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 2evw_1_X DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD ECDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKSDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 0.000 176.257 176.300 -0.071 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 T N 3.337 117.840 114.554 -0.086 0.000 2.754 2 T HA 0.329 4.680 4.350 0.001 0.000 0.282 2 T C -0.123 174.421 174.700 -0.261 0.000 0.923 2 T CA 0.280 62.272 62.100 -0.180 0.000 1.164 2 T CB -0.427 68.350 68.868 -0.152 0.000 0.873 2 T HN 0.276 nan 8.240 nan 0.000 0.537 3 E N 2.342 122.356 120.200 -0.311 0.000 2.242 3 E HA 0.347 4.698 4.350 0.001 0.000 0.275 3 E C -1.045 175.256 176.600 -0.500 0.000 1.002 3 E CA -0.666 55.577 56.400 -0.262 0.000 0.841 3 E CB 1.237 30.858 29.700 -0.132 0.000 1.109 3 E HN 0.578 nan 8.360 nan 0.000 0.394 4 Y N 1.031 121.314 120.300 -0.027 0.000 2.332 4 Y HA 0.195 4.746 4.550 0.001 0.000 0.326 4 Y C -0.113 175.768 175.900 -0.031 0.000 0.978 4 Y CA -1.034 57.050 58.100 -0.027 0.000 1.205 4 Y CB 1.499 39.943 38.460 -0.027 0.000 1.131 4 Y HN 0.313 nan 8.280 nan 0.000 0.462 5 K N 4.893 125.334 120.400 0.068 0.000 2.315 5 K HA 0.414 4.735 4.320 0.001 0.000 0.291 5 K C -1.428 175.147 176.600 -0.043 0.000 1.074 5 K CA 0.196 56.487 56.287 0.008 0.000 0.936 5 K CB -0.100 32.389 32.500 -0.018 0.000 1.049 5 K HN 0.662 nan 8.250 nan 0.000 0.471 6 L N 3.942 125.143 121.223 -0.036 0.000 2.330 6 L HA 0.655 4.996 4.340 0.001 0.000 0.271 6 L C -0.687 176.100 176.870 -0.138 0.000 1.013 6 L CA -1.550 53.240 54.840 -0.083 0.000 0.816 6 L CB 1.917 44.016 42.059 0.065 0.000 1.287 6 L HN 0.252 nan 8.230 nan 0.000 0.435 7 V N 1.823 121.579 119.914 -0.263 0.000 2.760 7 V HA 0.425 4.546 4.120 0.001 0.000 0.309 7 V C -0.404 175.691 176.094 0.001 0.000 1.077 7 V CA -0.670 61.538 62.300 -0.154 0.000 0.910 7 V CB 2.468 34.113 31.823 -0.296 0.000 1.008 7 V HN 0.437 nan 8.190 nan 0.000 0.424 8 V N 5.103 125.063 119.914 0.077 0.000 2.357 8 V HA 0.668 4.789 4.120 0.001 0.000 0.284 8 V C -0.127 176.000 176.094 0.055 0.000 1.018 8 V CA -0.488 61.851 62.300 0.065 0.000 0.841 8 V CB 1.516 33.386 31.823 0.079 0.000 0.991 8 V HN 0.786 nan 8.190 nan 0.000 0.437 9 V N 2.035 121.954 119.914 0.009 0.000 3.001 9 V HA 1.161 5.281 4.120 0.001 0.000 0.314 9 V C 0.043 175.902 176.094 -0.391 0.000 1.099 9 V CA 0.013 62.248 62.300 -0.108 0.000 0.989 9 V CB 1.585 33.422 31.823 0.023 0.000 1.040 9 V HN 1.496 nan 8.190 nan 0.000 0.434 10 G N 0.659 108.977 108.800 -0.804 0.000 2.359 10 G HA2 0.588 4.549 3.960 0.001 0.000 0.314 10 G HA3 0.588 4.549 3.960 0.001 0.000 0.314 10 G C -0.288 174.467 174.900 -0.241 0.000 1.364 10 G CA -0.082 44.509 45.100 -0.849 0.000 0.978 10 G HN 2.099 nan 8.290 nan 0.000 0.615 11 A N -0.534 122.325 122.820 0.065 0.000 2.492 11 A HA 0.618 4.939 4.320 0.001 0.000 0.236 11 A C 1.440 179.102 177.584 0.129 0.000 1.078 11 A CA 1.092 53.257 52.037 0.213 0.000 0.773 11 A CB -0.108 19.025 19.000 0.221 0.000 1.023 11 A HN 2.437 nan 8.150 nan 0.000 0.504 12 G N -0.622 108.258 108.800 0.134 0.000 2.272 12 G HA2 0.510 4.471 3.960 0.001 0.000 0.247 12 G HA3 0.510 4.471 3.960 0.001 0.000 0.247 12 G C 1.192 176.139 174.900 0.079 0.000 1.272 12 G CA 0.554 45.710 45.100 0.094 0.000 0.921 12 G HN 2.376 nan 8.290 nan 0.000 0.495 13 G N 0.168 109.004 108.800 0.060 0.000 2.136 13 G HA2 -0.184 3.777 3.960 0.001 0.000 0.242 13 G HA3 -0.184 3.777 3.960 0.001 0.000 0.242 13 G C 1.046 175.977 174.900 0.053 0.000 0.989 13 G CA 0.738 45.870 45.100 0.052 0.000 0.682 13 G HN 1.978 nan 8.290 nan 0.000 0.522 14 V N -2.562 117.382 119.914 0.050 0.000 3.541 14 V HA 0.580 4.701 4.120 0.001 0.000 0.267 14 V C 1.799 177.898 176.094 0.008 0.000 1.213 14 V CA 1.251 63.575 62.300 0.040 0.000 1.149 14 V CB -0.069 31.788 31.823 0.056 0.000 0.822 14 V HN 2.220 nan 8.190 nan 0.000 0.462 15 G N 0.501 109.311 108.800 0.017 0.000 2.151 15 G HA2 -0.205 3.755 3.960 0.001 0.000 0.156 15 G HA3 -0.205 3.755 3.960 0.001 0.000 0.156 15 G C 0.512 175.412 174.900 0.001 0.000 1.017 15 G CA 0.281 45.392 45.100 0.019 0.000 0.686 15 G HN 0.475 nan 8.290 nan 0.000 0.503 16 K N 0.347 120.746 120.400 -0.002 0.000 2.026 16 K HA -0.042 4.278 4.320 0.001 0.000 0.208 16 K C 2.615 179.220 176.600 0.008 0.000 1.048 16 K CA 1.794 58.080 56.287 -0.002 0.000 0.929 16 K CB -0.213 32.291 32.500 0.006 0.000 0.713 16 K HN 0.322 nan 8.250 nan 0.000 0.439 17 S N 0.805 116.507 115.700 0.003 0.000 2.357 17 S HA -0.083 4.387 4.470 0.001 0.000 0.221 17 S C 2.189 176.752 174.600 -0.061 0.000 1.031 17 S CA 1.010 59.196 58.200 -0.023 0.000 0.982 17 S CB -0.264 62.939 63.200 0.006 0.000 0.853 17 S HN 0.424 nan 8.310 nan 0.000 0.458 18 A N 1.714 124.519 122.820 -0.025 0.000 1.903 18 A HA -0.133 4.187 4.320 0.001 0.000 0.219 18 A C 2.140 179.733 177.584 0.016 0.000 1.191 18 A CA 1.455 53.491 52.037 -0.002 0.000 0.638 18 A CB -0.935 18.121 19.000 0.093 0.000 0.823 18 A HN 0.448 nan 8.150 nan 0.000 0.451 19 L N -1.056 120.183 121.223 0.026 0.000 2.017 19 L HA -0.177 4.163 4.340 0.001 0.000 0.208 19 L C 2.860 179.798 176.870 0.112 0.000 1.073 19 L CA 1.913 56.792 54.840 0.065 0.000 0.745 19 L CB -0.774 41.303 42.059 0.030 0.000 0.894 19 L HN 0.387 nan 8.230 nan 0.000 0.432 20 T N -0.088 114.483 114.554 0.029 0.000 2.777 20 T HA -0.120 4.231 4.350 0.001 0.000 0.266 20 T C 1.881 176.335 174.700 -0.409 0.000 1.040 20 T CA 1.235 63.232 62.100 -0.173 0.000 1.141 20 T CB -0.162 68.520 68.868 -0.309 0.000 0.868 20 T HN 0.184 nan 8.240 nan 0.000 0.444 21 I N 0.979 121.313 120.570 -0.393 0.000 2.315 21 I HA -0.181 3.989 4.170 0.001 0.000 0.248 21 I C 2.775 178.715 176.117 -0.294 0.000 1.117 21 I CA 1.105 62.172 61.300 -0.387 0.000 1.404 21 I CB -0.303 37.499 38.000 -0.330 0.000 1.071 21 I HN 0.193 nan 8.210 nan 0.000 0.419 22 Q N 1.264 120.950 119.800 -0.189 0.000 2.050 22 Q HA -0.223 4.118 4.340 0.001 0.000 0.202 22 Q C 2.089 178.024 176.000 -0.108 0.000 0.980 22 Q CA 1.798 57.533 55.803 -0.114 0.000 0.840 22 Q CB -0.457 28.269 28.738 -0.019 0.000 0.898 22 Q HN 0.425 nan 8.270 nan 0.000 0.424 23 L N -0.329 120.821 121.223 -0.121 0.000 1.989 23 L HA -0.149 4.191 4.340 0.001 0.000 0.211 23 L C 2.007 178.770 176.870 -0.178 0.000 1.071 23 L CA 1.695 56.431 54.840 -0.173 0.000 0.749 23 L CB -0.438 41.392 42.059 -0.382 0.000 0.890 23 L HN 0.345 nan 8.230 nan 0.000 0.431 24 I N -1.182 119.257 120.570 -0.218 0.000 2.480 24 I HA -0.142 4.028 4.170 0.001 0.000 0.251 24 I C 2.051 178.137 176.117 -0.051 0.000 1.124 24 I CA 1.206 62.423 61.300 -0.139 0.000 1.444 24 I CB -0.933 36.979 38.000 -0.147 0.000 1.098 24 I HN 0.476 nan 8.210 nan 0.000 0.428 25 Q N -0.076 119.689 119.800 -0.059 0.000 2.280 25 Q HA 0.166 4.506 4.340 0.001 0.000 0.228 25 Q C -0.232 175.826 176.000 0.097 0.000 0.857 25 Q CA -0.120 55.710 55.803 0.045 0.000 0.939 25 Q CB 0.738 29.536 28.738 0.099 0.000 1.114 25 Q HN 0.364 nan 8.270 nan 0.000 0.514 26 N N 1.533 120.235 118.700 0.002 0.000 2.776 26 N HA -0.135 4.605 4.740 0.001 0.000 0.249 26 N C -0.873 174.714 175.510 0.128 0.000 1.111 26 N CA 1.345 54.419 53.050 0.041 0.000 0.711 26 N CB -1.616 36.901 38.487 0.050 0.000 1.065 26 N HN 0.594 nan 8.380 nan 0.000 0.556 27 H N -2.191 116.897 119.070 0.030 0.000 2.985 27 H HA 0.529 5.086 4.556 0.001 0.000 0.360 27 H C -1.370 174.031 175.328 0.122 0.000 1.221 27 H CA -0.759 55.328 56.048 0.064 0.000 1.121 27 H CB 0.954 30.741 29.762 0.042 0.000 1.854 27 H HN -0.060 nan 8.280 nan 0.000 0.551 28 F N 2.922 122.896 119.950 0.041 0.000 2.404 28 F HA 0.379 4.907 4.527 0.001 0.000 0.354 28 F C -0.503 175.325 175.800 0.047 0.000 1.122 28 F CA -0.952 57.038 58.000 -0.017 0.000 1.080 28 F CB 0.915 39.915 39.000 0.001 0.000 1.131 28 F HN 0.465 nan 8.300 nan 0.000 0.471 29 V N 3.003 122.613 119.914 -0.506 0.000 2.383 29 V HA 0.442 4.562 4.120 0.001 0.000 0.275 29 V C -0.934 174.644 176.094 -0.861 0.000 1.036 29 V CA -0.692 61.326 62.300 -0.471 0.000 0.889 29 V CB 1.071 32.762 31.823 -0.220 0.000 0.985 29 V HN 0.675 nan 8.190 nan 0.000 0.459 30 D N 4.120 124.167 120.400 -0.589 0.000 2.590 30 D HA 0.412 5.052 4.640 0.001 0.000 0.280 30 D C -0.006 176.175 176.300 -0.199 0.000 1.197 30 D CA -0.083 53.649 54.000 -0.447 0.000 0.967 30 D CB 0.478 41.125 40.800 -0.255 0.000 0.987 30 D HN 0.974 nan 8.370 nan 0.000 0.508 31 E N -1.425 118.671 120.200 -0.173 0.000 2.437 31 E HA 0.389 4.739 4.350 0.001 0.000 0.280 31 E C -1.456 175.107 176.600 -0.062 0.000 1.044 31 E CA -1.161 55.185 56.400 -0.090 0.000 0.826 31 E CB 1.348 31.003 29.700 -0.074 0.000 1.358 31 E HN 0.109 nan 8.360 nan 0.000 0.459 32 C N 2.135 121.415 119.300 -0.033 0.000 2.206 32 C HA 0.479 4.939 4.460 0.001 0.000 0.324 32 C C -1.029 173.955 174.990 -0.011 0.000 1.120 32 C CA -0.213 58.795 59.018 -0.016 0.000 1.546 32 C CB -1.185 26.551 27.740 -0.005 0.000 2.023 32 C HN 0.570 nan 8.230 nan 0.000 0.448 33 D N 5.933 126.327 120.400 -0.009 0.000 2.378 33 D HA 0.387 5.028 4.640 0.001 0.000 0.265 33 D C -2.279 174.025 176.300 0.007 0.000 1.229 33 D CA -0.963 53.036 54.000 -0.001 0.000 0.914 33 D CB 1.135 41.934 40.800 -0.002 0.000 1.140 33 D HN 0.374 nan 8.370 nan 0.000 0.516 34 P HA 0.138 nan 4.420 nan 0.000 0.264 34 P C -0.450 176.858 177.300 0.013 0.000 1.193 34 P CA 0.004 63.113 63.100 0.015 0.000 0.763 34 P CB 0.676 32.386 31.700 0.017 0.000 0.810 35 T N 2.904 117.468 114.554 0.016 0.000 2.889 35 T HA 0.237 4.588 4.350 0.001 0.000 0.291 35 T C 1.272 175.966 174.700 -0.009 0.000 0.995 35 T CA -0.221 61.883 62.100 0.007 0.000 1.092 35 T CB 0.949 69.829 68.868 0.020 0.000 0.954 35 T HN 0.118 nan 8.240 nan 0.000 0.506 36 I N 0.963 121.511 120.570 -0.036 0.000 2.834 36 I HA 0.293 4.464 4.170 0.001 0.000 0.239 36 I C 0.719 176.740 176.117 -0.160 0.000 1.073 36 I CA 0.548 61.806 61.300 -0.069 0.000 1.459 36 I CB 0.184 38.151 38.000 -0.056 0.000 1.288 36 I HN 0.687 nan 8.210 nan 0.000 0.455 37 E N -0.294 119.803 120.200 -0.172 0.000 2.363 37 E HA 0.364 4.714 4.350 0.001 0.000 0.281 37 E C -2.003 174.520 176.600 -0.128 0.000 0.953 37 E CA -0.603 55.663 56.400 -0.223 0.000 0.778 37 E CB 1.437 30.872 29.700 -0.442 0.000 1.220 37 E HN 0.099 nan 8.360 nan 0.000 0.431 38 D N 1.892 122.246 120.400 -0.077 0.000 2.927 38 D HA 0.363 5.004 4.640 0.001 0.000 0.219 38 D C -1.270 174.980 176.300 -0.083 0.000 1.248 38 D CA -0.528 53.410 54.000 -0.104 0.000 0.861 38 D CB 1.957 42.715 40.800 -0.070 0.000 1.677 38 D HN 0.455 nan 8.370 nan 0.000 0.511 39 S N 0.546 116.121 115.700 -0.209 0.000 2.566 39 S HA 0.783 5.254 4.470 0.001 0.000 0.298 39 S C -1.240 173.154 174.600 -0.343 0.000 1.083 39 S CA -0.630 57.499 58.200 -0.117 0.000 0.978 39 S CB 1.651 64.820 63.200 -0.052 0.000 1.073 39 S HN 0.395 nan 8.310 nan 0.000 0.491 40 Y N -0.135 120.144 120.300 -0.035 0.000 2.457 40 Y HA 0.627 5.178 4.550 0.001 0.000 0.343 40 Y C 0.159 176.031 175.900 -0.047 0.000 0.994 40 Y CA -0.832 57.242 58.100 -0.045 0.000 1.031 40 Y CB 2.266 40.687 38.460 -0.064 0.000 1.246 40 Y HN 0.637 nan 8.280 nan 0.000 0.449 41 R N 2.503 123.056 120.500 0.088 0.000 2.538 41 R HA 0.582 4.922 4.340 0.001 0.000 0.292 41 R C -1.384 174.936 176.300 0.033 0.000 1.008 41 R CA -1.046 55.079 56.100 0.042 0.000 0.896 41 R CB 2.632 32.940 30.300 0.013 0.000 1.187 41 R HN 0.574 nan 8.270 nan 0.000 0.440 42 K N 1.966 122.377 120.400 0.018 0.000 2.498 42 K HA 0.169 4.490 4.320 0.001 0.000 0.254 42 K C -1.414 175.192 176.600 0.010 0.000 0.933 42 K CA -0.668 55.627 56.287 0.013 0.000 0.806 42 K CB 2.596 35.098 32.500 0.005 0.000 1.301 42 K HN 0.525 nan 8.250 nan 0.000 0.432 43 Q N 3.137 122.944 119.800 0.011 0.000 2.288 43 Q HA 0.390 4.730 4.340 0.001 0.000 0.258 43 Q C -0.747 175.260 176.000 0.013 0.000 0.957 43 Q CA -0.539 55.270 55.803 0.010 0.000 0.919 43 Q CB 0.978 29.721 28.738 0.008 0.000 1.185 43 Q HN 0.468 nan 8.270 nan 0.000 0.408 44 V N 0.580 120.496 119.914 0.004 0.000 3.182 44 V HA 0.729 4.850 4.120 0.001 0.000 0.308 44 V C -1.045 175.029 176.094 -0.033 0.000 1.240 44 V CA -0.998 61.306 62.300 0.008 0.000 1.063 44 V CB 1.984 33.831 31.823 0.039 0.000 1.076 44 V HN 0.467 nan 8.190 nan 0.000 0.446 45 V N 2.003 121.903 119.914 -0.024 0.000 2.417 45 V HA 0.605 4.725 4.120 0.001 0.000 0.291 45 V C -0.411 175.598 176.094 -0.142 0.000 1.024 45 V CA -0.231 62.038 62.300 -0.053 0.000 0.861 45 V CB 1.246 33.071 31.823 0.002 0.000 0.985 45 V HN 0.738 nan 8.190 nan 0.000 0.436 46 I N 3.804 124.244 120.570 -0.217 0.000 2.476 46 I HA 0.409 4.580 4.170 0.001 0.000 0.281 46 I C -0.308 175.732 176.117 -0.129 0.000 1.040 46 I CA -0.536 60.576 61.300 -0.314 0.000 1.094 46 I CB 1.717 39.368 38.000 -0.582 0.000 1.219 46 I HN 0.607 nan 8.210 nan 0.000 0.450 47 D N 5.047 125.417 120.400 -0.050 0.000 2.751 47 D HA -0.215 4.426 4.640 0.001 0.000 0.233 47 D C 1.178 177.471 176.300 -0.011 0.000 1.149 47 D CA 1.621 55.613 54.000 -0.015 0.000 0.682 47 D CB -0.928 39.862 40.800 -0.016 0.000 1.068 47 D HN 1.176 nan 8.370 nan 0.000 0.429 48 G N 0.209 109.002 108.800 -0.011 0.000 2.176 48 G HA2 -0.353 3.608 3.960 0.001 0.000 0.253 48 G HA3 -0.353 3.608 3.960 0.001 0.000 0.253 48 G C 0.052 174.950 174.900 -0.004 0.000 0.979 48 G CA 0.470 45.568 45.100 -0.003 0.000 0.641 48 G HN 0.600 nan 8.290 nan 0.000 0.530 49 E N 1.449 121.642 120.200 -0.012 0.000 2.115 49 E HA 0.503 4.854 4.350 0.001 0.000 0.282 49 E C -0.029 176.568 176.600 -0.005 0.000 0.987 49 E CA -0.295 56.107 56.400 0.003 0.000 0.797 49 E CB 0.425 30.139 29.700 0.024 0.000 1.086 49 E HN 0.119 nan 8.360 nan 0.000 0.397 50 T N 4.314 118.870 114.554 0.003 0.000 2.851 50 T HA 0.287 4.638 4.350 0.001 0.000 0.298 50 T C -0.129 174.582 174.700 0.018 0.000 0.977 50 T CA -0.371 61.730 62.100 0.002 0.000 1.126 50 T CB -0.157 68.712 68.868 0.002 0.000 0.916 50 T HN 0.648 nan 8.240 nan 0.000 0.529 51 C N 2.482 121.796 119.300 0.024 0.000 3.332 51 C HA 0.803 5.263 4.460 0.001 0.000 0.329 51 C C -1.252 173.764 174.990 0.043 0.000 1.434 51 C CA -1.373 57.680 59.018 0.057 0.000 1.314 51 C CB 0.155 28.017 27.740 0.204 0.000 1.664 51 C HN 0.774 nan 8.230 nan 0.000 0.457 52 L N 1.371 122.622 121.223 0.046 0.000 2.329 52 L HA 0.643 4.983 4.340 0.001 0.000 0.279 52 L C -0.552 176.365 176.870 0.079 0.000 1.014 52 L CA -0.582 54.279 54.840 0.035 0.000 0.814 52 L CB 1.512 43.573 42.059 0.002 0.000 1.257 52 L HN 0.593 nan 8.230 nan 0.000 0.424 53 L N 2.834 124.088 121.223 0.053 0.000 2.289 53 L HA 0.388 4.729 4.340 0.001 0.000 0.285 53 L C -0.382 176.508 176.870 0.033 0.000 1.049 53 L CA -0.273 54.600 54.840 0.055 0.000 0.804 53 L CB 1.258 43.313 42.059 -0.006 0.000 1.195 53 L HN 0.558 nan 8.230 nan 0.000 0.428 54 D N 5.467 125.891 120.400 0.041 0.000 2.461 54 D HA 0.419 5.060 4.640 0.001 0.000 0.240 54 D C -0.839 175.481 176.300 0.034 0.000 1.094 54 D CA -0.280 53.737 54.000 0.029 0.000 0.868 54 D CB 1.020 41.829 40.800 0.015 0.000 1.062 54 D HN 0.319 nan 8.370 nan 0.000 0.530 55 I N 3.270 123.873 120.570 0.054 0.000 2.433 55 I HA 0.304 4.475 4.170 0.001 0.000 0.292 55 I C -0.559 175.627 176.117 0.116 0.000 1.001 55 I CA -1.131 60.213 61.300 0.072 0.000 1.119 55 I CB 2.213 40.235 38.000 0.038 0.000 1.289 55 I HN 0.189 nan 8.210 nan 0.000 0.438 56 L N 5.735 127.010 121.223 0.087 0.000 2.298 56 L HA 0.423 4.764 4.340 0.001 0.000 0.284 56 L C -0.682 176.250 176.870 0.103 0.000 1.013 56 L CA -0.104 54.786 54.840 0.084 0.000 0.824 56 L CB 1.202 43.293 42.059 0.053 0.000 1.221 56 L HN 0.449 nan 8.230 nan 0.000 0.418 57 D N 3.061 123.537 120.400 0.127 0.000 2.396 57 D HA 0.304 4.944 4.640 0.001 0.000 0.225 57 D C 0.121 176.457 176.300 0.060 0.000 1.121 57 D CA -0.093 53.977 54.000 0.117 0.000 0.853 57 D CB 0.871 41.788 40.800 0.195 0.000 1.043 57 D HN 0.646 nan 8.370 nan 0.000 0.500 58 T N 0.596 115.186 114.554 0.060 0.000 2.814 58 T HA 0.739 5.089 4.350 0.001 0.000 0.284 58 T C 0.406 175.135 174.700 0.049 0.000 0.998 58 T CA -0.859 61.271 62.100 0.049 0.000 0.935 58 T CB 1.147 70.088 68.868 0.122 0.000 1.167 58 T HN 0.343 nan 8.240 nan 0.000 0.545 59 A N -0.109 122.750 122.820 0.065 0.000 2.295 59 A HA 0.734 5.055 4.320 0.001 0.000 0.318 59 A C 0.876 178.543 177.584 0.139 0.000 1.134 59 A CA -0.427 51.659 52.037 0.082 0.000 0.827 59 A CB -0.024 19.021 19.000 0.075 0.000 1.136 59 A HN 1.266 nan 8.150 nan 0.000 0.493 60 G N -0.199 108.684 108.800 0.138 0.000 2.554 60 G HA2 0.288 4.249 3.960 0.001 0.000 0.238 60 G HA3 0.288 4.249 3.960 0.001 0.000 0.238 60 G C 0.583 175.616 174.900 0.222 0.000 1.259 60 G CA 0.100 45.327 45.100 0.212 0.000 0.843 60 G HN 0.894 nan 8.290 nan 0.000 0.582 61 Q N -0.065 119.905 119.800 0.283 0.000 1.867 61 Q HA -0.292 4.049 4.340 0.001 0.000 0.243 61 Q C 1.764 177.830 176.000 0.111 0.000 1.036 61 Q CA 2.543 58.440 55.803 0.156 0.000 0.889 61 Q CB -0.146 28.610 28.738 0.030 0.000 0.983 61 Q HN 0.828 nan 8.270 nan 0.000 0.418 62 E N -0.987 119.265 120.200 0.088 0.000 4.205 62 E HA -0.243 4.108 4.350 0.001 0.000 0.310 62 E C -1.024 175.607 176.600 0.052 0.000 0.654 62 E CA 2.087 58.526 56.400 0.065 0.000 1.279 62 E CB -0.429 29.311 29.700 0.067 0.000 1.720 62 E HN 0.559 nan 8.360 nan 0.000 0.403 63 E N -3.035 117.200 120.200 0.058 0.000 2.553 63 E HA 0.025 4.375 4.350 0.001 0.000 0.296 63 E C -1.368 175.277 176.600 0.076 0.000 1.233 63 E CA -0.054 56.380 56.400 0.056 0.000 1.103 63 E CB -0.374 29.354 29.700 0.047 0.000 1.142 63 E HN 0.137 nan 8.360 nan 0.000 0.407 64 Y N 2.437 122.726 120.300 -0.018 0.000 2.597 64 Y HA 0.305 4.856 4.550 0.001 0.000 0.336 64 Y C -0.082 175.818 175.900 -0.001 0.000 1.216 64 Y CA 1.221 59.315 58.100 -0.011 0.000 1.463 64 Y CB 0.613 39.051 38.460 -0.036 0.000 1.303 64 Y HN 0.487 nan 8.280 nan 0.000 0.576 65 S N 3.452 118.640 115.700 -0.854 0.000 2.607 65 S HA 0.705 5.175 4.470 0.001 0.000 0.273 65 S C 0.251 174.306 174.600 -0.908 0.000 1.148 65 S CA -0.571 57.205 58.200 -0.706 0.000 0.833 65 S CB 1.126 64.153 63.200 -0.289 0.000 1.130 65 S HN 1.079 nan 8.310 nan 0.000 0.470 66 A N 1.312 123.818 122.820 -0.523 0.000 1.908 66 A HA -0.059 4.262 4.320 0.001 0.000 0.218 66 A C 2.099 179.477 177.584 -0.343 0.000 1.181 66 A CA 2.178 54.019 52.037 -0.328 0.000 0.627 66 A CB -1.041 17.865 19.000 -0.156 0.000 0.818 66 A HN 1.003 nan 8.150 nan 0.000 0.445 67 M N -0.086 119.305 119.600 -0.348 0.000 2.080 67 M HA -0.153 4.328 4.480 0.001 0.000 0.260 67 M C 2.124 177.859 176.300 -0.943 0.000 1.068 67 M CA 2.248 57.252 55.300 -0.494 0.000 1.109 67 M CB -0.478 31.959 32.600 -0.272 0.000 1.342 67 M HN 0.466 nan 8.290 nan 0.000 0.405 68 R N -0.401 119.773 120.500 -0.544 0.000 2.096 68 R HA -0.197 4.144 4.340 0.001 0.000 0.235 68 R C 2.060 178.235 176.300 -0.209 0.000 1.127 68 R CA 1.979 57.933 56.100 -0.243 0.000 0.968 68 R CB -0.744 29.562 30.300 0.010 0.000 0.861 68 R HN 0.567 nan 8.270 nan 0.000 0.440 69 D N 0.332 120.568 120.400 -0.273 0.000 2.117 69 D HA -0.195 4.445 4.640 0.001 0.000 0.197 69 D C 1.607 177.858 176.300 -0.082 0.000 0.987 69 D CA 1.420 55.377 54.000 -0.072 0.000 0.829 69 D CB 0.042 40.829 40.800 -0.023 0.000 0.961 69 D HN 0.405 nan 8.370 nan 0.000 0.460 70 Q N -1.059 118.594 119.800 -0.245 0.000 2.124 70 Q HA -0.180 4.160 4.340 0.001 0.000 0.202 70 Q C 2.190 178.138 176.000 -0.088 0.000 0.977 70 Q CA 1.548 57.238 55.803 -0.188 0.000 0.850 70 Q CB -0.208 28.375 28.738 -0.259 0.000 0.901 70 Q HN 0.575 nan 8.270 nan 0.000 0.429 71 Y N -0.919 119.408 120.300 0.045 0.000 2.243 71 Y HA -0.038 4.512 4.550 0.001 0.000 0.293 71 Y C 2.120 178.077 175.900 0.095 0.000 1.124 71 Y CA 0.476 58.611 58.100 0.059 0.000 1.159 71 Y CB -0.169 38.325 38.460 0.056 0.000 1.008 71 Y HN 0.027 nan 8.280 nan 0.000 0.527 72 M N 0.805 120.577 119.600 0.287 0.000 2.506 72 M HA -0.011 4.469 4.480 0.001 0.000 0.260 72 M C 2.054 178.537 176.300 0.305 0.000 1.104 72 M CA 0.896 56.389 55.300 0.321 0.000 1.112 72 M CB -0.191 32.635 32.600 0.377 0.000 1.401 72 M HN 0.336 nan 8.290 nan 0.000 0.473 73 R N 0.353 120.976 120.500 0.203 0.000 2.237 73 R HA -0.057 4.283 4.340 0.001 0.000 0.219 73 R C 1.659 178.056 176.300 0.161 0.000 1.080 73 R CA 1.776 57.980 56.100 0.173 0.000 0.995 73 R CB -1.074 29.289 30.300 0.104 0.000 0.875 73 R HN 0.314 nan 8.270 nan 0.000 0.462 74 T N -2.530 112.108 114.554 0.140 0.000 3.100 74 T HA 0.173 4.523 4.350 0.001 0.000 0.253 74 T C 1.024 175.772 174.700 0.080 0.000 1.118 74 T CA 0.001 62.160 62.100 0.098 0.000 1.058 74 T CB 0.158 69.068 68.868 0.071 0.000 0.953 74 T HN 0.319 nan 8.240 nan 0.000 0.515 75 G N 0.477 109.335 108.800 0.096 0.000 2.491 75 G HA2 0.303 4.264 3.960 0.001 0.000 0.242 75 G HA3 0.303 4.264 3.960 0.001 0.000 0.242 75 G C 0.300 175.180 174.900 -0.032 0.000 1.266 75 G CA -0.447 44.596 45.100 -0.094 0.000 0.844 75 G HN 0.435 nan 8.290 nan 0.000 0.571 76 E N 0.626 120.762 120.200 -0.106 0.000 2.127 76 E HA 0.163 4.514 4.350 0.001 0.000 0.191 76 E C 1.314 177.907 176.600 -0.011 0.000 0.964 76 E CA 0.526 56.926 56.400 0.000 0.000 0.832 76 E CB 0.479 30.198 29.700 0.031 0.000 0.790 76 E HN 0.552 nan 8.360 nan 0.000 0.465 77 G N -0.052 108.629 108.800 -0.197 0.000 2.612 77 G HA2 0.558 4.519 3.960 0.001 0.000 0.298 77 G HA3 0.558 4.519 3.960 0.001 0.000 0.298 77 G C -1.454 173.194 174.900 -0.420 0.000 1.336 77 G CA -0.619 44.409 45.100 -0.121 0.000 0.953 77 G HN -0.036 nan 8.290 nan 0.000 0.482 78 F N 0.240 120.203 119.950 0.022 0.000 2.518 78 F HA 0.472 4.999 4.527 0.001 0.000 0.323 78 F C -0.230 175.571 175.800 0.003 0.000 1.129 78 F CA -0.795 57.221 58.000 0.027 0.000 0.920 78 F CB 2.630 41.648 39.000 0.030 0.000 1.160 78 F HN 0.315 nan 8.300 nan 0.000 0.440 79 L N 4.275 125.551 121.223 0.089 0.000 2.262 79 L HA 0.500 4.840 4.340 0.001 0.000 0.288 79 L C -0.988 175.890 176.870 0.014 0.000 1.035 79 L CA -0.101 54.730 54.840 -0.014 0.000 0.820 79 L CB 0.303 42.257 42.059 -0.174 0.000 1.204 79 L HN 0.716 nan 8.230 nan 0.000 0.424 80 C N 5.237 124.566 119.300 0.048 0.000 2.200 80 C HA 0.516 4.976 4.460 0.001 0.000 0.328 80 C C 0.204 175.231 174.990 0.061 0.000 1.148 80 C CA -1.009 58.039 59.018 0.050 0.000 1.624 80 C CB -0.191 27.618 27.740 0.115 0.000 2.167 80 C HN 0.518 nan 8.230 nan 0.000 0.484 81 V N 5.176 125.082 119.914 -0.012 0.000 2.427 81 V HA 0.625 4.746 4.120 0.001 0.000 0.286 81 V C -0.053 176.107 176.094 0.110 0.000 1.034 81 V CA -0.269 62.025 62.300 -0.011 0.000 0.893 81 V CB 0.852 32.623 31.823 -0.087 0.000 0.982 81 V HN 0.770 nan 8.190 nan 0.000 0.452 82 F N 2.361 122.343 119.950 0.052 0.000 2.654 82 F HA 1.003 5.530 4.527 0.001 0.000 0.334 82 F C -0.129 175.713 175.800 0.069 0.000 1.078 82 F CA -1.355 56.698 58.000 0.088 0.000 0.986 82 F CB 1.628 40.741 39.000 0.187 0.000 1.362 82 F HN 0.551 nan 8.300 nan 0.000 0.498 83 A N 1.310 124.208 122.820 0.129 0.000 2.342 83 A HA 0.586 4.906 4.320 0.001 0.000 0.323 83 A C 0.504 178.182 177.584 0.158 0.000 1.125 83 A CA -0.683 51.345 52.037 -0.015 0.000 0.785 83 A CB 0.619 19.646 19.000 0.045 0.000 1.221 83 A HN 1.113 nan 8.150 nan 0.000 0.463 84 I N 0.128 120.703 120.570 0.008 0.000 3.176 84 I HA -0.025 4.146 4.170 0.001 0.000 0.275 84 I C 0.958 177.126 176.117 0.085 0.000 1.298 84 I CA 1.204 62.571 61.300 0.112 0.000 1.445 84 I CB -0.261 37.748 38.000 0.016 0.000 1.075 84 I HN 0.572 nan 8.210 nan 0.000 0.482 85 N N 1.130 119.872 118.700 0.072 0.000 2.238 85 N HA 0.031 4.772 4.740 0.001 0.000 0.222 85 N C -0.358 175.200 175.510 0.080 0.000 1.133 85 N CA -0.131 52.953 53.050 0.057 0.000 0.854 85 N CB -0.221 38.288 38.487 0.036 0.000 1.041 85 N HN 0.370 nan 8.380 nan 0.000 0.510 86 N N -0.077 118.698 118.700 0.126 0.000 2.621 86 N HA 0.172 4.912 4.740 0.001 0.000 0.271 86 N C -0.184 175.430 175.510 0.172 0.000 1.181 86 N CA -0.160 52.970 53.050 0.134 0.000 0.805 86 N CB 1.161 39.730 38.487 0.137 0.000 1.351 86 N HN -0.117 nan 8.380 nan 0.000 0.539 87 T N 1.424 116.058 114.554 0.132 0.000 2.788 87 T HA -0.143 4.207 4.350 0.001 0.000 0.268 87 T C 1.575 176.377 174.700 0.171 0.000 1.044 87 T CA 1.302 63.494 62.100 0.153 0.000 1.139 87 T CB 0.140 69.072 68.868 0.107 0.000 0.867 87 T HN 0.412 nan 8.240 nan 0.000 0.454 88 K N 2.105 122.584 120.400 0.133 0.000 2.063 88 K HA -0.103 4.218 4.320 0.001 0.000 0.208 88 K C 2.442 179.129 176.600 0.144 0.000 1.048 88 K CA 1.939 58.296 56.287 0.116 0.000 0.928 88 K CB -0.640 31.918 32.500 0.097 0.000 0.713 88 K HN 0.409 nan 8.250 nan 0.000 0.442 89 S N -0.513 115.301 115.700 0.191 0.000 2.399 89 S HA -0.168 4.303 4.470 0.001 0.000 0.231 89 S C 2.078 176.827 174.600 0.248 0.000 1.022 89 S CA 1.004 59.349 58.200 0.242 0.000 0.983 89 S CB -0.852 62.518 63.200 0.283 0.000 0.803 89 S HN 0.414 nan 8.310 nan 0.000 0.480 90 F N 2.443 122.387 119.950 -0.011 0.000 2.084 90 F HA -0.029 4.499 4.527 0.001 0.000 0.296 90 F C 2.481 178.162 175.800 -0.199 0.000 1.111 90 F CA 1.717 59.501 58.000 -0.360 0.000 1.224 90 F CB -0.200 38.499 39.000 -0.502 0.000 0.991 90 F HN 0.185 nan 8.300 nan 0.000 0.471 91 E N -0.077 120.040 120.200 -0.138 0.000 2.209 91 E HA -0.240 4.110 4.350 0.001 0.000 0.196 91 E C 1.493 178.065 176.600 -0.046 0.000 0.993 91 E CA 1.328 57.651 56.400 -0.128 0.000 0.819 91 E CB -0.207 29.496 29.700 0.006 0.000 0.745 91 E HN 0.481 nan 8.360 nan 0.000 0.477 92 D N 0.353 120.765 120.400 0.020 0.000 2.277 92 D HA -0.071 4.570 4.640 0.001 0.000 0.208 92 D C 1.790 178.203 176.300 0.188 0.000 0.962 92 D CA 0.361 54.429 54.000 0.113 0.000 0.865 92 D CB 0.049 40.993 40.800 0.241 0.000 0.939 92 D HN 0.138 nan 8.370 nan 0.000 0.510 93 I N 0.912 121.530 120.570 0.080 0.000 2.248 93 I HA -0.271 3.900 4.170 0.001 0.000 0.248 93 I C 1.931 178.093 176.117 0.075 0.000 1.107 93 I CA 1.377 62.740 61.300 0.105 0.000 1.373 93 I CB -1.044 36.913 38.000 -0.072 0.000 1.055 93 I HN 0.173 nan 8.210 nan 0.000 0.418 94 H N 0.368 119.466 119.070 0.047 0.000 2.353 94 H HA -0.203 4.354 4.556 0.001 0.000 0.298 94 H C 2.387 177.699 175.328 -0.026 0.000 1.103 94 H CA 1.688 57.761 56.048 0.042 0.000 1.293 94 H CB -0.055 29.702 29.762 -0.008 0.000 1.372 94 H HN 0.410 nan 8.280 nan 0.000 0.501 95 Q N -0.428 119.410 119.800 0.064 0.000 2.050 95 Q HA -0.178 4.163 4.340 0.001 0.000 0.202 95 Q C 1.783 177.704 176.000 -0.133 0.000 0.980 95 Q CA 1.622 57.371 55.803 -0.090 0.000 0.840 95 Q CB -0.094 28.527 28.738 -0.195 0.000 0.898 95 Q HN 0.563 nan 8.270 nan 0.000 0.424 96 Y N 0.289 120.587 120.300 -0.004 0.000 2.114 96 Y HA -0.240 4.310 4.550 0.001 0.000 0.284 96 Y C 2.558 178.402 175.900 -0.093 0.000 1.143 96 Y CA 1.577 59.664 58.100 -0.021 0.000 1.135 96 Y CB -0.366 38.107 38.460 0.021 0.000 0.980 96 Y HN 0.056 nan 8.280 nan 0.000 0.499 97 R N 0.748 121.282 120.500 0.057 0.000 2.136 97 R HA -0.298 4.042 4.340 0.001 0.000 0.242 97 R C 2.294 178.501 176.300 -0.155 0.000 1.131 97 R CA 2.363 58.385 56.100 -0.130 0.000 0.937 97 R CB -0.525 29.572 30.300 -0.338 0.000 0.863 97 R HN 0.470 nan 8.270 nan 0.000 0.435 98 E N -0.012 120.114 120.200 -0.123 0.000 2.058 98 E HA -0.268 4.082 4.350 0.001 0.000 0.194 98 E C 2.090 178.604 176.600 -0.144 0.000 0.997 98 E CA 1.596 57.918 56.400 -0.130 0.000 0.801 98 E CB -0.045 29.591 29.700 -0.106 0.000 0.746 98 E HN 0.547 nan 8.360 nan 0.000 0.450 99 Q N 0.007 119.727 119.800 -0.134 0.000 2.084 99 Q HA -0.156 4.185 4.340 0.001 0.000 0.202 99 Q C 2.398 178.317 176.000 -0.134 0.000 0.978 99 Q CA 1.407 57.127 55.803 -0.138 0.000 0.844 99 Q CB -0.058 28.630 28.738 -0.084 0.000 0.898 99 Q HN 0.398 nan 8.270 nan 0.000 0.426 100 I N 0.575 121.038 120.570 -0.178 0.000 2.226 100 I HA -0.303 3.868 4.170 0.001 0.000 0.245 100 I C 2.157 178.101 176.117 -0.288 0.000 1.100 100 I CA 1.269 62.351 61.300 -0.365 0.000 1.374 100 I CB -0.137 37.481 38.000 -0.636 0.000 1.057 100 I HN 0.096 nan 8.210 nan 0.000 0.413 101 K N 0.429 120.701 120.400 -0.212 0.000 2.097 101 K HA -0.135 4.185 4.320 0.001 0.000 0.206 101 K C 2.269 178.801 176.600 -0.113 0.000 1.049 101 K CA 1.241 57.439 56.287 -0.149 0.000 0.933 101 K CB -0.125 32.296 32.500 -0.132 0.000 0.717 101 K HN 0.279 nan 8.250 nan 0.000 0.442 102 R N 0.355 120.779 120.500 -0.125 0.000 2.075 102 R HA -0.062 4.279 4.340 0.001 0.000 0.232 102 R C 2.317 178.571 176.300 -0.076 0.000 1.126 102 R CA 1.007 57.039 56.100 -0.113 0.000 0.963 102 R CB -0.435 29.763 30.300 -0.170 0.000 0.858 102 R HN -0.024 nan 8.270 nan 0.000 0.435 103 V N 1.582 121.458 119.914 -0.064 0.000 2.343 103 V HA -0.223 3.898 4.120 0.001 0.000 0.247 103 V C 1.896 178.000 176.094 0.017 0.000 1.051 103 V CA 1.660 63.968 62.300 0.013 0.000 1.036 103 V CB -0.250 31.608 31.823 0.058 0.000 0.654 103 V HN 0.219 nan 8.190 nan 0.000 0.451 104 K N -1.003 119.387 120.400 -0.017 0.000 2.393 104 K HA 0.069 4.390 4.320 0.001 0.000 0.193 104 K C 0.521 177.129 176.600 0.013 0.000 1.026 104 K CA 0.022 56.323 56.287 0.022 0.000 1.064 104 K CB -0.338 32.175 32.500 0.023 0.000 0.833 104 K HN 0.427 nan 8.250 nan 0.000 0.521 105 D N 1.597 121.990 120.400 -0.011 0.000 2.735 105 D HA -0.157 4.483 4.640 0.001 0.000 0.235 105 D C -1.046 175.252 176.300 -0.003 0.000 1.175 105 D CA 0.805 54.798 54.000 -0.012 0.000 0.683 105 D CB -0.702 40.097 40.800 -0.001 0.000 1.008 105 D HN 0.154 nan 8.370 nan 0.000 0.416 106 S N 0.135 115.828 115.700 -0.011 0.000 2.536 106 S HA 0.344 4.814 4.470 0.001 0.000 0.271 106 S C 0.317 174.913 174.600 -0.007 0.000 1.134 106 S CA -0.420 57.783 58.200 0.005 0.000 0.897 106 S CB 1.560 64.777 63.200 0.028 0.000 1.094 106 S HN 0.097 nan 8.310 nan 0.000 0.473 107 D N 1.750 122.154 120.400 0.007 0.000 2.340 107 D HA 0.185 4.826 4.640 0.001 0.000 0.220 107 D C -0.163 176.154 176.300 0.028 0.000 1.039 107 D CA 0.215 54.217 54.000 0.004 0.000 0.866 107 D CB -0.029 40.774 40.800 0.006 0.000 0.913 107 D HN 0.439 nan 8.370 nan 0.000 0.523 108 D N 0.137 120.573 120.400 0.058 0.000 2.375 108 D HA 0.251 4.892 4.640 0.001 0.000 0.241 108 D C -1.643 174.741 176.300 0.141 0.000 1.361 108 D CA -0.536 53.540 54.000 0.127 0.000 0.995 108 D CB 1.510 42.409 40.800 0.166 0.000 1.312 108 D HN -0.246 nan 8.370 nan 0.000 0.576 109 V N 4.720 124.674 119.914 0.066 0.000 2.448 109 V HA 0.539 4.659 4.120 0.001 0.000 0.295 109 V C -2.027 174.010 176.094 -0.095 0.000 1.025 109 V CA -1.865 60.445 62.300 0.017 0.000 0.859 109 V CB 1.843 33.665 31.823 -0.002 0.000 0.988 109 V HN 0.463 nan 8.190 nan 0.000 0.431 110 P HA 0.242 nan 4.420 nan 0.000 0.263 110 P C -0.558 176.733 177.300 -0.015 0.000 1.195 110 P CA 0.383 63.257 63.100 -0.377 0.000 0.762 110 P CB 0.311 31.826 31.700 -0.309 0.000 0.799 111 M N 2.811 122.417 119.600 0.010 0.000 2.534 111 M HA 0.511 4.992 4.480 0.001 0.000 0.280 111 M C -2.024 174.335 176.300 0.098 0.000 1.217 111 M CA -0.788 54.573 55.300 0.100 0.000 0.893 111 M CB 2.125 34.783 32.600 0.096 0.000 1.730 111 M HN -0.027 nan 8.290 nan 0.000 0.483 112 V N 2.850 122.827 119.914 0.105 0.000 3.012 112 V HA 0.557 4.677 4.120 0.001 0.000 0.307 112 V C -1.543 174.631 176.094 0.134 0.000 1.166 112 V CA -0.838 61.524 62.300 0.104 0.000 0.974 112 V CB 2.246 34.092 31.823 0.038 0.000 1.040 112 V HN 0.779 nan 8.190 nan 0.000 0.428 113 L N 4.352 125.701 121.223 0.210 0.000 2.295 113 L HA 0.784 5.124 4.340 0.001 0.000 0.285 113 L C -0.682 176.353 176.870 0.274 0.000 1.035 113 L CA 0.112 55.136 54.840 0.307 0.000 0.806 113 L CB 1.624 43.935 42.059 0.420 0.000 1.214 113 L HN 0.456 nan 8.230 nan 0.000 0.426 114 V N 4.372 124.385 119.914 0.165 0.000 2.487 114 V HA 0.663 4.784 4.120 0.001 0.000 0.298 114 V C 0.396 176.364 176.094 -0.210 0.000 1.028 114 V CA -0.424 61.833 62.300 -0.071 0.000 0.860 114 V CB 1.555 33.266 31.823 -0.187 0.000 0.991 114 V HN 0.906 nan 8.190 nan 0.000 0.427 115 G N 3.046 111.633 108.800 -0.355 0.000 2.468 115 G HA2 0.444 4.404 3.960 0.001 0.000 0.320 115 G HA3 0.444 4.404 3.960 0.001 0.000 0.320 115 G C -0.506 174.088 174.900 -0.510 0.000 1.137 115 G CA -0.362 44.240 45.100 -0.829 0.000 0.984 115 G HN 0.618 nan 8.290 nan 0.000 0.462 116 N N 1.163 119.577 118.700 -0.477 0.000 2.476 116 N HA 0.386 5.126 4.740 0.001 0.000 0.276 116 N C 0.504 175.896 175.510 -0.196 0.000 1.204 116 N CA -0.565 52.322 53.050 -0.271 0.000 0.974 116 N CB 0.613 38.980 38.487 -0.200 0.000 1.204 116 N HN 0.485 nan 8.380 nan 0.000 0.543 117 K N -0.691 119.625 120.400 -0.140 0.000 3.263 117 K HA -0.128 4.192 4.320 0.001 0.000 0.277 117 K C -0.068 176.470 176.600 -0.105 0.000 1.207 117 K CA 0.499 56.725 56.287 -0.100 0.000 0.818 117 K CB -2.161 30.308 32.500 -0.052 0.000 1.313 117 K HN 0.392 nan 8.250 nan 0.000 0.512 118 S N 1.157 116.782 115.700 -0.126 0.000 2.515 118 S HA -0.114 4.357 4.470 0.001 0.000 0.231 118 S C 1.542 176.085 174.600 -0.096 0.000 0.987 118 S CA 1.244 59.379 58.200 -0.108 0.000 0.936 118 S CB -0.118 63.011 63.200 -0.120 0.000 0.766 118 S HN 0.551 nan 8.310 nan 0.000 0.528 119 D N 1.189 121.522 120.400 -0.112 0.000 2.219 119 D HA -0.085 4.556 4.640 0.001 0.000 0.205 119 D C 0.525 176.782 176.300 -0.072 0.000 0.970 119 D CA 0.436 54.374 54.000 -0.103 0.000 0.851 119 D CB -0.203 40.511 40.800 -0.144 0.000 0.943 119 D HN 0.335 nan 8.370 nan 0.000 0.488 120 L N 1.115 122.301 121.223 -0.061 0.000 2.349 120 L HA 0.419 4.759 4.340 0.001 0.000 0.275 120 L C 0.896 177.749 176.870 -0.029 0.000 1.115 120 L CA -0.754 54.064 54.840 -0.036 0.000 0.820 120 L CB 1.353 43.399 42.059 -0.022 0.000 1.135 120 L HN 0.000 nan 8.230 nan 0.000 0.445 121 A N 3.156 125.963 122.820 -0.021 0.000 2.257 121 A HA 0.682 5.003 4.320 0.001 0.000 0.290 121 A C 0.827 178.406 177.584 -0.009 0.000 1.201 121 A CA 0.142 52.169 52.037 -0.016 0.000 0.863 121 A CB 0.279 19.270 19.000 -0.014 0.000 1.256 121 A HN 1.267 nan 8.150 nan 0.000 0.506 122 A N -0.217 122.598 122.820 -0.008 0.000 2.519 122 A HA -0.130 4.191 4.320 0.001 0.000 0.297 122 A C 0.608 178.192 177.584 -0.001 0.000 1.472 122 A CA 1.198 53.233 52.037 -0.003 0.000 0.739 122 A CB -1.994 17.006 19.000 0.000 0.000 1.096 122 A HN 1.415 nan 8.150 nan 0.000 0.414 123 R N -0.454 120.043 120.500 -0.005 0.000 2.694 123 R HA 0.421 4.761 4.340 0.001 0.000 0.268 123 R C 0.889 177.186 176.300 -0.004 0.000 1.061 123 R CA 0.467 56.566 56.100 -0.002 0.000 1.133 123 R CB 0.052 30.348 30.300 -0.007 0.000 1.020 123 R HN 0.946 nan 8.270 nan 0.000 0.475 124 T N -2.264 112.291 114.554 0.002 0.000 3.023 124 T HA 0.187 4.537 4.350 0.001 0.000 0.253 124 T C 0.215 174.891 174.700 -0.040 0.000 1.038 124 T CA -0.360 61.739 62.100 -0.003 0.000 0.962 124 T CB 0.424 69.305 68.868 0.021 0.000 1.018 124 T HN 0.284 nan 8.240 nan 0.000 0.521 125 V N 2.706 122.575 119.914 -0.074 0.000 2.409 125 V HA 0.442 4.563 4.120 0.001 0.000 0.290 125 V C -0.552 175.442 176.094 -0.166 0.000 1.017 125 V CA -1.132 61.031 62.300 -0.229 0.000 0.841 125 V CB 1.672 33.225 31.823 -0.450 0.000 1.003 125 V HN 0.288 nan 8.190 nan 0.000 0.426 126 E N 1.836 121.937 120.200 -0.166 0.000 2.373 126 E HA 0.221 4.572 4.350 0.001 0.000 0.263 126 E C 1.166 177.704 176.600 -0.104 0.000 1.073 126 E CA -0.074 56.268 56.400 -0.096 0.000 0.894 126 E CB 1.545 31.203 29.700 -0.070 0.000 1.008 126 E HN 0.546 nan 8.360 nan 0.000 0.420 127 S N 1.755 117.441 115.700 -0.024 0.000 2.382 127 S HA -0.180 4.291 4.470 0.001 0.000 0.228 127 S C 1.747 176.322 174.600 -0.042 0.000 1.027 127 S CA 1.107 59.327 58.200 0.033 0.000 0.991 127 S CB 0.015 63.273 63.200 0.095 0.000 0.823 127 S HN 0.437 nan 8.310 nan 0.000 0.469 128 R N 0.765 121.241 120.500 -0.040 0.000 2.112 128 R HA -0.208 4.133 4.340 0.001 0.000 0.242 128 R C 2.257 178.507 176.300 -0.083 0.000 1.137 128 R CA 2.301 58.372 56.100 -0.049 0.000 0.944 128 R CB -0.492 29.789 30.300 -0.031 0.000 0.857 128 R HN 0.608 nan 8.270 nan 0.000 0.435 129 Q N -0.644 119.095 119.800 -0.102 0.000 2.123 129 Q HA -0.001 4.340 4.340 0.001 0.000 0.199 129 Q C 2.125 178.080 176.000 -0.075 0.000 0.966 129 Q CA 1.351 57.113 55.803 -0.068 0.000 0.845 129 Q CB -0.181 28.536 28.738 -0.035 0.000 0.907 129 Q HN 0.371 nan 8.270 nan 0.000 0.439 130 A N 1.464 124.137 122.820 -0.243 0.000 1.898 130 A HA -0.249 4.072 4.320 0.001 0.000 0.216 130 A C 2.125 179.394 177.584 -0.524 0.000 1.181 130 A CA 1.567 53.408 52.037 -0.326 0.000 0.620 130 A CB -0.559 18.157 19.000 -0.473 0.000 0.819 130 A HN 0.430 nan 8.150 nan 0.000 0.442 131 Q N -0.694 118.813 119.800 -0.489 0.000 2.167 131 Q HA -0.228 4.112 4.340 0.001 0.000 0.202 131 Q C 1.596 177.498 176.000 -0.163 0.000 0.970 131 Q CA 1.758 57.369 55.803 -0.321 0.000 0.855 131 Q CB -0.185 28.517 28.738 -0.060 0.000 0.911 131 Q HN 0.584 nan 8.270 nan 0.000 0.438 132 D N -0.012 120.305 120.400 -0.137 0.000 2.144 132 D HA -0.153 4.487 4.640 0.001 0.000 0.200 132 D C 1.865 178.076 176.300 -0.149 0.000 0.978 132 D CA 0.592 54.533 54.000 -0.098 0.000 0.833 132 D CB -0.052 40.708 40.800 -0.066 0.000 0.961 132 D HN 0.285 nan 8.370 nan 0.000 0.470 133 L N 0.616 121.717 121.223 -0.205 0.000 1.994 133 L HA -0.048 4.292 4.340 0.001 0.000 0.208 133 L C 2.213 178.807 176.870 -0.459 0.000 1.071 133 L CA 2.246 56.861 54.840 -0.375 0.000 0.745 133 L CB -1.074 40.753 42.059 -0.386 0.000 0.892 133 L HN 0.048 nan 8.230 nan 0.000 0.431 134 A N -0.320 122.352 122.820 -0.248 0.000 1.908 134 A HA -0.289 4.032 4.320 0.001 0.000 0.218 134 A C 2.569 180.151 177.584 -0.002 0.000 1.181 134 A CA 2.049 54.053 52.037 -0.055 0.000 0.627 134 A CB -0.776 18.268 19.000 0.073 0.000 0.818 134 A HN 0.546 nan 8.150 nan 0.000 0.445 135 R N 0.303 120.784 120.500 -0.031 0.000 2.081 135 R HA -0.145 4.195 4.340 0.001 0.000 0.235 135 R C 2.415 178.717 176.300 0.003 0.000 1.131 135 R CA 2.118 58.221 56.100 0.005 0.000 0.960 135 R CB -0.397 29.900 30.300 -0.004 0.000 0.856 135 R HN 0.646 nan 8.270 nan 0.000 0.436 136 S N -0.553 115.107 115.700 -0.067 0.000 2.419 136 S HA -0.131 4.340 4.470 0.001 0.000 0.233 136 S C 1.472 176.129 174.600 0.094 0.000 1.016 136 S CA 0.723 58.901 58.200 -0.035 0.000 0.974 136 S CB -0.311 62.824 63.200 -0.107 0.000 0.786 136 S HN 0.418 nan 8.310 nan 0.000 0.492 137 Y N 1.772 122.087 120.300 0.026 0.000 2.500 137 Y HA 0.398 4.949 4.550 0.001 0.000 0.270 137 Y C 1.992 177.921 175.900 0.048 0.000 1.134 137 Y CA -0.964 57.157 58.100 0.034 0.000 1.293 137 Y CB -0.834 37.644 38.460 0.030 0.000 1.063 137 Y HN 0.418 nan 8.280 nan 0.000 0.534 138 G N 1.649 110.564 108.800 0.191 0.000 2.246 138 G HA2 -0.266 3.694 3.960 0.001 0.000 0.273 138 G HA3 -0.266 3.694 3.960 0.001 0.000 0.273 138 G C 0.124 175.118 174.900 0.156 0.000 1.055 138 G CA 0.547 45.731 45.100 0.140 0.000 0.851 138 G HN 0.504 nan 8.290 nan 0.000 0.500 139 I N -3.568 117.107 120.570 0.176 0.000 3.042 139 I HA 0.877 5.047 4.170 0.001 0.000 0.310 139 I C -2.552 173.663 176.117 0.164 0.000 1.117 139 I CA -3.340 58.066 61.300 0.176 0.000 1.003 139 I CB 2.049 40.169 38.000 0.201 0.000 1.228 139 I HN -0.101 nan 8.210 nan 0.000 0.443 140 P HA 0.233 nan 4.420 nan 0.000 0.274 140 P C -1.804 175.629 177.300 0.222 0.000 1.256 140 P CA 0.124 63.315 63.100 0.152 0.000 0.795 140 P CB 0.239 32.001 31.700 0.103 0.000 1.038 141 Y N 0.914 121.243 120.300 0.048 0.000 2.421 141 Y HA 0.566 5.116 4.550 0.001 0.000 0.339 141 Y C -1.622 174.287 175.900 0.014 0.000 0.996 141 Y CA -1.139 56.990 58.100 0.048 0.000 1.046 141 Y CB 1.125 39.622 38.460 0.062 0.000 1.226 141 Y HN 0.132 nan 8.280 nan 0.000 0.445 142 I N 5.501 125.700 120.570 -0.619 0.000 2.534 142 I HA 0.303 4.474 4.170 0.001 0.000 0.288 142 I C -0.642 174.997 176.117 -0.797 0.000 1.077 142 I CA -0.859 60.077 61.300 -0.607 0.000 1.051 142 I CB 2.018 39.835 38.000 -0.304 0.000 1.234 142 I HN 0.688 nan 8.210 nan 0.000 0.425 143 E N 3.819 123.601 120.200 -0.696 0.000 2.266 143 E HA 0.570 4.920 4.350 0.001 0.000 0.277 143 E C -0.243 176.173 176.600 -0.308 0.000 1.018 143 E CA -0.298 55.819 56.400 -0.471 0.000 0.840 143 E CB 1.870 31.376 29.700 -0.323 0.000 1.082 143 E HN 0.712 nan 8.360 nan 0.000 0.395 144 T N -1.207 113.188 114.554 -0.266 0.000 2.865 144 T HA 0.564 4.914 4.350 0.001 0.000 0.294 144 T C -0.638 173.952 174.700 -0.183 0.000 1.119 144 T CA -0.944 61.029 62.100 -0.212 0.000 1.007 144 T CB 1.789 70.529 68.868 -0.213 0.000 1.225 144 T HN 0.234 nan 8.240 nan 0.000 0.515 145 S N -0.611 114.989 115.700 -0.166 0.000 2.733 145 S HA 0.598 5.068 4.470 0.001 0.000 0.294 145 S C 1.116 175.613 174.600 -0.172 0.000 1.149 145 S CA -0.155 57.940 58.200 -0.175 0.000 1.034 145 S CB 0.859 63.943 63.200 -0.193 0.000 1.015 145 S HN 1.210 nan 8.310 nan 0.000 0.486 146 A N 4.816 127.554 122.820 -0.137 0.000 2.070 146 A HA -0.039 4.281 4.320 0.001 0.000 0.220 146 A C 1.965 179.378 177.584 -0.284 0.000 1.159 146 A CA 1.682 53.678 52.037 -0.068 0.000 0.656 146 A CB -0.380 18.694 19.000 0.123 0.000 0.800 146 A HN 0.828 nan 8.150 nan 0.000 0.453 147 K N -0.473 119.499 120.400 -0.713 0.000 2.044 147 K HA -0.099 4.222 4.320 0.001 0.000 0.204 147 K C 1.932 178.218 176.600 -0.523 0.000 1.049 147 K CA 1.759 57.284 56.287 -1.270 0.000 0.945 147 K CB -0.170 31.576 32.500 -1.256 0.000 0.724 147 K HN 0.546 nan 8.250 nan 0.000 0.440 148 T N -2.616 111.741 114.554 -0.329 0.000 3.044 148 T HA 0.158 4.508 4.350 0.001 0.000 0.250 148 T C 0.960 175.579 174.700 -0.135 0.000 1.081 148 T CA 0.223 62.207 62.100 -0.193 0.000 1.040 148 T CB 0.141 68.914 68.868 -0.158 0.000 0.962 148 T HN 0.430 nan 8.240 nan 0.000 0.506 149 R N 0.193 120.611 120.500 -0.137 0.000 3.840 149 R HA -0.165 4.175 4.340 0.001 0.000 0.464 149 R C 0.282 176.519 176.300 -0.106 0.000 0.986 149 R CA 0.921 56.961 56.100 -0.101 0.000 1.305 149 R CB -1.649 28.607 30.300 -0.074 0.000 1.950 149 R HN 0.684 nan 8.270 nan 0.000 0.526 150 Q N 0.802 120.532 119.800 -0.116 0.000 2.308 150 Q HA 0.032 4.372 4.340 0.001 0.000 0.313 150 Q C 1.026 176.949 176.000 -0.128 0.000 1.075 150 Q CA 1.998 57.732 55.803 -0.115 0.000 0.995 150 Q CB 0.395 29.062 28.738 -0.117 0.000 1.107 150 Q HN 0.522 nan 8.270 nan 0.000 0.380 151 G N 2.969 111.692 108.800 -0.127 0.000 2.212 151 G HA2 -0.312 3.649 3.960 0.001 0.000 0.266 151 G HA3 -0.312 3.649 3.960 0.001 0.000 0.266 151 G C 0.647 175.459 174.900 -0.147 0.000 0.978 151 G CA 0.379 45.391 45.100 -0.147 0.000 0.632 151 G HN 0.570 nan 8.290 nan 0.000 0.537 152 V N 0.358 120.198 119.914 -0.122 0.000 2.379 152 V HA -0.046 4.074 4.120 0.001 0.000 0.245 152 V C 2.434 178.511 176.094 -0.029 0.000 1.044 152 V CA 2.695 64.952 62.300 -0.072 0.000 1.036 152 V CB -0.157 31.650 31.823 -0.027 0.000 0.664 152 V HN 0.593 nan 8.190 nan 0.000 0.453 153 E N 0.080 120.186 120.200 -0.156 0.000 2.047 153 E HA -0.245 4.105 4.350 0.001 0.000 0.191 153 E C 1.915 178.344 176.600 -0.285 0.000 0.987 153 E CA 1.517 57.689 56.400 -0.380 0.000 0.799 153 E CB -0.043 29.341 29.700 -0.526 0.000 0.752 153 E HN 0.586 nan 8.360 nan 0.000 0.449 154 D N 0.452 120.747 120.400 -0.176 0.000 2.127 154 D HA -0.232 4.409 4.640 0.001 0.000 0.190 154 D C 1.842 178.100 176.300 -0.070 0.000 1.000 154 D CA 1.666 55.606 54.000 -0.100 0.000 0.839 154 D CB -0.640 40.097 40.800 -0.104 0.000 0.955 154 D HN 0.292 nan 8.370 nan 0.000 0.446 155 A N 0.174 122.919 122.820 -0.125 0.000 1.873 155 A HA -0.218 4.102 4.320 0.001 0.000 0.218 155 A C 2.325 179.839 177.584 -0.116 0.000 1.193 155 A CA 1.558 53.489 52.037 -0.177 0.000 0.629 155 A CB -1.221 17.590 19.000 -0.315 0.000 0.826 155 A HN 0.224 nan 8.150 nan 0.000 0.447 156 F N -2.144 117.784 119.950 -0.036 0.000 2.084 156 F HA -0.138 4.389 4.527 0.001 0.000 0.296 156 F C 2.373 178.258 175.800 0.141 0.000 1.111 156 F CA 1.374 59.394 58.000 0.034 0.000 1.224 156 F CB -0.424 38.602 39.000 0.044 0.000 0.991 156 F HN 0.235 nan 8.300 nan 0.000 0.471 157 Y N 0.344 120.709 120.300 0.108 0.000 2.333 157 Y HA -0.191 4.359 4.550 0.001 0.000 0.290 157 Y C 2.648 178.528 175.900 -0.034 0.000 1.144 157 Y CA 1.104 59.205 58.100 0.001 0.000 1.228 157 Y CB -1.786 36.669 38.460 -0.008 0.000 0.985 157 Y HN 0.023 nan 8.280 nan 0.000 0.542 158 T N 0.399 115.039 114.554 0.144 0.000 2.777 158 T HA -0.159 4.192 4.350 0.001 0.000 0.266 158 T C 2.063 176.784 174.700 0.034 0.000 1.040 158 T CA 1.219 63.355 62.100 0.060 0.000 1.141 158 T CB -0.613 68.271 68.868 0.027 0.000 0.868 158 T HN 0.204 nan 8.240 nan 0.000 0.444 159 L N 1.457 122.701 121.223 0.036 0.000 2.083 159 L HA -0.019 4.322 4.340 0.001 0.000 0.209 159 L C 2.365 179.220 176.870 -0.024 0.000 1.083 159 L CA 1.397 56.248 54.840 0.018 0.000 0.752 159 L CB -0.774 41.300 42.059 0.025 0.000 0.899 159 L HN 0.060 nan 8.230 nan 0.000 0.433 160 V N 0.275 120.139 119.914 -0.083 0.000 2.332 160 V HA -0.326 3.794 4.120 0.001 0.000 0.248 160 V C 2.824 178.786 176.094 -0.220 0.000 1.055 160 V CA 2.205 64.321 62.300 -0.307 0.000 1.038 160 V CB -0.806 30.686 31.823 -0.550 0.000 0.651 160 V HN 0.587 nan 8.190 nan 0.000 0.450 161 R N -0.087 120.352 120.500 -0.102 0.000 2.096 161 R HA -0.172 4.168 4.340 0.001 0.000 0.235 161 R C 2.225 178.553 176.300 0.048 0.000 1.127 161 R CA 1.564 57.649 56.100 -0.026 0.000 0.968 161 R CB -0.156 30.147 30.300 0.006 0.000 0.861 161 R HN 0.500 nan 8.270 nan 0.000 0.440 162 E N 0.654 120.890 120.200 0.060 0.000 2.110 162 E HA -0.174 4.177 4.350 0.001 0.000 0.193 162 E C 2.063 178.750 176.600 0.145 0.000 0.988 162 E CA 1.154 57.635 56.400 0.134 0.000 0.804 162 E CB -0.142 29.600 29.700 0.069 0.000 0.745 162 E HN 0.489 nan 8.360 nan 0.000 0.458 163 I N 0.724 121.328 120.570 0.058 0.000 2.202 163 I HA -0.245 3.926 4.170 0.001 0.000 0.242 163 I C 2.511 178.745 176.117 0.196 0.000 1.091 163 I CA 0.993 62.359 61.300 0.110 0.000 1.368 163 I CB -0.223 37.869 38.000 0.154 0.000 1.058 163 I HN -0.025 nan 8.210 nan 0.000 0.410 164 R N 0.552 121.151 120.500 0.164 0.000 2.127 164 R HA -0.201 4.140 4.340 0.001 0.000 0.238 164 R C 2.019 178.408 176.300 0.149 0.000 1.134 164 R CA 1.309 57.512 56.100 0.172 0.000 0.975 164 R CB -0.291 30.073 30.300 0.106 0.000 0.865 164 R HN 0.519 nan 8.270 nan 0.000 0.447 165 Q N -0.985 118.917 119.800 0.170 0.000 2.392 165 Q HA 0.040 4.381 4.340 0.001 0.000 0.203 165 Q C -0.098 175.967 176.000 0.108 0.000 0.917 165 Q CA 0.248 56.127 55.803 0.127 0.000 0.939 165 Q CB 0.428 29.227 28.738 0.102 0.000 1.063 165 Q HN 0.405 nan 8.270 nan 0.000 0.516 166 H N 0.000 119.109 119.070 0.064 0.000 2.539 166 H HA 0.000 4.557 4.556 0.001 0.000 0.296 166 H CA 0.000 56.085 56.048 0.062 0.000 1.023 166 H CB 0.000 29.806 29.762 0.073 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496