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 1plj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG APGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQXVIDGET DATA SEQUENCE CLLDIXDTAG XXXXSAMXDQ YMXTGXGFLC XFAINNTXSX EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARXVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIXQH 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 0.000 176.239 176.300 -0.102 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.064 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 2 T N 0.477 114.944 114.554 -0.145 0.000 2.934 2 T HA 0.147 4.506 4.350 0.015 0.000 0.306 2 T C -0.225 174.264 174.700 -0.352 0.000 1.042 2 T CA 0.076 62.017 62.100 -0.266 0.000 1.145 2 T CB 0.356 68.996 68.868 -0.379 0.000 0.982 2 T HN 0.712 nan 8.240 nan 0.000 0.544 3 E N 1.831 121.824 120.200 -0.344 0.000 2.063 3 E HA 0.218 4.577 4.350 0.015 0.000 0.265 3 E C -1.165 175.260 176.600 -0.291 0.000 0.919 3 E CA -0.669 55.584 56.400 -0.246 0.000 0.756 3 E CB 0.317 29.941 29.700 -0.126 0.000 1.120 3 E HN 0.570 nan 8.360 nan 0.000 0.414 4 Y N 3.771 124.062 120.300 -0.016 0.000 2.594 4 Y HA 0.151 4.710 4.550 0.014 0.000 0.344 4 Y C -0.114 175.783 175.900 -0.006 0.000 1.185 4 Y CA -0.490 57.602 58.100 -0.013 0.000 1.565 4 Y CB 0.228 38.675 38.460 -0.022 0.000 1.415 4 Y HN 0.253 nan 8.280 nan 0.000 0.488 5 K N 4.486 124.947 120.400 0.102 0.000 2.262 5 K HA 0.364 4.693 4.320 0.015 0.000 0.288 5 K C -0.486 176.125 176.600 0.017 0.000 1.090 5 K CA -0.002 56.315 56.287 0.050 0.000 0.918 5 K CB 0.469 32.977 32.500 0.014 0.000 1.139 5 K HN 0.490 nan 8.250 nan 0.000 0.462 6 L N 2.230 123.466 121.223 0.022 0.000 0.000 6 L HA 0.869 5.218 4.340 0.015 0.000 0.000 6 L C 0.298 177.094 176.870 -0.124 0.000 0.000 6 L CA -1.050 53.756 54.840 -0.057 0.000 0.000 6 L CB 0.924 43.026 42.059 0.072 0.000 0.000 6 L HN 0.459 nan 8.230 nan 0.000 0.000 7 V N -1.008 nan 119.914 nan 0.000 0.000 7 V HA 0.681 4.810 4.120 0.015 0.000 0.000 7 V C -1.529 nan 176.094 nan 0.000 0.000 7 V CA -0.713 nan 62.300 nan 0.000 0.000 7 V CB 2.115 33.797 31.823 -0.235 0.000 0.000 7 V HN 0.320 nan 8.190 nan 0.000 0.000 8 V N -0.160 119.742 119.914 -0.020 0.000 0.000 8 V HA 0.623 4.752 4.120 0.015 0.000 0.000 8 V C -1.122 174.972 176.094 -0.001 0.000 0.000 8 V CA -0.326 61.958 62.300 -0.026 0.000 0.000 8 V CB 1.177 32.992 31.823 -0.014 0.000 0.000 8 V HN 1.754 nan 8.190 nan 0.000 0.000 9 V N 2.955 122.860 119.914 -0.015 0.000 3.216 9 V HA 1.078 5.207 4.120 0.015 0.000 0.302 9 V C 0.307 176.243 176.094 -0.263 0.000 1.286 9 V CA 0.464 62.735 62.300 -0.049 0.000 1.048 9 V CB 2.277 34.197 31.823 0.161 0.000 1.081 9 V HN 1.581 nan 8.190 nan 0.000 0.442 10 G N 0.937 109.328 108.800 -0.681 0.000 2.339 10 G HA2 0.636 4.605 3.960 0.015 0.000 0.275 10 G HA3 0.636 4.605 3.960 0.015 0.000 0.275 10 G C -0.553 173.797 174.900 -0.917 0.000 1.323 10 G CA 0.244 44.738 45.100 -1.011 0.000 0.927 10 G HN 1.523 nan 8.290 nan 0.000 0.486 11 A N 0.085 122.742 122.820 -0.272 0.000 2.310 11 A HA 0.785 5.114 4.320 0.015 0.000 0.260 11 A C -2.315 175.318 177.584 0.082 0.000 1.112 11 A CA -0.698 51.409 52.037 0.117 0.000 0.804 11 A CB -0.133 18.982 19.000 0.190 0.000 1.081 11 A HN 0.528 nan 8.150 nan 0.000 0.499 12 P HA 0.541 nan 4.420 nan 0.000 0.293 12 P C 0.080 177.428 177.300 0.079 0.000 1.313 12 P CA 0.699 63.854 63.100 0.092 0.000 0.787 12 P CB 0.920 32.676 31.700 0.094 0.000 0.910 13 G N 0.454 109.297 108.800 0.071 0.000 0.000 13 G HA2 0.543 4.512 3.960 0.015 0.000 0.000 13 G HA3 0.543 4.512 3.960 0.015 0.000 0.000 13 G C -1.519 173.419 174.900 0.064 0.000 0.000 13 G CA 0.002 45.142 45.100 0.067 0.000 0.000 13 G HN 0.697 nan 8.290 nan 0.000 0.000 14 V N -2.758 nan 119.914 nan 0.000 0.000 14 V HA 0.950 5.079 4.120 0.015 0.000 0.000 14 V C 0.604 nan 176.094 nan 0.000 0.000 14 V CA 0.732 nan 62.300 nan 0.000 0.000 14 V CB 1.059 32.897 31.823 0.025 0.000 0.000 14 V HN 2.700 nan 8.190 nan 0.000 0.000 15 G N -0.116 108.705 108.800 0.035 0.000 0.000 15 G HA2 0.152 4.121 3.960 0.015 0.000 0.000 15 G HA3 0.152 4.121 3.960 0.015 0.000 0.000 15 G C 0.376 175.281 174.900 0.009 0.000 0.000 15 G CA 0.716 45.840 45.100 0.040 0.000 0.000 15 G HN 0.852 nan 8.290 nan 0.000 0.000 16 K N 0.545 120.940 120.400 -0.008 0.000 2.059 16 K HA -0.131 4.198 4.320 0.015 0.000 0.212 16 K C 2.588 179.173 176.600 -0.025 0.000 1.050 16 K CA 1.839 58.108 56.287 -0.030 0.000 0.927 16 K CB -0.098 32.382 32.500 -0.033 0.000 0.714 16 K HN 0.236 nan 8.250 nan 0.000 0.447 17 S N 0.563 116.248 115.700 -0.024 0.000 2.353 17 S HA -0.208 4.271 4.470 0.015 0.000 0.222 17 S C 2.129 176.684 174.600 -0.075 0.000 1.035 17 S CA 1.397 59.561 58.200 -0.059 0.000 1.025 17 S CB -0.346 62.810 63.200 -0.073 0.000 0.902 17 S HN 0.489 nan 8.310 nan 0.000 0.440 18 A N 1.327 124.130 122.820 -0.028 0.000 1.908 18 A HA -0.076 4.253 4.320 0.015 0.000 0.218 18 A C 2.138 179.735 177.584 0.023 0.000 1.181 18 A CA 1.383 53.423 52.037 0.006 0.000 0.627 18 A CB -0.852 18.243 19.000 0.158 0.000 0.818 18 A HN 0.462 nan 8.150 nan 0.000 0.445 19 L N -1.201 120.042 121.223 0.035 0.000 1.990 19 L HA -0.209 4.140 4.340 0.015 0.000 0.213 19 L C 2.829 179.760 176.870 0.101 0.000 1.072 19 L CA 1.977 56.853 54.840 0.059 0.000 0.755 19 L CB -1.009 41.064 42.059 0.022 0.000 0.889 19 L HN 0.345 nan 8.230 nan 0.000 0.432 20 T N -0.238 114.355 114.554 0.065 0.000 2.788 20 T HA -0.068 4.291 4.350 0.015 0.000 0.268 20 T C 1.172 175.665 174.700 -0.345 0.000 1.044 20 T CA 0.459 62.532 62.100 -0.045 0.000 1.139 20 T CB -0.044 68.765 68.868 -0.099 0.000 0.867 20 T HN -0.084 nan 8.240 nan 0.000 0.454 21 I N 1.169 121.543 120.570 -0.326 0.000 0.000 21 I HA 0.413 4.592 4.170 0.015 0.000 0.000 21 I C 0.916 176.886 176.117 -0.244 0.000 0.000 21 I CA 0.439 61.524 61.300 -0.358 0.000 0.000 21 I CB -0.582 37.236 38.000 -0.303 0.000 0.000 21 I HN 0.387 nan 8.210 nan 0.000 0.000 22 Q N 0.469 nan 119.800 nan 0.000 0.000 22 Q HA 0.573 4.922 4.340 0.015 0.000 0.000 22 Q C -0.700 nan 176.000 nan 0.000 0.000 22 Q CA 0.143 nan 55.803 nan 0.000 0.000 22 Q CB 0.918 29.658 28.738 0.003 0.000 0.000 22 Q HN 0.623 nan 8.270 nan 0.000 0.000 23 L N -2.028 119.099 121.223 -0.160 0.000 0.000 23 L HA 0.282 4.631 4.340 0.015 0.000 0.000 23 L C 0.637 177.393 176.870 -0.190 0.000 0.000 23 L CA 0.952 55.651 54.840 -0.235 0.000 0.000 23 L CB 0.139 41.886 42.059 -0.521 0.000 0.000 23 L HN 0.791 nan 8.230 nan 0.000 0.000 24 I N 0.470 120.916 120.570 -0.207 0.000 2.867 24 I HA 0.142 4.321 4.170 0.015 0.000 0.265 24 I C 1.561 177.650 176.117 -0.047 0.000 1.162 24 I CA 0.756 61.989 61.300 -0.112 0.000 1.471 24 I CB -0.734 37.218 38.000 -0.080 0.000 1.123 24 I HN 0.419 nan 8.210 nan 0.000 0.440 25 Q N 0.302 120.049 119.800 -0.088 0.000 2.319 25 Q HA 0.066 4.415 4.340 0.015 0.000 0.209 25 Q C 0.291 176.307 176.000 0.028 0.000 0.884 25 Q CA -0.100 55.689 55.803 -0.024 0.000 0.938 25 Q CB -0.104 28.552 28.738 -0.135 0.000 1.098 25 Q HN 0.511 nan 8.270 nan 0.000 0.517 26 N N 1.310 120.005 118.700 -0.009 0.000 2.701 26 N HA -0.250 4.499 4.740 0.015 0.000 0.250 26 N C -0.738 174.856 175.510 0.139 0.000 1.046 26 N CA 0.974 54.045 53.050 0.036 0.000 0.733 26 N CB -0.875 37.630 38.487 0.030 0.000 0.973 26 N HN 0.583 nan 8.380 nan 0.000 0.541 27 H N -2.702 116.383 119.070 0.024 0.000 3.037 27 H HA 0.447 5.012 4.556 0.015 0.000 0.336 27 H C -1.842 173.556 175.328 0.117 0.000 1.323 27 H CA -1.050 55.036 56.048 0.063 0.000 1.159 27 H CB 0.100 29.883 29.762 0.035 0.000 1.882 27 H HN -0.007 nan 8.280 nan 0.000 0.535 28 F N 3.470 123.532 119.950 0.186 0.000 2.391 28 F HA 0.480 5.015 4.527 0.015 0.000 0.359 28 F C -0.835 175.016 175.800 0.084 0.000 1.122 28 F CA -0.993 57.038 58.000 0.051 0.000 1.120 28 F CB 0.985 40.012 39.000 0.045 0.000 1.142 28 F HN 0.572 nan 8.300 nan 0.000 0.483 29 V N 6.886 126.471 119.914 -0.549 0.000 2.432 29 V HA 0.187 4.316 4.120 0.015 0.000 0.271 29 V C 0.130 175.599 176.094 -1.042 0.000 1.046 29 V CA 0.116 62.067 62.300 -0.581 0.000 0.945 29 V CB 1.153 32.769 31.823 -0.344 0.000 0.992 29 V HN 0.870 nan 8.190 nan 0.000 0.471 30 D N 3.687 123.691 120.400 -0.660 0.000 2.433 30 D HA 0.139 4.788 4.640 0.015 0.000 0.211 30 D C 0.742 176.951 176.300 -0.151 0.000 1.114 30 D CA 0.020 53.778 54.000 -0.403 0.000 0.837 30 D CB 0.598 41.266 40.800 -0.220 0.000 0.984 30 D HN 0.671 nan 8.370 nan 0.000 0.505 31 E N -0.429 119.692 120.200 -0.132 0.000 2.816 31 E HA 0.187 4.546 4.350 0.015 0.000 0.260 31 E C -0.395 176.239 176.600 0.057 0.000 1.414 31 E CA -0.275 56.109 56.400 -0.027 0.000 1.074 31 E CB 0.246 29.926 29.700 -0.033 0.000 1.123 31 E HN 0.039 nan 8.360 nan 0.000 0.664 32 Y N -0.227 120.045 120.300 -0.048 0.000 0.000 32 Y HA 0.515 5.074 4.550 0.015 0.000 0.000 32 Y C 0.254 176.137 175.900 -0.028 0.000 0.000 32 Y CA 0.094 58.172 58.100 -0.036 0.000 0.000 32 Y CB 0.588 39.036 38.460 -0.019 0.000 0.000 32 Y HN 0.584 nan 8.280 nan 0.000 0.000 33 D N -0.097 nan 120.400 nan 0.000 0.000 33 D HA 0.644 5.293 4.640 0.015 0.000 0.000 33 D C -3.319 nan 176.300 nan 0.000 0.000 33 D CA -1.143 nan 54.000 nan 0.000 0.000 33 D CB 2.213 42.840 40.800 -0.288 0.000 0.000 33 D HN 0.447 nan 8.370 nan 0.000 0.000 34 P HA 0.398 nan 4.420 nan 0.000 0.000 34 P C -1.558 175.624 177.300 -0.197 0.000 0.000 34 P CA -0.224 62.728 63.100 -0.247 0.000 0.000 34 P CB 1.592 33.216 31.700 -0.127 0.000 0.000 35 T N 2.802 117.280 114.554 -0.127 0.000 3.732 35 T HA 0.419 4.778 4.350 0.015 0.000 0.234 35 T C 0.282 174.978 174.700 -0.007 0.000 1.146 35 T CA 0.046 62.119 62.100 -0.046 0.000 1.454 35 T CB 0.013 68.891 68.868 0.017 0.000 0.910 35 T HN 0.356 nan 8.240 nan 0.000 0.640 36 I N 0.018 120.575 120.570 -0.021 0.000 2.041 36 I HA 0.551 4.730 4.170 0.015 0.000 0.314 36 I C -1.171 174.919 176.117 -0.045 0.000 0.431 36 I CA -0.392 60.897 61.300 -0.020 0.000 3.271 36 I CB 0.825 38.828 38.000 0.005 0.000 1.549 36 I HN -0.131 nan 8.210 nan 0.000 0.546 37 E N 2.905 123.081 120.200 -0.041 0.000 1.936 37 E HA 0.315 4.674 4.350 0.015 0.000 0.267 37 E C -1.307 175.254 176.600 -0.066 0.000 1.076 37 E CA -0.043 56.324 56.400 -0.056 0.000 0.870 37 E CB -0.018 29.658 29.700 -0.040 0.000 1.093 37 E HN 0.254 nan 8.360 nan 0.000 0.411 38 D N 1.083 121.453 120.400 -0.050 0.000 0.000 38 D HA 0.809 5.458 4.640 0.015 0.000 0.000 38 D C 0.071 176.394 176.300 0.037 0.000 0.000 38 D CA -0.368 53.610 54.000 -0.037 0.000 0.000 38 D CB 1.704 42.540 40.800 0.059 0.000 0.000 38 D HN 0.421 nan 8.370 nan 0.000 0.000 39 S N -0.958 nan 115.700 nan 0.000 0.000 39 S HA 0.607 5.085 4.470 0.015 0.000 0.000 39 S C -1.784 nan 174.600 nan 0.000 0.000 39 S CA -0.599 nan 58.200 nan 0.000 0.000 39 S CB 0.960 64.128 63.200 -0.054 0.000 0.000 39 S HN 0.375 nan 8.310 nan 0.000 0.000 40 Y N -0.761 119.518 120.300 -0.035 0.000 0.000 40 Y HA 0.578 5.137 4.550 0.015 0.000 0.000 40 Y C -0.563 175.313 175.900 -0.040 0.000 0.000 40 Y CA -0.728 57.346 58.100 -0.043 0.000 0.000 40 Y CB 1.330 39.755 38.460 -0.058 0.000 0.000 40 Y HN 0.836 nan 8.280 nan 0.000 0.000 41 R N 1.337 121.875 120.500 0.064 0.000 2.686 41 R HA 0.786 5.135 4.340 0.015 0.000 0.286 41 R C -1.449 174.872 176.300 0.036 0.000 0.969 41 R CA -1.256 54.864 56.100 0.034 0.000 0.898 41 R CB 2.323 32.620 30.300 -0.005 0.000 1.183 41 R HN 0.465 nan 8.270 nan 0.000 0.456 42 K N 1.467 121.876 120.400 0.016 0.000 2.535 42 K HA 0.157 4.486 4.320 0.015 0.000 0.251 42 K C -1.054 175.546 176.600 0.001 0.000 0.942 42 K CA -0.617 55.672 56.287 0.004 0.000 0.798 42 K CB 1.788 34.278 32.500 -0.017 0.000 1.267 42 K HN 0.404 nan 8.250 nan 0.000 0.434 46 I N 1.105 121.544 120.570 -0.218 0.000 2.548 46 I HA 0.471 4.650 4.170 0.015 0.000 0.287 46 I C -0.473 175.565 176.117 -0.131 0.000 1.103 46 I CA -0.362 60.736 61.300 -0.337 0.000 1.049 46 I CB 1.994 39.616 38.000 -0.630 0.000 1.232 46 I HN 0.910 nan 8.210 nan 0.000 0.429 47 D N 5.132 125.511 120.400 -0.036 0.000 2.702 47 D HA -0.199 4.450 4.640 0.015 0.000 0.233 47 D C 1.027 177.322 176.300 -0.009 0.000 1.164 47 D CA 1.652 55.648 54.000 -0.006 0.000 0.638 47 D CB -0.807 39.988 40.800 -0.009 0.000 1.041 47 D HN 1.164 nan 8.370 nan 0.000 0.422 48 G N 0.357 109.152 108.800 -0.009 0.000 2.246 48 G HA2 -0.322 3.647 3.960 0.015 0.000 0.273 48 G HA3 -0.322 3.647 3.960 0.015 0.000 0.273 48 G C -0.085 174.813 174.900 -0.004 0.000 1.055 48 G CA 0.597 45.695 45.100 -0.003 0.000 0.851 48 G HN 0.558 nan 8.290 nan 0.000 0.500 49 E N 0.501 120.693 120.200 -0.014 0.000 2.260 49 E HA 0.402 4.761 4.350 0.015 0.000 0.266 49 E C -0.096 176.507 176.600 0.005 0.000 0.887 49 E CA -0.389 56.015 56.400 0.007 0.000 0.777 49 E CB 0.968 30.689 29.700 0.034 0.000 1.205 49 E HN 0.210 nan 8.360 nan 0.000 0.414 50 T N 1.639 116.197 114.554 0.007 0.000 2.738 50 T HA 0.297 4.656 4.350 0.015 0.000 0.294 50 T C 0.216 174.920 174.700 0.007 0.000 0.914 50 T CA -0.613 61.487 62.100 0.000 0.000 1.052 50 T CB -0.269 68.597 68.868 -0.003 0.000 0.897 50 T HN 0.447 nan 8.240 nan 0.000 0.522 51 C N 5.543 124.853 119.300 0.016 0.000 2.994 51 C HA 0.802 5.271 4.460 0.015 0.000 0.304 51 C C -0.540 174.464 174.990 0.023 0.000 1.273 51 C CA -1.130 57.909 59.018 0.035 0.000 1.537 51 C CB 1.252 29.104 27.740 0.187 0.000 2.001 51 C HN 0.971 nan 8.230 nan 0.000 0.471 52 L N 3.111 124.339 121.223 0.009 0.000 2.352 52 L HA 0.755 5.104 4.340 0.015 0.000 0.269 52 L C -1.245 175.650 176.870 0.043 0.000 1.034 52 L CA -0.495 54.350 54.840 0.009 0.000 0.806 52 L CB 1.530 43.580 42.059 -0.016 0.000 1.244 52 L HN 0.870 nan 8.230 nan 0.000 0.447 53 L N 2.122 123.367 121.223 0.036 0.000 2.401 53 L HA 0.406 4.755 4.340 0.015 0.000 0.266 53 L C -1.326 175.570 176.870 0.043 0.000 0.991 53 L CA -0.672 54.203 54.840 0.059 0.000 0.818 53 L CB 2.296 44.382 42.059 0.045 0.000 1.321 53 L HN 0.525 nan 8.230 nan 0.000 0.413 54 D N 2.355 122.787 120.400 0.054 0.000 2.453 54 D HA 0.560 5.209 4.640 0.015 0.000 0.238 54 D C -0.363 175.980 176.300 0.070 0.000 1.088 54 D CA -0.123 53.905 54.000 0.047 0.000 0.854 54 D CB 1.229 42.044 40.800 0.026 0.000 1.076 54 D HN 0.204 nan 8.370 nan 0.000 0.533 58 T N 0.493 114.989 114.554 -0.097 0.000 2.918 58 T HA 0.825 5.184 4.350 0.015 0.000 0.283 58 T C 0.783 175.468 174.700 -0.026 0.000 1.001 58 T CA -0.485 61.532 62.100 -0.139 0.000 1.041 58 T CB 1.620 70.383 68.868 -0.174 0.000 1.028 58 T HN 0.472 nan 8.240 nan 0.000 0.511 59 A N 1.122 123.948 122.820 0.011 0.000 2.346 59 A HA 0.677 5.006 4.320 0.015 0.000 0.255 59 A C 0.908 178.556 177.584 0.106 0.000 1.113 59 A CA -0.149 51.931 52.037 0.072 0.000 0.798 59 A CB -0.627 18.427 19.000 0.091 0.000 1.073 59 A HN 1.276 nan 8.150 nan 0.000 0.502 66 A N 1.697 124.514 122.820 -0.006 0.000 1.984 66 A HA 0.582 4.911 4.320 0.015 0.000 0.214 66 A C 1.141 178.700 177.584 -0.043 0.000 1.173 66 A CA 0.636 52.657 52.037 -0.028 0.000 0.673 66 A CB -0.707 18.286 19.000 -0.011 0.000 0.830 66 A HN 0.483 nan 8.150 nan 0.000 0.453 70 Q N 0.253 119.967 119.800 -0.143 0.000 2.012 70 Q HA -0.253 4.096 4.340 0.015 0.000 0.211 70 Q C 2.404 178.418 176.000 0.024 0.000 1.009 70 Q CA 2.757 58.542 55.803 -0.030 0.000 0.866 70 Q CB -0.201 28.563 28.738 0.044 0.000 0.945 70 Q HN 0.521 nan 8.270 nan 0.000 0.414 71 Y N -0.855 119.491 120.300 0.077 0.000 2.243 71 Y HA 0.164 4.723 4.550 0.015 0.000 0.293 71 Y C 0.956 176.952 175.900 0.160 0.000 1.124 71 Y CA -0.102 58.059 58.100 0.102 0.000 1.159 71 Y CB -0.626 37.892 38.460 0.097 0.000 1.008 71 Y HN -0.008 nan 8.280 nan 0.000 0.527 78 F N 0.958 120.912 119.950 0.006 0.000 2.493 78 F HA 0.563 5.098 4.527 0.013 0.000 0.329 78 F C 0.506 176.292 175.800 -0.022 0.000 1.126 78 F CA -0.810 57.195 58.000 0.009 0.000 0.937 78 F CB 2.123 41.132 39.000 0.016 0.000 1.146 78 F HN 0.178 nan 8.300 nan 0.000 0.442 79 L N 3.489 124.710 121.223 -0.003 0.000 2.326 79 L HA 0.521 4.870 4.340 0.015 0.000 0.278 79 L C -0.365 176.534 176.870 0.049 0.000 1.092 79 L CA -0.103 54.714 54.840 -0.038 0.000 0.810 79 L CB 1.165 43.120 42.059 -0.174 0.000 1.153 79 L HN 0.740 nan 8.230 nan 0.000 0.439 83 A N 2.682 125.528 122.820 0.044 0.000 2.311 83 A HA 0.645 4.974 4.320 0.015 0.000 0.306 83 A C 0.513 178.150 177.584 0.088 0.000 1.189 83 A CA -0.438 51.544 52.037 -0.092 0.000 0.791 83 A CB 0.309 19.298 19.000 -0.019 0.000 1.172 83 A HN 1.373 nan 8.150 nan 0.000 0.481 84 I N 1.343 121.911 120.570 -0.002 0.000 2.623 84 I HA -0.258 3.921 4.170 0.015 0.000 0.261 84 I C 1.033 177.276 176.117 0.210 0.000 1.204 84 I CA 1.728 63.183 61.300 0.257 0.000 1.444 84 I CB -1.404 36.688 38.000 0.154 0.000 1.094 84 I HN 0.724 nan 8.210 nan 0.000 0.451 85 N N 1.335 120.111 118.700 0.126 0.000 2.683 85 N HA 0.001 4.750 4.740 0.015 0.000 0.256 85 N C -0.011 175.564 175.510 0.108 0.000 1.270 85 N CA -0.154 52.956 53.050 0.099 0.000 0.954 85 N CB -0.470 38.056 38.487 0.065 0.000 1.289 85 N HN 0.537 nan 8.380 nan 0.000 0.508 86 N N 0.480 119.271 118.700 0.152 0.000 3.049 86 N HA 0.006 4.755 4.740 0.015 0.000 0.241 86 N C -1.188 174.388 175.510 0.110 0.000 1.323 86 N CA -0.133 52.991 53.050 0.124 0.000 0.824 86 N CB 1.193 39.758 38.487 0.131 0.000 1.557 86 N HN 0.071 nan 8.380 nan 0.000 0.612 92 D N 1.649 122.129 120.400 0.133 0.000 2.218 92 D HA -0.078 4.571 4.640 0.015 0.000 0.204 92 D C 1.844 178.360 176.300 0.361 0.000 0.976 92 D CA 0.734 54.874 54.000 0.233 0.000 0.853 92 D CB 0.154 41.138 40.800 0.306 0.000 0.939 92 D HN 0.126 nan 8.370 nan 0.000 0.481 93 I N 1.060 121.815 120.570 0.308 0.000 2.118 93 I HA -0.296 3.883 4.170 0.015 0.000 0.241 93 I C 2.373 178.684 176.117 0.323 0.000 1.070 93 I CA 1.314 62.835 61.300 0.369 0.000 1.327 93 I CB -1.172 37.001 38.000 0.288 0.000 1.034 93 I HN 0.144 nan 8.210 nan 0.000 0.405 94 H N 1.277 120.483 119.070 0.228 0.000 2.325 94 H HA -0.262 4.303 4.556 0.014 0.000 0.293 94 H C 2.274 177.667 175.328 0.108 0.000 1.106 94 H CA 2.514 58.690 56.048 0.214 0.000 1.247 94 H CB -0.207 29.622 29.762 0.111 0.000 1.359 94 H HN 0.401 nan 8.280 nan 0.000 0.488 95 Q N -1.118 118.580 119.800 -0.169 0.000 2.030 95 Q HA -0.206 4.143 4.340 0.015 0.000 0.204 95 Q C 2.185 177.963 176.000 -0.370 0.000 0.986 95 Q CA 1.939 57.566 55.803 -0.292 0.000 0.843 95 Q CB -0.284 28.309 28.738 -0.242 0.000 0.904 95 Q HN 0.578 nan 8.270 nan 0.000 0.420 96 Y N 0.209 120.463 120.300 -0.077 0.000 2.053 96 Y HA -0.300 4.258 4.550 0.014 0.000 0.277 96 Y C 2.584 178.392 175.900 -0.154 0.000 1.159 96 Y CA 1.846 59.905 58.100 -0.069 0.000 1.125 96 Y CB -0.378 38.088 38.460 0.010 0.000 0.969 96 Y HN 0.058 nan 8.280 nan 0.000 0.492 97 R N 0.391 120.874 120.500 -0.029 0.000 2.117 97 R HA -0.229 4.120 4.340 0.015 0.000 0.243 97 R C 2.013 178.150 176.300 -0.271 0.000 1.143 97 R CA 1.934 57.913 56.100 -0.202 0.000 0.968 97 R CB -0.239 29.870 30.300 -0.318 0.000 0.863 97 R HN 0.234 nan 8.270 nan 0.000 0.444 98 E N -0.100 119.922 120.200 -0.297 0.000 2.170 98 E HA -0.097 4.262 4.350 0.015 0.000 0.191 98 E C 1.763 178.238 176.600 -0.208 0.000 0.981 98 E CA 0.949 57.199 56.400 -0.250 0.000 0.830 98 E CB 0.048 29.582 29.700 -0.276 0.000 0.775 98 E HN 0.414 nan 8.360 nan 0.000 0.470 99 Q N -0.084 119.582 119.800 -0.222 0.000 2.124 99 Q HA -0.129 4.220 4.340 0.015 0.000 0.202 99 Q C 2.147 178.020 176.000 -0.212 0.000 0.977 99 Q CA 1.738 57.421 55.803 -0.199 0.000 0.850 99 Q CB -0.152 28.458 28.738 -0.214 0.000 0.901 99 Q HN 0.461 nan 8.270 nan 0.000 0.429 100 I N -0.600 119.811 120.570 -0.265 0.000 2.226 100 I HA -0.246 3.933 4.170 0.015 0.000 0.245 100 I C 1.699 177.656 176.117 -0.266 0.000 1.100 100 I CA 1.234 62.319 61.300 -0.358 0.000 1.374 100 I CB -0.471 37.167 38.000 -0.604 0.000 1.057 100 I HN -0.054 nan 8.210 nan 0.000 0.413 101 K N 0.704 120.974 120.400 -0.217 0.000 2.585 101 K HA -0.082 4.247 4.320 0.015 0.000 0.194 101 K C 2.176 178.706 176.600 -0.117 0.000 1.037 101 K CA 0.622 56.818 56.287 -0.152 0.000 0.964 101 K CB -0.130 32.289 32.500 -0.135 0.000 0.787 101 K HN 0.342 nan 8.250 nan 0.000 0.488 102 R N 0.287 120.711 120.500 -0.127 0.000 2.105 102 R HA -0.048 4.301 4.340 0.015 0.000 0.214 102 R C 2.131 178.378 176.300 -0.087 0.000 1.091 102 R CA 0.904 56.946 56.100 -0.097 0.000 1.007 102 R CB 0.257 30.497 30.300 -0.100 0.000 0.912 102 R HN 0.089 nan 8.270 nan 0.000 0.450 103 V N -0.436 119.410 119.914 -0.113 0.000 2.331 103 V HA -0.027 4.102 4.120 0.015 0.000 0.242 103 V C 1.781 177.834 176.094 -0.069 0.000 1.034 103 V CA 0.984 63.228 62.300 -0.093 0.000 1.027 103 V CB -0.496 31.256 31.823 -0.118 0.000 0.667 103 V HN 0.035 nan 8.190 nan 0.000 0.457 104 K N -0.349 119.994 120.400 -0.094 0.000 2.280 104 K HA -0.123 4.206 4.320 0.015 0.000 0.202 104 K C 0.593 177.173 176.600 -0.033 0.000 1.047 104 K CA 0.996 57.252 56.287 -0.053 0.000 0.942 104 K CB -0.785 31.663 32.500 -0.086 0.000 0.739 104 K HN 0.574 nan 8.250 nan 0.000 0.457 105 D N 0.084 120.455 120.400 -0.049 0.000 2.772 105 D HA -0.131 4.518 4.640 0.015 0.000 0.233 105 D C -0.983 175.305 176.300 -0.020 0.000 1.143 105 D CA 0.828 54.810 54.000 -0.031 0.000 0.700 105 D CB -1.168 39.623 40.800 -0.014 0.000 1.076 105 D HN 0.054 nan 8.370 nan 0.000 0.430 106 S N -1.291 114.391 115.700 -0.030 0.000 2.562 106 S HA 0.225 4.704 4.470 0.015 0.000 0.274 106 S C 0.094 174.679 174.600 -0.026 0.000 1.160 106 S CA -0.775 57.421 58.200 -0.007 0.000 0.933 106 S CB 1.410 64.629 63.200 0.032 0.000 1.100 106 S HN -0.046 nan 8.310 nan 0.000 0.468 107 D N 1.541 121.936 120.400 -0.008 0.000 2.350 107 D HA 0.037 4.686 4.640 0.015 0.000 0.216 107 D C 0.113 176.411 176.300 -0.002 0.000 0.968 107 D CA 0.877 54.870 54.000 -0.013 0.000 0.894 107 D CB 0.217 41.020 40.800 0.006 0.000 0.909 107 D HN 0.463 nan 8.370 nan 0.000 0.520 108 D N -0.254 120.163 120.400 0.027 0.000 2.696 108 D HA 0.365 5.014 4.640 0.015 0.000 0.251 108 D C -1.551 174.748 176.300 -0.003 0.000 1.188 108 D CA -0.697 53.321 54.000 0.031 0.000 0.876 108 D CB 1.467 42.331 40.800 0.107 0.000 1.334 108 D HN -0.296 nan 8.370 nan 0.000 0.540 109 V N 4.667 124.515 119.914 -0.110 0.000 2.668 109 V HA 0.479 4.608 4.120 0.015 0.000 0.304 109 V C -2.243 173.742 176.094 -0.182 0.000 1.071 109 V CA -1.638 60.560 62.300 -0.171 0.000 0.894 109 V CB 1.941 33.746 31.823 -0.030 0.000 1.008 109 V HN 0.557 nan 8.190 nan 0.000 0.425 110 P HA 0.387 nan 4.420 nan 0.000 0.265 110 P C -0.627 176.676 177.300 0.005 0.000 1.193 110 P CA 0.078 63.095 63.100 -0.138 0.000 0.765 110 P CB 0.388 32.016 31.700 -0.121 0.000 0.823 111 M N 2.401 122.012 119.600 0.018 0.000 2.449 111 M HA 0.388 4.877 4.480 0.015 0.000 0.291 111 M C -2.201 174.129 176.300 0.050 0.000 1.148 111 M CA -0.620 54.719 55.300 0.065 0.000 0.925 111 M CB 1.756 34.401 32.600 0.076 0.000 1.767 111 M HN -0.049 nan 8.290 nan 0.000 0.503 112 V N 4.653 124.592 119.914 0.040 0.000 2.525 112 V HA 0.394 4.523 4.120 0.015 0.000 0.299 112 V C -0.448 175.685 176.094 0.065 0.000 1.034 112 V CA -0.730 61.588 62.300 0.030 0.000 0.863 112 V CB 1.884 33.679 31.823 -0.048 0.000 0.999 112 V HN 0.825 nan 8.190 nan 0.000 0.423 113 L N 5.583 126.901 121.223 0.157 0.000 2.485 113 L HA 0.312 4.661 4.340 0.015 0.000 0.279 113 L C -0.565 176.411 176.870 0.176 0.000 1.124 113 L CA 0.281 55.284 54.840 0.272 0.000 0.888 113 L CB 1.042 43.373 42.059 0.453 0.000 1.217 113 L HN 0.454 nan 8.230 nan 0.000 0.464 114 V N 4.497 124.454 119.914 0.071 0.000 2.347 114 V HA 0.347 4.476 4.120 0.015 0.000 0.280 114 V C 0.793 176.776 176.094 -0.184 0.000 1.021 114 V CA -0.563 61.656 62.300 -0.135 0.000 0.847 114 V CB 1.616 33.324 31.823 -0.191 0.000 0.990 114 V HN 0.847 nan 8.190 nan 0.000 0.444 115 G N 4.387 113.007 108.800 -0.299 0.000 2.444 115 G HA2 0.184 4.153 3.960 0.015 0.000 0.303 115 G HA3 0.184 4.153 3.960 0.015 0.000 0.303 115 G C -0.113 174.495 174.900 -0.487 0.000 1.032 115 G CA -0.198 44.515 45.100 -0.645 0.000 1.137 115 G HN 0.710 nan 8.290 nan 0.000 0.430 116 N N 1.518 119.948 118.700 -0.451 0.000 2.458 116 N HA 0.248 4.997 4.740 0.015 0.000 0.271 116 N C 0.048 175.437 175.510 -0.201 0.000 1.210 116 N CA -0.753 52.142 53.050 -0.259 0.000 0.978 116 N CB 0.449 38.827 38.487 -0.182 0.000 1.206 116 N HN 0.420 nan 8.380 nan 0.000 0.536 117 K N 0.193 120.513 120.400 -0.133 0.000 3.162 117 K HA -0.151 4.178 4.320 0.015 0.000 0.268 117 K C 0.649 177.201 176.600 -0.081 0.000 1.062 117 K CA 0.254 56.487 56.287 -0.091 0.000 0.769 117 K CB -2.478 29.994 32.500 -0.047 0.000 1.274 117 K HN 0.645 nan 8.250 nan 0.000 0.478 118 C N -1.191 118.053 119.300 -0.094 0.000 2.546 118 C HA 0.011 4.480 4.460 0.015 0.000 0.275 118 C C 2.004 176.962 174.990 -0.053 0.000 1.393 118 C CA 0.268 59.249 59.018 -0.061 0.000 1.703 118 C CB -0.682 27.018 27.740 -0.066 0.000 1.710 118 C HN 0.610 nan 8.230 nan 0.000 0.581 119 D N 2.004 122.363 120.400 -0.068 0.000 2.120 119 D HA -0.053 4.596 4.640 0.015 0.000 0.202 119 D C 0.899 177.174 176.300 -0.043 0.000 0.972 119 D CA 0.395 54.354 54.000 -0.067 0.000 0.837 119 D CB -0.694 40.044 40.800 -0.102 0.000 0.989 119 D HN 0.512 nan 8.370 nan 0.000 0.469 120 L N 0.416 121.618 121.223 -0.035 0.000 2.492 120 L HA 0.190 4.539 4.340 0.015 0.000 0.280 120 L C 1.761 178.628 176.870 -0.005 0.000 1.240 120 L CA -0.097 54.734 54.840 -0.016 0.000 0.831 120 L CB 0.493 42.550 42.059 -0.004 0.000 1.100 120 L HN 0.057 nan 8.230 nan 0.000 0.505 121 A N 2.452 125.272 122.820 0.001 0.000 1.838 121 A HA 0.241 4.570 4.320 0.015 0.000 0.215 121 A C 1.122 178.713 177.584 0.012 0.000 1.273 121 A CA 0.845 52.885 52.037 0.005 0.000 0.602 121 A CB -0.686 18.317 19.000 0.005 0.000 0.934 121 A HN 0.733 nan 8.150 nan 0.000 0.461 122 A N 1.297 124.126 122.820 0.015 0.000 2.457 122 A HA 0.486 4.815 4.320 0.015 0.000 0.298 122 A C 0.600 178.201 177.584 0.029 0.000 1.288 122 A CA -0.507 51.542 52.037 0.021 0.000 0.956 122 A CB -0.518 18.493 19.000 0.019 0.000 1.135 122 A HN 0.622 nan 8.150 nan 0.000 0.535 126 E N 2.096 122.324 120.200 0.047 0.000 2.344 126 E HA 0.175 4.534 4.350 0.015 0.000 0.270 126 E C 1.334 177.959 176.600 0.042 0.000 1.021 126 E CA 0.346 56.770 56.400 0.041 0.000 0.887 126 E CB 1.717 31.425 29.700 0.012 0.000 0.997 126 E HN 0.665 nan 8.360 nan 0.000 0.429 127 S N 3.459 119.203 115.700 0.074 0.000 2.400 127 S HA -0.261 4.218 4.470 0.015 0.000 0.232 127 S C 1.810 176.412 174.600 0.004 0.000 1.025 127 S CA 1.609 59.872 58.200 0.104 0.000 0.993 127 S CB -0.007 63.294 63.200 0.170 0.000 0.808 127 S HN 0.503 nan 8.310 nan 0.000 0.478 128 R N 0.928 121.425 120.500 -0.005 0.000 2.096 128 R HA -0.148 4.201 4.340 0.015 0.000 0.240 128 R C 2.439 178.678 176.300 -0.101 0.000 1.139 128 R CA 2.403 58.481 56.100 -0.036 0.000 0.952 128 R CB -0.816 29.468 30.300 -0.026 0.000 0.854 128 R HN 0.585 nan 8.270 nan 0.000 0.436 129 Q N -0.484 119.250 119.800 -0.110 0.000 2.082 129 Q HA -0.277 4.072 4.340 0.015 0.000 0.211 129 Q C 2.141 178.007 176.000 -0.223 0.000 1.002 129 Q CA 2.406 58.120 55.803 -0.148 0.000 0.868 129 Q CB -0.426 28.226 28.738 -0.143 0.000 0.931 129 Q HN 0.531 nan 8.270 nan 0.000 0.414 130 A N 0.671 123.299 122.820 -0.320 0.000 1.834 130 A HA -0.315 4.014 4.320 0.015 0.000 0.216 130 A C 2.045 179.333 177.584 -0.492 0.000 1.203 130 A CA 1.856 53.566 52.037 -0.545 0.000 0.621 130 A CB -0.948 17.451 19.000 -1.003 0.000 0.841 130 A HN 0.323 nan 8.150 nan 0.000 0.446 131 Q N -0.249 119.278 119.800 -0.455 0.000 2.268 131 Q HA -0.258 4.091 4.340 0.015 0.000 0.213 131 Q C 1.294 177.243 176.000 -0.086 0.000 0.995 131 Q CA 2.403 58.136 55.803 -0.118 0.000 0.901 131 Q CB -0.406 28.340 28.738 0.013 0.000 0.921 131 Q HN 0.761 nan 8.270 nan 0.000 0.421 132 D N -1.295 119.031 120.400 -0.123 0.000 2.183 132 D HA -0.072 4.577 4.640 0.015 0.000 0.205 132 D C 1.593 177.807 176.300 -0.142 0.000 0.962 132 D CA 0.631 54.570 54.000 -0.102 0.000 0.849 132 D CB -0.207 40.536 40.800 -0.095 0.000 0.978 132 D HN 0.261 nan 8.370 nan 0.000 0.488 133 L N 0.914 122.009 121.223 -0.214 0.000 2.012 133 L HA -0.121 4.227 4.340 0.015 0.000 0.210 133 L C 2.047 178.738 176.870 -0.299 0.000 1.073 133 L CA 1.953 56.601 54.840 -0.320 0.000 0.748 133 L CB -0.761 41.067 42.059 -0.386 0.000 0.891 133 L HN 0.004 nan 8.230 nan 0.000 0.431 134 A N 0.051 122.780 122.820 -0.152 0.000 1.869 134 A HA -0.346 3.983 4.320 0.015 0.000 0.218 134 A C 2.443 180.061 177.584 0.057 0.000 1.203 134 A CA 2.406 54.461 52.037 0.029 0.000 0.638 134 A CB -0.898 18.171 19.000 0.115 0.000 0.831 134 A HN 0.561 nan 8.150 nan 0.000 0.450 135 R N 0.195 120.707 120.500 0.020 0.000 2.112 135 R HA -0.152 4.197 4.340 0.015 0.000 0.242 135 R C 2.449 178.765 176.300 0.027 0.000 1.137 135 R CA 2.381 58.498 56.100 0.029 0.000 0.944 135 R CB -1.138 29.165 30.300 0.006 0.000 0.857 135 R HN 0.469 nan 8.270 nan 0.000 0.435 136 S N -1.207 114.472 115.700 -0.035 0.000 2.442 136 S HA -0.128 4.351 4.470 0.015 0.000 0.236 136 S C 1.336 175.988 174.600 0.087 0.000 1.007 136 S CA 1.033 59.216 58.200 -0.028 0.000 0.965 136 S CB -0.288 62.839 63.200 -0.120 0.000 0.773 136 S HN 0.514 nan 8.310 nan 0.000 0.504 137 Y N 0.601 120.921 120.300 0.034 0.000 2.503 137 Y HA 0.354 4.911 4.550 0.012 0.000 0.278 137 Y C 1.801 177.725 175.900 0.040 0.000 1.111 137 Y CA -0.396 57.728 58.100 0.040 0.000 1.270 137 Y CB -0.614 37.876 38.460 0.049 0.000 1.063 137 Y HN 0.277 nan 8.280 nan 0.000 0.548 138 G N 1.610 110.536 108.800 0.210 0.000 2.417 138 G HA2 -0.216 3.753 3.960 0.015 0.000 0.291 138 G HA3 -0.216 3.753 3.960 0.015 0.000 0.291 138 G C -0.176 174.809 174.900 0.141 0.000 1.094 138 G CA 0.415 45.599 45.100 0.140 0.000 1.146 138 G HN 0.458 nan 8.290 nan 0.000 0.519 139 I N -3.368 117.302 120.570 0.166 0.000 3.343 139 I HA 0.815 4.994 4.170 0.015 0.000 0.315 139 I C -2.411 173.788 176.117 0.138 0.000 1.153 139 I CA -3.367 58.017 61.300 0.139 0.000 0.952 139 I CB 1.037 39.128 38.000 0.152 0.000 1.287 139 I HN -0.076 nan 8.210 nan 0.000 0.472 140 P HA 0.055 nan 4.420 nan 0.000 0.267 140 P C -1.659 175.742 177.300 0.169 0.000 1.200 140 P CA 0.545 63.704 63.100 0.099 0.000 0.772 140 P CB 0.050 31.775 31.700 0.041 0.000 0.855 141 Y N 3.791 124.121 120.300 0.050 0.000 2.363 141 Y HA 0.545 5.103 4.550 0.013 0.000 0.325 141 Y C -1.145 174.768 175.900 0.021 0.000 0.984 141 Y CA -0.858 57.275 58.100 0.056 0.000 1.248 141 Y CB 0.460 38.961 38.460 0.069 0.000 1.116 141 Y HN 0.227 nan 8.280 nan 0.000 0.470 142 I N 6.178 126.349 120.570 -0.665 0.000 2.447 142 I HA 0.278 4.457 4.170 0.015 0.000 0.287 142 I C -0.394 175.346 176.117 -0.628 0.000 1.023 142 I CA -0.721 60.251 61.300 -0.546 0.000 1.083 142 I CB 1.725 39.562 38.000 -0.273 0.000 1.245 142 I HN 0.570 nan 8.210 nan 0.000 0.434 143 E N 4.436 124.307 120.200 -0.548 0.000 2.374 143 E HA 0.485 4.843 4.350 0.015 0.000 0.260 143 E C -0.692 175.765 176.600 -0.239 0.000 1.101 143 E CA -0.129 56.059 56.400 -0.353 0.000 0.907 143 E CB 1.390 30.971 29.700 -0.200 0.000 1.014 143 E HN 0.579 nan 8.360 nan 0.000 0.427 144 T N -1.337 113.095 114.554 -0.202 0.000 2.830 144 T HA 0.461 4.820 4.350 0.015 0.000 0.322 144 T C -0.866 173.746 174.700 -0.146 0.000 1.501 144 T CA -0.981 61.015 62.100 -0.173 0.000 1.036 144 T CB 1.639 70.388 68.868 -0.199 0.000 1.379 144 T HN 0.279 nan 8.240 nan 0.000 0.493 145 S N -0.596 115.026 115.700 -0.130 0.000 2.481 145 S HA 0.564 5.043 4.470 0.015 0.000 0.262 145 S C 0.720 175.225 174.600 -0.159 0.000 1.061 145 S CA 0.013 58.127 58.200 -0.144 0.000 1.039 145 S CB 0.460 63.569 63.200 -0.150 0.000 1.170 145 S HN 1.244 nan 8.310 nan 0.000 0.437 146 A N 4.516 127.252 122.820 -0.140 0.000 2.066 146 A HA 0.055 4.384 4.320 0.015 0.000 0.218 146 A C 1.948 179.319 177.584 -0.356 0.000 1.157 146 A CA 1.384 53.368 52.037 -0.088 0.000 0.670 146 A CB -0.308 18.778 19.000 0.143 0.000 0.804 146 A HN 0.781 nan 8.150 nan 0.000 0.453 147 K N 0.167 120.023 120.400 -0.908 0.000 1.984 147 K HA -0.154 4.175 4.320 0.015 0.000 0.209 147 K C 1.877 178.218 176.600 -0.432 0.000 1.046 147 K CA 2.039 57.628 56.287 -1.163 0.000 0.934 147 K CB -0.414 31.397 32.500 -1.149 0.000 0.717 147 K HN 0.508 nan 8.250 nan 0.000 0.438 148 T N -1.842 112.530 114.554 -0.304 0.000 3.148 148 T HA 0.104 4.463 4.350 0.015 0.000 0.253 148 T C 1.054 175.677 174.700 -0.127 0.000 1.134 148 T CA 0.610 62.604 62.100 -0.176 0.000 1.051 148 T CB 0.216 68.998 68.868 -0.144 0.000 0.959 148 T HN 0.445 nan 8.240 nan 0.000 0.525 149 R N 0.458 120.882 120.500 -0.128 0.000 3.075 149 R HA -0.251 4.098 4.340 0.015 0.000 0.235 149 R C 0.255 176.499 176.300 -0.094 0.000 0.799 149 R CA 1.982 58.028 56.100 -0.090 0.000 1.783 149 R CB -2.124 28.134 30.300 -0.069 0.000 1.344 149 R HN 0.561 nan 8.270 nan 0.000 0.587 150 Q N -0.140 119.602 119.800 -0.096 0.000 3.892 150 Q HA 0.093 4.442 4.340 0.015 0.000 0.387 150 Q C 1.143 177.082 176.000 -0.102 0.000 1.062 150 Q CA 1.990 57.738 55.803 -0.093 0.000 1.333 150 Q CB -0.842 27.841 28.738 -0.091 0.000 0.993 150 Q HN 0.761 nan 8.270 nan 0.000 0.454 151 G N 0.995 109.735 108.800 -0.101 0.000 2.176 151 G HA2 -0.291 3.678 3.960 0.015 0.000 0.232 151 G HA3 -0.291 3.678 3.960 0.015 0.000 0.232 151 G C 0.707 175.545 174.900 -0.103 0.000 0.986 151 G CA 0.014 45.046 45.100 -0.113 0.000 0.643 151 G HN 0.508 nan 8.290 nan 0.000 0.522 152 V N 0.811 120.679 119.914 -0.077 0.000 2.233 152 V HA -0.191 3.938 4.120 0.015 0.000 0.247 152 V C 2.567 178.701 176.094 0.067 0.000 1.050 152 V CA 3.083 65.375 62.300 -0.014 0.000 1.010 152 V CB -0.401 31.413 31.823 -0.015 0.000 0.637 152 V HN 0.641 nan 8.190 nan 0.000 0.444 153 E N -0.826 119.349 120.200 -0.042 0.000 2.285 153 E HA -0.166 4.193 4.350 0.015 0.000 0.194 153 E C 1.808 178.326 176.600 -0.136 0.000 0.997 153 E CA 0.804 57.123 56.400 -0.135 0.000 0.845 153 E CB -0.162 29.224 29.700 -0.523 0.000 0.782 153 E HN 0.581 nan 8.360 nan 0.000 0.491 154 D N 1.015 121.344 120.400 -0.118 0.000 2.158 154 D HA -0.186 4.463 4.640 0.015 0.000 0.197 154 D C 1.809 178.071 176.300 -0.063 0.000 0.995 154 D CA 1.364 55.312 54.000 -0.086 0.000 0.846 154 D CB -0.044 40.697 40.800 -0.099 0.000 0.941 154 D HN 0.209 nan 8.370 nan 0.000 0.456 155 A N -0.030 122.724 122.820 -0.110 0.000 1.837 155 A HA -0.204 4.125 4.320 0.015 0.000 0.216 155 A C 2.033 179.551 177.584 -0.111 0.000 1.210 155 A CA 1.501 53.422 52.037 -0.194 0.000 0.632 155 A CB -1.368 17.390 19.000 -0.403 0.000 0.843 155 A HN 0.233 nan 8.150 nan 0.000 0.448 156 F N -1.337 118.609 119.950 -0.007 0.000 2.027 156 F HA -0.267 4.269 4.527 0.015 0.000 0.297 156 F C 2.452 178.336 175.800 0.141 0.000 1.129 156 F CA 2.224 60.267 58.000 0.072 0.000 1.195 156 F CB -1.112 37.976 39.000 0.148 0.000 0.960 156 F HN 0.309 nan 8.300 nan 0.000 0.485 157 Y N 0.057 120.430 120.300 0.123 0.000 2.207 157 Y HA -0.203 4.356 4.550 0.014 0.000 0.287 157 Y C 2.712 178.584 175.900 -0.046 0.000 1.156 157 Y CA 1.435 59.538 58.100 0.005 0.000 1.182 157 Y CB -1.857 36.606 38.460 0.005 0.000 0.979 157 Y HN 0.050 nan 8.280 nan 0.000 0.521 158 T N 0.539 115.151 114.554 0.097 0.000 2.821 158 T HA -0.143 4.216 4.350 0.015 0.000 0.267 158 T C 2.070 176.763 174.700 -0.013 0.000 1.046 158 T CA 1.021 63.134 62.100 0.022 0.000 1.139 158 T CB -0.679 68.192 68.868 0.003 0.000 0.871 158 T HN 0.182 nan 8.240 nan 0.000 0.454 159 L N 1.591 122.801 121.223 -0.021 0.000 1.978 159 L HA -0.141 4.208 4.340 0.015 0.000 0.218 159 L C 2.435 179.253 176.870 -0.086 0.000 1.075 159 L CA 1.655 56.470 54.840 -0.041 0.000 0.767 159 L CB -1.054 40.976 42.059 -0.048 0.000 0.890 159 L HN 0.060 nan 8.230 nan 0.000 0.434 160 V N 0.311 120.121 119.914 -0.173 0.000 2.233 160 V HA -0.445 3.684 4.120 0.015 0.000 0.252 160 V C 2.754 178.654 176.094 -0.323 0.000 1.063 160 V CA 2.702 64.715 62.300 -0.479 0.000 1.032 160 V CB -0.636 30.744 31.823 -0.739 0.000 0.645 160 V HN 0.566 nan 8.190 nan 0.000 0.446 161 R N -0.673 119.710 120.500 -0.195 0.000 2.193 161 R HA -0.142 4.207 4.340 0.015 0.000 0.229 161 R C 2.187 178.476 176.300 -0.019 0.000 1.110 161 R CA 1.058 57.101 56.100 -0.096 0.000 0.988 161 R CB -0.329 29.938 30.300 -0.055 0.000 0.871 161 R HN 0.561 nan 8.270 nan 0.000 0.458 162 E N 1.266 121.457 120.200 -0.015 0.000 2.031 162 E HA -0.100 4.259 4.350 0.015 0.000 0.193 162 E C 1.319 177.971 176.600 0.087 0.000 0.994 162 E CA 0.813 57.231 56.400 0.031 0.000 0.800 162 E CB -0.190 29.514 29.700 0.007 0.000 0.752 162 E HN 0.244 nan 8.360 nan 0.000 0.447 166 H N 0.000 119.100 119.070 0.049 0.000 2.539 166 H HA 0.000 4.563 4.556 0.012 0.000 0.296 166 H CA 0.000 56.079 56.048 0.051 0.000 1.023 166 H CB 0.000 29.798 29.762 0.060 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496