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 3lbi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL 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 0.000 176.250 176.300 -0.083 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 T N 1.270 115.758 114.554 -0.110 0.000 2.870 2 T HA 0.312 4.662 4.350 -0.000 0.000 0.300 2 T C -0.577 173.938 174.700 -0.310 0.000 0.989 2 T CA -0.139 61.815 62.100 -0.243 0.000 1.139 2 T CB 0.623 69.309 68.868 -0.303 0.000 0.920 2 T HN 0.608 nan 8.240 nan 0.000 0.537 3 E N 1.993 121.970 120.200 -0.373 0.000 2.171 3 E HA 0.373 4.723 4.350 -0.000 0.000 0.271 3 E C -1.521 174.824 176.600 -0.425 0.000 0.916 3 E CA -0.794 55.441 56.400 -0.275 0.000 0.774 3 E CB 0.843 30.462 29.700 -0.134 0.000 1.128 3 E HN 0.584 nan 8.360 nan 0.000 0.403 4 Y N 2.566 122.859 120.300 -0.012 0.000 2.328 4 Y HA 0.317 4.867 4.550 -0.000 0.000 0.336 4 Y C -0.332 175.555 175.900 -0.021 0.000 0.960 4 Y CA -0.891 57.200 58.100 -0.015 0.000 1.134 4 Y CB 1.729 40.184 38.460 -0.008 0.000 1.166 4 Y HN 0.298 nan 8.280 nan 0.000 0.464 5 K N 5.391 125.845 120.400 0.089 0.000 2.266 5 K HA 0.457 4.777 4.320 -0.000 0.000 0.274 5 K C -1.085 175.483 176.600 -0.053 0.000 1.090 5 K CA -0.163 56.132 56.287 0.013 0.000 0.925 5 K CB 0.503 32.991 32.500 -0.018 0.000 1.225 5 K HN 0.539 nan 8.250 nan 0.000 0.458 6 L N 2.604 123.811 121.223 -0.026 0.000 2.322 6 L HA 0.567 4.907 4.340 -0.000 0.000 0.279 6 L C -0.262 176.533 176.870 -0.125 0.000 1.036 6 L CA -1.344 53.447 54.840 -0.081 0.000 0.807 6 L CB 1.403 43.501 42.059 0.065 0.000 1.226 6 L HN 0.165 nan 8.230 nan 0.000 0.433 7 V N 3.060 122.819 119.914 -0.258 0.000 2.487 7 V HA 0.365 4.485 4.120 -0.000 0.000 0.298 7 V C -0.088 175.955 176.094 -0.085 0.000 1.028 7 V CA -0.651 61.531 62.300 -0.196 0.000 0.860 7 V CB 2.372 34.048 31.823 -0.245 0.000 0.991 7 V HN 0.458 nan 8.190 nan 0.000 0.427 8 V N 5.987 125.861 119.914 -0.067 0.000 2.370 8 V HA 0.620 4.739 4.120 -0.000 0.000 0.279 8 V C 0.009 176.045 176.094 -0.097 0.000 1.029 8 V CA -0.370 61.899 62.300 -0.051 0.000 0.870 8 V CB 1.455 33.282 31.823 0.008 0.000 0.984 8 V HN 0.757 nan 8.190 nan 0.000 0.451 9 V N 2.087 121.939 119.914 -0.104 0.000 3.074 9 V HA 1.164 5.284 4.120 -0.000 0.000 0.314 9 V C 0.006 175.857 176.094 -0.405 0.000 1.117 9 V CA -0.053 62.104 62.300 -0.239 0.000 1.014 9 V CB 1.676 33.397 31.823 -0.169 0.000 1.057 9 V HN 1.419 nan 8.190 nan 0.000 0.438 10 G N 0.241 108.608 108.800 -0.722 0.000 2.353 10 G HA2 0.631 4.590 3.960 -0.000 0.000 0.308 10 G HA3 0.631 4.590 3.960 -0.000 0.000 0.308 10 G C -0.435 174.373 174.900 -0.154 0.000 1.418 10 G CA -0.083 44.719 45.100 -0.496 0.000 0.966 10 G HN 1.973 nan 8.290 nan 0.000 0.638 11 A N -0.528 122.340 122.820 0.080 0.000 2.429 11 A HA 0.700 5.020 4.320 -0.000 0.000 0.242 11 A C 1.414 179.088 177.584 0.151 0.000 1.088 11 A CA 0.885 53.043 52.037 0.201 0.000 0.784 11 A CB -0.129 18.998 19.000 0.211 0.000 1.038 11 A HN 2.405 nan 8.150 nan 0.000 0.501 12 G N -1.207 107.706 108.800 0.187 0.000 2.321 12 G HA2 0.491 4.451 3.960 -0.000 0.000 0.237 12 G HA3 0.491 4.451 3.960 -0.000 0.000 0.237 12 G C 1.247 176.228 174.900 0.134 0.000 1.282 12 G CA 0.515 45.737 45.100 0.204 0.000 0.886 12 G HN 2.355 nan 8.290 nan 0.000 0.528 13 G N -0.040 108.773 108.800 0.022 0.000 2.162 13 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.260 13 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.260 13 G C 1.249 176.044 174.900 -0.175 0.000 0.976 13 G CA 0.988 45.911 45.100 -0.295 0.000 0.655 13 G HN 1.975 nan 8.290 nan 0.000 0.533 14 V N -2.563 117.316 119.914 -0.060 0.000 3.041 14 V HA 0.528 4.648 4.120 -0.000 0.000 0.260 14 V C 1.888 177.946 176.094 -0.060 0.000 1.105 14 V CA 1.592 63.875 62.300 -0.027 0.000 1.125 14 V CB -0.169 31.669 31.823 0.025 0.000 0.730 14 V HN 2.258 nan 8.190 nan 0.000 0.479 15 G N 0.263 109.014 108.800 -0.082 0.000 2.155 15 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.135 15 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.135 15 G C 0.463 175.343 174.900 -0.033 0.000 1.023 15 G CA 0.222 45.287 45.100 -0.058 0.000 0.688 15 G HN 0.465 nan 8.290 nan 0.000 0.499 16 K N 0.345 120.726 120.400 -0.032 0.000 2.057 16 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 16 K C 2.571 179.176 176.600 0.009 0.000 1.049 16 K CA 1.707 57.987 56.287 -0.011 0.000 0.931 16 K CB -0.194 32.297 32.500 -0.015 0.000 0.714 16 K HN 0.302 nan 8.250 nan 0.000 0.440 17 S N 0.823 116.523 115.700 -0.001 0.000 2.357 17 S HA -0.092 4.378 4.470 -0.000 0.000 0.221 17 S C 2.178 176.742 174.600 -0.060 0.000 1.031 17 S CA 1.076 59.272 58.200 -0.006 0.000 0.982 17 S CB -0.222 62.993 63.200 0.025 0.000 0.853 17 S HN 0.432 nan 8.310 nan 0.000 0.458 18 A N 1.451 124.241 122.820 -0.050 0.000 1.948 18 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 18 A C 2.118 179.699 177.584 -0.005 0.000 1.177 18 A CA 1.280 53.297 52.037 -0.033 0.000 0.636 18 A CB -0.776 18.262 19.000 0.064 0.000 0.815 18 A HN 0.450 nan 8.150 nan 0.000 0.449 19 L N -1.040 120.197 121.223 0.022 0.000 2.005 19 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 19 L C 2.883 179.773 176.870 0.034 0.000 1.072 19 L CA 1.880 56.766 54.840 0.077 0.000 0.744 19 L CB -0.884 41.253 42.059 0.129 0.000 0.895 19 L HN 0.369 nan 8.230 nan 0.000 0.433 20 T N 0.131 114.676 114.554 -0.015 0.000 2.684 20 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 20 T C 1.879 176.277 174.700 -0.503 0.000 1.036 20 T CA 1.490 63.423 62.100 -0.278 0.000 1.148 20 T CB -0.246 68.474 68.868 -0.248 0.000 0.863 20 T HN 0.178 nan 8.240 nan 0.000 0.436 21 I N 0.813 121.115 120.570 -0.446 0.000 2.315 21 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 21 I C 2.796 178.667 176.117 -0.409 0.000 1.117 21 I CA 1.061 62.069 61.300 -0.488 0.000 1.404 21 I CB -0.302 37.457 38.000 -0.403 0.000 1.071 21 I HN 0.184 nan 8.210 nan 0.000 0.419 22 Q N 1.194 120.824 119.800 -0.283 0.000 2.050 22 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 22 Q C 2.100 177.972 176.000 -0.212 0.000 0.980 22 Q CA 1.873 57.559 55.803 -0.195 0.000 0.840 22 Q CB -0.492 28.200 28.738 -0.077 0.000 0.898 22 Q HN 0.447 nan 8.270 nan 0.000 0.424 23 L N -0.356 120.700 121.223 -0.278 0.000 1.989 23 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 23 L C 1.959 178.654 176.870 -0.292 0.000 1.071 23 L CA 1.790 56.422 54.840 -0.347 0.000 0.749 23 L CB -0.508 41.144 42.059 -0.678 0.000 0.890 23 L HN 0.339 nan 8.230 nan 0.000 0.431 24 I N -1.031 119.339 120.570 -0.333 0.000 2.480 24 I HA -0.131 4.039 4.170 -0.000 0.000 0.251 24 I C 2.057 178.098 176.117 -0.127 0.000 1.124 24 I CA 1.233 62.395 61.300 -0.229 0.000 1.444 24 I CB -1.014 36.822 38.000 -0.272 0.000 1.098 24 I HN 0.513 nan 8.210 nan 0.000 0.428 25 Q N -0.302 119.411 119.800 -0.144 0.000 2.214 25 Q HA 0.190 4.530 4.340 -0.000 0.000 0.229 25 Q C -0.224 175.806 176.000 0.050 0.000 0.835 25 Q CA -0.152 55.642 55.803 -0.014 0.000 0.953 25 Q CB 0.850 29.611 28.738 0.038 0.000 1.131 25 Q HN 0.349 nan 8.270 nan 0.000 0.501 26 N N 1.478 120.145 118.700 -0.055 0.000 2.747 26 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 26 N C -0.967 174.598 175.510 0.092 0.000 1.107 26 N CA 1.506 54.554 53.050 -0.004 0.000 0.707 26 N CB -1.483 37.014 38.487 0.016 0.000 1.054 26 N HN 0.616 nan 8.380 nan 0.000 0.555 27 H N -3.119 115.951 119.070 0.001 0.000 2.980 27 H HA 0.631 5.187 4.556 -0.000 0.000 0.367 27 H C -1.180 174.207 175.328 0.098 0.000 1.206 27 H CA -1.035 55.038 56.048 0.041 0.000 1.126 27 H CB 0.643 30.417 29.762 0.021 0.000 1.838 27 H HN -0.041 nan 8.280 nan 0.000 0.552 28 F N 2.453 122.421 119.950 0.030 0.000 2.410 28 F HA 0.471 4.997 4.527 -0.000 0.000 0.349 28 F C -0.963 174.866 175.800 0.049 0.000 1.117 28 F CA -1.067 56.918 58.000 -0.025 0.000 1.104 28 F CB 1.051 40.045 39.000 -0.011 0.000 1.122 28 F HN 0.471 nan 8.300 nan 0.000 0.483 29 V N 7.683 127.230 119.914 -0.612 0.000 2.389 29 V HA 0.078 4.198 4.120 -0.000 0.000 0.264 29 V C 0.149 175.662 176.094 -0.967 0.000 1.049 29 V CA -0.021 61.962 62.300 -0.528 0.000 0.932 29 V CB 0.808 32.465 31.823 -0.277 0.000 1.011 29 V HN 0.754 nan 8.190 nan 0.000 0.475 30 D N 2.097 122.107 120.400 -0.650 0.000 2.213 30 D HA -0.040 4.600 4.640 -0.000 0.000 0.205 30 D C 1.133 177.315 176.300 -0.197 0.000 0.961 30 D CA 0.577 54.300 54.000 -0.462 0.000 0.853 30 D CB 0.314 41.036 40.800 -0.130 0.000 0.967 30 D HN 0.831 nan 8.370 nan 0.000 0.496 31 E N 0.182 120.308 120.200 -0.124 0.000 2.345 31 E HA 0.018 4.368 4.350 -0.000 0.000 0.259 31 E C -0.819 175.821 176.600 0.066 0.000 1.117 31 E CA -0.706 55.691 56.400 -0.005 0.000 0.913 31 E CB 0.794 30.498 29.700 0.006 0.000 1.057 31 E HN 0.262 nan 8.360 nan 0.000 0.432 32 Y N 1.485 121.763 120.300 -0.037 0.000 2.464 32 Y HA 0.212 4.762 4.550 -0.000 0.000 0.326 32 Y C -1.265 174.633 175.900 -0.004 0.000 0.969 32 Y CA -1.169 56.920 58.100 -0.018 0.000 1.270 32 Y CB 0.999 39.461 38.460 0.003 0.000 1.103 32 Y HN 0.496 nan 8.280 nan 0.000 0.491 33 D N 8.334 128.889 120.400 0.259 0.000 2.441 33 D HA 0.270 4.910 4.640 -0.000 0.000 0.231 33 D C -2.398 173.986 176.300 0.140 0.000 1.073 33 D CA -1.378 52.674 54.000 0.085 0.000 0.850 33 D CB 1.719 42.553 40.800 0.057 0.000 1.062 33 D HN 0.428 nan 8.370 nan 0.000 0.524 34 P HA 0.050 nan 4.420 nan 0.000 0.265 34 P C -0.210 177.131 177.300 0.068 0.000 1.193 34 P CA 0.129 63.297 63.100 0.114 0.000 0.765 34 P CB 0.594 32.297 31.700 0.006 0.000 0.823 35 T N 3.410 118.007 114.554 0.073 0.000 2.882 35 T HA 0.232 4.581 4.350 -0.000 0.000 0.287 35 T C 1.455 176.076 174.700 -0.132 0.000 0.992 35 T CA -0.434 61.664 62.100 -0.004 0.000 1.076 35 T CB 0.686 69.572 68.868 0.030 0.000 0.961 35 T HN 0.140 nan 8.240 nan 0.000 0.490 36 I N 1.094 121.537 120.570 -0.212 0.000 2.405 36 I HA 0.264 4.434 4.170 -0.000 0.000 0.236 36 I C 0.919 176.917 176.117 -0.199 0.000 1.071 36 I CA 0.938 61.994 61.300 -0.407 0.000 1.398 36 I CB -0.431 37.354 38.000 -0.358 0.000 1.162 36 I HN 0.694 nan 8.210 nan 0.000 0.432 37 E N 0.530 120.665 120.200 -0.109 0.000 2.506 37 E HA 0.224 4.574 4.350 -0.000 0.000 0.308 37 E C -1.915 174.653 176.600 -0.053 0.000 0.931 37 E CA -0.322 56.050 56.400 -0.046 0.000 0.800 37 E CB 1.430 31.132 29.700 0.004 0.000 1.292 37 E HN 0.073 nan 8.360 nan 0.000 0.401 38 D N 1.446 121.815 120.400 -0.052 0.000 2.527 38 D HA 0.382 5.022 4.640 -0.000 0.000 0.233 38 D C -1.155 175.058 176.300 -0.145 0.000 1.063 38 D CA -0.447 53.477 54.000 -0.127 0.000 0.880 38 D CB 2.210 42.921 40.800 -0.148 0.000 1.457 38 D HN 0.208 nan 8.370 nan 0.000 0.475 39 S N 0.623 116.160 115.700 -0.271 0.000 2.503 39 S HA 0.686 5.156 4.470 -0.000 0.000 0.301 39 S C -1.650 172.717 174.600 -0.388 0.000 1.087 39 S CA -0.515 57.570 58.200 -0.191 0.000 1.042 39 S CB 0.429 63.565 63.200 -0.108 0.000 1.043 39 S HN 0.305 nan 8.310 nan 0.000 0.489 40 Y N 2.227 122.511 120.300 -0.028 0.000 2.477 40 Y HA 0.626 5.176 4.550 -0.000 0.000 0.347 40 Y C 0.380 176.261 175.900 -0.032 0.000 0.981 40 Y CA -0.933 57.146 58.100 -0.035 0.000 1.033 40 Y CB 1.855 40.281 38.460 -0.056 0.000 1.245 40 Y HN 0.491 nan 8.280 nan 0.000 0.455 41 R N 2.261 122.835 120.500 0.125 0.000 2.686 41 R HA 0.657 4.997 4.340 -0.000 0.000 0.283 41 R C -1.512 174.820 176.300 0.054 0.000 0.978 41 R CA -1.256 54.884 56.100 0.067 0.000 0.897 41 R CB 3.114 33.434 30.300 0.035 0.000 1.192 41 R HN 0.660 nan 8.270 nan 0.000 0.457 42 K N 1.650 122.071 120.400 0.035 0.000 2.561 42 K HA 0.105 4.425 4.320 -0.000 0.000 0.254 42 K C -1.528 175.086 176.600 0.023 0.000 0.942 42 K CA -0.514 55.787 56.287 0.023 0.000 0.818 42 K CB 2.730 35.234 32.500 0.006 0.000 1.306 42 K HN 0.580 nan 8.250 nan 0.000 0.435 43 Q N 3.502 123.314 119.800 0.019 0.000 2.267 43 Q HA 0.474 4.814 4.340 -0.000 0.000 0.255 43 Q C -0.968 175.042 176.000 0.016 0.000 0.923 43 Q CA -0.623 55.190 55.803 0.017 0.000 0.925 43 Q CB 1.207 29.952 28.738 0.011 0.000 1.195 43 Q HN 0.473 nan 8.270 nan 0.000 0.417 44 V N 0.723 120.644 119.914 0.011 0.000 3.049 44 V HA 0.641 4.761 4.120 -0.000 0.000 0.309 44 V C -0.923 175.152 176.094 -0.032 0.000 1.148 44 V CA -1.011 61.289 62.300 0.001 0.000 0.990 44 V CB 1.909 33.739 31.823 0.012 0.000 1.039 44 V HN 0.496 nan 8.190 nan 0.000 0.430 45 V N 3.957 123.847 119.914 -0.039 0.000 2.407 45 V HA 0.565 4.685 4.120 -0.000 0.000 0.278 45 V C -0.112 175.895 176.094 -0.145 0.000 1.037 45 V CA -0.154 62.110 62.300 -0.060 0.000 0.900 45 V CB 1.025 32.833 31.823 -0.026 0.000 0.983 45 V HN 0.747 nan 8.190 nan 0.000 0.459 46 I N 3.909 124.369 120.570 -0.182 0.000 2.468 46 I HA 0.405 4.574 4.170 -0.000 0.000 0.285 46 I C -0.388 175.642 176.117 -0.145 0.000 1.039 46 I CA -0.623 60.503 61.300 -0.291 0.000 1.074 46 I CB 1.802 39.508 38.000 -0.489 0.000 1.228 46 I HN 0.609 nan 8.210 nan 0.000 0.436 47 D N 5.364 125.707 120.400 -0.096 0.000 2.697 47 D HA -0.208 4.432 4.640 -0.000 0.000 0.235 47 D C 1.183 177.465 176.300 -0.030 0.000 1.167 47 D CA 1.470 55.443 54.000 -0.045 0.000 0.656 47 D CB -0.932 39.843 40.800 -0.041 0.000 1.025 47 D HN 1.182 nan 8.370 nan 0.000 0.419 48 G N 0.225 109.009 108.800 -0.027 0.000 2.184 48 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.264 48 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.264 48 G C 0.118 175.012 174.900 -0.011 0.000 0.975 48 G CA 0.699 45.790 45.100 -0.014 0.000 0.642 48 G HN 0.661 nan 8.290 nan 0.000 0.536 49 E N 1.269 121.460 120.200 -0.015 0.000 2.134 49 E HA 0.504 4.854 4.350 -0.000 0.000 0.278 49 E C -0.152 176.448 176.600 0.001 0.000 0.959 49 E CA -0.359 56.043 56.400 0.003 0.000 0.783 49 E CB 0.499 30.217 29.700 0.030 0.000 1.095 49 E HN 0.104 nan 8.360 nan 0.000 0.399 50 T N 4.522 119.078 114.554 0.003 0.000 2.779 50 T HA 0.260 4.610 4.350 -0.000 0.000 0.296 50 T C -0.107 174.603 174.700 0.017 0.000 0.938 50 T CA -0.378 61.724 62.100 0.003 0.000 1.119 50 T CB -0.380 68.488 68.868 -0.000 0.000 0.891 50 T HN 0.603 nan 8.240 nan 0.000 0.526 51 C N 2.929 122.247 119.300 0.030 0.000 3.291 51 C HA 0.859 5.319 4.460 -0.000 0.000 0.316 51 C C -0.976 174.046 174.990 0.053 0.000 1.391 51 C CA -1.410 57.643 59.018 0.058 0.000 1.394 51 C CB 0.432 28.290 27.740 0.196 0.000 1.744 51 C HN 0.759 nan 8.230 nan 0.000 0.461 52 L N 1.443 122.693 121.223 0.046 0.000 2.296 52 L HA 0.695 5.035 4.340 -0.000 0.000 0.286 52 L C -0.669 176.256 176.870 0.092 0.000 1.023 52 L CA -0.621 54.245 54.840 0.042 0.000 0.812 52 L CB 0.984 43.046 42.059 0.005 0.000 1.223 52 L HN 0.751 nan 8.230 nan 0.000 0.421 53 L N 4.812 126.087 121.223 0.087 0.000 2.265 53 L HA 0.388 4.728 4.340 -0.000 0.000 0.288 53 L C -0.388 176.524 176.870 0.071 0.000 1.058 53 L CA -0.305 54.596 54.840 0.102 0.000 0.809 53 L CB 1.102 43.204 42.059 0.072 0.000 1.179 53 L HN 0.598 nan 8.230 nan 0.000 0.429 54 D N 5.729 126.174 120.400 0.074 0.000 2.441 54 D HA 0.402 5.042 4.640 -0.000 0.000 0.231 54 D C -0.713 175.622 176.300 0.058 0.000 1.073 54 D CA -0.325 53.706 54.000 0.053 0.000 0.850 54 D CB 1.119 41.938 40.800 0.031 0.000 1.062 54 D HN 0.328 nan 8.370 nan 0.000 0.524 55 I N 3.726 124.343 120.570 0.078 0.000 2.378 55 I HA 0.246 4.416 4.170 -0.000 0.000 0.291 55 I C -0.410 175.768 176.117 0.102 0.000 0.992 55 I CA -1.057 60.300 61.300 0.095 0.000 1.154 55 I CB 2.085 40.145 38.000 0.100 0.000 1.315 55 I HN 0.182 nan 8.210 nan 0.000 0.448 56 L N 6.146 127.395 121.223 0.044 0.000 2.280 56 L HA 0.413 4.753 4.340 -0.000 0.000 0.287 56 L C -0.573 176.296 176.870 -0.002 0.000 1.023 56 L CA -0.039 54.805 54.840 0.006 0.000 0.819 56 L CB 1.064 43.091 42.059 -0.053 0.000 1.212 56 L HN 0.439 nan 8.230 nan 0.000 0.420 57 D N 3.041 123.474 120.400 0.055 0.000 2.359 57 D HA 0.323 4.962 4.640 -0.000 0.000 0.230 57 D C -0.143 176.143 176.300 -0.023 0.000 1.118 57 D CA -0.072 53.961 54.000 0.056 0.000 0.844 57 D CB 0.872 41.789 40.800 0.194 0.000 1.059 57 D HN 0.644 nan 8.370 nan 0.000 0.493 58 T N 0.390 114.889 114.554 -0.093 0.000 2.923 58 T HA 0.756 5.105 4.350 -0.000 0.000 0.281 58 T C 0.226 174.932 174.700 0.010 0.000 0.995 58 T CA -0.993 61.041 62.100 -0.111 0.000 0.985 58 T CB 1.407 70.057 68.868 -0.364 0.000 1.114 58 T HN 0.330 nan 8.240 nan 0.000 0.548 59 A N -0.010 122.862 122.820 0.086 0.000 2.328 59 A HA 0.630 4.950 4.320 -0.000 0.000 0.284 59 A C 1.320 179.036 177.584 0.220 0.000 1.160 59 A CA -0.288 51.821 52.037 0.120 0.000 0.818 59 A CB 0.079 19.125 19.000 0.078 0.000 1.087 59 A HN 1.163 nan 8.150 nan 0.000 0.504 60 G N 0.664 109.589 108.800 0.208 0.000 2.796 60 G HA2 0.093 4.053 3.960 -0.000 0.000 0.210 60 G HA3 0.093 4.053 3.960 -0.000 0.000 0.210 60 G C 0.516 175.581 174.900 0.274 0.000 1.146 60 G CA -0.002 45.245 45.100 0.246 0.000 0.779 60 G HN 0.610 nan 8.290 nan 0.000 0.535 61 Q N 0.781 120.754 119.800 0.287 0.000 2.297 61 Q HA 0.162 4.502 4.340 -0.000 0.000 0.267 61 Q C 0.791 176.945 176.000 0.256 0.000 1.006 61 Q CA 0.089 56.057 55.803 0.275 0.000 0.896 61 Q CB 1.415 30.337 28.738 0.306 0.000 1.186 61 Q HN 0.469 nan 8.270 nan 0.000 0.392 62 E N 1.743 122.036 120.200 0.156 0.000 2.333 62 E HA -0.182 4.168 4.350 -0.000 0.000 0.198 62 E C 1.070 177.687 176.600 0.028 0.000 1.007 62 E CA 0.589 57.047 56.400 0.098 0.000 0.845 62 E CB 0.438 30.173 29.700 0.058 0.000 0.766 62 E HN 0.525 nan 8.360 nan 0.000 0.507 63 E N 0.026 120.198 120.200 -0.047 0.000 2.204 63 E HA -0.197 4.152 4.350 -0.000 0.000 0.195 63 E C 0.827 177.238 176.600 -0.316 0.000 0.990 63 E CA 1.080 57.338 56.400 -0.236 0.000 0.821 63 E CB -0.365 29.097 29.700 -0.397 0.000 0.750 63 E HN 0.518 nan 8.360 nan 0.000 0.477 64 Y N 1.724 122.063 120.300 0.064 0.000 2.493 64 Y HA 0.101 4.651 4.550 -0.000 0.000 0.275 64 Y C 2.247 178.195 175.900 0.080 0.000 1.183 64 Y CA 0.253 58.398 58.100 0.076 0.000 1.258 64 Y CB 0.054 38.576 38.460 0.103 0.000 1.108 64 Y HN 0.048 nan 8.280 nan 0.000 0.521 65 S N -0.335 115.449 115.700 0.140 0.000 2.440 65 S HA -0.271 4.199 4.470 -0.000 0.000 0.238 65 S C 2.274 176.890 174.600 0.027 0.000 1.010 65 S CA 0.934 59.180 58.200 0.077 0.000 0.972 65 S CB -0.460 62.742 63.200 0.003 0.000 0.774 65 S HN 0.408 nan 8.310 nan 0.000 0.501 66 A N 1.956 124.794 122.820 0.031 0.000 1.978 66 A HA 0.082 4.402 4.320 -0.000 0.000 0.220 66 A C 2.227 179.810 177.584 -0.002 0.000 1.170 66 A CA 1.570 53.609 52.037 0.004 0.000 0.636 66 A CB -0.782 18.225 19.000 0.011 0.000 0.810 66 A HN 0.643 nan 8.150 nan 0.000 0.448 67 M N -1.198 118.434 119.600 0.053 0.000 2.619 67 M HA 0.016 4.495 4.480 -0.000 0.000 0.251 67 M C 1.943 178.141 176.300 -0.170 0.000 1.106 67 M CA 0.463 55.786 55.300 0.039 0.000 1.086 67 M CB -0.088 32.616 32.600 0.174 0.000 1.465 67 M HN 0.331 nan 8.290 nan 0.000 0.506 68 R N 0.500 120.835 120.500 -0.274 0.000 2.092 68 R HA -0.135 4.205 4.340 -0.000 0.000 0.231 68 R C 1.966 177.812 176.300 -0.756 0.000 1.119 68 R CA 1.366 57.006 56.100 -0.766 0.000 0.970 68 R CB -0.450 29.668 30.300 -0.305 0.000 0.864 68 R HN 0.437 nan 8.270 nan 0.000 0.440 69 D N 0.671 120.861 120.400 -0.349 0.000 2.123 69 D HA -0.224 4.416 4.640 -0.000 0.000 0.196 69 D C 1.882 178.077 176.300 -0.176 0.000 0.992 69 D CA 1.410 55.277 54.000 -0.221 0.000 0.833 69 D CB 0.248 40.972 40.800 -0.127 0.000 0.954 69 D HN 0.098 nan 8.370 nan 0.000 0.455 70 Q N 0.079 119.787 119.800 -0.153 0.000 2.030 70 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 70 Q C 2.337 178.365 176.000 0.046 0.000 0.986 70 Q CA 2.176 57.958 55.803 -0.035 0.000 0.843 70 Q CB -0.941 27.804 28.738 0.011 0.000 0.904 70 Q HN 0.579 nan 8.270 nan 0.000 0.420 71 Y N -1.235 119.129 120.300 0.107 0.000 2.314 71 Y HA 0.099 4.649 4.550 -0.000 0.000 0.293 71 Y C 1.892 177.935 175.900 0.238 0.000 1.129 71 Y CA 0.988 59.174 58.100 0.143 0.000 1.201 71 Y CB -0.827 37.719 38.460 0.144 0.000 0.999 71 Y HN 0.066 nan 8.280 nan 0.000 0.541 72 M N 0.319 120.086 119.600 0.278 0.000 2.213 72 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 72 M C 2.283 178.761 176.300 0.297 0.000 1.062 72 M CA 1.621 57.139 55.300 0.362 0.000 1.105 72 M CB -0.297 32.285 32.600 -0.030 0.000 1.385 72 M HN 0.226 nan 8.290 nan 0.000 0.417 73 R N -0.508 120.081 120.500 0.148 0.000 2.081 73 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 73 R C 2.143 178.531 176.300 0.146 0.000 1.131 73 R CA 1.865 58.035 56.100 0.116 0.000 0.960 73 R CB -0.644 29.690 30.300 0.056 0.000 0.856 73 R HN 0.377 nan 8.270 nan 0.000 0.436 74 T N -0.077 114.573 114.554 0.160 0.000 2.812 74 T HA -0.002 4.348 4.350 -0.000 0.000 0.264 74 T C 1.111 175.867 174.700 0.094 0.000 1.042 74 T CA 0.982 63.152 62.100 0.117 0.000 1.140 74 T CB -0.283 68.650 68.868 0.108 0.000 0.870 74 T HN 0.350 nan 8.240 nan 0.000 0.445 75 G N 0.669 109.538 108.800 0.115 0.000 2.491 75 G HA2 0.223 4.183 3.960 -0.000 0.000 0.242 75 G HA3 0.223 4.183 3.960 -0.000 0.000 0.242 75 G C 0.239 175.051 174.900 -0.147 0.000 1.266 75 G CA -0.395 44.622 45.100 -0.139 0.000 0.844 75 G HN 0.369 nan 8.290 nan 0.000 0.571 76 E N 0.447 120.536 120.200 -0.186 0.000 2.216 76 E HA 0.187 4.537 4.350 -0.000 0.000 0.192 76 E C 1.212 177.740 176.600 -0.120 0.000 0.973 76 E CA 0.514 56.871 56.400 -0.071 0.000 0.851 76 E CB 0.580 30.286 29.700 0.010 0.000 0.804 76 E HN 0.547 nan 8.360 nan 0.000 0.477 77 G N 0.274 108.873 108.800 -0.335 0.000 2.719 77 G HA2 0.513 4.473 3.960 -0.000 0.000 0.298 77 G HA3 0.513 4.473 3.960 -0.000 0.000 0.298 77 G C -1.519 173.097 174.900 -0.473 0.000 1.411 77 G CA -0.690 44.273 45.100 -0.228 0.000 0.991 77 G HN -0.061 nan 8.290 nan 0.000 0.509 78 F N 0.881 120.830 119.950 -0.002 0.000 2.449 78 F HA 0.468 4.995 4.527 -0.000 0.000 0.342 78 F C -0.034 175.741 175.800 -0.042 0.000 1.127 78 F CA -0.887 57.108 58.000 -0.008 0.000 0.975 78 F CB 2.399 41.408 39.000 0.015 0.000 1.146 78 F HN 0.270 nan 8.300 nan 0.000 0.444 79 L N 4.392 125.635 121.223 0.034 0.000 2.268 79 L HA 0.384 4.724 4.340 -0.000 0.000 0.289 79 L C -0.768 176.088 176.870 -0.023 0.000 1.064 79 L CA 0.008 54.805 54.840 -0.073 0.000 0.824 79 L CB -0.072 41.819 42.059 -0.280 0.000 1.202 79 L HN 0.706 nan 8.230 nan 0.000 0.433 80 C N 5.049 124.370 119.300 0.036 0.000 2.227 80 C HA 0.461 4.920 4.460 -0.000 0.000 0.333 80 C C 0.271 175.307 174.990 0.076 0.000 1.145 80 C CA -1.062 57.987 59.018 0.052 0.000 1.643 80 C CB -0.542 27.276 27.740 0.131 0.000 2.185 80 C HN 0.486 nan 8.230 nan 0.000 0.497 81 V N 5.264 125.178 119.914 -0.001 0.000 2.427 81 V HA 0.623 4.742 4.120 -0.000 0.000 0.286 81 V C -0.064 176.105 176.094 0.124 0.000 1.034 81 V CA -0.346 61.950 62.300 -0.006 0.000 0.893 81 V CB 0.805 32.575 31.823 -0.088 0.000 0.982 81 V HN 0.748 nan 8.190 nan 0.000 0.452 82 F N 2.287 122.290 119.950 0.089 0.000 2.639 82 F HA 0.994 5.521 4.527 -0.000 0.000 0.339 82 F C 0.013 175.869 175.800 0.093 0.000 1.071 82 F CA -1.510 56.562 58.000 0.119 0.000 0.994 82 F CB 1.468 40.608 39.000 0.233 0.000 1.341 82 F HN 0.553 nan 8.300 nan 0.000 0.498 83 A N 1.425 124.368 122.820 0.205 0.000 2.305 83 A HA 0.575 4.895 4.320 -0.000 0.000 0.322 83 A C 0.511 178.226 177.584 0.217 0.000 1.187 83 A CA -0.541 51.536 52.037 0.066 0.000 0.825 83 A CB 0.298 19.338 19.000 0.067 0.000 1.164 83 A HN 1.048 nan 8.150 nan 0.000 0.498 84 I N 0.587 121.203 120.570 0.077 0.000 3.083 84 I HA -0.079 4.091 4.170 -0.000 0.000 0.273 84 I C 0.906 177.089 176.117 0.111 0.000 1.297 84 I CA 1.340 62.734 61.300 0.157 0.000 1.452 84 I CB -0.549 37.491 38.000 0.066 0.000 1.078 84 I HN 0.534 nan 8.210 nan 0.000 0.484 85 N N 0.606 119.361 118.700 0.090 0.000 2.275 85 N HA 0.090 4.830 4.740 -0.000 0.000 0.236 85 N C -0.340 175.221 175.510 0.085 0.000 1.154 85 N CA -0.076 53.014 53.050 0.066 0.000 0.866 85 N CB -0.341 38.172 38.487 0.042 0.000 1.093 85 N HN 0.394 nan 8.380 nan 0.000 0.515 86 N N 0.119 118.897 118.700 0.130 0.000 2.653 86 N HA 0.172 4.911 4.740 -0.000 0.000 0.261 86 N C -0.049 175.563 175.510 0.169 0.000 1.216 86 N CA -0.109 53.024 53.050 0.138 0.000 0.784 86 N CB 1.136 39.711 38.487 0.146 0.000 1.327 86 N HN -0.125 nan 8.380 nan 0.000 0.539 87 T N 1.175 115.801 114.554 0.120 0.000 2.684 87 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 87 T C 1.600 176.392 174.700 0.154 0.000 1.036 87 T CA 1.413 63.586 62.100 0.120 0.000 1.148 87 T CB 0.102 69.014 68.868 0.073 0.000 0.863 87 T HN 0.358 nan 8.240 nan 0.000 0.436 88 K N 1.857 122.330 120.400 0.122 0.000 2.074 88 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 88 K C 2.487 179.169 176.600 0.137 0.000 1.048 88 K CA 2.159 58.512 56.287 0.111 0.000 0.926 88 K CB -0.862 31.695 32.500 0.096 0.000 0.713 88 K HN 0.437 nan 8.250 nan 0.000 0.444 89 S N -0.432 115.375 115.700 0.179 0.000 2.370 89 S HA -0.179 4.291 4.470 -0.000 0.000 0.226 89 S C 2.064 176.804 174.600 0.233 0.000 1.033 89 S CA 1.136 59.469 58.200 0.223 0.000 1.011 89 S CB -0.901 62.453 63.200 0.257 0.000 0.852 89 S HN 0.366 nan 8.310 nan 0.000 0.457 90 F N 2.901 122.849 119.950 -0.004 0.000 2.095 90 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 90 F C 2.273 177.970 175.800 -0.172 0.000 1.104 90 F CA 1.959 59.751 58.000 -0.346 0.000 1.232 90 F CB -0.651 37.992 39.000 -0.594 0.000 0.987 90 F HN 0.272 nan 8.300 nan 0.000 0.475 91 E N -0.376 119.756 120.200 -0.114 0.000 2.204 91 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 91 E C 1.541 178.100 176.600 -0.069 0.000 0.990 91 E CA 1.226 57.532 56.400 -0.157 0.000 0.821 91 E CB -0.251 29.438 29.700 -0.019 0.000 0.750 91 E HN 0.445 nan 8.360 nan 0.000 0.477 92 D N 0.403 120.823 120.400 0.032 0.000 2.348 92 D HA -0.070 4.570 4.640 -0.000 0.000 0.216 92 D C 1.705 178.125 176.300 0.200 0.000 0.970 92 D CA 0.328 54.404 54.000 0.125 0.000 0.889 92 D CB 0.057 40.983 40.800 0.211 0.000 0.912 92 D HN 0.130 nan 8.370 nan 0.000 0.524 93 I N 0.595 121.232 120.570 0.110 0.000 2.208 93 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 93 I C 2.229 178.462 176.117 0.194 0.000 1.097 93 I CA 1.299 62.701 61.300 0.169 0.000 1.363 93 I CB -0.952 37.074 38.000 0.044 0.000 1.051 93 I HN 0.130 nan 8.210 nan 0.000 0.413 94 H N 1.495 120.580 119.070 0.025 0.000 2.352 94 H HA -0.175 4.381 4.556 -0.000 0.000 0.299 94 H C 2.145 177.470 175.328 -0.004 0.000 1.097 94 H CA 1.681 57.755 56.048 0.044 0.000 1.311 94 H CB 0.159 29.921 29.762 -0.001 0.000 1.377 94 H HN 0.234 nan 8.280 nan 0.000 0.504 95 Q N -0.590 119.194 119.800 -0.027 0.000 2.170 95 Q HA -0.155 4.185 4.340 -0.000 0.000 0.203 95 Q C 2.084 177.938 176.000 -0.243 0.000 0.976 95 Q CA 1.336 57.041 55.803 -0.163 0.000 0.858 95 Q CB -0.596 28.047 28.738 -0.158 0.000 0.907 95 Q HN 0.640 nan 8.270 nan 0.000 0.433 96 Y N 0.517 120.766 120.300 -0.085 0.000 2.184 96 Y HA -0.097 4.453 4.550 -0.000 0.000 0.290 96 Y C 2.626 178.406 175.900 -0.201 0.000 1.129 96 Y CA 1.135 59.180 58.100 -0.090 0.000 1.144 96 Y CB -0.075 38.378 38.460 -0.011 0.000 0.995 96 Y HN 0.026 nan 8.280 nan 0.000 0.513 97 R N 0.985 121.420 120.500 -0.108 0.000 2.083 97 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 97 R C 1.803 177.882 176.300 -0.368 0.000 1.137 97 R CA 1.823 57.718 56.100 -0.343 0.000 0.951 97 R CB -0.313 29.605 30.300 -0.637 0.000 0.851 97 R HN 0.315 nan 8.270 nan 0.000 0.434 98 E N 0.723 120.683 120.200 -0.399 0.000 2.058 98 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 98 E C 1.896 178.349 176.600 -0.245 0.000 0.997 98 E CA 1.316 57.511 56.400 -0.341 0.000 0.801 98 E CB -0.294 29.186 29.700 -0.365 0.000 0.746 98 E HN 0.503 nan 8.360 nan 0.000 0.450 99 Q N 0.194 119.855 119.800 -0.232 0.000 2.079 99 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 99 Q C 2.387 178.258 176.000 -0.214 0.000 0.974 99 Q CA 0.908 56.590 55.803 -0.201 0.000 0.840 99 Q CB -0.084 28.534 28.738 -0.201 0.000 0.898 99 Q HN 0.240 nan 8.270 nan 0.000 0.430 100 I N 0.963 121.371 120.570 -0.269 0.000 2.151 100 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 100 I C 2.644 178.604 176.117 -0.263 0.000 1.080 100 I CA 1.468 62.544 61.300 -0.374 0.000 1.339 100 I CB -0.358 37.301 38.000 -0.568 0.000 1.039 100 I HN 0.242 nan 8.210 nan 0.000 0.409 101 K N 1.106 121.366 120.400 -0.233 0.000 2.057 101 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 101 K C 2.320 178.847 176.600 -0.122 0.000 1.049 101 K CA 1.379 57.566 56.287 -0.168 0.000 0.931 101 K CB -0.003 32.393 32.500 -0.174 0.000 0.714 101 K HN 0.258 nan 8.250 nan 0.000 0.440 102 R N 0.188 120.612 120.500 -0.128 0.000 2.070 102 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 102 R C 2.394 178.645 176.300 -0.081 0.000 1.138 102 R CA 1.626 57.669 56.100 -0.095 0.000 0.936 102 R CB -0.617 29.624 30.300 -0.099 0.000 0.839 102 R HN 0.049 nan 8.270 nan 0.000 0.429 103 V N 1.817 121.672 119.914 -0.098 0.000 2.332 103 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 103 V C 1.925 177.992 176.094 -0.044 0.000 1.055 103 V CA 1.636 63.891 62.300 -0.074 0.000 1.038 103 V CB -0.338 31.431 31.823 -0.090 0.000 0.651 103 V HN 0.229 nan 8.190 nan 0.000 0.450 104 K N -0.294 120.075 120.400 -0.052 0.000 2.487 104 K HA 0.020 4.340 4.320 -0.000 0.000 0.192 104 K C 0.648 177.240 176.600 -0.014 0.000 1.027 104 K CA 0.349 56.627 56.287 -0.015 0.000 1.054 104 K CB -0.767 31.726 32.500 -0.011 0.000 0.824 104 K HN 0.589 nan 8.250 nan 0.000 0.510 105 D N 1.068 121.450 120.400 -0.029 0.000 2.720 105 D HA -0.184 4.456 4.640 -0.000 0.000 0.229 105 D C -1.035 175.258 176.300 -0.011 0.000 1.198 105 D CA 0.706 54.693 54.000 -0.021 0.000 0.639 105 D CB -0.673 40.121 40.800 -0.011 0.000 1.003 105 D HN 0.126 nan 8.370 nan 0.000 0.411 106 S N 0.057 115.745 115.700 -0.021 0.000 2.547 106 S HA 0.446 4.916 4.470 -0.000 0.000 0.270 106 S C -0.961 173.627 174.600 -0.019 0.000 1.150 106 S CA -0.208 57.989 58.200 -0.005 0.000 0.850 106 S CB 1.431 64.637 63.200 0.010 0.000 1.118 106 S HN 0.221 nan 8.310 nan 0.000 0.461 107 D N 1.302 121.704 120.400 0.004 0.000 2.623 107 D HA 0.230 4.870 4.640 -0.000 0.000 0.252 107 D C -0.640 175.688 176.300 0.047 0.000 1.294 107 D CA -0.215 53.787 54.000 0.004 0.000 0.824 107 D CB 0.111 40.919 40.800 0.012 0.000 1.070 107 D HN 0.420 nan 8.370 nan 0.000 0.487 108 D N 0.808 121.246 120.400 0.063 0.000 2.891 108 D HA 0.129 4.769 4.640 -0.000 0.000 0.312 108 D C -0.030 176.263 176.300 -0.012 0.000 1.354 108 D CA -0.263 53.819 54.000 0.137 0.000 0.838 108 D CB 1.738 42.683 40.800 0.242 0.000 1.117 108 D HN 0.025 nan 8.370 nan 0.000 0.473 109 V N 2.330 122.210 119.914 -0.057 0.000 2.555 109 V HA 0.140 4.260 4.120 -0.000 0.000 0.286 109 V C -1.979 174.020 176.094 -0.159 0.000 1.044 109 V CA -1.237 61.004 62.300 -0.098 0.000 1.026 109 V CB 0.691 32.502 31.823 -0.021 0.000 0.981 109 V HN 0.006 nan 8.190 nan 0.000 0.480 110 P HA 0.262 nan 4.420 nan 0.000 0.266 110 P C -0.460 176.868 177.300 0.047 0.000 1.215 110 P CA 0.498 63.492 63.100 -0.176 0.000 0.763 110 P CB 0.290 31.899 31.700 -0.152 0.000 0.806 111 M N 1.727 121.373 119.600 0.076 0.000 2.622 111 M HA 0.502 4.981 4.480 -0.000 0.000 0.276 111 M C -1.262 175.101 176.300 0.106 0.000 1.265 111 M CA -1.047 54.325 55.300 0.120 0.000 0.850 111 M CB 2.637 35.313 32.600 0.125 0.000 1.720 111 M HN -0.140 nan 8.290 nan 0.000 0.465 112 V N 1.896 121.864 119.914 0.091 0.000 2.760 112 V HA 0.492 4.612 4.120 -0.000 0.000 0.309 112 V C -1.272 174.894 176.094 0.121 0.000 1.077 112 V CA -0.788 61.562 62.300 0.082 0.000 0.910 112 V CB 2.338 34.158 31.823 -0.005 0.000 1.008 112 V HN 0.698 nan 8.190 nan 0.000 0.424 113 L N 5.732 127.083 121.223 0.213 0.000 2.292 113 L HA 0.704 5.044 4.340 -0.000 0.000 0.284 113 L C -0.557 176.473 176.870 0.267 0.000 1.065 113 L CA 0.334 55.370 54.840 0.326 0.000 0.806 113 L CB 1.444 43.791 42.059 0.480 0.000 1.175 113 L HN 0.469 nan 8.230 nan 0.000 0.431 114 V N 4.584 124.587 119.914 0.148 0.000 2.444 114 V HA 0.597 4.717 4.120 -0.000 0.000 0.294 114 V C 0.458 176.321 176.094 -0.385 0.000 1.022 114 V CA -0.450 61.776 62.300 -0.123 0.000 0.850 114 V CB 1.485 33.186 31.823 -0.203 0.000 0.992 114 V HN 0.897 nan 8.190 nan 0.000 0.426 115 G N 2.986 111.479 108.800 -0.512 0.000 2.504 115 G HA2 0.402 4.362 3.960 -0.000 0.000 0.326 115 G HA3 0.402 4.362 3.960 -0.000 0.000 0.326 115 G C -0.374 174.232 174.900 -0.490 0.000 1.073 115 G CA -0.312 44.241 45.100 -0.911 0.000 1.030 115 G HN 0.621 nan 8.290 nan 0.000 0.448 116 N N 1.264 119.708 118.700 -0.428 0.000 2.447 116 N HA 0.306 5.046 4.740 -0.000 0.000 0.271 116 N C 0.714 176.128 175.510 -0.160 0.000 1.226 116 N CA -0.544 52.364 53.050 -0.237 0.000 0.980 116 N CB 0.532 38.913 38.487 -0.178 0.000 1.206 116 N HN 0.479 nan 8.380 nan 0.000 0.558 117 K N -0.643 119.686 120.400 -0.118 0.000 3.192 117 K HA -0.181 4.138 4.320 -0.000 0.000 0.278 117 K C 0.714 177.263 176.600 -0.086 0.000 1.164 117 K CA 0.790 57.024 56.287 -0.088 0.000 0.816 117 K CB -2.711 29.760 32.500 -0.048 0.000 1.256 117 K HN 0.686 nan 8.250 nan 0.000 0.497 118 C N -0.593 118.644 119.300 -0.106 0.000 2.511 118 C HA -0.015 4.445 4.460 -0.000 0.000 0.277 118 C C 1.930 176.872 174.990 -0.079 0.000 1.451 118 C CA 0.532 59.499 59.018 -0.086 0.000 1.735 118 C CB -0.617 27.062 27.740 -0.101 0.000 1.704 118 C HN 0.567 nan 8.230 nan 0.000 0.571 119 D N 1.024 121.367 120.400 -0.094 0.000 2.323 119 D HA 0.002 4.641 4.640 -0.000 0.000 0.209 119 D C 0.715 176.976 176.300 -0.065 0.000 0.973 119 D CA 0.303 54.248 54.000 -0.091 0.000 0.874 119 D CB -0.152 40.569 40.800 -0.131 0.000 0.930 119 D HN 0.536 nan 8.370 nan 0.000 0.521 120 L N 0.716 121.908 121.223 -0.052 0.000 2.350 120 L HA 0.360 4.700 4.340 -0.000 0.000 0.275 120 L C 1.419 178.277 176.870 -0.020 0.000 1.099 120 L CA -0.526 54.296 54.840 -0.030 0.000 0.808 120 L CB 1.614 43.663 42.059 -0.017 0.000 1.149 120 L HN -0.086 nan 8.230 nan 0.000 0.442 121 A N 2.414 125.226 122.820 -0.013 0.000 2.178 121 A HA 0.221 4.541 4.320 -0.000 0.000 0.211 121 A C 1.511 179.093 177.584 -0.003 0.000 1.157 121 A CA 0.664 52.695 52.037 -0.010 0.000 0.780 121 A CB -0.131 18.863 19.000 -0.009 0.000 0.828 121 A HN 0.758 nan 8.150 nan 0.000 0.476 122 A N 0.599 123.421 122.820 0.002 0.000 2.810 122 A HA 0.268 4.588 4.320 -0.000 0.000 0.247 122 A C 0.800 178.391 177.584 0.012 0.000 1.576 122 A CA -0.370 51.672 52.037 0.009 0.000 1.294 122 A CB -0.873 18.136 19.000 0.015 0.000 0.976 122 A HN 0.472 nan 8.150 nan 0.000 0.631 123 R N 0.592 121.095 120.500 0.006 0.000 2.449 123 R HA 0.159 4.499 4.340 -0.000 0.000 0.296 123 R C 0.933 177.235 176.300 0.002 0.000 1.047 123 R CA 1.094 57.199 56.100 0.008 0.000 1.018 123 R CB 0.404 30.706 30.300 0.002 0.000 0.962 123 R HN 0.447 nan 8.270 nan 0.000 0.428 124 T N -0.283 114.274 114.554 0.004 0.000 2.975 124 T HA 0.150 4.500 4.350 -0.000 0.000 0.257 124 T C 0.153 174.815 174.700 -0.063 0.000 1.003 124 T CA -0.249 61.842 62.100 -0.015 0.000 0.932 124 T CB 0.540 69.410 68.868 0.004 0.000 1.087 124 T HN 0.212 nan 8.240 nan 0.000 0.512 125 V N 3.206 123.076 119.914 -0.075 0.000 2.328 125 V HA 0.438 4.558 4.120 -0.000 0.000 0.278 125 V C -0.297 175.709 176.094 -0.146 0.000 1.021 125 V CA -1.049 61.117 62.300 -0.222 0.000 0.838 125 V CB 1.188 32.813 31.823 -0.329 0.000 0.999 125 V HN 0.325 nan 8.190 nan 0.000 0.447 126 E N 2.074 122.171 120.200 -0.172 0.000 2.366 126 E HA 0.170 4.520 4.350 -0.000 0.000 0.266 126 E C 1.319 177.856 176.600 -0.105 0.000 1.051 126 E CA -0.013 56.330 56.400 -0.097 0.000 0.884 126 E CB 1.583 31.234 29.700 -0.082 0.000 1.006 126 E HN 0.571 nan 8.360 nan 0.000 0.417 127 S N 2.406 118.105 115.700 -0.002 0.000 2.372 127 S HA -0.282 4.188 4.470 -0.000 0.000 0.227 127 S C 1.806 176.373 174.600 -0.056 0.000 1.044 127 S CA 2.055 60.300 58.200 0.075 0.000 1.050 127 S CB 0.039 63.328 63.200 0.149 0.000 0.901 127 S HN 0.453 nan 8.310 nan 0.000 0.447 128 R N 0.990 121.457 120.500 -0.056 0.000 2.120 128 R HA 0.017 4.357 4.340 -0.000 0.000 0.234 128 R C 2.397 178.625 176.300 -0.121 0.000 1.123 128 R CA 1.878 57.939 56.100 -0.065 0.000 0.975 128 R CB -0.637 29.638 30.300 -0.042 0.000 0.866 128 R HN 0.596 nan 8.270 nan 0.000 0.446 129 Q N -0.732 118.964 119.800 -0.174 0.000 2.084 129 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 129 Q C 2.103 177.981 176.000 -0.205 0.000 0.978 129 Q CA 1.679 57.367 55.803 -0.192 0.000 0.844 129 Q CB -0.209 28.353 28.738 -0.292 0.000 0.898 129 Q HN 0.458 nan 8.270 nan 0.000 0.426 130 A N 1.087 123.654 122.820 -0.422 0.000 1.898 130 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 130 A C 2.003 179.291 177.584 -0.492 0.000 1.181 130 A CA 1.261 52.988 52.037 -0.516 0.000 0.620 130 A CB -0.432 17.894 19.000 -1.123 0.000 0.819 130 A HN 0.322 nan 8.150 nan 0.000 0.442 131 Q N -0.281 119.269 119.800 -0.417 0.000 2.112 131 Q HA -0.227 4.113 4.340 -0.000 0.000 0.206 131 Q C 1.504 177.457 176.000 -0.079 0.000 0.987 131 Q CA 1.673 57.405 55.803 -0.118 0.000 0.858 131 Q CB -0.274 28.461 28.738 -0.005 0.000 0.905 131 Q HN 0.590 nan 8.270 nan 0.000 0.420 132 D N 0.357 120.699 120.400 -0.096 0.000 2.117 132 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 132 D C 1.801 178.021 176.300 -0.133 0.000 0.982 132 D CA 0.637 54.586 54.000 -0.084 0.000 0.828 132 D CB -0.214 40.543 40.800 -0.072 0.000 0.967 132 D HN 0.089 nan 8.370 nan 0.000 0.464 133 L N 1.085 122.215 121.223 -0.154 0.000 2.017 133 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 133 L C 2.098 178.702 176.870 -0.444 0.000 1.073 133 L CA 1.961 56.610 54.840 -0.317 0.000 0.745 133 L CB -1.003 40.900 42.059 -0.260 0.000 0.894 133 L HN -0.013 nan 8.230 nan 0.000 0.432 134 A N -0.369 122.339 122.820 -0.187 0.000 1.902 134 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 134 A C 2.529 180.105 177.584 -0.013 0.000 1.181 134 A CA 1.808 53.828 52.037 -0.029 0.000 0.623 134 A CB -0.699 18.390 19.000 0.149 0.000 0.818 134 A HN 0.543 nan 8.150 nan 0.000 0.443 135 R N 0.489 120.970 120.500 -0.032 0.000 2.091 135 R HA -0.172 4.168 4.340 -0.000 0.000 0.238 135 R C 2.398 178.691 176.300 -0.012 0.000 1.136 135 R CA 2.213 58.311 56.100 -0.003 0.000 0.959 135 R CB -0.354 29.941 30.300 -0.010 0.000 0.856 135 R HN 0.645 nan 8.270 nan 0.000 0.437 136 S N -0.757 114.882 115.700 -0.101 0.000 2.423 136 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 136 S C 1.412 176.066 174.600 0.090 0.000 1.014 136 S CA 0.668 58.831 58.200 -0.063 0.000 0.965 136 S CB -0.295 62.813 63.200 -0.154 0.000 0.785 136 S HN 0.433 nan 8.310 nan 0.000 0.495 137 Y N 2.008 122.342 120.300 0.057 0.000 2.511 137 Y HA 0.401 4.951 4.550 -0.000 0.000 0.279 137 Y C 1.988 177.931 175.900 0.072 0.000 1.157 137 Y CA -1.058 57.081 58.100 0.064 0.000 1.300 137 Y CB -1.056 37.446 38.460 0.070 0.000 1.052 137 Y HN 0.413 nan 8.280 nan 0.000 0.529 138 G N 1.539 110.457 108.800 0.198 0.000 2.246 138 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.273 138 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.273 138 G C 0.153 175.154 174.900 0.169 0.000 1.055 138 G CA 0.594 45.786 45.100 0.153 0.000 0.851 138 G HN 0.531 nan 8.290 nan 0.000 0.500 139 I N -3.650 117.031 120.570 0.186 0.000 3.002 139 I HA 0.854 5.024 4.170 -0.000 0.000 0.310 139 I C -2.532 173.683 176.117 0.164 0.000 1.087 139 I CA -3.415 57.995 61.300 0.183 0.000 1.017 139 I CB 1.964 40.096 38.000 0.221 0.000 1.226 139 I HN -0.124 nan 8.210 nan 0.000 0.443 140 P HA 0.152 nan 4.420 nan 0.000 0.274 140 P C -1.701 175.723 177.300 0.207 0.000 1.231 140 P CA 0.262 63.445 63.100 0.138 0.000 0.790 140 P CB 0.198 31.949 31.700 0.085 0.000 0.951 141 Y N 2.820 123.159 120.300 0.065 0.000 2.352 141 Y HA 0.629 5.179 4.550 -0.000 0.000 0.339 141 Y C -0.979 174.939 175.900 0.031 0.000 0.992 141 Y CA -0.917 57.227 58.100 0.074 0.000 1.100 141 Y CB 0.798 39.318 38.460 0.100 0.000 1.192 141 Y HN 0.203 nan 8.280 nan 0.000 0.458 142 I N 5.790 126.014 120.570 -0.578 0.000 2.533 142 I HA 0.323 4.493 4.170 -0.000 0.000 0.290 142 I C -0.857 174.826 176.117 -0.722 0.000 1.056 142 I CA -0.904 60.068 61.300 -0.547 0.000 1.057 142 I CB 2.300 40.137 38.000 -0.271 0.000 1.240 142 I HN 0.559 nan 8.210 nan 0.000 0.423 143 E N 3.809 123.656 120.200 -0.590 0.000 2.231 143 E HA 0.531 4.880 4.350 -0.000 0.000 0.277 143 E C -0.630 175.805 176.600 -0.275 0.000 0.999 143 E CA -0.458 55.685 56.400 -0.428 0.000 0.827 143 E CB 2.208 31.729 29.700 -0.297 0.000 1.101 143 E HN 0.678 nan 8.360 nan 0.000 0.393 144 T N -1.281 113.128 114.554 -0.240 0.000 2.883 144 T HA 0.538 4.888 4.350 -0.000 0.000 0.296 144 T C -0.577 174.027 174.700 -0.160 0.000 1.117 144 T CA -0.938 61.051 62.100 -0.185 0.000 1.006 144 T CB 1.798 70.561 68.868 -0.175 0.000 1.191 144 T HN 0.232 nan 8.240 nan 0.000 0.508 145 S N -0.229 115.384 115.700 -0.145 0.000 2.779 145 S HA 0.589 5.059 4.470 -0.000 0.000 0.293 145 S C 1.173 175.676 174.600 -0.162 0.000 1.150 145 S CA -0.166 57.938 58.200 -0.159 0.000 1.057 145 S CB 0.685 63.779 63.200 -0.176 0.000 1.021 145 S HN 1.180 nan 8.310 nan 0.000 0.485 146 A N 4.977 127.724 122.820 -0.121 0.000 2.024 146 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 146 A C 2.007 179.428 177.584 -0.271 0.000 1.164 146 A CA 1.736 53.742 52.037 -0.052 0.000 0.643 146 A CB -0.436 18.649 19.000 0.142 0.000 0.806 146 A HN 0.831 nan 8.150 nan 0.000 0.451 147 K N -0.463 119.510 120.400 -0.712 0.000 2.025 147 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 147 K C 1.899 178.161 176.600 -0.564 0.000 1.049 147 K CA 1.873 57.379 56.287 -1.301 0.000 0.933 147 K CB -0.211 31.569 32.500 -1.200 0.000 0.714 147 K HN 0.581 nan 8.250 nan 0.000 0.438 148 T N -2.519 111.830 114.554 -0.342 0.000 3.086 148 T HA 0.220 4.570 4.350 -0.000 0.000 0.250 148 T C 0.592 175.205 174.700 -0.145 0.000 1.074 148 T CA -0.089 61.889 62.100 -0.204 0.000 0.988 148 T CB 0.046 68.816 68.868 -0.163 0.000 0.988 148 T HN 0.352 nan 8.240 nan 0.000 0.530 149 R N -0.241 120.171 120.500 -0.146 0.000 3.785 149 R HA -0.175 4.165 4.340 -0.000 0.000 0.476 149 R C 0.317 176.553 176.300 -0.107 0.000 0.905 149 R CA 0.988 57.023 56.100 -0.108 0.000 1.412 149 R CB -1.940 28.308 30.300 -0.087 0.000 2.077 149 R HN 0.670 nan 8.270 nan 0.000 0.504 150 Q N 0.831 120.563 119.800 -0.115 0.000 2.320 150 Q HA 0.080 4.420 4.340 -0.000 0.000 0.311 150 Q C 1.261 177.191 176.000 -0.116 0.000 1.083 150 Q CA 1.576 57.313 55.803 -0.110 0.000 1.001 150 Q CB 0.210 28.881 28.738 -0.111 0.000 1.074 150 Q HN 0.417 nan 8.270 nan 0.000 0.379 151 G N 2.388 111.120 108.800 -0.114 0.000 2.189 151 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.267 151 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.267 151 G C 0.601 175.430 174.900 -0.118 0.000 0.975 151 G CA 0.348 45.373 45.100 -0.125 0.000 0.644 151 G HN 0.565 nan 8.290 nan 0.000 0.537 152 V N 0.373 120.230 119.914 -0.095 0.000 2.270 152 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 152 V C 2.586 178.673 176.094 -0.011 0.000 1.043 152 V CA 2.766 65.049 62.300 -0.028 0.000 1.014 152 V CB -0.522 31.282 31.823 -0.032 0.000 0.645 152 V HN 0.590 nan 8.190 nan 0.000 0.447 153 E N 0.060 120.152 120.200 -0.179 0.000 2.077 153 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 153 E C 1.986 178.328 176.600 -0.430 0.000 0.989 153 E CA 1.474 57.600 56.400 -0.456 0.000 0.800 153 E CB -0.248 29.112 29.700 -0.567 0.000 0.746 153 E HN 0.635 nan 8.360 nan 0.000 0.452 154 D N 0.801 121.068 120.400 -0.222 0.000 2.123 154 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 154 D C 1.894 178.154 176.300 -0.067 0.000 0.992 154 D CA 1.290 55.223 54.000 -0.111 0.000 0.833 154 D CB -0.322 40.424 40.800 -0.090 0.000 0.954 154 D HN 0.158 nan 8.370 nan 0.000 0.455 155 A N 0.541 123.300 122.820 -0.103 0.000 1.858 155 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 155 A C 2.148 179.645 177.584 -0.145 0.000 1.190 155 A CA 1.172 53.108 52.037 -0.167 0.000 0.617 155 A CB -1.091 17.736 19.000 -0.289 0.000 0.827 155 A HN 0.147 nan 8.150 nan 0.000 0.443 156 F N -1.747 118.160 119.950 -0.071 0.000 2.146 156 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 156 F C 2.323 178.211 175.800 0.146 0.000 1.096 156 F CA 1.309 59.314 58.000 0.009 0.000 1.275 156 F CB -0.559 38.440 39.000 -0.003 0.000 1.008 156 F HN 0.237 nan 8.300 nan 0.000 0.480 157 Y N 0.262 120.619 120.300 0.094 0.000 2.224 157 Y HA -0.173 4.377 4.550 -0.000 0.000 0.289 157 Y C 2.690 178.565 175.900 -0.041 0.000 1.146 157 Y CA 1.122 59.222 58.100 -0.001 0.000 1.182 157 Y CB -1.800 36.657 38.460 -0.005 0.000 0.983 157 Y HN 0.008 nan 8.280 nan 0.000 0.524 158 T N 0.726 115.361 114.554 0.134 0.000 2.788 158 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 158 T C 2.071 176.783 174.700 0.020 0.000 1.044 158 T CA 1.237 63.367 62.100 0.049 0.000 1.139 158 T CB -0.628 68.250 68.868 0.017 0.000 0.867 158 T HN 0.155 nan 8.240 nan 0.000 0.454 159 L N 1.367 122.594 121.223 0.008 0.000 2.046 159 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 159 L C 2.427 179.268 176.870 -0.049 0.000 1.077 159 L CA 1.468 56.299 54.840 -0.015 0.000 0.747 159 L CB -0.871 41.165 42.059 -0.038 0.000 0.896 159 L HN 0.074 nan 8.230 nan 0.000 0.432 160 V N 0.109 119.962 119.914 -0.102 0.000 2.287 160 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 160 V C 2.691 178.629 176.094 -0.259 0.000 1.053 160 V CA 2.254 64.351 62.300 -0.339 0.000 1.027 160 V CB -0.661 30.865 31.823 -0.495 0.000 0.646 160 V HN 0.478 nan 8.190 nan 0.000 0.447 161 R N -0.377 120.047 120.500 -0.128 0.000 2.193 161 R HA -0.122 4.218 4.340 -0.000 0.000 0.229 161 R C 2.187 178.496 176.300 0.015 0.000 1.110 161 R CA 0.958 57.027 56.100 -0.053 0.000 0.988 161 R CB -0.185 30.104 30.300 -0.018 0.000 0.871 161 R HN 0.554 nan 8.270 nan 0.000 0.458 162 E N 0.752 120.975 120.200 0.038 0.000 2.076 162 E HA -0.068 4.281 4.350 -0.000 0.000 0.190 162 E C 2.072 178.793 176.600 0.202 0.000 0.979 162 E CA 0.754 57.230 56.400 0.128 0.000 0.807 162 E CB -0.024 29.744 29.700 0.113 0.000 0.761 162 E HN 0.350 nan 8.360 nan 0.000 0.454 163 I N 0.935 121.563 120.570 0.096 0.000 2.264 163 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 163 I C 2.442 178.675 176.117 0.194 0.000 1.111 163 I CA 1.211 62.590 61.300 0.132 0.000 1.382 163 I CB -0.254 37.818 38.000 0.120 0.000 1.060 163 I HN -0.008 nan 8.210 nan 0.000 0.418 164 R N 0.307 120.887 120.500 0.133 0.000 2.189 164 R HA -0.120 4.220 4.340 -0.000 0.000 0.218 164 R C 2.075 178.438 176.300 0.104 0.000 1.074 164 R CA 0.797 56.975 56.100 0.129 0.000 0.991 164 R CB -0.153 30.190 30.300 0.070 0.000 0.883 164 R HN 0.491 nan 8.270 nan 0.000 0.457 165 Q N -0.808 119.057 119.800 0.108 0.000 2.435 165 Q HA -0.022 4.318 4.340 -0.000 0.000 0.207 165 Q C -0.105 175.841 176.000 -0.091 0.000 0.956 165 Q CA 0.642 56.452 55.803 0.012 0.000 0.917 165 Q CB 0.253 28.980 28.738 -0.018 0.000 0.997 165 Q HN 0.418 nan 8.270 nan 0.000 0.497 166 H N 0.000 119.102 119.070 0.053 0.000 2.539 166 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 166 H CA 0.000 56.081 56.048 0.054 0.000 1.023 166 H CB 0.000 29.800 29.762 0.063 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496