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 1jfv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKKTIYFIS TGNSARSQXA EGWGKEILGE GWNVYSAGIE THGVNPKAIE DATA SEQUENCE AXKEVDIDIS NHTSDLIDND ILKQSDLVVT LcSDADNNcP ILPPNVKKEH DATA SEQUENCE WGFDDPAGKE WSEFQRVRDE IKLAIEKFKL R 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 0.000 176.262 176.300 -0.063 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.053 0.000 0.988 1 M CB 0.000 32.560 32.600 -0.066 0.000 1.302 2 D N 1.240 121.596 120.400 -0.072 0.000 2.312 2 D HA 0.366 5.005 4.640 -0.002 0.000 0.248 2 D C -0.723 175.502 176.300 -0.125 0.000 1.086 2 D CA -0.426 53.527 54.000 -0.077 0.000 0.948 2 D CB 0.753 41.518 40.800 -0.058 0.000 1.162 2 D HN 0.347 nan 8.370 nan 0.000 0.446 3 K N 0.413 120.739 120.400 -0.123 0.000 2.469 3 K HA 0.063 4.382 4.320 -0.002 0.000 0.274 3 K C 0.442 176.883 176.600 -0.265 0.000 0.983 3 K CA 0.176 56.349 56.287 -0.190 0.000 0.974 3 K CB 0.660 33.091 32.500 -0.116 0.000 0.913 3 K HN 0.279 nan 8.250 nan 0.000 0.493 4 K N 0.969 121.070 120.400 -0.500 0.000 2.090 4 K HA 0.244 4.563 4.320 -0.002 0.000 0.249 4 K C -0.404 176.007 176.600 -0.314 0.000 0.995 4 K CA -0.474 55.453 56.287 -0.600 0.000 0.914 4 K CB 1.456 33.171 32.500 -1.308 0.000 1.057 4 K HN 0.425 nan 8.250 nan 0.000 0.462 5 T N 1.646 116.160 114.554 -0.066 0.000 2.792 5 T HA 0.419 4.768 4.350 -0.002 0.000 0.280 5 T C -0.680 174.185 174.700 0.276 0.000 0.990 5 T CA -0.595 61.567 62.100 0.103 0.000 0.960 5 T CB 0.673 69.558 68.868 0.029 0.000 0.939 5 T HN 0.425 nan 8.240 nan 0.000 0.439 6 I N 3.525 124.213 120.570 0.198 0.000 2.406 6 I HA 0.514 4.683 4.170 -0.002 0.000 0.290 6 I C -1.506 174.510 176.117 -0.169 0.000 0.999 6 I CA -1.152 60.081 61.300 -0.111 0.000 1.124 6 I CB 1.322 39.040 38.000 -0.471 0.000 1.289 6 I HN 0.714 nan 8.210 nan 0.000 0.441 7 Y N 7.290 127.361 120.300 -0.382 0.000 2.328 7 Y HA 0.449 4.998 4.550 -0.001 0.000 0.336 7 Y C -1.284 174.386 175.900 -0.384 0.000 0.960 7 Y CA -1.056 56.910 58.100 -0.222 0.000 1.134 7 Y CB 1.309 39.729 38.460 -0.068 0.000 1.166 7 Y HN 0.465 nan 8.280 nan 0.000 0.464 8 F N 8.078 127.989 119.950 -0.065 0.000 2.303 8 F HA 0.338 4.864 4.527 -0.002 0.000 0.368 8 F C 0.166 175.800 175.800 -0.277 0.000 1.105 8 F CA -0.769 57.109 58.000 -0.204 0.000 1.153 8 F CB 0.472 39.395 39.000 -0.130 0.000 1.362 8 F HN 0.333 nan 8.300 nan 0.000 0.511 9 I N -0.397 120.056 120.570 -0.194 0.000 2.676 9 I HA 0.858 5.027 4.170 -0.002 0.000 0.309 9 I C -0.105 175.955 176.117 -0.094 0.000 0.990 9 I CA -0.332 60.824 61.300 -0.240 0.000 1.168 9 I CB 2.039 39.805 38.000 -0.390 0.000 1.343 9 I HN 0.447 nan 8.210 nan 0.000 0.482 10 S N 1.063 116.717 115.700 -0.077 0.000 2.724 10 S HA 0.322 4.791 4.470 -0.002 0.000 0.278 10 S C 0.767 175.342 174.600 -0.043 0.000 1.190 10 S CA 0.131 58.312 58.200 -0.032 0.000 0.860 10 S CB 0.944 64.139 63.200 -0.009 0.000 1.206 10 S HN 0.917 nan 8.310 nan 0.000 0.507 11 T N -0.549 113.985 114.554 -0.033 0.000 2.821 11 T HA 0.322 4.671 4.350 -0.002 0.000 0.267 11 T C 0.978 175.626 174.700 -0.087 0.000 1.046 11 T CA 1.219 63.288 62.100 -0.051 0.000 1.139 11 T CB -0.732 68.111 68.868 -0.043 0.000 0.871 11 T HN 1.015 nan 8.240 nan 0.000 0.454 12 G N -0.298 108.451 108.800 -0.084 0.000 3.022 12 G HA2 0.534 4.493 3.960 -0.002 0.000 0.284 12 G HA3 0.534 4.493 3.960 -0.002 0.000 0.284 12 G C -1.298 173.573 174.900 -0.048 0.000 1.375 12 G CA -0.963 44.072 45.100 -0.109 0.000 0.902 12 G HN 0.298 nan 8.290 nan 0.000 0.538 13 N N -0.246 118.442 118.700 -0.021 0.000 2.723 13 N HA 0.324 5.063 4.740 -0.002 0.000 0.290 13 N C -0.029 175.509 175.510 0.047 0.000 1.882 13 N CA -0.319 52.743 53.050 0.019 0.000 0.851 13 N CB 0.723 39.229 38.487 0.031 0.000 1.234 13 N HN 0.259 nan 8.380 nan 0.000 0.491 14 S N -0.620 115.108 115.700 0.047 0.000 3.056 14 S HA 0.279 4.748 4.470 -0.002 0.000 0.255 14 S C 1.183 175.834 174.600 0.086 0.000 1.079 14 S CA 0.300 58.546 58.200 0.076 0.000 0.810 14 S CB 0.663 63.924 63.200 0.101 0.000 0.810 14 S HN 0.471 nan 8.310 nan 0.000 0.477 15 A N 1.682 124.549 122.820 0.078 0.000 2.018 15 A HA 0.398 4.717 4.320 -0.002 0.000 0.201 15 A C 1.721 179.315 177.584 0.016 0.000 1.892 15 A CA 0.050 52.146 52.037 0.099 0.000 0.962 15 A CB -0.298 18.803 19.000 0.168 0.000 1.195 15 A HN 0.205 nan 8.150 nan 0.000 0.615 16 R N 1.082 121.566 120.500 -0.028 0.000 2.075 16 R HA -0.090 4.249 4.340 -0.002 0.000 0.232 16 R C 2.452 178.688 176.300 -0.106 0.000 1.126 16 R CA 1.882 57.934 56.100 -0.081 0.000 0.963 16 R CB -0.346 29.930 30.300 -0.039 0.000 0.858 16 R HN 0.640 nan 8.270 nan 0.000 0.435 17 S N 0.402 116.071 115.700 -0.052 0.000 2.428 17 S HA -0.049 4.421 4.470 -0.002 0.000 0.230 17 S C 1.040 175.617 174.600 -0.039 0.000 1.014 17 S CA 0.408 58.579 58.200 -0.048 0.000 0.957 17 S CB -0.005 63.201 63.200 0.010 0.000 0.784 17 S HN 0.116 nan 8.310 nan 0.000 0.499 21 E N 0.557 120.643 120.200 -0.190 0.000 2.072 21 E HA -0.081 4.268 4.350 -0.002 0.000 0.191 21 E C 1.972 178.640 176.600 0.113 0.000 0.985 21 E CA 1.287 57.710 56.400 0.037 0.000 0.801 21 E CB -0.251 29.460 29.700 0.018 0.000 0.750 21 E HN 0.538 nan 8.360 nan 0.000 0.452 22 G N 0.242 109.124 108.800 0.137 0.000 2.421 22 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.216 22 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.216 22 G C 1.120 175.965 174.900 -0.091 0.000 1.171 22 G CA 0.699 45.797 45.100 -0.004 0.000 0.775 22 G HN 0.371 nan 8.290 nan 0.000 0.543 23 W N 0.741 122.016 121.300 -0.041 0.000 2.467 23 W HA 0.182 4.842 4.660 -0.000 0.000 0.275 23 W C 2.724 179.250 176.519 0.012 0.000 1.239 23 W CA 0.341 57.663 57.345 -0.038 0.000 1.266 23 W CB 0.014 29.419 29.460 -0.093 0.000 1.112 23 W HN 0.225 nan 8.180 nan 0.000 0.576 24 G N 0.479 109.423 108.800 0.240 0.000 2.402 24 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.216 24 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.216 24 G C 1.410 176.433 174.900 0.205 0.000 1.162 24 G CA 0.774 46.029 45.100 0.258 0.000 0.777 24 G HN 0.166 nan 8.290 nan 0.000 0.539 25 K N -0.033 120.464 120.400 0.162 0.000 2.057 25 K HA -0.015 4.304 4.320 -0.002 0.000 0.206 25 K C 2.373 179.050 176.600 0.129 0.000 1.050 25 K CA 1.062 57.427 56.287 0.130 0.000 0.935 25 K CB -0.065 32.500 32.500 0.108 0.000 0.715 25 K HN 0.250 nan 8.250 nan 0.000 0.439 26 E N 0.492 120.772 120.200 0.133 0.000 2.076 26 E HA -0.087 4.262 4.350 -0.002 0.000 0.190 26 E C 1.939 178.638 176.600 0.165 0.000 0.979 26 E CA 0.867 57.347 56.400 0.133 0.000 0.807 26 E CB 0.189 29.959 29.700 0.118 0.000 0.761 26 E HN 0.253 nan 8.360 nan 0.000 0.454 27 I N 0.403 121.096 120.570 0.204 0.000 2.429 27 I HA -0.160 4.009 4.170 -0.002 0.000 0.247 27 I C 1.938 178.153 176.117 0.164 0.000 1.099 27 I CA 0.583 61.990 61.300 0.179 0.000 1.422 27 I CB 0.103 38.213 38.000 0.184 0.000 1.112 27 I HN 0.018 nan 8.210 nan 0.000 0.430 28 L N 0.509 121.840 121.223 0.181 0.000 2.592 28 L HA 0.243 4.582 4.340 -0.002 0.000 0.227 28 L C 2.181 179.224 176.870 0.289 0.000 1.127 28 L CA 0.063 55.032 54.840 0.215 0.000 0.884 28 L CB -0.996 41.113 42.059 0.084 0.000 1.065 28 L HN 0.282 nan 8.230 nan 0.000 0.457 29 G N 1.482 110.404 108.800 0.203 0.000 3.889 29 G HA2 -0.399 3.560 3.960 -0.002 0.000 0.260 29 G HA3 -0.399 3.560 3.960 -0.002 0.000 0.260 29 G C 1.257 176.248 174.900 0.150 0.000 0.899 29 G CA 1.355 46.552 45.100 0.162 0.000 0.756 29 G HN 0.393 nan 8.290 nan 0.000 1.407 30 E N 0.768 121.043 120.200 0.125 0.000 2.204 30 E HA -0.012 4.337 4.350 -0.002 0.000 0.194 30 E C 2.590 179.229 176.600 0.065 0.000 0.989 30 E CA 1.102 57.553 56.400 0.084 0.000 0.824 30 E CB -0.684 29.053 29.700 0.062 0.000 0.756 30 E HN 0.499 nan 8.360 nan 0.000 0.477 31 G N -0.859 108.006 108.800 0.109 0.000 2.887 31 G HA2 0.051 4.010 3.960 -0.002 0.000 0.211 31 G HA3 0.051 4.010 3.960 -0.002 0.000 0.211 31 G C -0.277 174.522 174.900 -0.169 0.000 1.152 31 G CA -0.320 44.769 45.100 -0.018 0.000 0.769 31 G HN 0.007 nan 8.290 nan 0.000 0.541 32 W N 0.495 121.806 121.300 0.019 0.000 2.785 32 W HA 0.480 5.139 4.660 -0.001 0.000 0.333 32 W C -0.723 175.749 176.519 -0.078 0.000 1.062 32 W CA -1.122 56.219 57.345 -0.006 0.000 1.233 32 W CB 1.037 30.528 29.460 0.052 0.000 1.413 32 W HN -0.243 nan 8.180 nan 0.000 0.489 33 N N 2.004 120.726 118.700 0.037 0.000 2.430 33 N HA 0.315 5.054 4.740 -0.002 0.000 0.265 33 N C -1.145 174.145 175.510 -0.366 0.000 1.100 33 N CA -0.083 52.812 53.050 -0.259 0.000 0.961 33 N CB 1.646 39.897 38.487 -0.392 0.000 1.075 33 N HN 0.128 nan 8.380 nan 0.000 0.478 34 V N 4.702 124.376 119.914 -0.399 0.000 2.326 34 V HA 0.369 4.488 4.120 -0.002 0.000 0.281 34 V C -0.641 175.331 176.094 -0.204 0.000 1.015 34 V CA -0.659 61.522 62.300 -0.198 0.000 0.823 34 V CB -0.342 31.527 31.823 0.077 0.000 1.009 34 V HN 0.497 nan 8.190 nan 0.000 0.436 35 Y N 2.029 122.420 120.300 0.152 0.000 2.602 35 Y HA 0.796 5.345 4.550 -0.002 0.000 0.330 35 Y C 0.634 176.728 175.900 0.324 0.000 1.114 35 Y CA -0.920 57.279 58.100 0.164 0.000 1.182 35 Y CB 2.300 40.803 38.460 0.072 0.000 1.305 35 Y HN 0.585 nan 8.280 nan 0.000 0.502 36 S N 0.529 116.503 115.700 0.457 0.000 2.541 36 S HA 0.935 5.404 4.470 -0.002 0.000 0.271 36 S C -1.307 173.419 174.600 0.209 0.000 1.133 36 S CA -0.429 57.949 58.200 0.295 0.000 0.876 36 S CB 1.815 65.131 63.200 0.193 0.000 1.105 36 S HN 1.184 nan 8.310 nan 0.000 0.470 37 A N 1.248 124.081 122.820 0.023 0.000 2.588 37 A HA 1.038 5.357 4.320 -0.002 0.000 0.290 37 A C -0.098 177.441 177.584 -0.076 0.000 1.136 37 A CA -0.475 51.559 52.037 -0.005 0.000 0.681 37 A CB 0.984 20.005 19.000 0.035 0.000 1.282 37 A HN 1.996 nan 8.150 nan 0.000 0.421 38 G N -1.020 107.753 108.800 -0.044 0.000 2.695 38 G HA2 0.512 4.471 3.960 -0.002 0.000 0.290 38 G HA3 0.512 4.471 3.960 -0.002 0.000 0.290 38 G C 0.114 174.986 174.900 -0.046 0.000 1.410 38 G CA -0.461 44.605 45.100 -0.057 0.000 0.844 38 G HN 0.420 nan 8.290 nan 0.000 0.478 39 I N 0.260 120.798 120.570 -0.054 0.000 2.353 39 I HA 0.131 4.300 4.170 -0.002 0.000 0.248 39 I C 1.758 177.851 176.117 -0.040 0.000 1.119 39 I CA 1.716 62.992 61.300 -0.040 0.000 1.417 39 I CB -0.899 37.076 38.000 -0.041 0.000 1.078 39 I HN 0.704 nan 8.210 nan 0.000 0.421 40 E N 0.636 120.788 120.200 -0.080 0.000 2.207 40 E HA 0.539 4.888 4.350 -0.002 0.000 0.270 40 E C -0.136 176.421 176.600 -0.072 0.000 0.927 40 E CA -0.592 55.743 56.400 -0.108 0.000 0.799 40 E CB 0.881 30.392 29.700 -0.315 0.000 1.172 40 E HN 0.286 nan 8.360 nan 0.000 0.404 41 T N -1.451 113.130 114.554 0.045 0.000 3.064 41 T HA 0.408 4.757 4.350 -0.002 0.000 0.367 41 T C -0.207 174.641 174.700 0.247 0.000 1.202 41 T CA -0.487 61.673 62.100 0.100 0.000 1.133 41 T CB -0.323 68.594 68.868 0.081 0.000 1.074 41 T HN 0.624 nan 8.240 nan 0.000 0.519 42 H N 1.891 120.978 119.070 0.028 0.000 2.520 42 H HA 0.449 5.004 4.556 -0.002 0.000 0.284 42 H C 1.484 176.829 175.328 0.029 0.000 1.037 42 H CA -0.235 55.830 56.048 0.028 0.000 1.168 42 H CB 0.415 30.196 29.762 0.032 0.000 1.497 42 H HN 1.094 nan 8.280 nan 0.000 0.547 43 G N 0.782 109.665 108.800 0.138 0.000 2.756 43 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.678 43 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.678 43 G C -0.604 174.345 174.900 0.083 0.000 1.349 43 G CA -0.589 44.563 45.100 0.086 0.000 0.847 43 G HN 0.116 nan 8.290 nan 0.000 0.548 44 V N 1.942 121.891 119.914 0.059 0.000 2.455 44 V HA 0.260 4.379 4.120 -0.002 0.000 0.273 44 V C 1.105 177.214 176.094 0.025 0.000 1.045 44 V CA -0.701 61.627 62.300 0.046 0.000 0.976 44 V CB 1.313 33.154 31.823 0.031 0.000 0.993 44 V HN 0.791 nan 8.190 nan 0.000 0.475 45 N N 6.664 125.386 118.700 0.036 0.000 2.411 45 N HA 0.037 4.776 4.740 -0.002 0.000 0.261 45 N C -1.634 173.829 175.510 -0.078 0.000 1.248 45 N CA -1.007 52.052 53.050 0.015 0.000 0.885 45 N CB 1.769 40.316 38.487 0.101 0.000 1.062 45 N HN 0.308 nan 8.380 nan 0.000 0.471 46 P HA -0.105 nan 4.420 nan 0.000 0.216 46 P C 0.727 177.910 177.300 -0.195 0.000 1.150 46 P CA 1.553 64.587 63.100 -0.110 0.000 0.837 46 P CB 0.329 31.988 31.700 -0.067 0.000 0.786 47 K N -1.037 119.114 120.400 -0.415 0.000 2.228 47 K HA 0.097 4.416 4.320 -0.002 0.000 0.202 47 K C 1.996 178.112 176.600 -0.807 0.000 1.051 47 K CA 0.989 56.830 56.287 -0.743 0.000 0.960 47 K CB -0.288 31.376 32.500 -1.392 0.000 0.743 47 K HN 0.045 nan 8.250 nan 0.000 0.458 48 A N 1.227 123.743 122.820 -0.506 0.000 1.970 48 A HA -0.037 4.282 4.320 -0.002 0.000 0.216 48 A C 2.002 179.453 177.584 -0.221 0.000 1.170 48 A CA 0.829 52.751 52.037 -0.193 0.000 0.645 48 A CB -0.329 18.682 19.000 0.019 0.000 0.816 48 A HN 0.110 nan 8.150 nan 0.000 0.447 49 I N -0.363 120.084 120.570 -0.205 0.000 2.202 49 I HA -0.180 3.989 4.170 -0.002 0.000 0.242 49 I C 2.332 178.353 176.117 -0.160 0.000 1.091 49 I CA 1.129 62.325 61.300 -0.174 0.000 1.368 49 I CB -0.261 37.665 38.000 -0.124 0.000 1.058 49 I HN 0.233 nan 8.210 nan 0.000 0.410 50 E N 1.280 121.401 120.200 -0.132 0.000 2.150 50 E HA -0.040 4.309 4.350 -0.002 0.000 0.193 50 E C 1.107 177.613 176.600 -0.156 0.000 0.985 50 E CA 0.691 57.092 56.400 0.002 0.000 0.814 50 E CB -0.290 29.586 29.700 0.294 0.000 0.752 50 E HN 0.445 nan 8.360 nan 0.000 0.466 54 E N 1.144 121.351 120.200 0.011 0.000 2.268 54 E HA -0.074 4.275 4.350 -0.002 0.000 0.195 54 E C 1.029 177.656 176.600 0.045 0.000 0.995 54 E CA 1.573 58.020 56.400 0.078 0.000 0.836 54 E CB 0.393 30.188 29.700 0.158 0.000 0.763 54 E HN 0.274 nan 8.360 nan 0.000 0.491 55 V N -2.478 117.431 119.914 -0.008 0.000 3.214 55 V HA 0.186 4.305 4.120 -0.002 0.000 0.330 55 V C -0.416 175.650 176.094 -0.046 0.000 1.403 55 V CA -0.051 62.259 62.300 0.017 0.000 1.143 55 V CB 0.144 32.028 31.823 0.101 0.000 1.098 55 V HN 0.057 nan 8.190 nan 0.000 0.463 56 D N 0.236 120.600 120.400 -0.060 0.000 2.800 56 D HA -0.161 4.478 4.640 -0.002 0.000 0.232 56 D C -0.283 175.945 176.300 -0.120 0.000 1.137 56 D CA 0.964 54.925 54.000 -0.066 0.000 0.718 56 D CB -0.936 39.851 40.800 -0.021 0.000 1.084 56 D HN 0.540 nan 8.370 nan 0.000 0.432 57 I N 0.775 121.221 120.570 -0.206 0.000 2.465 57 I HA 0.231 4.400 4.170 -0.002 0.000 0.291 57 I C 0.078 176.057 176.117 -0.231 0.000 1.014 57 I CA -0.582 60.562 61.300 -0.261 0.000 1.093 57 I CB 1.971 39.680 38.000 -0.484 0.000 1.267 57 I HN -0.227 nan 8.210 nan 0.000 0.431 58 D N 5.706 125.996 120.400 -0.183 0.000 2.280 58 D HA 0.432 5.071 4.640 -0.002 0.000 0.236 58 D C 0.433 176.574 176.300 -0.265 0.000 1.082 58 D CA -0.262 53.632 54.000 -0.176 0.000 0.834 58 D CB 0.925 41.664 40.800 -0.102 0.000 1.100 58 D HN 0.508 nan 8.370 nan 0.000 0.486 59 I N 0.841 121.188 120.570 -0.372 0.000 4.240 59 I HA 0.196 4.365 4.170 -0.002 0.000 0.331 59 I C 1.249 177.090 176.117 -0.459 0.000 1.381 59 I CA -0.300 60.562 61.300 -0.730 0.000 1.136 59 I CB 0.386 37.899 38.000 -0.811 0.000 1.137 59 I HN 0.232 nan 8.210 nan 0.000 0.411 60 S N 0.762 116.325 115.700 -0.228 0.000 2.500 60 S HA -0.015 4.454 4.470 -0.002 0.000 0.239 60 S C 1.256 175.826 174.600 -0.050 0.000 0.989 60 S CA 0.984 59.115 58.200 -0.114 0.000 0.951 60 S CB -0.675 62.477 63.200 -0.079 0.000 0.759 60 S HN 0.599 nan 8.310 nan 0.000 0.523 61 N N 0.676 119.359 118.700 -0.030 0.000 2.230 61 N HA 0.152 4.891 4.740 -0.002 0.000 0.202 61 N C -0.280 175.323 175.510 0.155 0.000 1.119 61 N CA -0.017 53.065 53.050 0.053 0.000 0.851 61 N CB 0.041 38.560 38.487 0.052 0.000 0.990 61 N HN 0.647 nan 8.380 nan 0.000 0.497 62 H N 0.518 119.591 119.070 0.006 0.000 2.679 62 H HA 0.119 4.673 4.556 -0.002 0.000 0.369 62 H C 0.618 175.962 175.328 0.027 0.000 1.178 62 H CA 0.104 56.165 56.048 0.022 0.000 1.419 62 H CB 0.992 30.763 29.762 0.015 0.000 1.458 62 H HN 0.031 nan 8.280 nan 0.000 0.605 63 T N -0.972 113.667 114.554 0.141 0.000 2.945 63 T HA 0.237 4.586 4.350 -0.002 0.000 0.286 63 T C 0.156 174.908 174.700 0.086 0.000 1.025 63 T CA -1.105 61.048 62.100 0.088 0.000 1.039 63 T CB 1.749 70.649 68.868 0.054 0.000 1.068 63 T HN 0.380 nan 8.240 nan 0.000 0.497 64 S N 1.450 117.193 115.700 0.072 0.000 2.466 64 S HA 0.325 4.794 4.470 -0.002 0.000 0.313 64 S C -0.891 173.744 174.600 0.058 0.000 1.078 64 S CA -0.774 57.468 58.200 0.070 0.000 1.115 64 S CB -0.620 62.624 63.200 0.073 0.000 1.006 64 S HN 0.624 nan 8.310 nan 0.000 0.487 65 D N 3.291 123.727 120.400 0.060 0.000 2.217 65 D HA 0.365 5.004 4.640 -0.002 0.000 0.248 65 D C 0.045 176.377 176.300 0.053 0.000 1.008 65 D CA -0.417 53.616 54.000 0.056 0.000 0.914 65 D CB 1.303 42.143 40.800 0.066 0.000 1.182 65 D HN 0.377 nan 8.370 nan 0.000 0.451 66 L N 0.874 122.126 121.223 0.048 0.000 2.399 66 L HA 0.377 4.716 4.340 -0.002 0.000 0.265 66 L C 0.570 177.479 176.870 0.064 0.000 1.089 66 L CA -0.927 53.937 54.840 0.040 0.000 0.802 66 L CB 0.996 43.074 42.059 0.032 0.000 1.180 66 L HN 0.189 nan 8.230 nan 0.000 0.454 67 I N 1.688 122.284 120.570 0.044 0.000 2.587 67 I HA -0.064 4.105 4.170 -0.002 0.000 0.284 67 I C -0.176 176.003 176.117 0.104 0.000 1.134 67 I CA 0.417 61.761 61.300 0.073 0.000 1.410 67 I CB 0.316 38.312 38.000 -0.006 0.000 1.392 67 I HN 0.494 nan 8.210 nan 0.000 0.545 68 D N 6.104 126.611 120.400 0.179 0.000 2.349 68 D HA 0.152 4.791 4.640 -0.002 0.000 0.232 68 D C 0.944 177.312 176.300 0.113 0.000 1.071 68 D CA -0.368 53.693 54.000 0.102 0.000 0.832 68 D CB 0.805 41.632 40.800 0.045 0.000 1.086 68 D HN 0.298 nan 8.370 nan 0.000 0.504 69 N N 2.943 121.684 118.700 0.067 0.000 2.205 69 N HA -0.163 4.576 4.740 -0.002 0.000 0.186 69 N C 0.687 176.221 175.510 0.041 0.000 1.015 69 N CA 0.845 53.929 53.050 0.057 0.000 0.862 69 N CB 0.160 38.666 38.487 0.033 0.000 0.986 69 N HN 0.589 nan 8.380 nan 0.000 0.429 70 D N 0.779 121.187 120.400 0.013 0.000 2.144 70 D HA -0.037 4.602 4.640 -0.002 0.000 0.200 70 D C 2.011 178.292 176.300 -0.033 0.000 0.978 70 D CA 0.577 54.570 54.000 -0.013 0.000 0.833 70 D CB 0.010 40.791 40.800 -0.031 0.000 0.961 70 D HN 0.342 nan 8.370 nan 0.000 0.470 71 I N 0.514 121.043 120.570 -0.069 0.000 2.617 71 I HA -0.146 4.023 4.170 -0.002 0.000 0.256 71 I C 2.320 178.397 176.117 -0.066 0.000 1.167 71 I CA 0.282 61.472 61.300 -0.184 0.000 1.469 71 I CB -0.012 37.682 38.000 -0.510 0.000 1.098 71 I HN -0.062 nan 8.210 nan 0.000 0.436 72 L N 0.640 121.932 121.223 0.114 0.000 2.056 72 L HA -0.173 4.166 4.340 -0.002 0.000 0.207 72 L C 2.444 179.368 176.870 0.090 0.000 1.078 72 L CA 1.523 56.478 54.840 0.192 0.000 0.749 72 L CB -0.475 41.683 42.059 0.165 0.000 0.901 72 L HN 0.174 nan 8.230 nan 0.000 0.433 73 K N -0.369 120.061 120.400 0.050 0.000 2.228 73 K HA -0.104 4.215 4.320 -0.002 0.000 0.202 73 K C 1.946 178.558 176.600 0.020 0.000 1.051 73 K CA 0.866 57.171 56.287 0.030 0.000 0.960 73 K CB 0.011 32.523 32.500 0.019 0.000 0.743 73 K HN 0.380 nan 8.250 nan 0.000 0.458 74 Q N 0.415 120.220 119.800 0.008 0.000 2.408 74 Q HA 0.104 4.443 4.340 -0.002 0.000 0.205 74 Q C 0.095 176.099 176.000 0.007 0.000 0.919 74 Q CA -0.048 55.754 55.803 -0.001 0.000 0.932 74 Q CB 0.701 29.428 28.738 -0.017 0.000 1.058 74 Q HN 0.054 nan 8.270 nan 0.000 0.517 75 S N 0.990 116.702 115.700 0.021 0.000 2.593 75 S HA -0.006 4.463 4.470 -0.002 0.000 0.269 75 S C 0.096 174.733 174.600 0.062 0.000 1.334 75 S CA -0.200 58.026 58.200 0.044 0.000 1.015 75 S CB 0.786 64.029 63.200 0.071 0.000 0.912 75 S HN 0.202 nan 8.310 nan 0.000 0.541 76 D N 0.216 120.676 120.400 0.100 0.000 2.305 76 D HA 0.274 4.913 4.640 -0.002 0.000 0.206 76 D C -0.105 176.306 176.300 0.185 0.000 0.974 76 D CA 0.556 54.639 54.000 0.138 0.000 0.871 76 D CB 0.283 41.167 40.800 0.141 0.000 0.947 76 D HN 0.098 nan 8.370 nan 0.000 0.516 77 L N 0.745 122.052 121.223 0.140 0.000 2.611 77 L HA 0.331 4.670 4.340 -0.002 0.000 0.260 77 L C -1.842 174.957 176.870 -0.119 0.000 0.924 77 L CA -0.639 54.205 54.840 0.006 0.000 0.901 77 L CB 2.208 44.234 42.059 -0.054 0.000 1.369 77 L HN -0.314 nan 8.230 nan 0.000 0.415 78 V N 4.584 124.412 119.914 -0.144 0.000 2.448 78 V HA 0.500 4.619 4.120 -0.002 0.000 0.295 78 V C -0.350 175.547 176.094 -0.328 0.000 1.025 78 V CA -0.573 61.624 62.300 -0.172 0.000 0.859 78 V CB 2.171 33.969 31.823 -0.041 0.000 0.988 78 V HN 0.428 nan 8.190 nan 0.000 0.431 79 V N 4.195 123.814 119.914 -0.491 0.000 2.378 79 V HA 0.422 4.541 4.120 -0.002 0.000 0.288 79 V C 0.352 176.263 176.094 -0.305 0.000 1.016 79 V CA -0.535 61.409 62.300 -0.594 0.000 0.840 79 V CB 2.170 33.330 31.823 -1.105 0.000 0.994 79 V HN 1.006 nan 8.190 nan 0.000 0.431 80 T N 3.412 117.858 114.554 -0.179 0.000 2.817 80 T HA 0.612 4.961 4.350 -0.002 0.000 0.293 80 T C 0.434 175.111 174.700 -0.039 0.000 0.964 80 T CA -0.435 61.645 62.100 -0.033 0.000 1.085 80 T CB 1.106 70.043 68.868 0.116 0.000 0.921 80 T HN 0.392 nan 8.240 nan 0.000 0.502 81 L N 1.825 123.061 121.223 0.022 0.000 2.766 81 L HA 0.267 4.606 4.340 -0.002 0.000 0.242 81 L C 1.584 178.503 176.870 0.082 0.000 1.136 81 L CA -0.688 54.203 54.840 0.085 0.000 0.933 81 L CB -0.045 42.125 42.059 0.184 0.000 1.241 81 L HN 0.885 nan 8.230 nan 0.000 0.522 82 c N -1.561 117.094 118.600 0.091 0.000 2.705 82 c HA 0.371 4.940 4.570 -0.002 0.000 0.365 82 c C 1.182 175.364 174.090 0.153 0.000 1.353 82 c CA -0.691 55.701 56.329 0.105 0.000 2.339 82 c CB 0.944 43.507 42.510 0.089 0.000 2.576 82 c HN 0.284 nan 8.230 nan 0.000 0.716 83 S N 0.685 116.445 115.700 0.099 0.000 2.399 83 S HA 0.157 4.626 4.470 -0.002 0.000 0.301 83 S C 0.715 175.364 174.600 0.081 0.000 1.093 83 S CA -0.073 58.183 58.200 0.093 0.000 1.077 83 S CB -0.276 62.949 63.200 0.042 0.000 0.980 83 S HN 0.893 nan 8.310 nan 0.000 0.494 84 D N 4.163 124.619 120.400 0.094 0.000 2.421 84 D HA -0.119 4.520 4.640 -0.002 0.000 0.227 84 D C 0.888 177.162 176.300 -0.042 0.000 1.030 84 D CA 1.290 55.262 54.000 -0.047 0.000 1.027 84 D CB -0.063 40.627 40.800 -0.183 0.000 0.849 84 D HN 0.623 nan 8.370 nan 0.000 0.506 85 A N -1.439 121.374 122.820 -0.012 0.000 2.577 85 A HA 0.001 4.320 4.320 -0.002 0.000 0.195 85 A C 1.542 179.123 177.584 -0.005 0.000 1.407 85 A CA 0.013 52.041 52.037 -0.014 0.000 1.056 85 A CB 0.003 18.993 19.000 -0.016 0.000 1.165 85 A HN 0.122 nan 8.150 nan 0.000 0.472 86 D N 0.765 121.166 120.400 0.003 0.000 2.137 86 D HA -0.080 4.559 4.640 -0.002 0.000 0.193 86 D C 0.138 176.439 176.300 0.001 0.000 0.993 86 D CA 1.542 55.544 54.000 0.004 0.000 0.846 86 D CB 0.096 40.901 40.800 0.008 0.000 0.990 86 D HN 0.527 nan 8.370 nan 0.000 0.448 87 N N -1.732 116.967 118.700 -0.001 0.000 4.091 87 N HA 0.071 4.810 4.740 -0.002 0.000 0.196 87 N C -1.595 173.910 175.510 -0.009 0.000 1.048 87 N CA -0.365 52.683 53.050 -0.004 0.000 1.120 87 N CB 0.893 39.380 38.487 -0.000 0.000 1.637 87 N HN 0.034 nan 8.380 nan 0.000 0.727 88 N N 0.058 118.751 118.700 -0.011 0.000 2.746 88 N HA -0.182 4.558 4.740 -0.002 0.000 0.250 88 N C -1.201 174.299 175.510 -0.017 0.000 1.055 88 N CA 0.440 53.481 53.050 -0.016 0.000 0.699 88 N CB -1.007 37.468 38.487 -0.021 0.000 0.919 88 N HN 0.372 nan 8.380 nan 0.000 0.548 89 c N 1.074 119.666 118.600 -0.014 0.000 2.585 89 c HA 0.271 4.840 4.570 -0.002 0.000 0.406 89 c C -1.106 172.972 174.090 -0.020 0.000 1.312 89 c CA -1.195 55.127 56.329 -0.011 0.000 1.924 89 c CB -0.136 42.367 42.510 -0.011 0.000 2.578 89 c HN 0.340 nan 8.230 nan 0.000 0.580 90 P HA 0.088 nan 4.420 nan 0.000 0.264 90 P C -0.101 177.184 177.300 -0.026 0.000 1.173 90 P CA 0.590 63.670 63.100 -0.032 0.000 0.761 90 P CB 0.219 31.889 31.700 -0.051 0.000 0.794 91 I N 3.828 124.386 120.570 -0.021 0.000 2.342 91 I HA 0.388 4.557 4.170 -0.002 0.000 0.291 91 I C 0.035 176.146 176.117 -0.010 0.000 1.010 91 I CA -0.572 60.720 61.300 -0.014 0.000 1.308 91 I CB -0.155 37.840 38.000 -0.008 0.000 1.400 91 I HN 0.235 nan 8.210 nan 0.000 0.488 92 L N 6.524 127.742 121.223 -0.008 0.000 2.341 92 L HA 0.655 4.994 4.340 -0.002 0.000 0.278 92 L C -2.031 174.842 176.870 0.005 0.000 1.005 92 L CA -1.715 53.125 54.840 -0.000 0.000 0.818 92 L CB 1.833 43.889 42.059 -0.005 0.000 1.259 92 L HN 0.656 nan 8.230 nan 0.000 0.418 93 P HA 0.270 nan 4.420 nan 0.000 0.274 93 P C -2.438 174.869 177.300 0.012 0.000 1.246 93 P CA -0.854 62.253 63.100 0.013 0.000 0.795 93 P CB -0.105 31.605 31.700 0.018 0.000 1.006 94 P HA 0.031 nan 4.420 nan 0.000 0.272 94 P C -0.186 177.122 177.300 0.013 0.000 1.230 94 P CA -0.083 63.023 63.100 0.010 0.000 0.788 94 P CB 0.341 32.045 31.700 0.008 0.000 0.949 95 N N -3.316 115.392 118.700 0.014 0.000 2.778 95 N HA -0.187 4.552 4.740 -0.002 0.000 0.249 95 N C 0.259 175.782 175.510 0.022 0.000 1.069 95 N CA 1.295 54.356 53.050 0.017 0.000 0.831 95 N CB -2.187 36.309 38.487 0.015 0.000 1.142 95 N HN 0.535 nan 8.380 nan 0.000 0.573 96 V N 0.802 120.730 119.914 0.022 0.000 2.408 96 V HA 0.220 4.339 4.120 -0.002 0.000 0.267 96 V C 0.899 177.009 176.094 0.027 0.000 1.047 96 V CA -0.208 62.108 62.300 0.027 0.000 0.937 96 V CB 0.315 nan 31.823 nan 0.000 0.999 96 V HN 0.037 nan 8.190 nan 0.000 0.472 97 K N 5.972 126.392 120.400 0.034 0.000 2.315 97 K HA 0.267 4.586 4.320 -0.002 0.000 0.281 97 K C 0.142 176.753 176.600 0.019 0.000 1.086 97 K CA 0.342 56.653 56.287 0.040 0.000 1.042 97 K CB -0.127 32.409 32.500 0.061 0.000 0.949 97 K HN 0.911 nan 8.250 nan 0.000 0.450 98 K N 1.779 122.187 120.400 0.013 0.000 2.281 98 K HA 0.508 4.827 4.320 -0.002 0.000 0.242 98 K C -0.701 175.901 176.600 0.003 0.000 0.971 98 K CA -0.999 55.279 56.287 -0.015 0.000 0.834 98 K CB 2.181 34.675 32.500 -0.009 0.000 1.181 98 K HN 0.264 nan 8.250 nan 0.000 0.435 99 E N 0.246 120.424 120.200 -0.037 0.000 2.372 99 E HA 0.127 4.476 4.350 -0.002 0.000 0.279 99 E C -1.998 174.610 176.600 0.014 0.000 0.946 99 E CA -0.840 55.581 56.400 0.034 0.000 0.769 99 E CB 2.031 31.776 29.700 0.076 0.000 1.230 99 E HN 0.675 nan 8.360 nan 0.000 0.442 100 H N 2.015 121.129 119.070 0.073 0.000 2.551 100 H HA 0.379 4.933 4.556 -0.002 0.000 0.321 100 H C -1.514 173.982 175.328 0.280 0.000 1.028 100 H CA -0.489 55.604 56.048 0.075 0.000 1.215 100 H CB 0.516 30.299 29.762 0.036 0.000 1.414 100 H HN 0.262 nan 8.280 nan 0.000 0.480 101 W N 4.532 125.537 121.300 -0.491 0.000 2.443 101 W HA 0.443 5.102 4.660 -0.000 0.000 0.303 101 W C 0.207 176.224 176.519 -0.836 0.000 0.991 101 W CA -1.514 55.534 57.345 -0.495 0.000 1.522 101 W CB 0.818 30.209 29.460 -0.114 0.000 1.315 101 W HN 0.816 nan 8.180 nan 0.000 0.419 102 G N 2.106 110.444 108.800 -0.770 0.000 2.403 102 G HA2 0.584 4.543 3.960 -0.002 0.000 0.259 102 G HA3 0.584 4.543 3.960 -0.002 0.000 0.259 102 G C -1.362 173.027 174.900 -0.853 0.000 1.244 102 G CA -0.000 44.721 45.100 -0.632 0.000 0.849 102 G HN 0.212 nan 8.290 nan 0.000 0.532 103 F N 0.009 119.931 119.950 -0.048 0.000 2.601 103 F HA 0.273 4.799 4.527 -0.002 0.000 0.309 103 F C -0.178 175.593 175.800 -0.048 0.000 1.089 103 F CA -1.141 56.833 58.000 -0.044 0.000 0.940 103 F CB 2.146 41.119 39.000 -0.046 0.000 1.273 103 F HN 0.261 nan 8.300 nan 0.000 0.450 104 D N 1.019 121.490 120.400 0.117 0.000 2.414 104 D HA 0.025 4.664 4.640 -0.002 0.000 0.242 104 D C -0.532 175.761 176.300 -0.012 0.000 1.129 104 D CA 0.188 54.206 54.000 0.030 0.000 0.885 104 D CB 0.799 41.598 40.800 -0.001 0.000 1.198 104 D HN 0.373 nan 8.370 nan 0.000 0.437 105 D N 1.739 122.117 120.400 -0.036 0.000 2.338 105 D HA 0.072 4.711 4.640 -0.002 0.000 0.255 105 D C -1.534 174.667 176.300 -0.166 0.000 1.237 105 D CA -1.565 52.388 54.000 -0.078 0.000 0.883 105 D CB 1.016 41.793 40.800 -0.038 0.000 1.087 105 D HN 0.100 nan 8.370 nan 0.000 0.485 106 P HA 0.130 nan 4.420 nan 0.000 0.249 106 P C -0.098 176.895 177.300 -0.510 0.000 1.229 106 P CA -0.219 62.499 63.100 -0.638 0.000 0.788 106 P CB 0.106 31.039 31.700 -1.277 0.000 1.072 107 A N 0.781 123.501 122.820 -0.168 0.000 2.545 107 A HA 0.396 4.715 4.320 -0.002 0.000 0.253 107 A C 1.595 179.244 177.584 0.108 0.000 1.074 107 A CA 0.781 52.868 52.037 0.083 0.000 0.760 107 A CB -1.208 17.841 19.000 0.081 0.000 1.005 107 A HN 0.383 nan 8.150 nan 0.000 0.506 108 G N 1.823 110.746 108.800 0.205 0.000 2.205 108 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.261 108 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.261 108 G C 0.380 175.378 174.900 0.162 0.000 0.980 108 G CA 0.967 46.161 45.100 0.157 0.000 0.632 108 G HN 0.848 nan 8.290 nan 0.000 0.533 109 K N 1.401 121.914 120.400 0.188 0.000 2.148 109 K HA 0.563 4.882 4.320 -0.002 0.000 0.239 109 K C 0.965 177.742 176.600 0.296 0.000 1.018 109 K CA -0.193 56.194 56.287 0.167 0.000 0.923 109 K CB 0.454 32.984 32.500 0.049 0.000 1.117 109 K HN 0.591 nan 8.250 nan 0.000 0.477 110 E N -0.315 120.025 120.200 0.234 0.000 2.392 110 E HA -0.075 4.274 4.350 -0.002 0.000 0.259 110 E C 0.212 177.070 176.600 0.430 0.000 1.108 110 E CA -0.303 56.265 56.400 0.279 0.000 0.916 110 E CB 0.279 30.094 29.700 0.192 0.000 0.989 110 E HN 0.518 nan 8.360 nan 0.000 0.432 111 W N 1.746 123.152 121.300 0.175 0.000 2.308 111 W HA -0.261 4.397 4.660 -0.003 0.000 0.301 111 W C 2.527 179.170 176.519 0.207 0.000 1.220 111 W CA 2.712 60.154 57.345 0.163 0.000 1.240 111 W CB -0.196 29.285 29.460 0.036 0.000 1.142 111 W HN 0.716 nan 8.180 nan 0.000 0.521 112 S N -0.929 115.016 115.700 0.408 0.000 2.419 112 S HA -0.206 4.263 4.470 -0.002 0.000 0.233 112 S C 1.574 176.267 174.600 0.154 0.000 1.016 112 S CA 1.397 59.750 58.200 0.256 0.000 0.974 112 S CB -0.469 62.846 63.200 0.191 0.000 0.786 112 S HN 0.282 nan 8.310 nan 0.000 0.492 113 E N 0.713 120.999 120.200 0.145 0.000 2.158 113 E HA 0.081 4.430 4.350 -0.002 0.000 0.191 113 E C 1.529 178.074 176.600 -0.091 0.000 0.982 113 E CA 0.582 56.986 56.400 0.006 0.000 0.823 113 E CB -0.345 29.323 29.700 -0.054 0.000 0.766 113 E HN 0.650 nan 8.360 nan 0.000 0.468 114 F N 1.675 121.574 119.950 -0.085 0.000 2.234 114 F HA -0.108 4.418 4.527 -0.001 0.000 0.299 114 F C 2.569 178.257 175.800 -0.187 0.000 1.087 114 F CA 0.992 58.888 58.000 -0.172 0.000 1.340 114 F CB -0.165 38.650 39.000 -0.307 0.000 1.031 114 F HN 0.012 nan 8.300 nan 0.000 0.500 115 Q N -0.233 119.569 119.800 0.004 0.000 2.046 115 Q HA -0.209 4.130 4.340 -0.002 0.000 0.200 115 Q C 2.383 178.387 176.000 0.006 0.000 0.975 115 Q CA 1.402 57.193 55.803 -0.019 0.000 0.836 115 Q CB -0.294 28.468 28.738 0.041 0.000 0.896 115 Q HN 0.339 nan 8.270 nan 0.000 0.428 116 R N 0.314 120.819 120.500 0.009 0.000 2.083 116 R HA -0.147 4.192 4.340 -0.002 0.000 0.237 116 R C 2.126 178.411 176.300 -0.025 0.000 1.137 116 R CA 1.446 57.546 56.100 -0.001 0.000 0.951 116 R CB -0.118 30.186 30.300 0.005 0.000 0.851 116 R HN 0.104 nan 8.270 nan 0.000 0.434 117 V N 1.156 121.036 119.914 -0.057 0.000 2.427 117 V HA -0.196 3.923 4.120 -0.002 0.000 0.248 117 V C 2.570 178.573 176.094 -0.151 0.000 1.051 117 V CA 1.931 64.174 62.300 -0.095 0.000 1.048 117 V CB -0.719 31.020 31.823 -0.140 0.000 0.666 117 V HN 0.409 nan 8.190 nan 0.000 0.456 118 R N 0.475 120.938 120.500 -0.062 0.000 2.083 118 R HA -0.211 4.128 4.340 -0.002 0.000 0.237 118 R C 1.874 178.181 176.300 0.012 0.000 1.137 118 R CA 2.258 58.394 56.100 0.060 0.000 0.951 118 R CB -0.350 30.026 30.300 0.126 0.000 0.851 118 R HN 0.473 nan 8.270 nan 0.000 0.434 119 D N 0.018 120.389 120.400 -0.049 0.000 2.312 119 D HA -0.085 4.554 4.640 -0.002 0.000 0.211 119 D C 1.481 177.662 176.300 -0.198 0.000 0.964 119 D CA 0.868 54.781 54.000 -0.145 0.000 0.877 119 D CB 0.053 40.814 40.800 -0.066 0.000 0.924 119 D HN 0.464 nan 8.370 nan 0.000 0.515 120 E N 0.017 120.126 120.200 -0.152 0.000 2.086 120 E HA 0.031 4.380 4.350 -0.002 0.000 0.190 120 E C 2.174 178.660 176.600 -0.189 0.000 0.975 120 E CA 0.160 56.524 56.400 -0.059 0.000 0.813 120 E CB 0.198 29.980 29.700 0.136 0.000 0.768 120 E HN 0.228 nan 8.360 nan 0.000 0.457 121 I N 1.481 121.729 120.570 -0.537 0.000 2.286 121 I HA -0.271 3.898 4.170 -0.002 0.000 0.248 121 I C 2.563 178.392 176.117 -0.479 0.000 1.115 121 I CA 1.013 61.896 61.300 -0.695 0.000 1.392 121 I CB -0.146 37.441 38.000 -0.688 0.000 1.065 121 I HN 0.041 nan 8.210 nan 0.000 0.418 122 K N 1.129 121.091 120.400 -0.730 0.000 2.002 122 K HA -0.244 4.075 4.320 -0.002 0.000 0.209 122 K C 2.250 178.508 176.600 -0.570 0.000 1.048 122 K CA 1.620 57.230 56.287 -1.129 0.000 0.930 122 K CB -0.216 31.338 32.500 -1.577 0.000 0.714 122 K HN 0.102 nan 8.250 nan 0.000 0.438 123 L N 1.270 122.256 121.223 -0.395 0.000 2.079 123 L HA -0.124 4.215 4.340 -0.002 0.000 0.210 123 L C 2.230 178.986 176.870 -0.190 0.000 1.081 123 L CA 2.098 56.793 54.840 -0.242 0.000 0.752 123 L CB -0.774 41.180 42.059 -0.174 0.000 0.896 123 L HN 0.295 nan 8.230 nan 0.000 0.433 124 A N -0.535 122.181 122.820 -0.174 0.000 1.898 124 A HA -0.162 4.157 4.320 -0.002 0.000 0.216 124 A C 2.271 179.740 177.584 -0.191 0.000 1.181 124 A CA 2.029 53.922 52.037 -0.240 0.000 0.620 124 A CB -0.775 18.165 19.000 -0.100 0.000 0.819 124 A HN 0.488 nan 8.150 nan 0.000 0.442 125 I N -0.526 120.037 120.570 -0.011 0.000 2.353 125 I HA -0.204 3.965 4.170 -0.002 0.000 0.248 125 I C 2.400 178.583 176.117 0.109 0.000 1.119 125 I CA 1.234 62.641 61.300 0.178 0.000 1.417 125 I CB -0.281 37.833 38.000 0.188 0.000 1.078 125 I HN 0.406 nan 8.210 nan 0.000 0.421 126 E N 0.720 120.900 120.200 -0.033 0.000 2.106 126 E HA -0.217 4.132 4.350 -0.002 0.000 0.192 126 E C 2.079 178.657 176.600 -0.035 0.000 0.984 126 E CA 0.978 57.352 56.400 -0.043 0.000 0.806 126 E CB 0.035 29.670 29.700 -0.107 0.000 0.750 126 E HN 0.415 nan 8.360 nan 0.000 0.458 127 K N 0.044 120.408 120.400 -0.059 0.000 2.103 127 K HA -0.097 4.222 4.320 -0.002 0.000 0.204 127 K C 1.876 178.459 176.600 -0.028 0.000 1.052 127 K CA 0.715 56.960 56.287 -0.070 0.000 0.945 127 K CB -0.114 32.309 32.500 -0.128 0.000 0.722 127 K HN 0.052 nan 8.250 nan 0.000 0.443 128 F N 2.447 122.328 119.950 -0.114 0.000 2.186 128 F HA -0.150 4.375 4.527 -0.002 0.000 0.299 128 F C 2.107 177.898 175.800 -0.015 0.000 1.090 128 F CA 1.441 59.421 58.000 -0.034 0.000 1.307 128 F CB 0.006 39.068 39.000 0.104 0.000 1.019 128 F HN -0.175 nan 8.300 nan 0.000 0.489 129 K N 0.568 120.892 120.400 -0.127 0.000 2.103 129 K HA -0.149 4.170 4.320 -0.002 0.000 0.207 129 K C 1.330 177.838 176.600 -0.152 0.000 1.048 129 K CA 1.779 57.974 56.287 -0.153 0.000 0.930 129 K CB -0.370 32.124 32.500 -0.009 0.000 0.716 129 K HN 0.429 nan 8.250 nan 0.000 0.444 130 L N 0.256 121.409 121.223 -0.116 0.000 2.783 130 L HA 0.302 4.641 4.340 -0.002 0.000 0.236 130 L C 0.260 177.073 176.870 -0.096 0.000 1.225 130 L CA -0.293 54.496 54.840 -0.085 0.000 1.026 130 L CB -0.021 42.007 42.059 -0.051 0.000 1.314 130 L HN -0.110 nan 8.230 nan 0.000 0.489 131 R N 0.000 120.406 120.500 -0.156 0.000 2.786 131 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 131 R CA 0.000 56.030 56.100 -0.116 0.000 0.921 131 R CB 0.000 30.212 30.300 -0.146 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535