 V HN 0.792 nan 8.190 nan 0.000 0.475 110 I N 2.346 122.887 120.570 -0.049 0.000 3.174 110 I HA 1.073 5.243 4.170 0.001 0.000 0.313 110 I C -0.525 175.533 176.117 -0.099 0.000 1.155 110 I CA -0.976 60.261 61.300 -0.105 0.000 0.977 110 I CB 2.479 40.401 38.000 -0.131 0.000 1.248 110 I HN 0.634 nan 8.210 nan 0.000 0.453 111 A N 1.883 124.580 122.820 -0.206 0.000 2.610 111 A HA 0.839 5.160 4.320 0.001 0.000 0.291 111 A C -2.039 175.345 177.584 -0.333 0.000 1.086 111 A CA -0.440 51.519 52.037 -0.131 0.000 0.677 111 A CB 1.389 20.355 19.000 -0.057 0.000 1.278 111 A HN 0.641 nan 8.150 nan 0.000 0.414 112 F N 0.298 120.235 119.950 -0.022 0.000 2.529 112 F HA 0.626 5.153 4.527 0.001 0.000 0.320 112 F C 0.342 176.147 175.800 0.010 0.000 1.118 112 F CA -0.298 57.685 58.000 -0.028 0.000 0.915 112 F CB 2.559 41.531 39.000 -0.047 0.000 1.161 112 F HN 0.716 nan 8.300 nan 0.000 0.445 113 V N -0.502 119.529 119.914 0.195 0.000 3.156 113 V HA 0.748 4.868 4.120 0.001 0.000 0.310 113 V C -1.179 175.016 176.094 0.167 0.000 1.234 113 V CA -0.866 61.530 62.300 0.159 0.000 1.065 113 V CB 2.219 34.129 31.823 0.146 0.000 1.088 113 V HN 0.719 nan 8.190 nan 0.000 0.451 114 E N 1.014 121.282 120.200 0.114 0.000 2.266 114 E HA 0.463 4.814 4.350 0.001 0.000 0.268 114 E C -1.484 175.073 176.600 -0.072 0.000 0.879 114 E CA -0.721 55.723 56.400 0.073 0.000 0.762 114 E CB 2.105 31.831 29.700 0.043 0.000 1.199 114 E HN 0.996 nan 8.360 nan 0.000 0.422 115 D N 1.755 122.070 120.400 -0.143 0.000 2.447 115 D HA 0.112 4.753 4.640 0.001 0.000 0.265 115 D C -1.774 174.233 176.300 -0.488 0.000 1.250 115 D CA -1.679 51.933 54.000 -0.647 0.000 1.046 115 D CB -0.020 40.519 40.800 -0.436 0.000 1.095 115 D HN 0.053 nan 8.370 nan 0.000 0.555 116 P HA -0.040 nan 4.420 nan 0.000 0.222 116 P C 0.271 177.507 177.300 -0.108 0.000 1.147 116 P CA 1.090 64.030 63.100 -0.266 0.000 0.790 116 P CB 0.137 31.723 31.700 -0.191 0.000 0.780 117 D N -1.901 118.470 120.400 -0.049 0.000 2.349 117 D HA 0.135 4.776 4.640 0.001 0.000 0.214 117 D C 1.376 177.586 176.300 -0.150 0.000 1.063 117 D CA 0.682 54.655 54.000 -0.044 0.000 0.847 117 D CB 0.269 41.093 40.800 0.041 0.000 0.933 117 D HN 0.149 nan 8.370 nan 0.000 0.513 118 G N 1.018 109.760 108.800 -0.096 0.000 2.175 118 G HA2 -0.287 3.673 3.960 0.001 0.000 0.244 118 G HA3 -0.287 3.673 3.960 0.001 0.000 0.244 118 G C 0.096 174.986 174.900 -0.016 0.000 0.982 118 G CA -0.381 44.673 45.100 -0.078 0.000 0.641 118 G HN 0.342 nan 8.290 nan 0.000 0.527 119 Y N 1.782 122.133 120.300 0.085 0.000 2.511 119 Y HA 0.353 4.904 4.550 0.001 0.000 0.332 119 Y C 1.280 177.305 175.900 0.208 0.000 1.177 119 Y CA -0.033 58.179 58.100 0.187 0.000 1.422 119 Y CB 0.628 39.211 38.460 0.206 0.000 1.271 119 Y HN -0.099 nan 8.280 nan 0.000 0.550 120 K N 4.970 125.635 120.400 0.442 0.000 2.249 120 K HA 0.414 4.734 4.320 0.001 0.000 0.280 120 K C -0.652 176.180 176.600 0.388 0.000 1.033 120 K CA -0.111 56.387 56.287 0.351 0.000 0.946 120 K CB 1.129 33.811 32.500 0.304 0.000 1.005 120 K HN 0.617 nan 8.250 nan 0.000 0.469 121 I N 1.425 122.176 120.570 0.301 0.000 2.533 121 I HA 0.184 4.355 4.170 0.001 0.000 0.290 121 I C -0.046 176.077 176.117 0.011 0.000 1.056 121 I CA -0.709 60.724 61.300 0.223 0.000 1.057 121 I CB 2.264 40.412 38.000 0.246 0.000 1.240 121 I HN 0.499 nan 8.210 nan 0.000 0.423 122 E N 6.903 126.992 120.200 -0.186 0.000 2.151 122 E HA 0.530 4.880 4.350 0.001 0.000 0.275 122 E C -1.528 174.877 176.600 -0.324 0.000 0.936 122 E CA -0.655 55.372 56.400 -0.622 0.000 0.777 122 E CB 1.398 30.499 29.700 -0.998 0.000 1.108 122 E HN 0.494 nan 8.360 nan 0.000 0.401 123 L N 6.142 127.163 121.223 -0.337 0.000 2.272 123 L HA 0.490 4.831 4.340 0.001 0.000 0.289 123 L C -0.262 176.492 176.870 -0.193 0.000 1.032 123 L CA -0.678 54.054 54.840 -0.179 0.000 0.810 123 L CB 1.079 43.069 42.059 -0.114 0.000 1.205 123 L HN 0.508 nan 8.230 nan 0.000 0.422 124 I N 2.820 123.313 120.570 -0.129 0.000 2.382 124 I HA 0.236 4.406 4.170 0.001 0.000 0.285 124 I C 0.190 176.263 176.117 -0.075 0.000 1.007 124 I CA -0.457 60.781 61.300 -0.104 0.000 1.142 124 I CB 1.926 39.877 38.000 -0.082 0.000 1.289 124 I HN 0.658 nan 8.210 nan 0.000 0.453 125 E N 6.077 126.238 120.200 -0.066 0.000 2.376 125 E HA 0.046 4.397 4.350 0.001 0.000 0.266 125 E C 0.133 176.706 176.600 -0.045 0.000 1.009 125 E CA -0.439 55.929 56.400 -0.053 0.000 0.902 125 E CB 0.846 30.520 29.700 -0.044 0.000 0.972 125 E HN 0.389 nan 8.360 nan 0.000 0.439 135 N N 0.000 118.697 118.700 -0.005 0.000 1.763 135 N HA 0.000 4.741 4.740 0.001 0.000 0.220 135 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 135 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 135 N HN 0.000 nan 8.380 nan 0.000 0.667