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 1d6n_1_A DATA FIRST_RESID 4 DATA SEQUENCE SPGVVISDDE PGYDLDLFCI PNHYAEDLER VFIPHGLIMD RTERLARDVM DATA SEQUENCE KEMGGHHIVA LCVLAGGYKF FADLLDYIKA LNRNSDRSIP MTVDFIRLGS DATA SEQUENCE YCNDQSTGDI KVIGGDDLST LTGKNVLIVE DIIDTGKTMQ TLLSLVRQYN DATA SEQUENCE PKMVKVASLL VKRTPRSVGY KPDFVGFEIP DKFVVGYALD YNEYFRDLNH DATA SEQUENCE VCVISETGKA KYKA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.549 174.600 -0.085 0.000 1.055 4 S CA 0.000 58.145 58.200 -0.091 0.000 1.107 4 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 5 P HA 0.257 nan 4.420 nan 0.000 0.227 5 P C 1.137 178.393 177.300 -0.073 0.000 1.161 5 P CA 1.318 64.384 63.100 -0.057 0.000 0.788 5 P CB -0.547 31.129 31.700 -0.041 0.000 0.822 6 G N 0.644 109.392 108.800 -0.088 0.000 2.749 6 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.242 6 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.242 6 G C -0.208 174.602 174.900 -0.150 0.000 1.364 6 G CA -0.283 44.735 45.100 -0.136 0.000 0.888 6 G HN 0.150 nan 8.290 nan 0.000 0.566 7 V N -0.119 119.650 119.914 -0.242 0.000 3.009 7 V HA 0.120 4.240 4.120 -0.000 0.000 0.267 7 V C 1.419 177.523 176.094 0.016 0.000 0.967 7 V CA 0.983 63.191 62.300 -0.153 0.000 1.157 7 V CB -1.655 29.958 31.823 -0.349 0.000 0.806 7 V HN 1.685 nan 8.190 nan 0.000 0.452 8 V N 3.944 123.865 119.914 0.011 0.000 2.532 8 V HA 0.669 4.789 4.120 -0.000 0.000 0.295 8 V C -0.110 175.985 176.094 0.003 0.000 1.041 8 V CA -0.874 61.439 62.300 0.023 0.000 0.926 8 V CB 2.012 33.831 31.823 -0.007 0.000 0.992 8 V HN 0.506 nan 8.190 nan 0.000 0.457 9 I N 3.040 123.595 120.570 -0.024 0.000 2.433 9 I HA 0.351 4.520 4.170 -0.000 0.000 0.292 9 I C 1.034 177.107 176.117 -0.074 0.000 1.001 9 I CA -0.111 61.129 61.300 -0.100 0.000 1.119 9 I CB 2.184 40.034 38.000 -0.250 0.000 1.289 9 I HN 0.864 nan 8.210 nan 0.000 0.438 10 S N 3.256 118.912 115.700 -0.072 0.000 2.154 10 S HA -0.044 4.426 4.470 -0.000 0.000 0.154 10 S C 0.409 174.990 174.600 -0.031 0.000 1.392 10 S CA 1.255 59.429 58.200 -0.043 0.000 2.418 10 S CB 0.169 63.344 63.200 -0.042 0.000 0.325 10 S HN 0.820 nan 8.310 nan 0.000 0.348 11 D N -1.127 119.258 120.400 -0.026 0.000 2.119 11 D HA 0.139 4.779 4.640 -0.000 0.000 0.311 11 D C 0.446 176.745 176.300 -0.001 0.000 1.155 11 D CA -0.011 53.990 54.000 0.002 0.000 1.036 11 D CB -0.349 40.457 40.800 0.010 0.000 1.855 11 D HN 0.224 nan 8.370 nan 0.000 0.523 12 D N 1.223 121.611 120.400 -0.019 0.000 2.403 12 D HA -0.036 4.604 4.640 -0.000 0.000 0.227 12 D C 0.261 176.534 176.300 -0.045 0.000 0.995 12 D CA 0.453 54.439 54.000 -0.025 0.000 0.928 12 D CB -0.161 40.621 40.800 -0.030 0.000 0.887 12 D HN 0.114 nan 8.370 nan 0.000 0.529 13 E N 2.000 122.162 120.200 -0.063 0.000 2.752 13 E HA -0.068 4.282 4.350 -0.000 0.000 0.241 13 E C -1.295 175.256 176.600 -0.082 0.000 1.016 13 E CA -0.726 55.603 56.400 -0.118 0.000 0.952 13 E CB 0.668 30.248 29.700 -0.199 0.000 0.921 13 E HN 0.140 nan 8.360 nan 0.000 0.515 14 P HA 0.103 nan 4.420 nan 0.000 0.249 14 P C 0.675 177.889 177.300 -0.143 0.000 1.229 14 P CA 0.670 63.699 63.100 -0.119 0.000 0.788 14 P CB 0.134 31.744 31.700 -0.150 0.000 1.072 15 G N 0.575 109.258 108.800 -0.195 0.000 2.578 15 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.275 15 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.275 15 G C -1.126 173.571 174.900 -0.338 0.000 1.271 15 G CA -0.143 44.860 45.100 -0.161 0.000 0.941 15 G HN 0.272 nan 8.290 nan 0.000 0.564 16 Y N 0.409 120.638 120.300 -0.118 0.000 2.553 16 Y HA 0.479 5.029 4.550 -0.001 0.000 0.347 16 Y C -0.066 175.781 175.900 -0.090 0.000 1.019 16 Y CA -0.491 57.540 58.100 -0.115 0.000 1.032 16 Y CB 1.725 40.053 38.460 -0.219 0.000 1.284 16 Y HN 0.614 nan 8.280 nan 0.000 0.466 17 D N 2.111 122.627 120.400 0.193 0.000 2.458 17 D HA 0.100 4.740 4.640 -0.000 0.000 0.243 17 D C 0.663 177.035 176.300 0.120 0.000 1.146 17 D CA 0.217 54.290 54.000 0.121 0.000 0.877 17 D CB 0.741 41.618 40.800 0.127 0.000 1.176 17 D HN 0.352 nan 8.370 nan 0.000 0.461 18 L N 1.174 122.445 121.223 0.081 0.000 2.450 18 L HA -0.071 4.269 4.340 -0.000 0.000 0.224 18 L C 1.719 178.686 176.870 0.161 0.000 1.149 18 L CA 1.126 56.026 54.840 0.100 0.000 0.816 18 L CB -0.449 41.651 42.059 0.070 0.000 0.932 18 L HN 0.426 nan 8.230 nan 0.000 0.449 19 D N -0.228 120.259 120.400 0.145 0.000 2.348 19 D HA 0.027 4.667 4.640 -0.000 0.000 0.211 19 D C 1.891 178.284 176.300 0.154 0.000 0.998 19 D CA 0.457 54.537 54.000 0.133 0.000 0.873 19 D CB 0.381 41.237 40.800 0.093 0.000 0.925 19 D HN 0.360 nan 8.370 nan 0.000 0.524 20 L N -0.154 121.211 121.223 0.236 0.000 2.591 20 L HA 0.107 4.447 4.340 -0.000 0.000 0.228 20 L C -0.081 176.924 176.870 0.225 0.000 1.133 20 L CA 0.193 55.170 54.840 0.228 0.000 0.880 20 L CB 0.133 42.368 42.059 0.293 0.000 1.033 20 L HN -0.144 nan 8.230 nan 0.000 0.450 21 F N -2.639 117.317 119.950 0.009 0.000 2.675 21 F HA 0.310 4.836 4.527 -0.001 0.000 0.324 21 F C -0.124 175.743 175.800 0.111 0.000 1.106 21 F CA -1.439 56.584 58.000 0.037 0.000 0.970 21 F CB 0.941 39.938 39.000 -0.005 0.000 1.385 21 F HN -0.502 nan 8.300 nan 0.000 0.489 22 C N 3.658 123.176 119.300 0.364 0.000 2.176 22 C HA 0.715 5.175 4.460 -0.000 0.000 0.329 22 C C -0.728 174.401 174.990 0.231 0.000 1.113 22 C CA -0.529 58.630 59.018 0.236 0.000 1.562 22 C CB -2.465 25.363 27.740 0.146 0.000 2.040 22 C HN 0.404 nan 8.230 nan 0.000 0.460 23 I N 4.280 124.965 120.570 0.190 0.000 2.433 23 I HA 0.577 4.747 4.170 -0.000 0.000 0.292 23 I C -2.216 173.954 176.117 0.088 0.000 1.001 23 I CA -3.210 58.156 61.300 0.109 0.000 1.119 23 I CB -0.366 37.734 38.000 0.167 0.000 1.289 23 I HN 0.259 nan 8.210 nan 0.000 0.438 24 P HA -0.018 nan 4.420 nan 0.000 0.268 24 P C 0.570 178.016 177.300 0.242 0.000 1.171 24 P CA 0.211 63.375 63.100 0.107 0.000 0.761 24 P CB 0.542 32.234 31.700 -0.013 0.000 0.786 25 N N 1.529 120.368 118.700 0.232 0.000 2.006 25 N HA -0.194 4.546 4.740 -0.000 0.000 0.196 25 N C 1.753 177.479 175.510 0.360 0.000 1.070 25 N CA 1.935 55.111 53.050 0.211 0.000 0.859 25 N CB -0.914 37.627 38.487 0.090 0.000 1.060 25 N HN 0.710 nan 8.380 nan 0.000 0.424 26 H N -1.324 117.858 119.070 0.186 0.000 2.368 26 H HA -0.186 4.369 4.556 -0.001 0.000 0.292 26 H C 0.928 176.435 175.328 0.298 0.000 1.117 26 H CA 1.507 57.696 56.048 0.236 0.000 1.231 26 H CB -0.623 29.312 29.762 0.288 0.000 1.359 26 H HN 0.334 nan 8.280 nan 0.000 0.490 27 Y N 1.594 121.955 120.300 0.101 0.000 2.542 27 Y HA 0.198 4.747 4.550 -0.001 0.000 0.326 27 Y C 2.007 177.882 175.900 -0.043 0.000 1.218 27 Y CA -0.167 57.887 58.100 -0.076 0.000 1.277 27 Y CB -0.701 37.640 38.460 -0.199 0.000 1.064 27 Y HN 0.481 nan 8.280 nan 0.000 0.499 28 A N 0.575 123.496 122.820 0.168 0.000 2.618 28 A HA -0.075 4.245 4.320 -0.000 0.000 0.199 28 A C 1.981 179.590 177.584 0.041 0.000 1.666 28 A CA 0.869 52.964 52.037 0.097 0.000 0.621 28 A CB -0.633 18.431 19.000 0.107 0.000 1.172 28 A HN 0.319 nan 8.150 nan 0.000 0.489 29 E N 1.292 121.519 120.200 0.046 0.000 2.312 29 E HA -0.264 4.086 4.350 -0.000 0.000 0.209 29 E C 0.862 177.460 176.600 -0.003 0.000 1.047 29 E CA 2.010 58.421 56.400 0.019 0.000 0.840 29 E CB -1.076 28.637 29.700 0.023 0.000 0.738 29 E HN 0.661 nan 8.360 nan 0.000 0.478 30 D N -0.139 120.262 120.400 0.002 0.000 2.347 30 D HA 0.081 4.721 4.640 -0.000 0.000 0.215 30 D C 0.216 176.485 176.300 -0.053 0.000 0.976 30 D CA 0.491 54.504 54.000 0.021 0.000 0.884 30 D CB 0.092 41.010 40.800 0.196 0.000 0.915 30 D HN 0.228 nan 8.370 nan 0.000 0.526 31 L N -0.077 121.079 121.223 -0.111 0.000 2.334 31 L HA 0.383 4.723 4.340 -0.000 0.000 0.272 31 L C 1.242 178.066 176.870 -0.077 0.000 1.020 31 L CA -0.747 54.008 54.840 -0.142 0.000 0.812 31 L CB 1.855 43.800 42.059 -0.191 0.000 1.264 31 L HN -0.318 nan 8.230 nan 0.000 0.439 32 E N 1.015 121.166 120.200 -0.081 0.000 2.035 32 E HA 0.171 4.521 4.350 -0.000 0.000 0.191 32 E C 0.078 176.654 176.600 -0.040 0.000 0.966 32 E CA 1.016 57.382 56.400 -0.057 0.000 0.823 32 E CB 0.490 30.150 29.700 -0.067 0.000 0.791 32 E HN 0.474 nan 8.360 nan 0.000 0.459 33 R N -1.795 118.676 120.500 -0.049 0.000 2.747 33 R HA 0.454 4.794 4.340 -0.000 0.000 0.272 33 R C -1.742 174.540 176.300 -0.031 0.000 1.032 33 R CA -0.676 55.408 56.100 -0.025 0.000 0.896 33 R CB 1.872 32.166 30.300 -0.009 0.000 1.253 33 R HN -0.052 nan 8.270 nan 0.000 0.461 34 V N 3.301 123.199 119.914 -0.027 0.000 2.383 34 V HA 0.277 4.397 4.120 -0.000 0.000 0.275 34 V C 0.498 176.618 176.094 0.043 0.000 1.036 34 V CA -0.172 62.097 62.300 -0.053 0.000 0.889 34 V CB 0.931 32.620 31.823 -0.222 0.000 0.985 34 V HN 0.587 nan 8.190 nan 0.000 0.459 35 F N 4.191 124.039 119.950 -0.169 0.000 2.017 35 F HA 0.283 4.809 4.527 -0.000 0.000 0.289 35 F C 0.985 176.664 175.800 -0.201 0.000 1.233 35 F CA 0.626 58.519 58.000 -0.178 0.000 1.140 35 F CB 0.121 39.012 39.000 -0.181 0.000 0.987 35 F HN 0.227 nan 8.300 nan 0.000 0.489 36 I N 0.819 121.353 120.570 -0.060 0.000 2.412 36 I HA 0.255 4.424 4.170 -0.000 0.000 0.296 36 I C -2.352 173.660 176.117 -0.175 0.000 0.987 36 I CA -1.934 59.242 61.300 -0.207 0.000 1.180 36 I CB 1.646 39.374 38.000 -0.452 0.000 1.340 36 I HN 0.005 nan 8.210 nan 0.000 0.455 37 P HA 0.065 nan 4.420 nan 0.000 0.274 37 P C 0.439 177.751 177.300 0.020 0.000 1.237 37 P CA -0.069 62.938 63.100 -0.156 0.000 0.793 37 P CB 0.535 32.258 31.700 0.039 0.000 0.977 38 H N 1.177 120.283 119.070 0.060 0.000 2.290 38 H HA -0.192 4.364 4.556 -0.000 0.000 0.298 38 H C 1.962 177.286 175.328 -0.008 0.000 1.087 38 H CA 1.748 57.852 56.048 0.093 0.000 1.291 38 H CB -0.560 29.393 29.762 0.319 0.000 1.369 38 H HN 0.562 nan 8.280 nan 0.000 0.492 39 G N 1.383 110.239 108.800 0.094 0.000 2.628 39 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.217 39 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.217 39 G C 1.719 176.650 174.900 0.051 0.000 1.240 39 G CA 1.129 46.231 45.100 0.003 0.000 0.792 39 G HN 0.445 nan 8.290 nan 0.000 0.593 40 L N 0.195 121.463 121.223 0.075 0.000 2.386 40 L HA -0.207 4.133 4.340 -0.000 0.000 0.220 40 L C 2.644 179.622 176.870 0.180 0.000 1.115 40 L CA 0.823 55.738 54.840 0.125 0.000 0.780 40 L CB -0.223 41.934 42.059 0.162 0.000 0.902 40 L HN 0.372 nan 8.230 nan 0.000 0.442 41 I N -2.343 118.302 120.570 0.124 0.000 2.594 41 I HA -0.197 3.973 4.170 -0.000 0.000 0.237 41 I C 2.346 178.540 176.117 0.128 0.000 1.071 41 I CA 0.224 61.594 61.300 0.116 0.000 1.427 41 I CB -0.348 37.553 38.000 -0.166 0.000 1.218 41 I HN 0.075 nan 8.210 nan 0.000 0.444 42 M N 0.871 120.567 119.600 0.160 0.000 2.152 42 M HA -0.313 4.167 4.480 -0.000 0.000 0.251 42 M C 1.741 178.107 176.300 0.110 0.000 1.080 42 M CA 2.091 57.529 55.300 0.230 0.000 1.079 42 M CB -1.409 31.274 32.600 0.139 0.000 1.317 42 M HN 0.280 nan 8.290 nan 0.000 0.404 43 D N -1.190 119.230 120.400 0.033 0.000 2.120 43 D HA -0.075 4.565 4.640 -0.000 0.000 0.202 43 D C 2.061 178.300 176.300 -0.102 0.000 0.972 43 D CA 0.906 54.875 54.000 -0.051 0.000 0.837 43 D CB -0.276 40.509 40.800 -0.025 0.000 0.989 43 D HN 0.143 nan 8.370 nan 0.000 0.469 44 R N 0.861 121.334 120.500 -0.045 0.000 2.088 44 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 44 R C 2.030 178.279 176.300 -0.085 0.000 1.136 44 R CA 1.906 57.945 56.100 -0.103 0.000 0.926 44 R CB -1.162 29.043 30.300 -0.159 0.000 0.837 44 R HN 0.039 nan 8.270 nan 0.000 0.429 45 T N 0.991 115.569 114.554 0.039 0.000 2.505 45 T HA -0.311 4.039 4.350 -0.000 0.000 0.259 45 T C 1.467 176.113 174.700 -0.090 0.000 1.158 45 T CA 2.142 64.334 62.100 0.154 0.000 1.190 45 T CB -0.644 68.453 68.868 0.382 0.000 0.864 45 T HN 0.609 nan 8.240 nan 0.000 0.413 46 E N 0.404 120.327 120.200 -0.461 0.000 2.348 46 E HA -0.429 3.921 4.350 -0.000 0.000 0.234 46 E C 2.147 178.440 176.600 -0.510 0.000 1.110 46 E CA 2.303 57.962 56.400 -1.236 0.000 0.987 46 E CB -0.195 28.643 29.700 -1.436 0.000 0.834 46 E HN 0.256 nan 8.360 nan 0.000 0.468 47 R N 0.312 120.638 120.500 -0.290 0.000 2.082 47 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 47 R C 2.393 178.636 176.300 -0.094 0.000 1.136 47 R CA 2.038 58.045 56.100 -0.156 0.000 0.935 47 R CB -1.061 29.170 30.300 -0.115 0.000 0.842 47 R HN 0.319 nan 8.270 nan 0.000 0.430 48 L N 0.850 122.043 121.223 -0.050 0.000 2.085 48 L HA -0.268 4.072 4.340 -0.000 0.000 0.218 48 L C 2.536 179.365 176.870 -0.067 0.000 1.080 48 L CA 2.480 57.319 54.840 -0.003 0.000 0.776 48 L CB -1.214 40.894 42.059 0.082 0.000 0.891 48 L HN 0.431 nan 8.230 nan 0.000 0.437 49 A N -0.764 122.021 122.820 -0.058 0.000 1.883 49 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 49 A C 2.529 180.074 177.584 -0.066 0.000 1.186 49 A CA 2.092 54.101 52.037 -0.047 0.000 0.624 49 A CB -0.615 18.414 19.000 0.048 0.000 0.822 49 A HN 0.415 nan 8.150 nan 0.000 0.444 50 R N -0.946 119.516 120.500 -0.063 0.000 2.189 50 R HA -0.103 4.237 4.340 -0.000 0.000 0.218 50 R C 1.007 177.280 176.300 -0.045 0.000 1.074 50 R CA 1.413 57.484 56.100 -0.049 0.000 0.991 50 R CB -0.112 30.159 30.300 -0.048 0.000 0.883 50 R HN 0.470 nan 8.270 nan 0.000 0.457 51 D N -0.641 119.729 120.400 -0.050 0.000 2.197 51 D HA -0.071 4.569 4.640 -0.000 0.000 0.212 51 D C 1.858 178.075 176.300 -0.139 0.000 0.963 51 D CA 0.818 54.812 54.000 -0.010 0.000 0.864 51 D CB -0.174 40.682 40.800 0.093 0.000 1.009 51 D HN -0.021 nan 8.370 nan 0.000 0.479 52 V N 1.715 121.414 119.914 -0.357 0.000 2.255 52 V HA -0.297 3.822 4.120 -0.000 0.000 0.247 52 V C 2.507 178.447 176.094 -0.256 0.000 1.051 52 V CA 1.955 63.897 62.300 -0.597 0.000 1.018 52 V CB -0.518 30.998 31.823 -0.511 0.000 0.641 52 V HN 0.191 nan 8.190 nan 0.000 0.445 53 M N 0.411 119.919 119.600 -0.153 0.000 2.103 53 M HA -0.249 4.231 4.480 -0.000 0.000 0.255 53 M C 1.758 178.025 176.300 -0.055 0.000 1.074 53 M CA 2.144 57.391 55.300 -0.088 0.000 1.090 53 M CB -0.715 31.845 32.600 -0.066 0.000 1.325 53 M HN 0.164 nan 8.290 nan 0.000 0.403 54 K N 0.442 120.821 120.400 -0.034 0.000 1.983 54 K HA -0.111 4.208 4.320 -0.000 0.000 0.225 54 K C 1.810 178.445 176.600 0.059 0.000 1.030 54 K CA 2.291 58.586 56.287 0.013 0.000 1.027 54 K CB -0.955 31.566 32.500 0.035 0.000 0.757 54 K HN 0.567 nan 8.250 nan 0.000 0.444 55 E N -0.403 119.856 120.200 0.098 0.000 2.181 55 E HA -0.248 4.101 4.350 -0.000 0.000 0.225 55 E C 0.122 176.831 176.600 0.182 0.000 1.073 55 E CA 1.865 58.355 56.400 0.151 0.000 0.916 55 E CB -0.200 29.646 29.700 0.243 0.000 0.793 55 E HN 0.322 nan 8.360 nan 0.000 0.472 56 M N 0.563 120.250 119.600 0.145 0.000 2.289 56 M HA 0.228 4.708 4.480 -0.000 0.000 0.354 56 M C 0.416 176.789 176.300 0.123 0.000 1.210 56 M CA -0.461 55.003 55.300 0.274 0.000 1.174 56 M CB 1.438 34.135 32.600 0.163 0.000 1.297 56 M HN 0.088 nan 8.290 nan 0.000 0.423 57 G N 1.502 110.257 108.800 -0.074 0.000 3.441 57 G HA2 0.392 4.351 3.960 -0.000 0.000 0.195 57 G HA3 0.392 4.351 3.960 -0.000 0.000 0.195 57 G C 0.405 174.650 174.900 -1.093 0.000 1.633 57 G CA -0.430 44.398 45.100 -0.453 0.000 0.895 57 G HN 0.698 nan 8.290 nan 0.000 0.654 58 G N 1.025 109.342 108.800 -0.805 0.000 2.527 58 G HA2 0.399 4.359 3.960 -0.000 0.000 0.288 58 G HA3 0.399 4.359 3.960 -0.000 0.000 0.288 58 G C -0.042 174.576 174.900 -0.471 0.000 0.651 58 G CA 0.425 45.224 45.100 -0.502 0.000 2.096 58 G HN 0.584 nan 8.290 nan 0.000 0.520 59 H N 0.224 119.321 119.070 0.045 0.000 2.984 59 H HA 0.394 4.950 4.556 -0.001 0.000 0.277 59 H C -1.139 174.252 175.328 0.105 0.000 1.502 59 H CA -0.889 55.269 56.048 0.183 0.000 1.195 59 H CB 0.942 30.787 29.762 0.138 0.000 1.866 59 H HN 0.371 nan 8.280 nan 0.000 0.594 60 H N 0.003 119.171 119.070 0.164 0.000 2.646 60 H HA 0.525 5.081 4.556 -0.001 0.000 0.328 60 H C -0.679 174.701 175.328 0.087 0.000 0.998 60 H CA -0.439 55.660 56.048 0.086 0.000 1.225 60 H CB 0.818 30.618 29.762 0.063 0.000 1.457 60 H HN 0.220 nan 8.280 nan 0.000 0.505 61 I N 2.813 123.478 120.570 0.159 0.000 2.465 61 I HA 0.194 4.364 4.170 -0.000 0.000 0.291 61 I C -0.365 175.811 176.117 0.099 0.000 1.014 61 I CA -0.702 60.671 61.300 0.122 0.000 1.093 61 I CB 2.120 40.180 38.000 0.100 0.000 1.267 61 I HN 0.335 nan 8.210 nan 0.000 0.431 62 V N 5.882 125.851 119.914 0.092 0.000 2.372 62 V HA 0.485 4.604 4.120 -0.000 0.000 0.261 62 V C 0.594 176.746 176.094 0.097 0.000 1.055 62 V CA -0.598 61.754 62.300 0.087 0.000 0.930 62 V CB 0.645 32.506 31.823 0.064 0.000 1.031 62 V HN 0.824 nan 8.190 nan 0.000 0.479 63 A N 7.708 130.605 122.820 0.129 0.000 2.506 63 A HA 0.739 5.059 4.320 -0.000 0.000 0.320 63 A C -0.380 177.345 177.584 0.234 0.000 1.424 63 A CA -0.376 51.779 52.037 0.196 0.000 1.044 63 A CB -0.307 18.815 19.000 0.203 0.000 1.140 63 A HN 0.799 nan 8.150 nan 0.000 0.538 64 L N 0.731 122.000 121.223 0.078 0.000 2.334 64 L HA 0.814 5.154 4.340 -0.000 0.000 0.273 64 L C -0.076 176.567 176.870 -0.379 0.000 1.013 64 L CA -0.614 54.175 54.840 -0.085 0.000 0.816 64 L CB 1.262 43.291 42.059 -0.051 0.000 1.278 64 L HN 0.436 nan 8.230 nan 0.000 0.431 65 C N 0.736 119.615 119.300 -0.701 0.000 2.719 65 C HA 0.808 5.268 4.460 -0.000 0.000 0.327 65 C C 0.255 174.955 174.990 -0.485 0.000 1.238 65 C CA -0.476 57.977 59.018 -0.943 0.000 1.727 65 C CB 2.408 28.998 27.740 -1.916 0.000 2.256 65 C HN 0.662 nan 8.230 nan 0.000 0.489 66 V N 3.044 122.748 119.914 -0.349 0.000 2.863 66 V HA 0.759 4.878 4.120 -0.000 0.000 0.307 66 V C -0.142 175.839 176.094 -0.189 0.000 1.061 66 V CA -0.255 61.926 62.300 -0.199 0.000 1.024 66 V CB 1.431 33.181 31.823 -0.122 0.000 1.049 66 V HN 0.798 nan 8.190 nan 0.000 0.471 67 L N 0.638 121.795 121.223 -0.109 0.000 2.801 67 L HA 0.983 5.322 4.340 -0.000 0.000 0.264 67 L C -0.465 176.386 176.870 -0.032 0.000 1.086 67 L CA -0.610 54.194 54.840 -0.059 0.000 0.920 67 L CB 1.284 43.315 42.059 -0.047 0.000 1.529 67 L HN 1.975 nan 8.230 nan 0.000 0.399 68 A N 0.123 122.940 122.820 -0.005 0.000 2.225 68 A HA 0.508 4.827 4.320 -0.000 0.000 0.254 68 A C 1.291 178.883 177.584 0.013 0.000 1.329 68 A CA 0.869 52.902 52.037 -0.006 0.000 0.692 68 A CB -2.226 16.750 19.000 -0.040 0.000 1.195 68 A HN 2.978 nan 8.150 nan 0.000 0.297 69 G N -0.075 108.758 108.800 0.055 0.000 2.317 69 G HA2 0.281 4.241 3.960 -0.000 0.000 0.227 69 G HA3 0.281 4.241 3.960 -0.000 0.000 0.227 69 G C 1.542 176.529 174.900 0.145 0.000 1.042 69 G CA 1.006 46.157 45.100 0.084 0.000 0.623 69 G HN 2.805 nan 8.290 nan 0.000 0.509 70 G N -0.313 108.552 108.800 0.109 0.000 2.417 70 G HA2 0.725 4.684 3.960 -0.000 0.000 0.320 70 G HA3 0.725 4.684 3.960 -0.000 0.000 0.320 70 G C -0.056 174.914 174.900 0.116 0.000 1.204 70 G CA 0.238 45.377 45.100 0.065 0.000 0.923 70 G HN 1.053 nan 8.290 nan 0.000 0.466 71 Y N 1.271 121.589 120.300 0.031 0.000 2.731 71 Y HA 0.407 4.956 4.550 -0.000 0.000 0.269 71 Y C 2.025 177.977 175.900 0.087 0.000 1.156 71 Y CA 0.114 58.253 58.100 0.065 0.000 1.191 71 Y CB -0.128 38.402 38.460 0.116 0.000 1.382 71 Y HN 0.453 nan 8.280 nan 0.000 0.477 72 K N 1.143 120.840 120.400 -1.172 0.000 1.974 72 K HA -0.295 4.024 4.320 -0.000 0.000 0.232 72 K C 1.865 178.295 176.600 -0.284 0.000 1.027 72 K CA 2.708 58.530 56.287 -0.775 0.000 1.049 72 K CB -0.839 31.087 32.500 -0.958 0.000 0.732 72 K HN 0.203 nan 8.250 nan 0.000 0.452 73 F N 1.067 120.750 119.950 -0.445 0.000 2.065 73 F HA -0.380 4.147 4.527 -0.000 0.000 0.290 73 F C 1.901 177.735 175.800 0.056 0.000 1.079 73 F CA 2.295 60.212 58.000 -0.139 0.000 1.261 73 F CB -1.217 37.767 39.000 -0.027 0.000 0.968 73 F HN 0.362 nan 8.300 nan 0.000 0.496 74 F N 0.903 120.573 119.950 -0.468 0.000 2.000 74 F HA -0.176 4.351 4.527 -0.001 0.000 0.296 74 F C 2.516 178.125 175.800 -0.319 0.000 1.159 74 F CA 2.322 60.023 58.000 -0.498 0.000 1.183 74 F CB -1.531 37.285 39.000 -0.307 0.000 0.959 74 F HN 0.190 nan 8.300 nan 0.000 0.490 75 A N 0.516 123.181 122.820 -0.258 0.000 1.883 75 A HA -0.432 3.888 4.320 -0.000 0.000 0.232 75 A C 2.039 179.462 177.584 -0.268 0.000 1.671 75 A CA 2.857 54.744 52.037 -0.250 0.000 0.748 75 A CB -1.713 17.287 19.000 -0.000 0.000 0.850 75 A HN 0.607 nan 8.150 nan 0.000 0.488 76 D N -0.947 119.368 120.400 -0.142 0.000 2.133 76 D HA -0.159 4.481 4.640 -0.000 0.000 0.192 76 D C 1.749 178.016 176.300 -0.056 0.000 1.001 76 D CA 1.517 55.489 54.000 -0.046 0.000 0.844 76 D CB -0.477 40.433 40.800 0.182 0.000 0.944 76 D HN 0.362 nan 8.370 nan 0.000 0.447 77 L N -0.198 120.913 121.223 -0.187 0.000 2.263 77 L HA -0.173 4.167 4.340 -0.000 0.000 0.216 77 L C 1.716 178.471 176.870 -0.191 0.000 1.111 77 L CA 1.069 55.800 54.840 -0.182 0.000 0.773 77 L CB -0.026 41.774 42.059 -0.431 0.000 0.906 77 L HN 0.021 nan 8.230 nan 0.000 0.439 78 L N -1.319 119.708 121.223 -0.327 0.000 2.084 78 L HA -0.067 4.273 4.340 -0.000 0.000 0.202 78 L C 1.986 178.749 176.870 -0.177 0.000 1.074 78 L CA 1.339 55.997 54.840 -0.302 0.000 0.757 78 L CB -1.020 40.771 42.059 -0.447 0.000 0.918 78 L HN 0.147 nan 8.230 nan 0.000 0.444 79 D N -0.847 119.436 120.400 -0.194 0.000 2.269 79 D HA -0.291 4.349 4.640 -0.000 0.000 0.191 79 D C 2.104 178.294 176.300 -0.184 0.000 1.007 79 D CA 2.081 55.952 54.000 -0.215 0.000 0.855 79 D CB -0.460 40.147 40.800 -0.321 0.000 0.979 79 D HN 0.215 nan 8.370 nan 0.000 0.452 80 Y N 0.439 120.707 120.300 -0.054 0.000 2.181 80 Y HA -0.189 4.361 4.550 -0.000 0.000 0.284 80 Y C 2.353 178.218 175.900 -0.059 0.000 1.179 80 Y CA 0.733 58.808 58.100 -0.041 0.000 1.179 80 Y CB -0.572 37.874 38.460 -0.024 0.000 0.973 80 Y HN 0.097 nan 8.280 nan 0.000 0.519 81 I N -0.059 120.542 120.570 0.053 0.000 2.142 81 I HA -0.364 3.806 4.170 -0.000 0.000 0.240 81 I C 2.249 178.347 176.117 -0.031 0.000 1.078 81 I CA 1.571 62.864 61.300 -0.012 0.000 1.343 81 I CB -0.465 37.500 38.000 -0.059 0.000 1.046 81 I HN 0.181 nan 8.210 nan 0.000 0.405 82 K N 1.168 121.535 120.400 -0.056 0.000 2.015 82 K HA -0.265 4.055 4.320 -0.000 0.000 0.216 82 K C 2.265 178.840 176.600 -0.042 0.000 1.052 82 K CA 1.953 58.204 56.287 -0.059 0.000 0.937 82 K CB -0.608 31.846 32.500 -0.077 0.000 0.719 82 K HN 0.352 nan 8.250 nan 0.000 0.446 83 A N 1.696 124.495 122.820 -0.034 0.000 1.869 83 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 83 A C 2.247 179.831 177.584 -0.001 0.000 1.203 83 A CA 1.954 53.983 52.037 -0.014 0.000 0.638 83 A CB -1.089 17.915 19.000 0.007 0.000 0.831 83 A HN 0.256 nan 8.150 nan 0.000 0.450 84 L N 0.227 121.459 121.223 0.014 0.000 2.283 84 L HA -0.298 4.042 4.340 -0.000 0.000 0.217 84 L C 2.184 179.043 176.870 -0.018 0.000 1.104 84 L CA 1.604 56.446 54.840 0.002 0.000 0.772 84 L CB -0.684 41.374 42.059 -0.002 0.000 0.899 84 L HN 0.477 nan 8.230 nan 0.000 0.439 85 N N 0.161 118.844 118.700 -0.028 0.000 2.290 85 N HA -0.100 4.640 4.740 -0.000 0.000 0.179 85 N C 1.907 177.398 175.510 -0.031 0.000 1.016 85 N CA 1.316 54.343 53.050 -0.038 0.000 0.871 85 N CB -0.047 38.411 38.487 -0.049 0.000 0.987 85 N HN 0.529 nan 8.380 nan 0.000 0.431 86 R N 0.711 121.195 120.500 -0.026 0.000 2.127 86 R HA 0.177 4.517 4.340 -0.000 0.000 0.217 86 R C 0.558 176.849 176.300 -0.015 0.000 1.074 86 R CA 0.924 57.011 56.100 -0.022 0.000 0.991 86 R CB -0.257 30.029 30.300 -0.023 0.000 0.895 86 R HN 0.048 nan 8.270 nan 0.000 0.450 87 N N 0.790 119.484 118.700 -0.010 0.000 2.276 87 N HA 0.062 4.802 4.740 -0.000 0.000 0.212 87 N C -0.447 175.060 175.510 -0.005 0.000 1.127 87 N CA 0.376 53.424 53.050 -0.004 0.000 0.834 87 N CB 1.066 39.557 38.487 0.006 0.000 1.014 87 N HN 0.389 nan 8.380 nan 0.000 0.491 88 S N 0.044 115.737 115.700 -0.011 0.000 2.672 88 S HA 0.249 4.719 4.470 -0.000 0.000 0.271 88 S C -1.594 172.995 174.600 -0.019 0.000 1.171 88 S CA -0.830 57.362 58.200 -0.014 0.000 0.817 88 S CB 0.744 63.935 63.200 -0.014 0.000 1.150 88 S HN 0.028 nan 8.310 nan 0.000 0.478 89 D N 0.627 121.015 120.400 -0.020 0.000 3.060 89 D HA 0.425 5.065 4.640 -0.000 0.000 0.245 89 D C 0.180 176.462 176.300 -0.031 0.000 1.274 89 D CA -0.468 53.518 54.000 -0.022 0.000 0.864 89 D CB 0.001 40.791 40.800 -0.017 0.000 1.073 89 D HN 0.301 nan 8.370 nan 0.000 0.473 90 R N -0.264 120.212 120.500 -0.040 0.000 2.774 90 R HA 0.757 5.097 4.340 -0.000 0.000 0.272 90 R C -1.146 175.114 176.300 -0.067 0.000 1.000 90 R CA -0.929 55.136 56.100 -0.057 0.000 0.906 90 R CB 1.705 31.966 30.300 -0.064 0.000 1.227 90 R HN 0.131 nan 8.270 nan 0.000 0.468 91 S N 0.477 116.123 115.700 -0.090 0.000 2.546 91 S HA 0.768 5.237 4.470 -0.000 0.000 0.274 91 S C -1.023 173.489 174.600 -0.147 0.000 1.121 91 S CA -0.614 57.524 58.200 -0.103 0.000 0.887 91 S CB 0.906 64.051 63.200 -0.091 0.000 1.094 91 S HN 0.528 nan 8.310 nan 0.000 0.474 92 I N 2.846 123.324 120.570 -0.154 0.000 2.826 92 I HA 0.223 4.393 4.170 -0.000 0.000 0.295 92 I C -2.649 173.363 176.117 -0.175 0.000 1.660 92 I CA -1.163 60.030 61.300 -0.180 0.000 0.766 92 I CB 1.341 39.262 38.000 -0.132 0.000 1.924 92 I HN 0.383 nan 8.210 nan 0.000 0.572 93 P HA -0.017 nan 4.420 nan 0.000 0.267 93 P C -0.488 176.760 177.300 -0.087 0.000 1.158 93 P CA 1.093 64.086 63.100 -0.178 0.000 0.756 93 P CB 0.444 31.986 31.700 -0.264 0.000 0.766 94 M N 0.853 120.434 119.600 -0.031 0.000 2.644 94 M HA 0.499 4.979 4.480 -0.000 0.000 0.304 94 M C 0.032 176.356 176.300 0.040 0.000 1.215 94 M CA -0.606 54.701 55.300 0.012 0.000 0.871 94 M CB 2.700 35.298 32.600 -0.003 0.000 1.740 94 M HN 0.261 nan 8.290 nan 0.000 0.464 95 T N 0.513 115.107 114.554 0.066 0.000 2.900 95 T HA 0.785 5.134 4.350 -0.000 0.000 0.295 95 T C -1.378 173.393 174.700 0.118 0.000 1.044 95 T CA -0.681 61.467 62.100 0.081 0.000 0.995 95 T CB 1.522 70.437 68.868 0.078 0.000 1.072 95 T HN 0.670 nan 8.240 nan 0.000 0.473 96 V N 0.915 120.924 119.914 0.157 0.000 2.488 96 V HA 0.697 4.817 4.120 -0.000 0.000 0.293 96 V C -1.332 174.965 176.094 0.338 0.000 1.027 96 V CA -0.940 61.526 62.300 0.276 0.000 0.862 96 V CB 1.331 33.363 31.823 0.349 0.000 1.008 96 V HN 0.863 nan 8.190 nan 0.000 0.428 97 D N 3.953 124.530 120.400 0.295 0.000 2.228 97 D HA 0.656 5.296 4.640 -0.000 0.000 0.247 97 D C -0.913 175.616 176.300 0.381 0.000 0.995 97 D CA -0.283 53.884 54.000 0.278 0.000 0.903 97 D CB 1.945 42.812 40.800 0.113 0.000 1.205 97 D HN 0.491 nan 8.370 nan 0.000 0.459 98 F N 1.296 121.237 119.950 -0.014 0.000 2.366 98 F HA 0.380 4.907 4.527 -0.000 0.000 0.357 98 F C 0.479 176.242 175.800 -0.061 0.000 1.107 98 F CA -0.778 57.195 58.000 -0.046 0.000 1.208 98 F CB 0.018 39.016 39.000 -0.005 0.000 1.464 98 F HN 0.091 nan 8.300 nan 0.000 0.501 99 I N 2.232 122.796 120.570 -0.010 0.000 3.060 99 I HA 0.146 4.316 4.170 -0.000 0.000 0.285 99 I C 1.440 177.530 176.117 -0.044 0.000 1.190 99 I CA 0.272 61.549 61.300 -0.038 0.000 1.363 99 I CB 1.047 38.998 38.000 -0.081 0.000 1.396 99 I HN 0.573 nan 8.210 nan 0.000 0.607 100 R N 2.574 123.056 120.500 -0.030 0.000 3.007 100 R HA 0.170 4.510 4.340 -0.000 0.000 0.162 100 R C 0.775 177.054 176.300 -0.035 0.000 1.083 100 R CA -0.137 55.946 56.100 -0.028 0.000 1.093 100 R CB -0.142 30.155 30.300 -0.005 0.000 1.305 100 R HN 0.400 nan 8.270 nan 0.000 0.511 101 L N 2.367 123.578 121.223 -0.020 0.000 3.851 101 L HA -0.162 4.177 4.340 -0.000 0.000 0.438 101 L C 0.055 176.912 176.870 -0.021 0.000 1.171 101 L CA 0.898 55.729 54.840 -0.014 0.000 0.895 101 L CB -1.385 40.664 42.059 -0.017 0.000 1.800 101 L HN 0.496 nan 8.230 nan 0.000 0.960 102 G N 0.107 108.895 108.800 -0.019 0.000 2.707 102 G HA2 0.232 4.192 3.960 -0.000 0.000 0.231 102 G HA3 0.232 4.192 3.960 -0.000 0.000 0.231 102 G C 0.685 175.559 174.900 -0.043 0.000 1.246 102 G CA 0.185 45.267 45.100 -0.030 0.000 0.852 102 G HN 1.102 nan 8.290 nan 0.000 0.584 103 S N 0.189 115.836 115.700 -0.087 0.000 2.496 103 S HA 0.579 5.049 4.470 -0.000 0.000 0.260 103 S C 0.982 175.536 174.600 -0.075 0.000 1.122 103 S CA 0.388 58.468 58.200 -0.199 0.000 1.019 103 S CB 0.504 63.474 63.200 -0.383 0.000 1.226 103 S HN 0.975 nan 8.310 nan 0.000 0.502 104 Y N -2.487 117.835 120.300 0.037 0.000 2.846 104 Y HA 0.483 5.033 4.550 -0.001 0.000 0.258 104 Y C 1.073 177.008 175.900 0.058 0.000 1.077 104 Y CA -0.751 57.375 58.100 0.043 0.000 1.270 104 Y CB -0.512 37.978 38.460 0.050 0.000 1.476 104 Y HN 0.830 nan 8.280 nan 0.000 0.460 105 C N 3.615 123.122 119.300 0.345 0.000 2.738 105 C HA -0.172 4.287 4.460 -0.000 0.000 0.270 105 C C -0.395 174.832 174.990 0.394 0.000 1.049 105 C CA 0.887 60.089 59.018 0.307 0.000 2.684 105 C CB -2.646 25.164 27.740 0.117 0.000 1.606 105 C HN 0.982 nan 8.230 nan 0.000 0.416 106 N N 0.888 119.931 118.700 0.573 0.000 3.465 106 N HA 0.391 5.131 4.740 -0.000 0.000 0.332 106 N C -1.944 173.791 175.510 0.374 0.000 1.492 106 N CA -0.875 52.397 53.050 0.370 0.000 0.867 106 N CB 0.712 39.304 38.487 0.176 0.000 1.899 106 N HN 0.473 nan 8.380 nan 0.000 0.502 107 D N -0.018 120.449 120.400 0.111 0.000 2.477 107 D HA 0.539 5.179 4.640 -0.000 0.000 0.234 107 D C -0.495 175.790 176.300 -0.024 0.000 1.048 107 D CA 0.343 54.355 54.000 0.020 0.000 0.959 107 D CB 1.747 42.442 40.800 -0.175 0.000 1.408 107 D HN 0.510 nan 8.370 nan 0.000 0.496 108 Q N -0.728 119.058 119.800 -0.024 0.000 0.922 108 Q HA -0.190 4.150 4.340 -0.000 0.000 0.295 108 Q C -0.623 175.330 176.000 -0.078 0.000 1.054 108 Q CA 1.015 56.793 55.803 -0.042 0.000 0.599 108 Q CB -1.218 27.494 28.738 -0.043 0.000 4.767 108 Q HN 0.346 nan 8.270 nan 0.000 0.404 109 S N -0.725 114.925 115.700 -0.085 0.000 2.565 109 S HA 0.670 5.140 4.470 -0.000 0.000 0.274 109 S C -0.426 174.101 174.600 -0.121 0.000 1.309 109 S CA 0.427 58.580 58.200 -0.078 0.000 1.043 109 S CB 0.673 63.840 63.200 -0.054 0.000 0.939 109 S HN 0.394 nan 8.310 nan 0.000 0.504 110 T N 2.082 116.578 114.554 -0.098 0.000 2.773 110 T HA 0.787 5.137 4.350 -0.000 0.000 0.278 110 T C 0.581 175.252 174.700 -0.047 0.000 1.011 110 T CA 0.006 62.039 62.100 -0.112 0.000 1.014 110 T CB 1.444 70.256 68.868 -0.094 0.000 1.293 110 T HN 1.274 nan 8.240 nan 0.000 0.554 111 G N 0.833 109.622 108.800 -0.019 0.000 2.161 111 G HA2 0.073 4.033 3.960 -0.000 0.000 0.140 111 G HA3 0.073 4.033 3.960 -0.000 0.000 0.140 111 G C -0.936 173.975 174.900 0.019 0.000 1.040 111 G CA -0.459 44.643 45.100 0.004 0.000 0.735 111 G HN 0.619 nan 8.290 nan 0.000 0.496 112 D N -0.417 120.007 120.400 0.040 0.000 2.661 112 D HA 0.753 5.393 4.640 -0.000 0.000 0.228 112 D C -0.658 175.690 176.300 0.080 0.000 1.183 112 D CA -0.185 53.846 54.000 0.052 0.000 0.844 112 D CB 2.123 42.950 40.800 0.046 0.000 1.555 112 D HN 0.138 nan 8.370 nan 0.000 0.453 113 I N 1.902 122.509 120.570 0.060 0.000 2.599 113 I HA 0.229 4.399 4.170 -0.000 0.000 0.285 113 I C -1.183 174.958 176.117 0.041 0.000 1.168 113 I CA -0.587 60.749 61.300 0.059 0.000 1.060 113 I CB 1.605 39.634 38.000 0.050 0.000 1.249 113 I HN -0.040 nan 8.210 nan 0.000 0.442 114 K N 5.123 125.546 120.400 0.040 0.000 2.640 114 K HA 0.400 4.720 4.320 -0.000 0.000 0.245 114 K C -0.868 175.746 176.600 0.023 0.000 0.962 114 K CA -0.463 55.842 56.287 0.029 0.000 0.896 114 K CB 2.233 34.750 32.500 0.028 0.000 1.147 114 K HN 0.199 nan 8.250 nan 0.000 0.445 115 V N 4.984 124.909 119.914 0.018 0.000 2.509 115 V HA -0.026 4.093 4.120 -0.000 0.000 0.297 115 V C 0.776 176.877 176.094 0.011 0.000 1.014 115 V CA 0.423 62.731 62.300 0.013 0.000 1.127 115 V CB 0.058 31.889 31.823 0.014 0.000 0.925 115 V HN 0.622 nan 8.190 nan 0.000 0.480 116 I N 4.568 125.142 120.570 0.007 0.000 3.874 116 I HA 0.471 4.641 4.170 -0.000 0.000 0.331 116 I C 0.952 177.073 176.117 0.006 0.000 1.489 116 I CA 0.487 61.791 61.300 0.007 0.000 1.187 116 I CB -1.082 36.921 38.000 0.005 0.000 1.150 116 I HN 0.820 nan 8.210 nan 0.000 0.412 117 G N 0.037 108.841 108.800 0.008 0.000 2.355 117 G HA2 0.331 4.291 3.960 -0.000 0.000 0.619 117 G HA3 0.331 4.291 3.960 -0.000 0.000 0.619 117 G C 0.346 175.253 174.900 0.012 0.000 1.337 117 G CA -0.098 45.007 45.100 0.009 0.000 0.993 117 G HN 0.577 nan 8.290 nan 0.000 0.599 118 G N -0.839 107.971 108.800 0.016 0.000 2.162 118 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.260 118 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.260 118 G C 0.290 175.195 174.900 0.008 0.000 0.976 118 G CA 1.336 46.448 45.100 0.021 0.000 0.655 118 G HN 1.483 nan 8.290 nan 0.000 0.533 119 D N 1.277 121.680 120.400 0.006 0.000 2.339 119 D HA 0.425 5.064 4.640 -0.000 0.000 0.256 119 D C 0.811 177.107 176.300 -0.007 0.000 1.214 119 D CA 0.806 54.809 54.000 0.004 0.000 0.877 119 D CB 0.239 41.047 40.800 0.014 0.000 1.111 119 D HN 0.596 nan 8.370 nan 0.000 0.478 120 D N 1.676 122.058 120.400 -0.030 0.000 3.007 120 D HA -0.055 4.584 4.640 -0.000 0.000 0.345 120 D C 0.795 176.995 176.300 -0.167 0.000 1.445 120 D CA -0.380 53.582 54.000 -0.063 0.000 0.940 120 D CB -0.967 39.808 40.800 -0.042 0.000 1.707 120 D HN 0.137 nan 8.370 nan 0.000 0.377 121 L N 1.790 122.880 121.223 -0.221 0.000 3.125 121 L HA -0.021 4.319 4.340 -0.000 0.000 0.262 121 L C 1.508 177.626 176.870 -1.254 0.000 1.168 121 L CA 1.197 55.741 54.840 -0.494 0.000 0.872 121 L CB -1.128 40.756 42.059 -0.291 0.000 1.136 121 L HN 0.407 nan 8.230 nan 0.000 0.455 122 S N -3.939 111.306 115.700 -0.758 0.000 2.660 122 S HA 0.074 4.544 4.470 -0.000 0.000 0.227 122 S C 1.294 175.705 174.600 -0.315 0.000 0.948 122 S CA 0.330 58.143 58.200 -0.645 0.000 0.948 122 S CB -0.332 62.797 63.200 -0.118 0.000 0.779 122 S HN 0.537 nan 8.310 nan 0.000 0.487 123 T N -1.872 112.495 114.554 -0.313 0.000 3.010 123 T HA 0.313 4.663 4.350 -0.000 0.000 0.253 123 T C 0.375 175.034 174.700 -0.069 0.000 0.939 123 T CA -0.329 61.696 62.100 -0.124 0.000 0.910 123 T CB -0.437 68.382 68.868 -0.081 0.000 1.226 123 T HN 0.221 nan 8.240 nan 0.000 0.508 124 L N 4.144 125.313 121.223 -0.089 0.000 2.869 124 L HA 0.309 4.649 4.340 -0.000 0.000 0.240 124 L C 0.300 177.185 176.870 0.026 0.000 1.448 124 L CA 0.380 55.210 54.840 -0.017 0.000 1.158 124 L CB -1.814 40.237 42.059 -0.013 0.000 1.497 124 L HN 0.287 nan 8.230 nan 0.000 0.447 125 T N -1.228 113.345 114.554 0.031 0.000 2.922 125 T HA 0.469 4.819 4.350 -0.000 0.000 0.285 125 T C 1.306 176.025 174.700 0.032 0.000 1.005 125 T CA -0.216 61.917 62.100 0.055 0.000 1.061 125 T CB 1.483 70.387 68.868 0.059 0.000 1.007 125 T HN 0.535 nan 8.240 nan 0.000 0.502 126 G N 1.870 110.688 108.800 0.030 0.000 2.453 126 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.313 126 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.313 126 G C -0.070 174.831 174.900 0.002 0.000 0.948 126 G CA 0.750 45.856 45.100 0.010 0.000 0.846 126 G HN 0.676 nan 8.290 nan 0.000 0.512 127 K N -0.473 119.938 120.400 0.019 0.000 2.426 127 K HA 0.223 4.542 4.320 -0.000 0.000 0.251 127 K C -0.293 176.330 176.600 0.039 0.000 0.941 127 K CA -0.891 55.413 56.287 0.027 0.000 0.808 127 K CB 1.502 34.027 32.500 0.041 0.000 1.265 127 K HN 0.199 nan 8.250 nan 0.000 0.432 128 N N 2.021 120.747 118.700 0.043 0.000 2.400 128 N HA 0.032 4.772 4.740 -0.000 0.000 0.267 128 N C 0.260 175.813 175.510 0.071 0.000 1.208 128 N CA -0.317 52.763 53.050 0.051 0.000 0.951 128 N CB 0.435 38.948 38.487 0.045 0.000 1.227 128 N HN 0.167 nan 8.380 nan 0.000 0.488 129 V N 2.457 122.413 119.914 0.069 0.000 3.857 129 V HA 0.172 4.292 4.120 -0.000 0.000 0.275 129 V C 0.481 176.623 176.094 0.079 0.000 0.992 129 V CA -0.098 62.243 62.300 0.070 0.000 0.998 129 V CB 0.401 32.261 31.823 0.062 0.000 1.234 129 V HN 0.530 nan 8.190 nan 0.000 0.438 130 L N 1.328 122.598 121.223 0.078 0.000 2.737 130 L HA 0.514 4.854 4.340 -0.000 0.000 0.261 130 L C -1.231 175.684 176.870 0.075 0.000 0.949 130 L CA 0.076 54.970 54.840 0.090 0.000 0.952 130 L CB 1.401 43.522 42.059 0.104 0.000 1.337 130 L HN 0.556 nan 8.230 nan 0.000 0.430 131 I N 4.693 125.308 120.570 0.075 0.000 2.433 131 I HA 0.593 4.763 4.170 -0.000 0.000 0.292 131 I C -0.368 175.774 176.117 0.042 0.000 1.001 131 I CA -0.963 60.352 61.300 0.024 0.000 1.119 131 I CB 2.290 40.318 38.000 0.046 0.000 1.289 131 I HN 0.154 nan 8.210 nan 0.000 0.438 132 V N 5.562 125.439 119.914 -0.062 0.000 2.483 132 V HA 0.373 4.493 4.120 -0.000 0.000 0.297 132 V C -0.263 175.835 176.094 0.006 0.000 1.027 132 V CA -0.587 61.723 62.300 0.017 0.000 0.855 132 V CB 1.889 33.754 31.823 0.069 0.000 0.995 132 V HN 0.669 nan 8.190 nan 0.000 0.424 133 E N 3.106 123.397 120.200 0.153 0.000 2.171 133 E HA 0.236 4.585 4.350 -0.000 0.000 0.271 133 E C 0.026 176.778 176.600 0.254 0.000 0.916 133 E CA -0.400 56.077 56.400 0.129 0.000 0.774 133 E CB 2.013 31.770 29.700 0.095 0.000 1.128 133 E HN 0.867 nan 8.360 nan 0.000 0.403 134 D N 3.480 124.000 120.400 0.199 0.000 2.218 134 D HA -0.119 4.521 4.640 -0.000 0.000 0.204 134 D C 1.006 177.328 176.300 0.038 0.000 0.976 134 D CA 0.823 54.940 54.000 0.194 0.000 0.853 134 D CB 0.902 41.759 40.800 0.095 0.000 0.939 134 D HN 0.331 nan 8.370 nan 0.000 0.481 135 I N -0.456 120.140 120.570 0.043 0.000 2.735 135 I HA 0.147 4.316 4.170 -0.000 0.000 0.287 135 I C -1.903 174.237 176.117 0.039 0.000 1.452 135 I CA -0.779 60.533 61.300 0.020 0.000 1.061 135 I CB 1.899 39.888 38.000 -0.018 0.000 1.383 135 I HN -0.313 nan 8.210 nan 0.000 0.425 136 I N 7.220 127.826 120.570 0.061 0.000 2.325 136 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 136 I C 0.316 176.477 176.117 0.074 0.000 1.019 136 I CA 0.569 61.916 61.300 0.078 0.000 1.302 136 I CB 1.193 39.253 38.000 0.100 0.000 1.401 136 I HN 0.750 nan 8.210 nan 0.000 0.485 137 D N 3.378 123.829 120.400 0.085 0.000 3.013 137 D HA -0.042 4.597 4.640 -0.000 0.000 0.256 137 D C 1.638 178.004 176.300 0.111 0.000 1.573 137 D CA 1.429 55.488 54.000 0.099 0.000 1.197 137 D CB 0.602 41.479 40.800 0.129 0.000 1.041 137 D HN 0.510 nan 8.370 nan 0.000 0.304 138 T N -2.897 111.738 114.554 0.135 0.000 3.010 138 T HA 0.342 4.692 4.350 -0.000 0.000 0.252 138 T C 1.614 176.378 174.700 0.106 0.000 1.047 138 T CA 1.616 63.786 62.100 0.117 0.000 1.140 138 T CB 0.710 69.654 68.868 0.127 0.000 0.885 138 T HN 0.403 nan 8.240 nan 0.000 0.464 139 G N 1.082 109.949 108.800 0.110 0.000 2.253 139 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.209 139 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.209 139 G C 1.069 176.005 174.900 0.059 0.000 0.997 139 G CA 0.360 45.515 45.100 0.092 0.000 0.640 139 G HN 0.402 nan 8.290 nan 0.000 0.496 140 K N 0.750 121.197 120.400 0.078 0.000 2.089 140 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 140 K C 2.755 179.384 176.600 0.048 0.000 1.048 140 K CA 2.403 58.731 56.287 0.067 0.000 0.926 140 K CB -0.645 31.921 32.500 0.109 0.000 0.714 140 K HN 0.734 nan 8.250 nan 0.000 0.448 141 T N -0.340 114.245 114.554 0.051 0.000 2.671 141 T HA -0.130 4.219 4.350 -0.000 0.000 0.250 141 T C 1.937 176.643 174.700 0.009 0.000 1.068 141 T CA 0.905 63.018 62.100 0.022 0.000 1.177 141 T CB -0.472 68.395 68.868 -0.002 0.000 0.876 141 T HN -0.068 nan 8.240 nan 0.000 0.405 142 M N 1.795 121.407 119.600 0.020 0.000 2.128 142 M HA -0.180 4.299 4.480 -0.000 0.000 0.253 142 M C 2.359 178.638 176.300 -0.034 0.000 1.079 142 M CA 1.557 56.871 55.300 0.023 0.000 1.082 142 M CB -1.269 31.382 32.600 0.086 0.000 1.335 142 M HN 0.354 nan 8.290 nan 0.000 0.401 143 Q N -1.067 118.693 119.800 -0.067 0.000 1.956 143 Q HA -0.214 4.126 4.340 -0.000 0.000 0.208 143 Q C 1.986 177.936 176.000 -0.084 0.000 0.998 143 Q CA 2.799 58.521 55.803 -0.136 0.000 0.855 143 Q CB -0.777 27.903 28.738 -0.097 0.000 0.928 143 Q HN 0.575 nan 8.270 nan 0.000 0.418 144 T N 2.660 117.191 114.554 -0.037 0.000 2.536 144 T HA -0.216 4.134 4.350 -0.000 0.000 0.263 144 T C 1.739 176.432 174.700 -0.011 0.000 1.115 144 T CA 1.612 63.702 62.100 -0.016 0.000 1.180 144 T CB -0.698 68.171 68.868 0.002 0.000 0.864 144 T HN 0.268 nan 8.240 nan 0.000 0.419 145 L N 0.804 122.025 121.223 -0.003 0.000 2.013 145 L HA -0.115 4.224 4.340 -0.000 0.000 0.212 145 L C 2.453 179.330 176.870 0.011 0.000 1.073 145 L CA 1.955 56.800 54.840 0.008 0.000 0.753 145 L CB -1.109 40.952 42.059 0.004 0.000 0.890 145 L HN 0.307 nan 8.230 nan 0.000 0.432 146 L N 0.911 122.128 121.223 -0.009 0.000 2.046 146 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 146 L C 2.314 179.175 176.870 -0.016 0.000 1.077 146 L CA 1.857 56.692 54.840 -0.009 0.000 0.747 146 L CB -0.565 41.453 42.059 -0.067 0.000 0.896 146 L HN 0.549 nan 8.230 nan 0.000 0.432 147 S N -1.701 113.974 115.700 -0.040 0.000 3.227 147 S HA 0.178 4.648 4.470 -0.000 0.000 0.249 147 S C 0.648 175.249 174.600 0.002 0.000 1.322 147 S CA 0.109 58.291 58.200 -0.030 0.000 1.253 147 S CB -0.092 63.079 63.200 -0.048 0.000 1.076 147 S HN 0.344 nan 8.310 nan 0.000 0.471 148 L N -0.738 120.503 121.223 0.030 0.000 1.918 148 L HA 0.249 4.588 4.340 -0.000 0.000 0.150 148 L C 1.894 178.844 176.870 0.133 0.000 1.315 148 L CA 0.505 55.387 54.840 0.070 0.000 1.085 148 L CB -0.428 41.679 42.059 0.080 0.000 2.248 148 L HN 0.192 nan 8.230 nan 0.000 0.481 149 V N 0.745 120.735 119.914 0.125 0.000 2.380 149 V HA -0.316 3.804 4.120 -0.000 0.000 0.251 149 V C 2.429 178.614 176.094 0.151 0.000 1.063 149 V CA 2.222 64.614 62.300 0.153 0.000 1.055 149 V CB -0.906 30.970 31.823 0.087 0.000 0.657 149 V HN 0.361 nan 8.190 nan 0.000 0.455 150 R N -0.362 120.193 120.500 0.093 0.000 2.200 150 R HA -0.190 4.149 4.340 -0.000 0.000 0.234 150 R C 2.379 178.711 176.300 0.054 0.000 1.127 150 R CA 1.353 57.493 56.100 0.066 0.000 0.989 150 R CB -0.284 30.040 30.300 0.040 0.000 0.869 150 R HN 0.677 nan 8.270 nan 0.000 0.459 151 Q N -0.348 119.480 119.800 0.046 0.000 1.965 151 Q HA -0.167 4.172 4.340 -0.000 0.000 0.200 151 Q C 1.603 177.561 176.000 -0.071 0.000 0.981 151 Q CA 1.585 57.358 55.803 -0.051 0.000 0.834 151 Q CB -0.288 28.366 28.738 -0.140 0.000 0.900 151 Q HN 0.392 nan 8.270 nan 0.000 0.426 152 Y N 0.873 121.177 120.300 0.007 0.000 2.538 152 Y HA -0.173 4.376 4.550 -0.001 0.000 0.287 152 Y C 0.453 176.358 175.900 0.008 0.000 1.157 152 Y CA 0.741 58.846 58.100 0.008 0.000 1.338 152 Y CB -0.139 38.327 38.460 0.010 0.000 0.970 152 Y HN 0.229 nan 8.280 nan 0.000 0.564 153 N N -0.699 118.077 118.700 0.127 0.000 2.858 153 N HA -0.113 4.626 4.740 -0.000 0.000 0.247 153 N C -2.909 172.646 175.510 0.076 0.000 1.092 153 N CA 0.379 53.475 53.050 0.076 0.000 0.675 153 N CB -0.531 37.984 38.487 0.046 0.000 0.959 153 N HN 0.210 nan 8.380 nan 0.000 0.558 154 P HA 0.033 nan 4.420 nan 0.000 0.272 154 P C 0.859 178.184 177.300 0.042 0.000 1.223 154 P CA -0.125 63.012 63.100 0.062 0.000 0.784 154 P CB 0.997 32.737 31.700 0.067 0.000 0.923 155 K N 1.344 121.760 120.400 0.027 0.000 2.152 155 K HA -0.054 4.265 4.320 -0.000 0.000 0.206 155 K C 0.955 177.562 176.600 0.012 0.000 1.048 155 K CA 1.231 57.523 56.287 0.010 0.000 0.933 155 K CB -0.006 32.487 32.500 -0.011 0.000 0.721 155 K HN 0.516 nan 8.250 nan 0.000 0.447 156 M N -0.207 119.409 119.600 0.027 0.000 2.490 156 M HA 0.226 4.706 4.480 -0.000 0.000 0.286 156 M C -2.049 174.290 176.300 0.065 0.000 1.185 156 M CA -0.751 54.573 55.300 0.039 0.000 0.912 156 M CB 2.149 34.761 32.600 0.020 0.000 1.744 156 M HN -0.260 nan 8.290 nan 0.000 0.494 157 V N 4.325 124.288 119.914 0.083 0.000 2.531 157 V HA 0.681 4.801 4.120 -0.000 0.000 0.301 157 V C -0.864 175.315 176.094 0.142 0.000 1.034 157 V CA -0.713 61.651 62.300 0.106 0.000 0.865 157 V CB 2.002 33.887 31.823 0.103 0.000 0.995 157 V HN 0.699 nan 8.190 nan 0.000 0.424 158 K N 3.507 124.012 120.400 0.174 0.000 2.427 158 K HA 0.652 4.971 4.320 -0.000 0.000 0.252 158 K C -0.782 175.980 176.600 0.270 0.000 0.931 158 K CA -0.569 55.878 56.287 0.268 0.000 0.793 158 K CB 2.673 35.403 32.500 0.382 0.000 1.211 158 K HN 0.383 nan 8.250 nan 0.000 0.426 159 V N 0.718 120.806 119.914 0.290 0.000 3.336 159 V HA 0.750 4.870 4.120 -0.000 0.000 0.304 159 V C 0.113 176.408 176.094 0.335 0.000 1.073 159 V CA -0.722 61.731 62.300 0.255 0.000 1.074 159 V CB 1.417 33.341 31.823 0.167 0.000 1.161 159 V HN 0.903 nan 8.190 nan 0.000 0.460 160 A N 1.121 124.099 122.820 0.263 0.000 2.513 160 A HA 0.724 5.044 4.320 -0.000 0.000 0.296 160 A C -0.690 177.080 177.584 0.309 0.000 1.052 160 A CA -0.220 51.996 52.037 0.299 0.000 0.714 160 A CB 1.847 20.993 19.000 0.243 0.000 1.279 160 A HN 0.931 nan 8.150 nan 0.000 0.397 161 S N 1.914 117.818 115.700 0.341 0.000 2.626 161 S HA 0.418 4.888 4.470 -0.000 0.000 0.275 161 S C 0.211 174.919 174.600 0.179 0.000 1.175 161 S CA -0.415 57.949 58.200 0.273 0.000 0.982 161 S CB 1.077 64.373 63.200 0.159 0.000 1.093 161 S HN 1.598 nan 8.310 nan 0.000 0.472 162 L N 5.681 126.828 121.223 -0.126 0.000 2.027 162 L HA 0.409 4.749 4.340 -0.000 0.000 0.206 162 L C -0.134 176.721 176.870 -0.026 0.000 1.074 162 L CA 1.915 56.431 54.840 -0.540 0.000 0.745 162 L CB -0.181 40.993 42.059 -1.475 0.000 0.898 162 L HN 0.746 nan 8.230 nan 0.000 0.433 163 L N -0.144 121.066 121.223 -0.021 0.000 2.376 163 L HA 0.465 4.804 4.340 -0.000 0.000 0.275 163 L C -0.951 175.962 176.870 0.071 0.000 0.987 163 L CA -0.813 54.070 54.840 0.070 0.000 0.828 163 L CB 1.628 43.689 42.059 0.004 0.000 1.249 163 L HN -0.408 nan 8.230 nan 0.000 0.409 164 V N 2.798 122.769 119.914 0.094 0.000 2.383 164 V HA 0.217 4.337 4.120 -0.000 0.000 0.275 164 V C 0.304 176.443 176.094 0.075 0.000 1.036 164 V CA -0.491 61.854 62.300 0.075 0.000 0.889 164 V CB 1.548 33.408 31.823 0.061 0.000 0.985 164 V HN 0.661 nan 8.190 nan 0.000 0.459 165 K N 5.743 126.183 120.400 0.068 0.000 2.206 165 K HA 0.265 4.585 4.320 -0.000 0.000 0.268 165 K C 0.462 177.103 176.600 0.068 0.000 1.111 165 K CA -0.532 55.797 56.287 0.069 0.000 0.955 165 K CB 0.175 32.708 32.500 0.056 0.000 1.406 165 K HN 0.637 nan 8.250 nan 0.000 0.427 166 R N 2.779 123.319 120.500 0.066 0.000 2.502 166 R HA 0.007 4.346 4.340 -0.000 0.000 0.292 166 R C -0.790 175.544 176.300 0.057 0.000 0.998 166 R CA 0.861 56.994 56.100 0.056 0.000 1.056 166 R CB 0.589 30.918 30.300 0.048 0.000 0.939 166 R HN 0.622 nan 8.270 nan 0.000 0.411 167 T N 3.660 118.245 114.554 0.052 0.000 2.821 167 T HA 0.372 4.721 4.350 -0.000 0.000 0.306 167 T C -2.052 172.674 174.700 0.043 0.000 1.313 167 T CA -1.317 60.814 62.100 0.050 0.000 1.012 167 T CB 1.707 70.610 68.868 0.058 0.000 1.298 167 T HN 0.519 nan 8.240 nan 0.000 0.502 168 P HA 0.000 nan 4.420 nan 0.000 0.215 168 P C -0.058 177.262 177.300 0.033 0.000 1.157 168 P CA 0.727 63.845 63.100 0.031 0.000 0.859 168 P CB -0.002 31.714 31.700 0.026 0.000 0.786 169 R N 1.682 122.204 120.500 0.036 0.000 2.612 169 R HA 0.391 4.731 4.340 -0.000 0.000 0.273 169 R C -0.060 176.268 176.300 0.048 0.000 1.376 169 R CA -0.084 56.038 56.100 0.037 0.000 1.171 169 R CB -0.587 29.733 30.300 0.033 0.000 1.151 169 R HN 0.150 nan 8.270 nan 0.000 0.560 170 S N -0.461 115.269 115.700 0.049 0.000 2.546 170 S HA 0.135 4.605 4.470 -0.000 0.000 0.272 170 S C 0.694 175.332 174.600 0.064 0.000 1.140 170 S CA -1.041 57.196 58.200 0.062 0.000 0.920 170 S CB 1.843 65.082 63.200 0.065 0.000 1.083 170 S HN 0.103 nan 8.310 nan 0.000 0.476 171 V N 2.209 122.168 119.914 0.075 0.000 2.439 171 V HA -0.049 4.071 4.120 -0.000 0.000 0.253 171 V C 2.229 178.376 176.094 0.088 0.000 1.074 171 V CA 2.967 65.312 62.300 0.074 0.000 1.076 171 V CB -1.304 30.567 31.823 0.080 0.000 0.664 171 V HN 1.678 nan 8.190 nan 0.000 0.461 172 G N -3.058 105.806 108.800 0.107 0.000 2.259 172 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 172 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 172 G C 0.143 175.136 174.900 0.156 0.000 1.001 172 G CA 0.113 45.276 45.100 0.106 0.000 0.627 172 G HN 0.389 nan 8.290 nan 0.000 0.501 173 Y N 2.324 122.637 120.300 0.020 0.000 2.641 173 Y HA 0.444 4.994 4.550 -0.000 0.000 0.351 173 Y C 0.676 176.585 175.900 0.015 0.000 1.269 173 Y CA 0.012 58.123 58.100 0.018 0.000 1.485 173 Y CB 0.557 39.032 38.460 0.024 0.000 1.364 173 Y HN 0.116 nan 8.280 nan 0.000 0.651 174 K N 4.687 124.710 120.400 -0.628 0.000 2.668 174 K HA 0.312 4.631 4.320 -0.000 0.000 0.246 174 K C -2.740 173.507 176.600 -0.589 0.000 0.976 174 K CA -1.759 54.266 56.287 -0.436 0.000 0.902 174 K CB 1.473 33.799 32.500 -0.290 0.000 1.172 174 K HN 0.409 nan 8.250 nan 0.000 0.452 175 P HA -0.017 nan 4.420 nan 0.000 0.269 175 P C 0.045 177.209 177.300 -0.228 0.000 1.211 175 P CA 0.136 63.122 63.100 -0.190 0.000 0.781 175 P CB 0.644 32.338 31.700 -0.011 0.000 0.877 176 D N -0.097 120.192 120.400 -0.185 0.000 2.277 176 D HA 0.049 4.689 4.640 -0.000 0.000 0.208 176 D C -0.164 175.579 176.300 -0.928 0.000 0.962 176 D CA 1.257 54.982 54.000 -0.457 0.000 0.865 176 D CB -0.188 40.417 40.800 -0.325 0.000 0.939 176 D HN 0.291 nan 8.370 nan 0.000 0.510 177 F N 0.270 120.224 119.950 0.007 0.000 2.902 177 F HA 0.308 4.834 4.527 -0.001 0.000 0.368 177 F C -0.527 175.295 175.800 0.036 0.000 1.202 177 F CA -0.982 57.031 58.000 0.021 0.000 1.109 177 F CB 1.305 40.332 39.000 0.044 0.000 1.418 177 F HN -0.401 nan 8.300 nan 0.000 0.527 178 V N 1.921 121.884 119.914 0.081 0.000 2.612 178 V HA 0.612 4.732 4.120 -0.000 0.000 0.301 178 V C 0.741 176.843 176.094 0.013 0.000 1.046 178 V CA -0.090 62.244 62.300 0.057 0.000 0.946 178 V CB 1.566 33.387 31.823 -0.003 0.000 1.003 178 V HN 0.860 nan 8.190 nan 0.000 0.459 179 G N 2.312 111.103 108.800 -0.015 0.000 2.599 179 G HA2 0.215 4.175 3.960 -0.000 0.000 0.210 179 G HA3 0.215 4.175 3.960 -0.000 0.000 0.210 179 G C 0.097 174.708 174.900 -0.483 0.000 1.177 179 G CA 0.306 45.261 45.100 -0.243 0.000 0.835 179 G HN 0.442 nan 8.290 nan 0.000 0.575 180 F N -1.211 118.722 119.950 -0.029 0.000 2.712 180 F HA 0.680 5.206 4.527 -0.001 0.000 0.367 180 F C 0.096 175.879 175.800 -0.029 0.000 1.132 180 F CA -1.045 56.930 58.000 -0.042 0.000 1.066 180 F CB 2.031 40.996 39.000 -0.059 0.000 1.416 180 F HN -0.005 nan 8.300 nan 0.000 0.515 181 E N 1.957 122.278 120.200 0.202 0.000 3.191 181 E HA 0.261 4.611 4.350 -0.000 0.000 0.303 181 E C -1.365 175.289 176.600 0.090 0.000 1.197 181 E CA -0.110 56.353 56.400 0.105 0.000 0.901 181 E CB 0.647 30.379 29.700 0.054 0.000 1.446 181 E HN 0.597 nan 8.360 nan 0.000 0.385 182 I N -0.488 120.148 120.570 0.109 0.000 2.575 182 I HA 0.485 4.654 4.170 -0.000 0.000 0.285 182 I C -2.197 174.014 176.117 0.158 0.000 1.085 182 I CA -1.972 59.410 61.300 0.138 0.000 1.403 182 I CB 0.401 38.562 38.000 0.268 0.000 1.409 182 I HN 0.112 nan 8.210 nan 0.000 0.557 183 P HA -0.048 nan 4.420 nan 0.000 0.304 183 P C -0.861 176.515 177.300 0.127 0.000 1.332 183 P CA 0.352 63.544 63.100 0.153 0.000 0.807 183 P CB 0.231 32.047 31.700 0.193 0.000 1.545 184 D N -0.595 119.862 120.400 0.095 0.000 2.485 184 D HA 0.263 4.902 4.640 -0.000 0.000 0.256 184 D C -0.545 175.782 176.300 0.045 0.000 1.141 184 D CA -0.110 53.930 54.000 0.067 0.000 0.942 184 D CB -0.294 40.543 40.800 0.063 0.000 1.003 184 D HN 0.093 nan 8.370 nan 0.000 0.507 185 K N 0.795 121.193 120.400 -0.004 0.000 2.433 185 K HA 0.384 4.703 4.320 -0.000 0.000 0.252 185 K C -0.862 175.722 176.600 -0.027 0.000 1.015 185 K CA -1.038 55.217 56.287 -0.053 0.000 0.860 185 K CB 1.660 34.020 32.500 -0.232 0.000 1.359 185 K HN 0.020 nan 8.250 nan 0.000 0.452 186 F N 2.756 122.608 119.950 -0.164 0.000 2.406 186 F HA 0.112 4.639 4.527 -0.001 0.000 0.358 186 F C 0.090 175.777 175.800 -0.187 0.000 1.161 186 F CA -0.689 57.232 58.000 -0.133 0.000 1.185 186 F CB 0.304 39.227 39.000 -0.128 0.000 1.421 186 F HN 0.147 nan 8.300 nan 0.000 0.576 187 V N 4.016 123.757 119.914 -0.288 0.000 2.607 187 V HA 0.755 4.875 4.120 -0.000 0.000 0.289 187 V C -0.414 175.582 176.094 -0.164 0.000 1.053 187 V CA -0.736 61.399 62.300 -0.276 0.000 0.996 187 V CB 1.006 32.654 31.823 -0.291 0.000 0.995 187 V HN 0.402 nan 8.190 nan 0.000 0.476 188 V N 0.644 120.513 119.914 -0.075 0.000 2.760 188 V HA 1.079 5.199 4.120 -0.000 0.000 0.309 188 V C 0.120 176.243 176.094 0.048 0.000 1.077 188 V CA -0.126 62.203 62.300 0.048 0.000 0.910 188 V CB 0.829 32.792 31.823 0.233 0.000 1.008 188 V HN 2.276 nan 8.190 nan 0.000 0.424 189 G N 1.702 110.567 108.800 0.109 0.000 2.931 189 G HA2 0.406 4.366 3.960 -0.000 0.000 0.675 189 G HA3 0.406 4.366 3.960 -0.000 0.000 0.675 189 G C -0.900 174.102 174.900 0.169 0.000 1.339 189 G CA -0.020 45.153 45.100 0.122 0.000 0.866 189 G HN 2.498 nan 8.290 nan 0.000 0.616 190 Y N 0.333 120.615 120.300 -0.031 0.000 3.016 190 Y HA 0.083 4.633 4.550 -0.000 0.000 0.152 190 Y C 1.153 177.025 175.900 -0.047 0.000 1.832 190 Y CA 2.555 60.612 58.100 -0.072 0.000 0.998 190 Y CB -1.048 37.362 38.460 -0.083 0.000 1.507 190 Y HN 2.650 nan 8.280 nan 0.000 0.378 191 A N 1.326 124.025 122.820 -0.203 0.000 2.969 191 A HA -0.113 4.207 4.320 -0.000 0.000 0.252 191 A C -0.692 176.866 177.584 -0.043 0.000 1.377 191 A CA 1.104 53.022 52.037 -0.199 0.000 0.859 191 A CB -1.634 17.167 19.000 -0.332 0.000 1.077 191 A HN 0.880 nan 8.150 nan 0.000 0.671 192 L N 0.817 122.047 121.223 0.012 0.000 2.464 192 L HA 0.651 4.991 4.340 -0.000 0.000 0.266 192 L C -0.420 176.511 176.870 0.102 0.000 0.965 192 L CA 0.011 54.866 54.840 0.025 0.000 0.833 192 L CB 1.934 43.987 42.059 -0.010 0.000 1.296 192 L HN 0.649 nan 8.230 nan 0.000 0.405 193 D N 1.341 121.815 120.400 0.123 0.000 2.636 193 D HA 0.394 5.034 4.640 -0.000 0.000 0.275 193 D C -1.566 174.917 176.300 0.305 0.000 1.130 193 D CA -0.421 53.715 54.000 0.226 0.000 1.031 193 D CB 2.996 43.900 40.800 0.173 0.000 1.451 193 D HN 0.266 nan 8.370 nan 0.000 0.505 194 Y N 1.388 121.771 120.300 0.138 0.000 2.317 194 Y HA 0.137 4.687 4.550 -0.000 0.000 0.325 194 Y C -0.469 175.438 175.900 0.012 0.000 1.066 194 Y CA -1.016 57.174 58.100 0.152 0.000 1.203 194 Y CB 0.518 39.080 38.460 0.171 0.000 1.127 194 Y HN 0.530 nan 8.280 nan 0.000 0.451 195 N N 4.657 123.249 118.700 -0.180 0.000 2.676 195 N HA -0.253 4.487 4.740 -0.000 0.000 0.290 195 N C -0.522 174.782 175.510 -0.342 0.000 1.109 195 N CA 1.367 54.247 53.050 -0.283 0.000 0.779 195 N CB -0.495 37.745 38.487 -0.413 0.000 0.947 195 N HN 0.797 nan 8.380 nan 0.000 0.566 196 E N -1.690 118.376 120.200 -0.224 0.000 2.294 196 E HA -0.249 4.101 4.350 -0.000 0.000 0.228 196 E C -0.832 175.545 176.600 -0.371 0.000 1.253 196 E CA 1.157 57.399 56.400 -0.264 0.000 0.716 196 E CB -1.704 27.799 29.700 -0.328 0.000 1.184 196 E HN 0.848 nan 8.360 nan 0.000 0.374 197 Y N -1.171 119.027 120.300 -0.170 0.000 2.677 197 Y HA 0.434 4.984 4.550 -0.000 0.000 0.334 197 Y C 0.705 176.640 175.900 0.058 0.000 1.154 197 Y CA -1.767 56.194 58.100 -0.232 0.000 1.070 197 Y CB 1.163 39.144 38.460 -0.799 0.000 1.294 197 Y HN 0.011 nan 8.280 nan 0.000 0.475 198 F N 1.923 122.057 119.950 0.306 0.000 2.336 198 F HA -0.280 4.246 4.527 -0.000 0.000 0.260 198 F C 0.740 176.752 175.800 0.354 0.000 1.047 198 F CA 0.958 59.204 58.000 0.409 0.000 0.990 198 F CB -0.321 38.774 39.000 0.159 0.000 1.237 198 F HN 0.614 nan 8.300 nan 0.000 0.802 199 R N 0.224 121.027 120.500 0.505 0.000 2.725 199 R HA 0.056 4.396 4.340 -0.000 0.000 0.207 199 R C 0.465 176.855 176.300 0.150 0.000 0.924 199 R CA 0.349 56.606 56.100 0.262 0.000 1.098 199 R CB -0.137 30.298 30.300 0.225 0.000 1.602 199 R HN 0.220 nan 8.270 nan 0.000 0.615 200 D N 2.349 122.810 120.400 0.101 0.000 2.870 200 D HA 0.095 4.734 4.640 -0.000 0.000 0.241 200 D C -0.311 175.889 176.300 -0.168 0.000 1.234 200 D CA -0.184 53.796 54.000 -0.034 0.000 0.844 200 D CB 0.656 41.424 40.800 -0.053 0.000 1.051 200 D HN 0.200 nan 8.370 nan 0.000 0.469 201 L N 0.241 121.424 121.223 -0.067 0.000 2.377 201 L HA 0.322 4.662 4.340 -0.000 0.000 0.270 201 L C 0.516 177.352 176.870 -0.056 0.000 0.991 201 L CA -0.629 54.151 54.840 -0.099 0.000 0.851 201 L CB 1.058 43.136 42.059 0.031 0.000 1.218 201 L HN -0.165 nan 8.230 nan 0.000 0.420 202 N N 2.637 121.241 118.700 -0.161 0.000 2.289 202 N HA -0.095 4.644 4.740 -0.000 0.000 0.184 202 N C -0.370 175.172 175.510 0.054 0.000 1.016 202 N CA 0.924 53.889 53.050 -0.143 0.000 0.872 202 N CB -0.296 38.082 38.487 -0.181 0.000 0.973 202 N HN 0.702 nan 8.380 nan 0.000 0.433 203 H N 0.672 119.767 119.070 0.042 0.000 2.723 203 H HA 0.224 4.780 4.556 -0.000 0.000 0.294 203 H C 0.225 175.547 175.328 -0.010 0.000 1.079 203 H CA -0.823 55.234 56.048 0.014 0.000 1.411 203 H CB 1.246 31.017 29.762 0.015 0.000 1.439 203 H HN -0.152 nan 8.280 nan 0.000 0.474 204 V N 4.503 124.473 119.914 0.093 0.000 3.016 204 V HA -0.122 3.998 4.120 -0.000 0.000 0.344 204 V C 0.809 176.901 176.094 -0.003 0.000 1.457 204 V CA -0.132 62.189 62.300 0.034 0.000 1.568 204 V CB -2.390 29.427 31.823 -0.011 0.000 1.224 204 V HN 0.816 nan 8.190 nan 0.000 0.450 205 C N 0.061 119.354 119.300 -0.011 0.000 2.832 205 C HA 0.408 4.867 4.460 -0.000 0.000 0.299 205 C C 0.864 175.749 174.990 -0.176 0.000 1.440 205 C CA -0.818 58.157 59.018 -0.071 0.000 2.191 205 C CB -0.255 27.442 27.740 -0.072 0.000 2.243 205 C HN 0.345 nan 8.230 nan 0.000 0.720 206 V N 0.823 120.609 119.914 -0.213 0.000 2.732 206 V HA 0.424 4.544 4.120 -0.000 0.000 0.310 206 V C 0.064 176.057 176.094 -0.168 0.000 1.053 206 V CA -0.378 61.771 62.300 -0.251 0.000 0.957 206 V CB 1.524 33.163 31.823 -0.306 0.000 1.018 206 V HN 0.610 nan 8.190 nan 0.000 0.452 207 I N 2.668 123.177 120.570 -0.102 0.000 2.371 207 I HA 0.317 4.486 4.170 -0.000 0.000 0.290 207 I C 0.904 176.979 176.117 -0.069 0.000 1.028 207 I CA -0.035 61.236 61.300 -0.049 0.000 1.345 207 I CB 1.188 39.201 38.000 0.020 0.000 1.407 207 I HN 0.758 nan 8.210 nan 0.000 0.501 208 S N 3.623 119.285 115.700 -0.063 0.000 2.580 208 S HA 0.010 4.480 4.470 -0.000 0.000 0.266 208 S C 0.532 175.093 174.600 -0.065 0.000 1.354 208 S CA -0.514 57.650 58.200 -0.061 0.000 1.008 208 S CB 0.823 63.993 63.200 -0.050 0.000 0.898 208 S HN 0.769 nan 8.310 nan 0.000 0.555 209 E N 0.521 120.685 120.200 -0.059 0.000 2.330 209 E HA 0.070 4.420 4.350 -0.000 0.000 0.210 209 E C 0.809 177.373 176.600 -0.060 0.000 1.256 209 E CA 0.427 56.791 56.400 -0.061 0.000 1.346 209 E CB -0.631 29.040 29.700 -0.049 0.000 1.308 209 E HN 0.859 nan 8.360 nan 0.000 0.441 210 T N -5.831 108.682 114.554 -0.068 0.000 3.451 210 T HA 0.121 4.471 4.350 -0.000 0.000 0.201 210 T C 1.912 176.541 174.700 -0.117 0.000 0.965 210 T CA 0.401 62.454 62.100 -0.077 0.000 1.088 210 T CB -0.650 68.181 68.868 -0.061 0.000 1.251 210 T HN 0.040 nan 8.240 nan 0.000 0.325 211 G N 1.615 110.348 108.800 -0.111 0.000 2.537 211 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.220 211 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.220 211 G C 1.476 176.258 174.900 -0.197 0.000 1.111 211 G CA 1.405 46.391 45.100 -0.189 0.000 0.748 211 G HN 0.639 nan 8.290 nan 0.000 0.564 212 K N 0.901 121.226 120.400 -0.125 0.000 2.057 212 K HA 0.154 4.474 4.320 -0.000 0.000 0.206 212 K C 2.273 178.855 176.600 -0.031 0.000 1.050 212 K CA 1.412 57.619 56.287 -0.135 0.000 0.935 212 K CB -0.294 32.120 32.500 -0.143 0.000 0.715 212 K HN 0.151 nan 8.250 nan 0.000 0.439 213 A N -0.361 122.410 122.820 -0.082 0.000 2.345 213 A HA 0.145 4.465 4.320 -0.000 0.000 0.225 213 A C 1.401 178.908 177.584 -0.129 0.000 1.243 213 A CA 0.116 52.115 52.037 -0.063 0.000 0.875 213 A CB -0.118 18.844 19.000 -0.062 0.000 0.929 213 A HN 0.168 nan 8.150 nan 0.000 0.502 214 K N -0.587 119.636 120.400 -0.295 0.000 2.459 214 K HA 0.041 4.360 4.320 -0.000 0.000 0.193 214 K C -0.666 175.576 176.600 -0.597 0.000 1.030 214 K CA 0.873 56.830 56.287 -0.550 0.000 1.026 214 K CB -0.285 31.681 32.500 -0.890 0.000 0.809 214 K HN 0.461 nan 8.250 nan 0.000 0.504 215 Y N -0.377 119.959 120.300 0.060 0.000 2.909 215 Y HA 0.287 4.837 4.550 -0.000 0.000 0.239 215 Y C -0.603 175.239 175.900 -0.097 0.000 1.023 215 Y CA -1.431 56.658 58.100 -0.019 0.000 1.124 215 Y CB -0.439 37.981 38.460 -0.066 0.000 1.226 215 Y HN -0.195 nan 8.280 nan 0.000 0.652 216 K N 2.027 122.466 120.400 0.065 0.000 2.511 216 K HA 0.362 4.682 4.320 -0.000 0.000 0.280 216 K C 0.754 177.341 176.600 -0.022 0.000 1.008 216 K CA 0.428 56.731 56.287 0.025 0.000 1.050 216 K CB 0.564 33.069 32.500 0.009 0.000 0.889 216 K HN 0.432 nan 8.250 nan 0.000 0.484 217 A N 0.000 122.793 122.820 -0.045 0.000 2.254 217 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 217 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 217 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486