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 1ctq_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 -0.084 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 T N 1.893 116.380 114.554 -0.111 0.000 2.908 2 T HA 0.223 4.576 4.350 0.005 0.000 0.301 2 T C -0.531 173.992 174.700 -0.295 0.000 1.019 2 T CA 0.334 62.299 62.100 -0.225 0.000 1.152 2 T CB -0.064 68.652 68.868 -0.253 0.000 0.966 2 T HN 0.545 nan 8.240 nan 0.000 0.540 3 E N 1.634 121.610 120.200 -0.372 0.000 2.199 3 E HA 0.385 4.738 4.350 0.005 0.000 0.269 3 E C -1.321 174.995 176.600 -0.473 0.000 0.899 3 E CA -0.730 55.494 56.400 -0.293 0.000 0.772 3 E CB 1.480 31.095 29.700 -0.141 0.000 1.155 3 E HN 0.555 nan 8.360 nan 0.000 0.408 4 Y N 1.332 121.628 120.300 -0.008 0.000 2.328 4 Y HA 0.270 4.822 4.550 0.003 0.000 0.333 4 Y C -0.179 175.710 175.900 -0.018 0.000 0.958 4 Y CA -0.914 57.180 58.100 -0.010 0.000 1.167 4 Y CB 1.334 39.793 38.460 -0.000 0.000 1.151 4 Y HN 0.185 nan 8.280 nan 0.000 0.470 5 K N 5.333 125.777 120.400 0.074 0.000 2.250 5 K HA 0.414 4.737 4.320 0.005 0.000 0.285 5 K C -0.942 175.627 176.600 -0.051 0.000 1.097 5 K CA -0.080 56.212 56.287 0.008 0.000 0.913 5 K CB 0.446 32.935 32.500 -0.019 0.000 1.179 5 K HN 0.554 nan 8.250 nan 0.000 0.462 6 L N 3.020 124.222 121.223 -0.035 0.000 2.322 6 L HA 0.563 4.906 4.340 0.005 0.000 0.279 6 L C -0.314 176.463 176.870 -0.155 0.000 1.036 6 L CA -1.283 53.502 54.840 -0.093 0.000 0.807 6 L CB 1.514 43.615 42.059 0.071 0.000 1.226 6 L HN 0.200 nan 8.230 nan 0.000 0.433 7 V N 2.955 122.683 119.914 -0.310 0.000 2.638 7 V HA 0.387 4.510 4.120 0.005 0.000 0.306 7 V C -0.229 175.805 176.094 -0.099 0.000 1.052 7 V CA -0.672 61.493 62.300 -0.225 0.000 0.885 7 V CB 2.500 34.152 31.823 -0.286 0.000 0.999 7 V HN 0.435 nan 8.190 nan 0.000 0.424 8 V N 5.560 125.441 119.914 -0.055 0.000 2.350 8 V HA 0.643 4.766 4.120 0.005 0.000 0.276 8 V C -0.008 176.063 176.094 -0.039 0.000 1.028 8 V CA -0.426 61.851 62.300 -0.038 0.000 0.860 8 V CB 1.424 33.238 31.823 -0.014 0.000 0.990 8 V HN 0.763 nan 8.190 nan 0.000 0.453 9 V N 2.032 121.927 119.914 -0.032 0.000 3.074 9 V HA 1.167 5.290 4.120 0.005 0.000 0.314 9 V C 0.064 175.939 176.094 -0.365 0.000 1.117 9 V CA -0.078 62.152 62.300 -0.117 0.000 1.014 9 V CB 1.665 33.497 31.823 0.015 0.000 1.057 9 V HN 1.444 nan 8.190 nan 0.000 0.438 10 G N 0.053 108.444 108.800 -0.681 0.000 2.353 10 G HA2 0.615 4.578 3.960 0.005 0.000 0.308 10 G HA3 0.615 4.578 3.960 0.005 0.000 0.308 10 G C -0.409 174.364 174.900 -0.210 0.000 1.418 10 G CA -0.093 44.608 45.100 -0.664 0.000 0.966 10 G HN 1.994 nan 8.290 nan 0.000 0.638 11 A N -0.545 122.282 122.820 0.012 0.000 2.429 11 A HA 0.674 4.997 4.320 0.005 0.000 0.242 11 A C 1.384 179.029 177.584 0.103 0.000 1.088 11 A CA 0.927 53.061 52.037 0.162 0.000 0.784 11 A CB -0.065 19.047 19.000 0.186 0.000 1.038 11 A HN 2.390 nan 8.150 nan 0.000 0.501 12 G N -1.046 107.820 108.800 0.111 0.000 2.305 12 G HA2 0.507 4.471 3.960 0.005 0.000 0.243 12 G HA3 0.507 4.471 3.960 0.005 0.000 0.243 12 G C 1.194 176.130 174.900 0.060 0.000 1.288 12 G CA 0.502 45.647 45.100 0.074 0.000 0.901 12 G HN 2.337 nan 8.290 nan 0.000 0.516 13 G N 0.063 108.880 108.800 0.028 0.000 2.159 13 G HA2 -0.225 3.738 3.960 0.005 0.000 0.256 13 G HA3 -0.225 3.738 3.960 0.005 0.000 0.256 13 G C 1.224 176.150 174.900 0.043 0.000 0.977 13 G CA 0.856 45.972 45.100 0.027 0.000 0.652 13 G HN 1.963 nan 8.290 nan 0.000 0.531 14 V N -2.395 117.544 119.914 0.041 0.000 3.041 14 V HA 0.528 4.651 4.120 0.005 0.000 0.260 14 V C 1.891 177.992 176.094 0.012 0.000 1.105 14 V CA 1.675 63.998 62.300 0.039 0.000 1.125 14 V CB -0.140 31.710 31.823 0.045 0.000 0.730 14 V HN 2.259 nan 8.190 nan 0.000 0.479 15 G N 0.145 108.952 108.800 0.011 0.000 2.145 15 G HA2 -0.190 3.773 3.960 0.005 0.000 0.145 15 G HA3 -0.190 3.773 3.960 0.005 0.000 0.145 15 G C 0.513 175.412 174.900 -0.002 0.000 1.017 15 G CA 0.234 45.344 45.100 0.017 0.000 0.682 15 G HN 0.463 nan 8.290 nan 0.000 0.504 16 K N 0.504 120.896 120.400 -0.013 0.000 2.009 16 K HA -0.084 4.239 4.320 0.005 0.000 0.210 16 K C 2.564 179.163 176.600 -0.002 0.000 1.049 16 K CA 1.864 58.143 56.287 -0.014 0.000 0.929 16 K CB -0.248 32.239 32.500 -0.021 0.000 0.714 16 K HN 0.321 nan 8.250 nan 0.000 0.440 17 S N 0.829 116.521 115.700 -0.013 0.000 2.387 17 S HA -0.076 4.397 4.470 0.005 0.000 0.226 17 S C 2.162 176.722 174.600 -0.067 0.000 1.026 17 S CA 1.022 59.203 58.200 -0.032 0.000 0.972 17 S CB -0.164 63.025 63.200 -0.018 0.000 0.814 17 S HN 0.426 nan 8.310 nan 0.000 0.477 18 A N 1.531 124.332 122.820 -0.031 0.000 1.933 18 A HA 0.020 4.343 4.320 0.005 0.000 0.218 18 A C 2.099 179.685 177.584 0.003 0.000 1.175 18 A CA 1.030 53.064 52.037 -0.005 0.000 0.628 18 A CB -0.687 18.385 19.000 0.119 0.000 0.814 18 A HN 0.435 nan 8.150 nan 0.000 0.444 19 L N -0.830 120.407 121.223 0.022 0.000 2.017 19 L HA -0.165 4.178 4.340 0.005 0.000 0.208 19 L C 2.834 179.727 176.870 0.037 0.000 1.073 19 L CA 1.844 56.725 54.840 0.068 0.000 0.745 19 L CB -0.823 41.299 42.059 0.105 0.000 0.894 19 L HN 0.357 nan 8.230 nan 0.000 0.432 20 T N 0.033 114.573 114.554 -0.023 0.000 2.708 20 T HA -0.133 4.220 4.350 0.005 0.000 0.266 20 T C 1.888 176.298 174.700 -0.484 0.000 1.037 20 T CA 1.330 63.274 62.100 -0.261 0.000 1.146 20 T CB -0.185 68.521 68.868 -0.271 0.000 0.865 20 T HN 0.186 nan 8.240 nan 0.000 0.435 21 I N 0.886 121.205 120.570 -0.418 0.000 2.315 21 I HA -0.159 4.014 4.170 0.005 0.000 0.248 21 I C 2.788 178.684 176.117 -0.367 0.000 1.117 21 I CA 0.985 62.029 61.300 -0.427 0.000 1.404 21 I CB -0.319 37.461 38.000 -0.368 0.000 1.071 21 I HN 0.175 nan 8.210 nan 0.000 0.419 22 Q N 1.239 120.878 119.800 -0.268 0.000 2.050 22 Q HA -0.233 4.110 4.340 0.005 0.000 0.202 22 Q C 2.100 177.978 176.000 -0.203 0.000 0.980 22 Q CA 1.861 57.551 55.803 -0.187 0.000 0.840 22 Q CB -0.451 28.234 28.738 -0.089 0.000 0.898 22 Q HN 0.447 nan 8.270 nan 0.000 0.424 23 L N -0.512 120.540 121.223 -0.285 0.000 2.017 23 L HA -0.136 4.207 4.340 0.005 0.000 0.208 23 L C 1.886 178.579 176.870 -0.295 0.000 1.073 23 L CA 1.595 56.216 54.840 -0.365 0.000 0.745 23 L CB -0.356 41.252 42.059 -0.752 0.000 0.894 23 L HN 0.307 nan 8.230 nan 0.000 0.432 24 I N -1.027 119.350 120.570 -0.321 0.000 2.400 24 I HA -0.111 4.062 4.170 0.005 0.000 0.248 24 I C 1.697 177.753 176.117 -0.102 0.000 1.109 24 I CA 1.120 62.293 61.300 -0.211 0.000 1.425 24 I CB -0.965 36.880 38.000 -0.260 0.000 1.094 24 I HN 0.455 nan 8.210 nan 0.000 0.425 25 Q N 0.121 119.864 119.800 -0.094 0.000 2.159 25 Q HA 0.136 4.479 4.340 0.005 0.000 0.217 25 Q C -0.219 175.852 176.000 0.118 0.000 0.818 25 Q CA -0.247 55.584 55.803 0.047 0.000 1.008 25 Q CB 0.281 29.115 28.738 0.160 0.000 1.148 25 Q HN 0.312 nan 8.270 nan 0.000 0.491 26 N N 1.919 120.622 118.700 0.004 0.000 2.714 26 N HA -0.214 4.529 4.740 0.005 0.000 0.252 26 N C -1.501 174.099 175.510 0.150 0.000 1.014 26 N CA 1.292 54.365 53.050 0.039 0.000 0.735 26 N CB -1.295 37.215 38.487 0.038 0.000 0.924 26 N HN 0.712 nan 8.380 nan 0.000 0.540 27 H N -3.187 115.885 119.070 0.004 0.000 3.037 27 H HA 0.516 5.076 4.556 0.006 0.000 0.355 27 H C -1.302 174.086 175.328 0.101 0.000 1.263 27 H CA -1.219 54.855 56.048 0.044 0.000 1.129 27 H CB 0.216 29.990 29.762 0.021 0.000 1.861 27 H HN -0.020 nan 8.280 nan 0.000 0.546 28 F N 2.980 122.919 119.950 -0.018 0.000 2.404 28 F HA 0.382 4.912 4.527 0.005 0.000 0.358 28 F C -0.625 175.174 175.800 -0.001 0.000 1.120 28 F CA -1.122 56.842 58.000 -0.060 0.000 1.144 28 F CB 0.952 39.940 39.000 -0.020 0.000 1.133 28 F HN 0.551 nan 8.300 nan 0.000 0.495 29 V N 7.451 127.050 119.914 -0.525 0.000 2.408 29 V HA 0.179 4.302 4.120 0.005 0.000 0.267 29 V C 0.644 176.192 176.094 -0.910 0.000 1.047 29 V CA 0.026 62.040 62.300 -0.477 0.000 0.937 29 V CB 0.945 32.623 31.823 -0.242 0.000 0.999 29 V HN 0.904 nan 8.190 nan 0.000 0.472 30 D N 3.474 123.458 120.400 -0.693 0.000 2.305 30 D HA 0.008 4.651 4.640 0.005 0.000 0.206 30 D C 0.820 176.992 176.300 -0.214 0.000 0.974 30 D CA 0.284 53.958 54.000 -0.544 0.000 0.871 30 D CB 0.519 41.171 40.800 -0.247 0.000 0.947 30 D HN 0.865 nan 8.370 nan 0.000 0.516 31 E N 0.068 120.183 120.200 -0.141 0.000 2.371 31 E HA -0.062 4.292 4.350 0.005 0.000 0.257 31 E C -0.328 176.291 176.600 0.031 0.000 1.134 31 E CA -0.584 55.805 56.400 -0.018 0.000 0.919 31 E CB 0.488 30.188 29.700 -0.001 0.000 1.025 31 E HN 0.072 nan 8.360 nan 0.000 0.438 32 Y N 1.105 121.387 120.300 -0.030 0.000 2.480 32 Y HA 0.174 4.728 4.550 0.006 0.000 0.341 32 Y C -0.717 175.183 175.900 -0.001 0.000 1.031 32 Y CA 0.168 58.263 58.100 -0.008 0.000 1.295 32 Y CB 0.558 39.020 38.460 0.003 0.000 1.162 32 Y HN 0.477 nan 8.280 nan 0.000 0.523 33 D N 7.721 127.967 120.400 -0.258 0.000 2.752 33 D HA 0.264 4.907 4.640 0.005 0.000 0.242 33 D C -2.903 173.283 176.300 -0.189 0.000 1.295 33 D CA -1.209 52.706 54.000 -0.141 0.000 0.846 33 D CB 0.575 41.350 40.800 -0.041 0.000 1.454 33 D HN 0.297 nan 8.370 nan 0.000 0.535 34 P HA 0.177 nan 4.420 nan 0.000 0.266 34 P C -0.290 176.991 177.300 -0.032 0.000 1.195 34 P CA 0.026 63.029 63.100 -0.161 0.000 0.768 34 P CB 0.728 32.357 31.700 -0.117 0.000 0.838 35 T N 2.322 116.877 114.554 0.002 0.000 2.909 35 T HA 0.332 4.685 4.350 0.005 0.000 0.286 35 T C 1.459 176.183 174.700 0.040 0.000 1.002 35 T CA -0.327 61.782 62.100 0.016 0.000 1.074 35 T CB 0.874 69.749 68.868 0.013 0.000 0.984 35 T HN 0.220 nan 8.240 nan 0.000 0.495 36 I N 0.544 121.078 120.570 -0.059 0.000 2.726 36 I HA 0.279 4.452 4.170 0.005 0.000 0.243 36 I C 0.858 176.814 176.117 -0.267 0.000 1.082 36 I CA 0.279 61.403 61.300 -0.292 0.000 1.447 36 I CB 0.376 38.156 38.000 -0.366 0.000 1.250 36 I HN 0.544 nan 8.210 nan 0.000 0.453 37 E N 0.906 121.000 120.200 -0.177 0.000 2.349 37 E HA 0.195 4.548 4.350 0.005 0.000 0.290 37 E C -1.911 174.626 176.600 -0.105 0.000 0.901 37 E CA -0.428 55.896 56.400 -0.126 0.000 0.800 37 E CB 1.347 30.975 29.700 -0.120 0.000 1.303 37 E HN 0.042 nan 8.360 nan 0.000 0.397 38 D N 1.652 122.003 120.400 -0.081 0.000 2.342 38 D HA 0.354 4.997 4.640 0.005 0.000 0.243 38 D C -0.915 175.290 176.300 -0.158 0.000 1.019 38 D CA -0.356 53.562 54.000 -0.137 0.000 0.864 38 D CB 2.107 42.844 40.800 -0.106 0.000 1.315 38 D HN 0.267 nan 8.370 nan 0.000 0.468 39 S N 1.187 116.712 115.700 -0.292 0.000 2.513 39 S HA 0.647 5.120 4.470 0.005 0.000 0.299 39 S C -1.614 172.754 174.600 -0.388 0.000 1.087 39 S CA -0.605 57.479 58.200 -0.193 0.000 1.012 39 S CB 0.619 63.750 63.200 -0.115 0.000 1.044 39 S HN 0.315 nan 8.310 nan 0.000 0.485 40 Y N 1.828 122.104 120.300 -0.040 0.000 2.391 40 Y HA 0.579 5.132 4.550 0.005 0.000 0.341 40 Y C 0.372 176.251 175.900 -0.035 0.000 0.965 40 Y CA -0.782 57.294 58.100 -0.041 0.000 1.067 40 Y CB 1.966 40.391 38.460 -0.058 0.000 1.199 40 Y HN 0.581 nan 8.280 nan 0.000 0.450 41 R N 2.854 123.409 120.500 0.091 0.000 2.480 41 R HA 0.544 4.887 4.340 0.005 0.000 0.306 41 R C -1.193 175.137 176.300 0.050 0.000 0.958 41 R CA -0.973 55.157 56.100 0.051 0.000 0.861 41 R CB 1.999 32.308 30.300 0.015 0.000 1.171 41 R HN 0.526 nan 8.270 nan 0.000 0.445 42 K N 2.428 122.852 120.400 0.040 0.000 2.535 42 K HA 0.186 4.509 4.320 0.005 0.000 0.250 42 K C -1.125 175.491 176.600 0.025 0.000 0.948 42 K CA -0.603 55.701 56.287 0.028 0.000 0.796 42 K CB 1.916 34.426 32.500 0.017 0.000 1.216 42 K HN 0.512 nan 8.250 nan 0.000 0.432 43 Q N 2.600 122.411 119.800 0.019 0.000 2.293 43 Q HA 0.264 4.607 4.340 0.005 0.000 0.263 43 Q C -0.036 175.975 176.000 0.018 0.000 1.002 43 Q CA -0.468 55.345 55.803 0.018 0.000 0.910 43 Q CB 1.134 29.878 28.738 0.010 0.000 1.185 43 Q HN 0.445 nan 8.270 nan 0.000 0.401 44 V N -0.806 119.120 119.914 0.020 0.000 3.156 44 V HA 0.747 4.870 4.120 0.005 0.000 0.310 44 V C -0.778 175.313 176.094 -0.004 0.000 1.234 44 V CA -0.996 61.311 62.300 0.013 0.000 1.065 44 V CB 2.143 33.979 31.823 0.022 0.000 1.088 44 V HN 0.383 nan 8.190 nan 0.000 0.451 45 V N 1.781 121.680 119.914 -0.025 0.000 2.443 45 V HA 0.574 4.697 4.120 0.005 0.000 0.293 45 V C -0.572 175.449 176.094 -0.121 0.000 1.021 45 V CA -0.138 62.135 62.300 -0.046 0.000 0.848 45 V CB 1.193 33.002 31.823 -0.023 0.000 0.998 45 V HN 0.733 nan 8.190 nan 0.000 0.424 46 I N 3.841 124.309 120.570 -0.171 0.000 2.410 46 I HA 0.441 4.614 4.170 0.005 0.000 0.286 46 I C -0.094 175.906 176.117 -0.196 0.000 1.009 46 I CA -0.524 60.576 61.300 -0.335 0.000 1.111 46 I CB 1.751 39.428 38.000 -0.539 0.000 1.262 46 I HN 0.637 nan 8.210 nan 0.000 0.443 47 D N 5.275 125.582 120.400 -0.156 0.000 2.737 47 D HA -0.219 4.424 4.640 0.005 0.000 0.233 47 D C 1.156 177.427 176.300 -0.048 0.000 1.155 47 D CA 1.431 55.384 54.000 -0.078 0.000 0.667 47 D CB -0.947 39.810 40.800 -0.071 0.000 1.060 47 D HN 1.174 nan 8.370 nan 0.000 0.427 48 G N 0.162 108.935 108.800 -0.045 0.000 2.179 48 G HA2 -0.369 3.594 3.960 0.005 0.000 0.260 48 G HA3 -0.369 3.594 3.960 0.005 0.000 0.260 48 G C 0.087 174.977 174.900 -0.016 0.000 0.977 48 G CA 0.565 45.651 45.100 -0.024 0.000 0.641 48 G HN 0.596 nan 8.290 nan 0.000 0.533 49 E N 1.269 121.458 120.200 -0.018 0.000 2.229 49 E HA 0.461 4.814 4.350 0.005 0.000 0.283 49 E C -0.028 176.576 176.600 0.008 0.000 1.030 49 E CA -0.241 56.163 56.400 0.006 0.000 0.836 49 E CB 0.413 30.135 29.700 0.037 0.000 1.068 49 E HN 0.107 nan 8.360 nan 0.000 0.401 50 T N 4.232 118.792 114.554 0.010 0.000 2.834 50 T HA 0.238 4.591 4.350 0.005 0.000 0.298 50 T C -0.255 174.460 174.700 0.024 0.000 0.966 50 T CA -0.247 61.859 62.100 0.009 0.000 1.141 50 T CB -0.408 68.462 68.868 0.002 0.000 0.905 50 T HN 0.599 nan 8.240 nan 0.000 0.535 51 C N 3.148 122.470 119.300 0.037 0.000 3.311 51 C HA 0.790 5.253 4.460 0.005 0.000 0.325 51 C C -1.028 173.996 174.990 0.055 0.000 1.352 51 C CA -1.471 57.583 59.018 0.059 0.000 1.308 51 C CB 0.264 28.127 27.740 0.206 0.000 1.619 51 C HN 0.798 nan 8.230 nan 0.000 0.469 52 L N 1.746 122.990 121.223 0.035 0.000 2.272 52 L HA 0.699 5.042 4.340 0.005 0.000 0.289 52 L C -0.807 176.118 176.870 0.091 0.000 1.032 52 L CA -0.384 54.479 54.840 0.038 0.000 0.810 52 L CB 0.899 42.958 42.059 0.001 0.000 1.205 52 L HN 0.710 nan 8.230 nan 0.000 0.422 53 L N 5.003 126.282 121.223 0.095 0.000 2.315 53 L HA 0.315 4.658 4.340 0.005 0.000 0.283 53 L C -0.241 176.672 176.870 0.072 0.000 1.089 53 L CA 0.282 55.186 54.840 0.107 0.000 0.833 53 L CB 0.554 42.654 42.059 0.069 0.000 1.170 53 L HN 0.553 nan 8.230 nan 0.000 0.442 54 D N 5.048 125.492 120.400 0.074 0.000 2.477 54 D HA 0.335 4.979 4.640 0.005 0.000 0.239 54 D C -0.570 175.763 176.300 0.055 0.000 1.102 54 D CA -0.207 53.823 54.000 0.049 0.000 0.901 54 D CB 0.271 41.086 40.800 0.025 0.000 1.026 54 D HN 0.298 nan 8.370 nan 0.000 0.515 55 I N 3.270 123.888 120.570 0.081 0.000 2.377 55 I HA 0.286 4.459 4.170 0.005 0.000 0.293 55 I C -0.362 175.813 176.117 0.097 0.000 0.987 55 I CA -1.151 60.206 61.300 0.095 0.000 1.185 55 I CB 1.993 40.061 38.000 0.112 0.000 1.341 55 I HN 0.177 nan 8.210 nan 0.000 0.455 56 L N 6.286 127.524 121.223 0.025 0.000 2.280 56 L HA 0.396 4.739 4.340 0.005 0.000 0.287 56 L C -0.601 176.240 176.870 -0.048 0.000 1.023 56 L CA -0.107 54.715 54.840 -0.031 0.000 0.819 56 L CB 1.053 43.041 42.059 -0.118 0.000 1.212 56 L HN 0.462 nan 8.230 nan 0.000 0.420 57 D N 3.081 123.495 120.400 0.023 0.000 2.317 57 D HA 0.362 5.005 4.640 0.005 0.000 0.234 57 D C -0.152 176.110 176.300 -0.064 0.000 1.112 57 D CA -0.107 53.908 54.000 0.024 0.000 0.840 57 D CB 0.998 41.894 40.800 0.160 0.000 1.078 57 D HN 0.622 nan 8.370 nan 0.000 0.486 58 T N 0.544 115.027 114.554 -0.118 0.000 2.937 58 T HA 0.775 5.129 4.350 0.005 0.000 0.283 58 T C 0.191 174.897 174.700 0.010 0.000 1.012 58 T CA -0.968 61.048 62.100 -0.139 0.000 0.997 58 T CB 1.378 70.051 68.868 -0.324 0.000 1.136 58 T HN 0.376 nan 8.240 nan 0.000 0.551 59 A N 0.079 122.962 122.820 0.105 0.000 2.354 59 A HA 0.633 4.956 4.320 0.005 0.000 0.269 59 A C 1.492 179.213 177.584 0.228 0.000 1.109 59 A CA -0.269 51.889 52.037 0.203 0.000 0.800 59 A CB 0.018 19.265 19.000 0.412 0.000 1.045 59 A HN 1.183 nan 8.150 nan 0.000 0.489 60 G N 0.621 109.526 108.800 0.174 0.000 2.572 60 G HA2 0.089 4.052 3.960 0.005 0.000 0.216 60 G HA3 0.089 4.052 3.960 0.005 0.000 0.216 60 G C 0.629 175.640 174.900 0.184 0.000 1.133 60 G CA 0.467 45.675 45.100 0.181 0.000 0.791 60 G HN 0.891 nan 8.290 nan 0.000 0.538 61 Q N 0.425 120.323 119.800 0.164 0.000 2.288 61 Q HA 0.365 4.708 4.340 0.005 0.000 0.254 61 Q C 0.246 176.255 176.000 0.014 0.000 0.932 61 Q CA -0.365 55.464 55.803 0.043 0.000 0.902 61 Q CB 1.579 30.277 28.738 -0.066 0.000 1.203 61 Q HN 0.312 nan 8.270 nan 0.000 0.415 62 E N 2.028 122.218 120.200 -0.016 0.000 2.130 62 E HA -0.255 4.098 4.350 0.005 0.000 0.196 62 E C 1.078 177.635 176.600 -0.072 0.000 0.998 62 E CA 1.848 58.232 56.400 -0.027 0.000 0.806 62 E CB 0.093 29.772 29.700 -0.036 0.000 0.738 62 E HN 0.695 nan 8.360 nan 0.000 0.459 63 E N -0.012 120.078 120.200 -0.183 0.000 2.331 63 E HA -0.174 4.179 4.350 0.005 0.000 0.199 63 E C 0.222 176.690 176.600 -0.220 0.000 1.008 63 E CA 0.873 57.127 56.400 -0.243 0.000 0.843 63 E CB -0.204 29.279 29.700 -0.362 0.000 0.761 63 E HN 0.450 nan 8.360 nan 0.000 0.507 64 Y N -0.058 120.273 120.300 0.052 0.000 2.781 64 Y HA 0.270 4.823 4.550 0.005 0.000 0.326 64 Y C 1.167 177.098 175.900 0.051 0.000 1.019 64 Y CA -0.583 57.553 58.100 0.059 0.000 1.372 64 Y CB -0.265 38.247 38.460 0.087 0.000 1.260 64 Y HN -0.010 nan 8.280 nan 0.000 0.546 65 S N -0.631 115.137 115.700 0.114 0.000 2.442 65 S HA -0.234 4.239 4.470 0.005 0.000 0.236 65 S C 2.228 176.838 174.600 0.017 0.000 1.007 65 S CA 0.949 59.178 58.200 0.047 0.000 0.965 65 S CB -0.200 62.997 63.200 -0.005 0.000 0.773 65 S HN 0.548 nan 8.310 nan 0.000 0.504 66 A N 1.833 124.680 122.820 0.046 0.000 1.969 66 A HA 0.145 4.468 4.320 0.005 0.000 0.218 66 A C 2.183 179.769 177.584 0.004 0.000 1.169 66 A CA 1.281 53.330 52.037 0.020 0.000 0.635 66 A CB -0.690 18.335 19.000 0.042 0.000 0.810 66 A HN 0.542 nan 8.150 nan 0.000 0.445 67 M N -1.221 118.405 119.600 0.043 0.000 2.476 67 M HA -0.031 4.452 4.480 0.005 0.000 0.262 67 M C 2.197 178.374 176.300 -0.206 0.000 1.079 67 M CA 0.722 56.038 55.300 0.027 0.000 1.104 67 M CB -0.131 32.561 32.600 0.154 0.000 1.409 67 M HN 0.323 nan 8.290 nan 0.000 0.467 68 R N 0.562 120.849 120.500 -0.354 0.000 2.062 68 R HA -0.125 4.218 4.340 0.005 0.000 0.231 68 R C 1.592 177.497 176.300 -0.657 0.000 1.136 68 R CA 1.553 57.135 56.100 -0.864 0.000 0.948 68 R CB -0.496 29.578 30.300 -0.377 0.000 0.845 68 R HN 0.317 nan 8.270 nan 0.000 0.430 69 D N 0.491 120.711 120.400 -0.300 0.000 2.133 69 D HA -0.210 4.434 4.640 0.005 0.000 0.195 69 D C 1.855 178.076 176.300 -0.133 0.000 0.997 69 D CA 1.165 55.057 54.000 -0.180 0.000 0.840 69 D CB -0.192 40.546 40.800 -0.104 0.000 0.947 69 D HN 0.281 nan 8.370 nan 0.000 0.452 70 Q N -0.590 119.137 119.800 -0.123 0.000 2.084 70 Q HA -0.193 4.150 4.340 0.005 0.000 0.202 70 Q C 2.226 178.262 176.000 0.060 0.000 0.978 70 Q CA 1.220 57.010 55.803 -0.021 0.000 0.844 70 Q CB -0.080 28.662 28.738 0.007 0.000 0.898 70 Q HN 0.535 nan 8.270 nan 0.000 0.426 71 Y N -1.699 118.652 120.300 0.085 0.000 2.395 71 Y HA 0.071 4.624 4.550 0.004 0.000 0.293 71 Y C 1.799 177.815 175.900 0.193 0.000 1.123 71 Y CA 0.582 58.748 58.100 0.111 0.000 1.227 71 Y CB -0.687 37.837 38.460 0.106 0.000 1.012 71 Y HN -0.002 nan 8.280 nan 0.000 0.552 72 M N 0.389 120.141 119.600 0.254 0.000 2.175 72 M HA -0.122 4.362 4.480 0.005 0.000 0.264 72 M C 2.463 178.949 176.300 0.311 0.000 1.063 72 M CA 1.795 57.317 55.300 0.371 0.000 1.119 72 M CB -0.299 32.321 32.600 0.033 0.000 1.377 72 M HN 0.242 nan 8.290 nan 0.000 0.415 73 R N 0.189 120.780 120.500 0.152 0.000 2.081 73 R HA -0.141 4.203 4.340 0.005 0.000 0.235 73 R C 2.354 178.738 176.300 0.140 0.000 1.131 73 R CA 2.082 58.252 56.100 0.118 0.000 0.960 73 R CB -0.244 30.091 30.300 0.059 0.000 0.856 73 R HN 0.506 nan 8.270 nan 0.000 0.436 74 T N -2.373 112.270 114.554 0.148 0.000 2.942 74 T HA 0.072 4.425 4.350 0.005 0.000 0.265 74 T C 1.097 175.853 174.700 0.094 0.000 1.062 74 T CA 0.483 62.648 62.100 0.109 0.000 1.139 74 T CB -0.313 68.613 68.868 0.097 0.000 0.883 74 T HN 0.253 nan 8.240 nan 0.000 0.468 75 G N 0.615 109.492 108.800 0.128 0.000 2.380 75 G HA2 0.261 4.224 3.960 0.005 0.000 0.242 75 G HA3 0.261 4.224 3.960 0.005 0.000 0.242 75 G C 0.280 175.143 174.900 -0.061 0.000 1.298 75 G CA -0.423 44.629 45.100 -0.079 0.000 0.878 75 G HN 0.553 nan 8.290 nan 0.000 0.542 76 E N 0.842 120.962 120.200 -0.135 0.000 2.364 76 E HA 0.202 4.555 4.350 0.005 0.000 0.196 76 E C 1.204 177.755 176.600 -0.083 0.000 0.990 76 E CA 0.462 56.834 56.400 -0.047 0.000 0.886 76 E CB 0.653 30.355 29.700 0.003 0.000 0.866 76 E HN 0.567 nan 8.360 nan 0.000 0.493 77 G N 0.323 108.940 108.800 -0.305 0.000 2.733 77 G HA2 0.523 4.486 3.960 0.005 0.000 0.297 77 G HA3 0.523 4.486 3.960 0.005 0.000 0.297 77 G C -1.595 172.988 174.900 -0.528 0.000 1.422 77 G CA -0.704 44.278 45.100 -0.195 0.000 0.942 77 G HN -0.054 nan 8.290 nan 0.000 0.510 78 F N 0.342 120.295 119.950 0.005 0.000 2.540 78 F HA 0.547 5.076 4.527 0.003 0.000 0.317 78 F C 0.154 175.929 175.800 -0.042 0.000 1.104 78 F CA -0.834 57.164 58.000 -0.003 0.000 0.913 78 F CB 2.409 41.424 39.000 0.025 0.000 1.170 78 F HN 0.124 nan 8.300 nan 0.000 0.450 79 L N 3.219 124.460 121.223 0.030 0.000 2.264 79 L HA 0.408 4.751 4.340 0.005 0.000 0.289 79 L C -0.914 175.965 176.870 0.016 0.000 1.044 79 L CA -0.441 54.363 54.840 -0.060 0.000 0.807 79 L CB 1.021 42.919 42.059 -0.267 0.000 1.192 79 L HN 0.652 nan 8.230 nan 0.000 0.425 80 C N 4.324 123.658 119.300 0.057 0.000 2.239 80 C HA 0.471 4.934 4.460 0.005 0.000 0.323 80 C C 0.425 175.462 174.990 0.079 0.000 1.205 80 C CA -0.732 58.317 59.018 0.052 0.000 1.584 80 C CB 0.541 28.357 27.740 0.127 0.000 2.201 80 C HN 0.458 nan 8.230 nan 0.000 0.475 81 V N 5.374 125.285 119.914 -0.006 0.000 2.435 81 V HA 0.645 4.769 4.120 0.005 0.000 0.290 81 V C -0.130 176.033 176.094 0.114 0.000 1.030 81 V CA -0.334 61.965 62.300 -0.003 0.000 0.881 81 V CB 0.942 32.715 31.823 -0.084 0.000 0.983 81 V HN 0.754 nan 8.190 nan 0.000 0.445 82 F N 2.285 122.284 119.950 0.082 0.000 2.631 82 F HA 0.992 5.522 4.527 0.004 0.000 0.328 82 F C -0.051 175.810 175.800 0.101 0.000 1.067 82 F CA -1.533 56.539 58.000 0.119 0.000 0.969 82 F CB 1.507 40.647 39.000 0.233 0.000 1.332 82 F HN 0.554 nan 8.300 nan 0.000 0.490 83 A N 1.493 124.410 122.820 0.162 0.000 2.305 83 A HA 0.587 4.910 4.320 0.005 0.000 0.322 83 A C 0.466 178.161 177.584 0.184 0.000 1.187 83 A CA -0.533 51.525 52.037 0.035 0.000 0.825 83 A CB 0.342 19.389 19.000 0.078 0.000 1.164 83 A HN 1.071 nan 8.150 nan 0.000 0.498 84 I N 0.523 121.121 120.570 0.047 0.000 3.176 84 I HA -0.044 4.129 4.170 0.005 0.000 0.275 84 I C 0.906 177.093 176.117 0.116 0.000 1.298 84 I CA 1.228 62.617 61.300 0.148 0.000 1.445 84 I CB -0.488 37.547 38.000 0.057 0.000 1.075 84 I HN 0.527 nan 8.210 nan 0.000 0.482 85 N N 1.123 119.881 118.700 0.097 0.000 2.234 85 N HA 0.060 4.803 4.740 0.005 0.000 0.227 85 N C -0.461 175.109 175.510 0.099 0.000 1.151 85 N CA -0.196 52.902 53.050 0.079 0.000 0.865 85 N CB -0.579 37.941 38.487 0.055 0.000 1.066 85 N HN 0.654 nan 8.380 nan 0.000 0.515 86 N N 0.390 119.178 118.700 0.147 0.000 2.648 86 N HA 0.050 4.793 4.740 0.005 0.000 0.261 86 N C 0.578 176.204 175.510 0.192 0.000 1.138 86 N CA -0.096 53.047 53.050 0.155 0.000 0.804 86 N CB 0.859 39.443 38.487 0.162 0.000 1.237 86 N HN 0.110 nan 8.380 nan 0.000 0.532 87 T N 0.234 114.875 114.554 0.145 0.000 2.788 87 T HA -0.222 4.131 4.350 0.005 0.000 0.268 87 T C 1.722 176.529 174.700 0.178 0.000 1.044 87 T CA 1.049 63.243 62.100 0.158 0.000 1.139 87 T CB -0.116 68.816 68.868 0.107 0.000 0.867 87 T HN 0.444 nan 8.240 nan 0.000 0.454 88 K N 1.639 122.122 120.400 0.139 0.000 2.063 88 K HA -0.172 4.151 4.320 0.005 0.000 0.208 88 K C 2.643 179.330 176.600 0.146 0.000 1.048 88 K CA 1.827 58.188 56.287 0.122 0.000 0.928 88 K CB -0.442 32.118 32.500 0.100 0.000 0.713 88 K HN 0.573 nan 8.250 nan 0.000 0.442 89 S N -0.159 115.656 115.700 0.191 0.000 2.399 89 S HA -0.179 4.294 4.470 0.005 0.000 0.231 89 S C 1.912 176.666 174.600 0.256 0.000 1.022 89 S CA 0.935 59.276 58.200 0.235 0.000 0.983 89 S CB -0.639 62.724 63.200 0.273 0.000 0.803 89 S HN 0.435 nan 8.310 nan 0.000 0.480 90 F N 2.630 122.599 119.950 0.032 0.000 2.186 90 F HA 0.117 4.647 4.527 0.005 0.000 0.299 90 F C 2.185 177.916 175.800 -0.116 0.000 1.090 90 F CA 1.494 59.318 58.000 -0.294 0.000 1.307 90 F CB -0.455 38.225 39.000 -0.535 0.000 1.019 90 F HN 0.225 nan 8.300 nan 0.000 0.489 91 E N -0.346 119.814 120.200 -0.065 0.000 2.268 91 E HA -0.176 4.177 4.350 0.005 0.000 0.195 91 E C 1.361 177.972 176.600 0.018 0.000 0.995 91 E CA 1.063 57.416 56.400 -0.078 0.000 0.836 91 E CB -0.140 29.585 29.700 0.041 0.000 0.763 91 E HN 0.409 nan 8.360 nan 0.000 0.491 92 D N 0.279 120.685 120.400 0.011 0.000 2.323 92 D HA -0.043 4.600 4.640 0.005 0.000 0.209 92 D C 1.704 177.994 176.300 -0.016 0.000 0.973 92 D CA 0.267 54.261 54.000 -0.011 0.000 0.874 92 D CB 0.123 41.005 40.800 0.136 0.000 0.930 92 D HN 0.100 nan 8.370 nan 0.000 0.521 93 I N 1.353 121.943 120.570 0.032 0.000 2.208 93 I HA -0.269 3.905 4.170 0.005 0.000 0.245 93 I C 2.208 178.398 176.117 0.121 0.000 1.097 93 I CA 1.382 62.767 61.300 0.141 0.000 1.363 93 I CB -1.060 36.960 38.000 0.032 0.000 1.051 93 I HN 0.275 nan 8.210 nan 0.000 0.413 94 H N 0.427 119.516 119.070 0.032 0.000 2.456 94 H HA -0.116 4.442 4.556 0.004 0.000 0.296 94 H C 1.957 177.268 175.328 -0.027 0.000 1.079 94 H CA 1.035 57.107 56.048 0.040 0.000 1.322 94 H CB -0.562 29.216 29.762 0.027 0.000 1.388 94 H HN 0.394 nan 8.280 nan 0.000 0.538 95 Q N 0.055 119.440 119.800 -0.692 0.000 2.084 95 Q HA -0.168 4.175 4.340 0.005 0.000 0.202 95 Q C 1.695 177.476 176.000 -0.366 0.000 0.978 95 Q CA 1.754 57.234 55.803 -0.538 0.000 0.844 95 Q CB -0.258 28.100 28.738 -0.632 0.000 0.898 95 Q HN 0.602 nan 8.270 nan 0.000 0.426 96 Y N 0.471 120.675 120.300 -0.160 0.000 2.181 96 Y HA -0.227 4.326 4.550 0.004 0.000 0.288 96 Y C 2.623 178.428 175.900 -0.158 0.000 1.146 96 Y CA 1.574 59.609 58.100 -0.108 0.000 1.164 96 Y CB -0.274 38.165 38.460 -0.035 0.000 0.982 96 Y HN 0.061 nan 8.280 nan 0.000 0.515 97 R N 0.853 121.342 120.500 -0.019 0.000 2.081 97 R HA -0.172 4.171 4.340 0.005 0.000 0.235 97 R C 1.837 178.018 176.300 -0.199 0.000 1.131 97 R CA 1.959 57.950 56.100 -0.181 0.000 0.960 97 R CB -0.270 29.800 30.300 -0.384 0.000 0.856 97 R HN 0.374 nan 8.270 nan 0.000 0.436 98 E N 0.017 120.126 120.200 -0.150 0.000 2.077 98 E HA -0.260 4.093 4.350 0.005 0.000 0.193 98 E C 2.052 178.573 176.600 -0.131 0.000 0.989 98 E CA 1.538 57.865 56.400 -0.122 0.000 0.800 98 E CB -0.060 29.598 29.700 -0.070 0.000 0.746 98 E HN 0.482 nan 8.360 nan 0.000 0.452 99 Q N 0.541 120.252 119.800 -0.147 0.000 2.123 99 Q HA -0.133 4.210 4.340 0.005 0.000 0.199 99 Q C 2.124 178.027 176.000 -0.161 0.000 0.966 99 Q CA 0.924 56.641 55.803 -0.144 0.000 0.845 99 Q CB 0.061 28.705 28.738 -0.156 0.000 0.907 99 Q HN 0.284 nan 8.270 nan 0.000 0.439 100 I N 0.574 121.015 120.570 -0.215 0.000 2.226 100 I HA -0.295 3.878 4.170 0.005 0.000 0.245 100 I C 2.192 178.174 176.117 -0.225 0.000 1.100 100 I CA 1.312 62.418 61.300 -0.323 0.000 1.374 100 I CB -0.118 37.534 38.000 -0.579 0.000 1.057 100 I HN 0.122 nan 8.210 nan 0.000 0.413 101 K N 0.245 120.536 120.400 -0.181 0.000 2.097 101 K HA -0.192 4.131 4.320 0.005 0.000 0.206 101 K C 2.256 178.807 176.600 -0.082 0.000 1.049 101 K CA 1.163 57.378 56.287 -0.120 0.000 0.933 101 K CB -0.178 32.255 32.500 -0.112 0.000 0.717 101 K HN 0.209 nan 8.250 nan 0.000 0.442 102 R N 1.080 121.527 120.500 -0.088 0.000 2.066 102 R HA -0.118 4.225 4.340 0.005 0.000 0.232 102 R C 2.166 178.433 176.300 -0.055 0.000 1.131 102 R CA 1.677 57.739 56.100 -0.063 0.000 0.955 102 R CB -0.187 30.073 30.300 -0.066 0.000 0.851 102 R HN 0.181 nan 8.270 nan 0.000 0.432 103 V N -1.086 118.786 119.914 -0.070 0.000 2.548 103 V HA -0.046 4.077 4.120 0.005 0.000 0.249 103 V C 1.419 177.497 176.094 -0.026 0.000 1.055 103 V CA 1.517 63.787 62.300 -0.050 0.000 1.065 103 V CB -0.434 31.352 31.823 -0.062 0.000 0.681 103 V HN 0.215 nan 8.190 nan 0.000 0.462 104 K N -0.295 120.087 120.400 -0.030 0.000 2.404 104 K HA 0.104 4.427 4.320 0.005 0.000 0.194 104 K C 0.033 176.640 176.600 0.012 0.000 1.023 104 K CA 0.465 56.755 56.287 0.005 0.000 1.094 104 K CB -0.034 32.475 32.500 0.014 0.000 0.841 104 K HN 0.394 nan 8.250 nan 0.000 0.523 105 D N 1.202 121.601 120.400 -0.002 0.000 2.708 105 D HA -0.135 4.508 4.640 0.005 0.000 0.236 105 D C -0.991 175.322 176.300 0.021 0.000 1.146 105 D CA 1.049 55.053 54.000 0.007 0.000 0.662 105 D CB -1.111 39.698 40.800 0.015 0.000 1.059 105 D HN 0.043 nan 8.370 nan 0.000 0.428 106 S N -0.694 115.015 115.700 0.015 0.000 2.543 106 S HA 0.274 4.747 4.470 0.005 0.000 0.271 106 S C -0.039 174.573 174.600 0.020 0.000 1.148 106 S CA -0.783 57.441 58.200 0.040 0.000 0.914 106 S CB 1.870 65.116 63.200 0.077 0.000 1.096 106 S HN -0.048 nan 8.310 nan 0.000 0.471 107 D N 1.295 121.716 120.400 0.036 0.000 2.369 107 D HA 0.102 4.745 4.640 0.005 0.000 0.211 107 D C 0.166 176.491 176.300 0.042 0.000 1.077 107 D CA 0.266 54.276 54.000 0.018 0.000 0.842 107 D CB 0.371 41.182 40.800 0.018 0.000 0.947 107 D HN 0.618 nan 8.370 nan 0.000 0.509 108 D N 0.105 120.560 120.400 0.091 0.000 2.957 108 D HA 0.035 4.678 4.640 0.005 0.000 0.352 108 D C -0.022 176.387 176.300 0.183 0.000 1.352 108 D CA -0.521 53.566 54.000 0.144 0.000 0.831 108 D CB -0.126 40.774 40.800 0.166 0.000 1.147 108 D HN -0.257 nan 8.370 nan 0.000 0.467 109 V N 1.311 121.273 119.914 0.080 0.000 2.655 109 V HA 0.200 4.323 4.120 0.005 0.000 0.300 109 V C -1.848 174.281 176.094 0.058 0.000 1.044 109 V CA -1.028 61.287 62.300 0.024 0.000 1.095 109 V CB 0.670 32.509 31.823 0.026 0.000 0.952 109 V HN 0.174 nan 8.190 nan 0.000 0.485 110 P HA 0.197 nan 4.420 nan 0.000 0.263 110 P C -0.479 176.908 177.300 0.144 0.000 1.195 110 P CA 0.426 63.566 63.100 0.066 0.000 0.762 110 P CB 0.284 31.990 31.700 0.010 0.000 0.799 111 M N 2.876 122.553 119.600 0.129 0.000 2.490 111 M HA 0.392 4.876 4.480 0.005 0.000 0.286 111 M C -2.045 174.326 176.300 0.119 0.000 1.185 111 M CA -0.788 54.604 55.300 0.153 0.000 0.912 111 M CB 2.004 34.695 32.600 0.152 0.000 1.744 111 M HN -0.092 nan 8.290 nan 0.000 0.494 112 V N 3.952 123.925 119.914 0.097 0.000 2.540 112 V HA 0.497 4.620 4.120 0.005 0.000 0.302 112 V C -0.941 175.231 176.094 0.130 0.000 1.035 112 V CA -0.830 61.520 62.300 0.083 0.000 0.873 112 V CB 1.784 33.604 31.823 -0.005 0.000 0.992 112 V HN 0.767 nan 8.190 nan 0.000 0.428 113 L N 6.460 127.818 121.223 0.225 0.000 2.281 113 L HA 0.559 4.902 4.340 0.005 0.000 0.285 113 L C -0.385 176.666 176.870 0.302 0.000 1.074 113 L CA 0.456 55.502 54.840 0.343 0.000 0.817 113 L CB 1.216 43.560 42.059 0.475 0.000 1.168 113 L HN 0.464 nan 8.230 nan 0.000 0.434 114 V N 5.053 125.075 119.914 0.180 0.000 2.378 114 V HA 0.559 4.682 4.120 0.005 0.000 0.288 114 V C 0.622 176.540 176.094 -0.294 0.000 1.016 114 V CA -0.453 61.800 62.300 -0.077 0.000 0.840 114 V CB 1.321 33.045 31.823 -0.166 0.000 0.994 114 V HN 0.899 nan 8.190 nan 0.000 0.431 115 G N 3.285 111.822 108.800 -0.439 0.000 2.475 115 G HA2 0.386 4.349 3.960 0.005 0.000 0.322 115 G HA3 0.386 4.349 3.960 0.005 0.000 0.322 115 G C -0.336 174.253 174.900 -0.519 0.000 1.044 115 G CA -0.289 44.274 45.100 -0.895 0.000 1.047 115 G HN 0.630 nan 8.290 nan 0.000 0.436 116 N N 1.192 119.604 118.700 -0.481 0.000 2.476 116 N HA 0.347 5.090 4.740 0.005 0.000 0.276 116 N C 0.633 176.034 175.510 -0.181 0.000 1.204 116 N CA -0.623 52.272 53.050 -0.260 0.000 0.974 116 N CB 0.617 38.990 38.487 -0.191 0.000 1.204 116 N HN 0.453 nan 8.380 nan 0.000 0.543 117 K N -0.115 120.209 120.400 -0.127 0.000 3.251 117 K HA -0.169 4.154 4.320 0.005 0.000 0.282 117 K C 0.031 176.577 176.600 -0.090 0.000 1.201 117 K CA 0.412 56.644 56.287 -0.090 0.000 0.827 117 K CB -2.504 29.973 32.500 -0.039 0.000 1.286 117 K HN 0.471 nan 8.250 nan 0.000 0.503 118 C N 1.628 120.860 119.300 -0.113 0.000 2.511 118 C HA -0.055 4.408 4.460 0.005 0.000 0.277 118 C C 2.175 177.115 174.990 -0.083 0.000 1.451 118 C CA 0.858 59.822 59.018 -0.090 0.000 1.735 118 C CB -0.953 26.724 27.740 -0.104 0.000 1.704 118 C HN 0.608 nan 8.230 nan 0.000 0.571 119 D N 0.558 120.898 120.400 -0.101 0.000 2.317 119 D HA -0.051 4.592 4.640 0.005 0.000 0.211 119 D C 0.560 176.821 176.300 -0.065 0.000 0.966 119 D CA 0.537 54.480 54.000 -0.095 0.000 0.876 119 D CB -0.046 40.671 40.800 -0.138 0.000 0.927 119 D HN 0.420 nan 8.370 nan 0.000 0.519 120 L N 0.873 122.066 121.223 -0.051 0.000 2.349 120 L HA 0.284 4.627 4.340 0.005 0.000 0.275 120 L C 1.664 178.524 176.870 -0.017 0.000 1.115 120 L CA -0.546 54.279 54.840 -0.026 0.000 0.820 120 L CB 1.547 43.600 42.059 -0.009 0.000 1.135 120 L HN -0.090 nan 8.230 nan 0.000 0.445 121 A N 3.251 126.065 122.820 -0.011 0.000 1.929 121 A HA 0.040 4.363 4.320 0.005 0.000 0.216 121 A C 1.573 179.157 177.584 -0.000 0.000 1.176 121 A CA 1.152 53.185 52.037 -0.007 0.000 0.628 121 A CB -0.255 18.742 19.000 -0.005 0.000 0.816 121 A HN 0.768 nan 8.150 nan 0.000 0.444 122 A N 0.456 123.279 122.820 0.006 0.000 3.077 122 A HA 0.375 4.698 4.320 0.005 0.000 0.255 122 A C 0.656 178.250 177.584 0.016 0.000 1.728 122 A CA -0.434 51.609 52.037 0.012 0.000 1.383 122 A CB -0.812 18.198 19.000 0.017 0.000 1.097 122 A HN 0.488 nan 8.150 nan 0.000 0.634 123 R N 0.665 121.172 120.500 0.012 0.000 2.489 123 R HA 0.198 4.541 4.340 0.005 0.000 0.287 123 R C 0.885 177.194 176.300 0.015 0.000 1.053 123 R CA 1.064 57.173 56.100 0.016 0.000 1.036 123 R CB 0.450 30.755 30.300 0.008 0.000 0.966 123 R HN 0.478 nan 8.270 nan 0.000 0.432 124 T N -0.364 114.204 114.554 0.023 0.000 2.975 124 T HA 0.164 4.517 4.350 0.005 0.000 0.257 124 T C 0.138 174.827 174.700 -0.019 0.000 1.003 124 T CA -0.295 61.812 62.100 0.012 0.000 0.932 124 T CB 0.529 69.415 68.868 0.031 0.000 1.087 124 T HN 0.213 nan 8.240 nan 0.000 0.512 125 V N 3.049 122.944 119.914 -0.032 0.000 2.347 125 V HA 0.412 4.535 4.120 0.005 0.000 0.280 125 V C -0.126 175.882 176.094 -0.143 0.000 1.021 125 V CA -1.037 61.163 62.300 -0.166 0.000 0.847 125 V CB 1.344 33.023 31.823 -0.239 0.000 0.990 125 V HN 0.332 nan 8.190 nan 0.000 0.444 126 E N 2.477 122.571 120.200 -0.177 0.000 2.354 126 E HA 0.220 4.573 4.350 0.005 0.000 0.269 126 E C 1.076 177.598 176.600 -0.130 0.000 1.036 126 E CA -0.079 56.255 56.400 -0.110 0.000 0.876 126 E CB 1.537 31.184 29.700 -0.089 0.000 1.009 126 E HN 0.636 nan 8.360 nan 0.000 0.416 127 S N 2.412 118.098 115.700 -0.023 0.000 2.383 127 S HA -0.232 4.241 4.470 0.005 0.000 0.229 127 S C 1.739 176.298 174.600 -0.069 0.000 1.030 127 S CA 1.527 59.755 58.200 0.046 0.000 1.002 127 S CB -0.080 63.202 63.200 0.137 0.000 0.829 127 S HN 0.494 nan 8.310 nan 0.000 0.467 128 R N 1.525 121.986 120.500 -0.065 0.000 2.096 128 R HA -0.187 4.156 4.340 0.005 0.000 0.235 128 R C 2.508 178.729 176.300 -0.131 0.000 1.127 128 R CA 1.751 57.806 56.100 -0.074 0.000 0.968 128 R CB -0.315 29.957 30.300 -0.047 0.000 0.861 128 R HN 0.674 nan 8.270 nan 0.000 0.440 129 Q N -0.512 119.184 119.800 -0.173 0.000 2.079 129 Q HA -0.082 4.261 4.340 0.005 0.000 0.200 129 Q C 1.991 177.885 176.000 -0.178 0.000 0.974 129 Q CA 1.410 57.114 55.803 -0.164 0.000 0.840 129 Q CB -0.291 28.331 28.738 -0.194 0.000 0.898 129 Q HN 0.353 nan 8.270 nan 0.000 0.430 130 A N 1.035 123.606 122.820 -0.414 0.000 1.898 130 A HA -0.225 4.098 4.320 0.005 0.000 0.216 130 A C 2.158 179.382 177.584 -0.600 0.000 1.181 130 A CA 1.551 53.282 52.037 -0.510 0.000 0.620 130 A CB -0.530 17.963 19.000 -0.845 0.000 0.819 130 A HN 0.380 nan 8.150 nan 0.000 0.442 131 Q N 0.353 119.829 119.800 -0.541 0.000 2.124 131 Q HA -0.171 4.172 4.340 0.005 0.000 0.202 131 Q C 1.262 177.183 176.000 -0.132 0.000 0.977 131 Q CA 2.096 57.759 55.803 -0.232 0.000 0.850 131 Q CB -0.318 28.397 28.738 -0.039 0.000 0.901 131 Q HN 0.615 nan 8.270 nan 0.000 0.429 132 D N -0.439 119.883 120.400 -0.131 0.000 2.144 132 D HA -0.138 4.505 4.640 0.005 0.000 0.200 132 D C 1.754 177.959 176.300 -0.158 0.000 0.978 132 D CA 0.803 54.740 54.000 -0.105 0.000 0.833 132 D CB -0.214 40.537 40.800 -0.082 0.000 0.961 132 D HN 0.258 nan 8.370 nan 0.000 0.470 133 L N 0.955 122.063 121.223 -0.191 0.000 2.056 133 L HA -0.051 4.292 4.340 0.005 0.000 0.207 133 L C 2.149 178.713 176.870 -0.510 0.000 1.078 133 L CA 1.640 56.254 54.840 -0.376 0.000 0.749 133 L CB -0.746 41.126 42.059 -0.312 0.000 0.901 133 L HN -0.031 nan 8.230 nan 0.000 0.433 134 A N -0.194 122.482 122.820 -0.240 0.000 1.883 134 A HA -0.299 4.024 4.320 0.005 0.000 0.217 134 A C 2.531 180.100 177.584 -0.025 0.000 1.186 134 A CA 2.040 54.042 52.037 -0.058 0.000 0.624 134 A CB -0.742 18.323 19.000 0.109 0.000 0.822 134 A HN 0.540 nan 8.150 nan 0.000 0.444 135 R N 0.334 120.808 120.500 -0.043 0.000 2.091 135 R HA -0.155 4.188 4.340 0.005 0.000 0.238 135 R C 2.353 178.646 176.300 -0.013 0.000 1.136 135 R CA 2.155 58.251 56.100 -0.006 0.000 0.959 135 R CB -0.408 29.885 30.300 -0.012 0.000 0.856 135 R HN 0.606 nan 8.270 nan 0.000 0.437 136 S N -0.721 114.919 115.700 -0.101 0.000 2.442 136 S HA -0.132 4.341 4.470 0.005 0.000 0.236 136 S C 1.206 175.860 174.600 0.090 0.000 1.007 136 S CA 0.668 58.826 58.200 -0.069 0.000 0.965 136 S CB -0.205 62.890 63.200 -0.176 0.000 0.773 136 S HN 0.484 nan 8.310 nan 0.000 0.504 137 Y N 1.271 121.587 120.300 0.027 0.000 2.462 137 Y HA 0.425 4.976 4.550 0.001 0.000 0.261 137 Y C 1.970 177.898 175.900 0.047 0.000 1.146 137 Y CA -1.036 57.085 58.100 0.036 0.000 1.283 137 Y CB -0.632 37.855 38.460 0.045 0.000 1.090 137 Y HN 0.386 nan 8.280 nan 0.000 0.526 138 G N 1.698 110.610 108.800 0.186 0.000 2.198 138 G HA2 -0.270 3.693 3.960 0.005 0.000 0.257 138 G HA3 -0.270 3.693 3.960 0.005 0.000 0.257 138 G C 0.161 175.148 174.900 0.145 0.000 1.042 138 G CA 0.549 45.730 45.100 0.135 0.000 0.791 138 G HN 0.487 nan 8.290 nan 0.000 0.502 139 I N -3.403 117.270 120.570 0.172 0.000 2.892 139 I HA 0.830 5.003 4.170 0.005 0.000 0.306 139 I C -2.524 173.687 176.117 0.158 0.000 1.078 139 I CA -3.394 58.006 61.300 0.166 0.000 1.032 139 I CB 1.998 40.121 38.000 0.204 0.000 1.229 139 I HN -0.135 nan 8.210 nan 0.000 0.435 140 P HA 0.102 nan 4.420 nan 0.000 0.271 140 P C -1.613 175.811 177.300 0.206 0.000 1.218 140 P CA 0.315 63.496 63.100 0.135 0.000 0.780 140 P CB 0.151 31.900 31.700 0.082 0.000 0.901 141 Y N 3.541 123.880 120.300 0.065 0.000 2.331 141 Y HA 0.569 5.122 4.550 0.004 0.000 0.338 141 Y C -0.732 175.190 175.900 0.036 0.000 0.992 141 Y CA -0.930 57.215 58.100 0.075 0.000 1.121 141 Y CB 0.505 39.017 38.460 0.086 0.000 1.184 141 Y HN 0.213 nan 8.280 nan 0.000 0.469 142 I N 6.123 126.383 120.570 -0.516 0.000 2.499 142 I HA 0.284 4.457 4.170 0.005 0.000 0.288 142 I C -0.741 174.977 176.117 -0.664 0.000 1.048 142 I CA -0.845 60.159 61.300 -0.494 0.000 1.062 142 I CB 2.111 39.965 38.000 -0.242 0.000 1.238 142 I HN 0.529 nan 8.210 nan 0.000 0.426 143 E N 4.257 124.108 120.200 -0.581 0.000 2.266 143 E HA 0.469 4.822 4.350 0.005 0.000 0.277 143 E C -0.550 175.888 176.600 -0.271 0.000 1.018 143 E CA -0.372 55.777 56.400 -0.419 0.000 0.840 143 E CB 1.942 31.466 29.700 -0.293 0.000 1.082 143 E HN 0.644 nan 8.360 nan 0.000 0.395 144 T N -1.116 113.295 114.554 -0.240 0.000 2.896 144 T HA 0.514 4.867 4.350 0.005 0.000 0.297 144 T C -0.543 174.056 174.700 -0.167 0.000 1.108 144 T CA -0.936 61.052 62.100 -0.186 0.000 1.004 144 T CB 1.825 70.588 68.868 -0.175 0.000 1.159 144 T HN 0.224 nan 8.240 nan 0.000 0.499 145 S N -0.110 115.497 115.700 -0.154 0.000 2.707 145 S HA 0.604 5.077 4.470 0.005 0.000 0.303 145 S C 1.089 175.582 174.600 -0.179 0.000 1.132 145 S CA -0.198 57.898 58.200 -0.173 0.000 1.046 145 S CB 0.825 63.912 63.200 -0.188 0.000 1.004 145 S HN 1.145 nan 8.310 nan 0.000 0.483 146 A N 4.809 127.532 122.820 -0.161 0.000 2.067 146 A HA 0.028 4.351 4.320 0.005 0.000 0.219 146 A C 1.947 179.341 177.584 -0.316 0.000 1.158 146 A CA 1.408 53.385 52.037 -0.099 0.000 0.661 146 A CB -0.342 18.710 19.000 0.087 0.000 0.801 146 A HN 0.825 nan 8.150 nan 0.000 0.452 147 K N -0.280 119.669 120.400 -0.753 0.000 2.031 147 K HA -0.109 4.214 4.320 0.005 0.000 0.205 147 K C 1.889 178.186 176.600 -0.506 0.000 1.049 147 K CA 1.838 57.379 56.287 -1.244 0.000 0.939 147 K CB -0.150 31.650 32.500 -1.166 0.000 0.717 147 K HN 0.551 nan 8.250 nan 0.000 0.438 148 T N -2.910 111.451 114.554 -0.321 0.000 3.044 148 T HA 0.213 4.566 4.350 0.005 0.000 0.250 148 T C 0.813 175.432 174.700 -0.135 0.000 1.081 148 T CA 0.068 62.056 62.100 -0.187 0.000 1.040 148 T CB 0.176 68.954 68.868 -0.150 0.000 0.962 148 T HN 0.387 nan 8.240 nan 0.000 0.506 149 R N -0.021 120.396 120.500 -0.139 0.000 3.840 149 R HA -0.161 4.182 4.340 0.005 0.000 0.464 149 R C 0.126 176.361 176.300 -0.107 0.000 0.986 149 R CA 0.807 56.842 56.100 -0.107 0.000 1.305 149 R CB -1.897 28.353 30.300 -0.084 0.000 1.950 149 R HN 0.720 nan 8.270 nan 0.000 0.526 150 Q N 0.030 119.762 119.800 -0.114 0.000 2.269 150 Q HA 0.156 4.499 4.340 0.005 0.000 0.300 150 Q C 1.248 177.178 176.000 -0.117 0.000 1.070 150 Q CA 1.543 57.282 55.803 -0.108 0.000 0.957 150 Q CB 0.354 29.027 28.738 -0.109 0.000 1.131 150 Q HN 0.418 nan 8.270 nan 0.000 0.377 151 G N 2.425 111.157 108.800 -0.114 0.000 2.196 151 G HA2 -0.325 3.638 3.960 0.005 0.000 0.268 151 G HA3 -0.325 3.638 3.960 0.005 0.000 0.268 151 G C 0.609 175.439 174.900 -0.116 0.000 0.975 151 G CA 0.450 45.475 45.100 -0.124 0.000 0.648 151 G HN 0.557 nan 8.290 nan 0.000 0.538 152 V N 0.250 120.106 119.914 -0.098 0.000 2.270 152 V HA -0.121 4.002 4.120 0.005 0.000 0.245 152 V C 2.543 178.622 176.094 -0.025 0.000 1.043 152 V CA 2.690 64.971 62.300 -0.031 0.000 1.014 152 V CB -0.544 31.259 31.823 -0.032 0.000 0.645 152 V HN 0.560 nan 8.190 nan 0.000 0.447 153 E N -0.243 119.839 120.200 -0.197 0.000 2.118 153 E HA -0.278 4.075 4.350 0.005 0.000 0.195 153 E C 2.041 178.389 176.600 -0.420 0.000 0.992 153 E CA 1.446 57.550 56.400 -0.494 0.000 0.804 153 E CB -0.219 29.115 29.700 -0.609 0.000 0.741 153 E HN 0.542 nan 8.360 nan 0.000 0.458 154 D N 0.303 120.578 120.400 -0.208 0.000 2.104 154 D HA -0.150 4.493 4.640 0.005 0.000 0.194 154 D C 1.882 178.144 176.300 -0.063 0.000 0.994 154 D CA 1.476 55.416 54.000 -0.100 0.000 0.830 154 D CB -0.104 40.642 40.800 -0.090 0.000 0.959 154 D HN 0.143 nan 8.370 nan 0.000 0.452 155 A N -0.515 122.246 122.820 -0.099 0.000 1.877 155 A HA -0.146 4.177 4.320 0.005 0.000 0.216 155 A C 2.286 179.785 177.584 -0.141 0.000 1.186 155 A CA 1.195 53.139 52.037 -0.155 0.000 0.620 155 A CB -1.107 17.734 19.000 -0.266 0.000 0.822 155 A HN 0.281 nan 8.150 nan 0.000 0.443 156 F N -1.886 118.012 119.950 -0.087 0.000 2.163 156 F HA -0.089 4.442 4.527 0.006 0.000 0.297 156 F C 2.254 178.124 175.800 0.116 0.000 1.094 156 F CA 1.199 59.188 58.000 -0.018 0.000 1.290 156 F CB -0.409 38.564 39.000 -0.044 0.000 1.017 156 F HN 0.240 nan 8.300 nan 0.000 0.483 157 Y N -0.015 120.337 120.300 0.088 0.000 2.314 157 Y HA -0.115 4.437 4.550 0.004 0.000 0.293 157 Y C 2.649 178.521 175.900 -0.046 0.000 1.129 157 Y CA 0.898 58.992 58.100 -0.009 0.000 1.201 157 Y CB -1.729 36.725 38.460 -0.011 0.000 0.999 157 Y HN -0.012 nan 8.280 nan 0.000 0.541 158 T N 0.857 115.489 114.554 0.130 0.000 2.720 158 T HA -0.179 4.174 4.350 0.005 0.000 0.268 158 T C 2.078 176.787 174.700 0.015 0.000 1.037 158 T CA 1.314 63.442 62.100 0.048 0.000 1.144 158 T CB -0.607 68.272 68.868 0.019 0.000 0.864 158 T HN 0.161 nan 8.240 nan 0.000 0.444 159 L N 1.260 122.486 121.223 0.004 0.000 2.046 159 L HA -0.011 4.332 4.340 0.005 0.000 0.208 159 L C 2.421 179.260 176.870 -0.052 0.000 1.077 159 L CA 1.401 56.230 54.840 -0.018 0.000 0.747 159 L CB -0.767 41.265 42.059 -0.045 0.000 0.896 159 L HN 0.066 nan 8.230 nan 0.000 0.432 160 V N 0.134 119.985 119.914 -0.106 0.000 2.287 160 V HA -0.323 3.800 4.120 0.005 0.000 0.248 160 V C 2.713 178.646 176.094 -0.268 0.000 1.053 160 V CA 2.251 64.337 62.300 -0.358 0.000 1.027 160 V CB -0.689 30.807 31.823 -0.544 0.000 0.646 160 V HN 0.484 nan 8.190 nan 0.000 0.447 161 R N -0.419 120.002 120.500 -0.131 0.000 2.148 161 R HA -0.101 4.242 4.340 0.005 0.000 0.227 161 R C 2.243 178.542 176.300 -0.003 0.000 1.103 161 R CA 0.971 57.033 56.100 -0.063 0.000 0.983 161 R CB -0.273 30.010 30.300 -0.028 0.000 0.874 161 R HN 0.533 nan 8.270 nan 0.000 0.451 162 E N 0.979 121.186 120.200 0.012 0.000 2.110 162 E HA -0.163 4.190 4.350 0.005 0.000 0.193 162 E C 2.049 178.702 176.600 0.088 0.000 0.988 162 E CA 1.074 57.509 56.400 0.058 0.000 0.804 162 E CB -0.107 29.629 29.700 0.061 0.000 0.745 162 E HN 0.393 nan 8.360 nan 0.000 0.458 163 I N 0.657 121.262 120.570 0.057 0.000 2.252 163 I HA -0.237 3.936 4.170 0.005 0.000 0.245 163 I C 2.514 178.736 176.117 0.174 0.000 1.102 163 I CA 0.954 62.325 61.300 0.119 0.000 1.385 163 I CB -0.196 37.900 38.000 0.160 0.000 1.064 163 I HN -0.034 nan 8.210 nan 0.000 0.414 164 R N 0.465 121.046 120.500 0.135 0.000 2.159 164 R HA -0.166 4.177 4.340 0.005 0.000 0.237 164 R C 1.627 177.997 176.300 0.116 0.000 1.131 164 R CA 1.116 57.301 56.100 0.143 0.000 0.982 164 R CB -0.180 30.171 30.300 0.085 0.000 0.868 164 R HN 0.512 nan 8.270 nan 0.000 0.453 165 Q N -0.867 118.999 119.800 0.111 0.000 2.247 165 Q HA 0.072 4.415 4.340 0.005 0.000 0.204 165 Q C 0.178 176.247 176.000 0.115 0.000 0.872 165 Q CA -0.205 55.653 55.803 0.092 0.000 0.951 165 Q CB 0.556 29.336 28.738 0.070 0.000 1.099 165 Q HN 0.370 nan 8.270 nan 0.000 0.501 166 H N 0.000 119.104 119.070 0.056 0.000 2.539 166 H HA 0.000 4.564 4.556 0.013 0.000 0.296 166 H CA 0.000 56.082 56.048 0.057 0.000 1.023 166 H CB 0.000 29.804 29.762 0.070 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496