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 1f6t_1_B DATA FIRST_RESID 5 DATA SEQUENCE KVNKERTFLA VKPDGVARGL VGEIIARYEK KGFVLVGLKQ LVPTKDLAES DATA SEQUENCE HYAEHKERPF FGGLVSFITS GPVVAMVFEG KGVVASARLM IGVTNPLASA DATA SEQUENCE PGSIRGDFGV DVGRNIIHGS DSVESANREI ALWFKPEELL TEVKPNPNLY DATA SEQUENCE E 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.606 176.600 0.010 0.000 0.988 5 K CA 0.000 56.298 56.287 0.018 0.000 0.838 5 K CB 0.000 32.509 32.500 0.015 0.000 1.064 6 V N 1.427 121.343 119.914 0.004 0.000 3.160 6 V HA 0.414 4.535 4.120 0.001 0.000 0.310 6 V C -0.599 175.470 176.094 -0.042 0.000 1.181 6 V CA -0.248 62.038 62.300 -0.023 0.000 1.047 6 V CB 2.030 33.835 31.823 -0.029 0.000 1.068 6 V HN 0.696 nan 8.190 nan 0.000 0.441 7 N N 1.386 120.010 118.700 -0.126 0.000 2.521 7 N HA 0.070 4.810 4.740 0.001 0.000 0.188 7 N C 0.457 175.865 175.510 -0.171 0.000 1.146 7 N CA 0.091 52.981 53.050 -0.266 0.000 0.893 7 N CB 0.177 38.273 38.487 -0.652 0.000 0.975 7 N HN 0.397 nan 8.380 nan 0.000 0.451 8 K N 0.927 121.278 120.400 -0.082 0.000 2.373 8 K HA 0.078 4.398 4.320 0.001 0.000 0.202 8 K C 0.066 176.661 176.600 -0.007 0.000 1.025 8 K CA -0.036 56.227 56.287 -0.040 0.000 1.115 8 K CB 0.391 32.866 32.500 -0.043 0.000 0.858 8 K HN 0.320 nan 8.250 nan 0.000 0.525 9 E N 1.678 121.882 120.200 0.006 0.000 2.467 9 E HA -0.069 4.281 4.350 0.001 0.000 0.264 9 E C -0.597 176.006 176.600 0.004 0.000 1.020 9 E CA 0.596 57.001 56.400 0.009 0.000 0.945 9 E CB 0.577 30.290 29.700 0.022 0.000 0.942 9 E HN 0.024 nan 8.360 nan 0.000 0.449 10 R N 1.361 121.853 120.500 -0.012 0.000 2.795 10 R HA 0.457 4.798 4.340 0.001 0.000 0.275 10 R C -1.057 175.223 176.300 -0.034 0.000 0.981 10 R CA -0.713 55.371 56.100 -0.027 0.000 0.917 10 R CB 2.413 32.697 30.300 -0.026 0.000 1.202 10 R HN 0.508 nan 8.270 nan 0.000 0.469 11 T N 0.758 115.281 114.554 -0.052 0.000 2.900 11 T HA 0.492 4.842 4.350 0.001 0.000 0.303 11 T C -1.817 172.885 174.700 0.004 0.000 1.142 11 T CA -0.550 61.528 62.100 -0.037 0.000 1.007 11 T CB 0.975 69.768 68.868 -0.126 0.000 1.156 11 T HN 0.350 nan 8.240 nan 0.000 0.490 12 F N 4.581 124.484 119.950 -0.079 0.000 2.404 12 F HA 0.761 5.288 4.527 0.000 0.000 0.354 12 F C -1.421 174.318 175.800 -0.101 0.000 1.122 12 F CA -0.881 57.077 58.000 -0.070 0.000 1.080 12 F CB 0.505 39.503 39.000 -0.004 0.000 1.131 12 F HN 0.419 nan 8.300 nan 0.000 0.471 13 L N 5.649 126.301 121.223 -0.953 0.000 2.354 13 L HA 0.890 5.230 4.340 0.001 0.000 0.269 13 L C -0.853 175.392 176.870 -1.042 0.000 1.005 13 L CA -1.075 53.298 54.840 -0.779 0.000 0.819 13 L CB 2.048 43.805 42.059 -0.504 0.000 1.311 13 L HN 0.761 nan 8.230 nan 0.000 0.423 14 A N 2.034 124.475 122.820 -0.632 0.000 2.427 14 A HA 0.685 5.006 4.320 0.001 0.000 0.298 14 A C -1.097 176.373 177.584 -0.190 0.000 1.036 14 A CA -0.480 51.253 52.037 -0.507 0.000 0.701 14 A CB 1.723 20.350 19.000 -0.623 0.000 1.250 14 A HN 0.327 nan 8.150 nan 0.000 0.412 15 V N 4.109 123.947 119.914 -0.127 0.000 2.372 15 V HA 0.118 4.238 4.120 0.001 0.000 0.261 15 V C 0.622 176.705 176.094 -0.018 0.000 1.055 15 V CA -0.216 62.062 62.300 -0.037 0.000 0.930 15 V CB 0.079 31.888 31.823 -0.024 0.000 1.031 15 V HN 0.894 nan 8.190 nan 0.000 0.479 16 K N 5.725 126.146 120.400 0.035 0.000 2.285 16 K HA 0.087 4.407 4.320 0.001 0.000 0.255 16 K C -1.474 175.121 176.600 -0.009 0.000 1.000 16 K CA -1.024 55.291 56.287 0.047 0.000 0.887 16 K CB 0.108 32.717 32.500 0.181 0.000 0.997 16 K HN 0.262 nan 8.250 nan 0.000 0.510 17 P HA -0.255 nan 4.420 nan 0.000 0.217 17 P C 0.619 177.918 177.300 -0.001 0.000 1.151 17 P CA 1.593 64.565 63.100 -0.213 0.000 0.849 17 P CB 0.044 31.358 31.700 -0.644 0.000 0.787 18 D N -1.144 119.392 120.400 0.226 0.000 2.117 18 D HA -0.102 4.539 4.640 0.001 0.000 0.198 18 D C 2.248 178.622 176.300 0.123 0.000 0.982 18 D CA 1.729 55.899 54.000 0.284 0.000 0.828 18 D CB -1.562 39.469 40.800 0.386 0.000 0.967 18 D HN 0.148 nan 8.370 nan 0.000 0.464 19 G N 0.937 109.795 108.800 0.096 0.000 2.418 19 G HA2 -0.191 3.770 3.960 0.001 0.000 0.217 19 G HA3 -0.191 3.770 3.960 0.001 0.000 0.217 19 G C 1.933 176.830 174.900 -0.005 0.000 1.158 19 G CA 1.193 46.309 45.100 0.027 0.000 0.771 19 G HN 0.301 nan 8.290 nan 0.000 0.545 20 V N 1.393 121.309 119.914 0.002 0.000 2.358 20 V HA -0.062 4.058 4.120 0.001 0.000 0.246 20 V C 3.292 179.383 176.094 -0.004 0.000 1.047 20 V CA 1.871 64.165 62.300 -0.010 0.000 1.035 20 V CB -0.679 31.135 31.823 -0.014 0.000 0.658 20 V HN 0.463 nan 8.190 nan 0.000 0.452 21 A N 0.042 122.870 122.820 0.013 0.000 1.972 21 A HA -0.182 4.138 4.320 0.001 0.000 0.219 21 A C 2.267 179.859 177.584 0.013 0.000 1.169 21 A CA 1.449 53.499 52.037 0.021 0.000 0.635 21 A CB -0.419 18.610 19.000 0.048 0.000 0.810 21 A HN 0.535 nan 8.150 nan 0.000 0.446 22 R N -1.151 119.353 120.500 0.006 0.000 2.310 22 R HA 0.216 4.557 4.340 0.001 0.000 0.202 22 R C 0.907 177.182 176.300 -0.043 0.000 0.933 22 R CA 0.437 56.531 56.100 -0.011 0.000 1.054 22 R CB -0.108 30.184 30.300 -0.013 0.000 0.985 22 R HN 0.637 nan 8.270 nan 0.000 0.489 23 G N 1.487 110.261 108.800 -0.044 0.000 2.326 23 G HA2 -0.231 3.729 3.960 0.001 0.000 0.286 23 G HA3 -0.231 3.729 3.960 0.001 0.000 0.286 23 G C 0.207 175.046 174.900 -0.102 0.000 1.096 23 G CA -0.206 44.862 45.100 -0.054 0.000 1.003 23 G HN 0.314 nan 8.290 nan 0.000 0.503 24 L N -0.542 120.605 121.223 -0.128 0.000 2.808 24 L HA 0.171 4.511 4.340 0.001 0.000 0.246 24 L C 2.430 179.228 176.870 -0.120 0.000 1.153 24 L CA -0.224 54.489 54.840 -0.212 0.000 0.956 24 L CB 0.426 42.283 42.059 -0.337 0.000 1.270 24 L HN 0.229 nan 8.230 nan 0.000 0.528 25 V N 0.790 120.670 119.914 -0.058 0.000 2.255 25 V HA -0.239 3.881 4.120 0.001 0.000 0.247 25 V C 2.609 178.710 176.094 0.011 0.000 1.051 25 V CA 2.471 64.764 62.300 -0.013 0.000 1.018 25 V CB -1.061 30.760 31.823 -0.003 0.000 0.641 25 V HN 0.589 nan 8.190 nan 0.000 0.445 26 G N -0.356 108.445 108.800 0.001 0.000 2.418 26 G HA2 -0.329 3.632 3.960 0.001 0.000 0.217 26 G HA3 -0.329 3.632 3.960 0.001 0.000 0.217 26 G C 1.491 176.405 174.900 0.024 0.000 1.158 26 G CA 1.131 46.243 45.100 0.021 0.000 0.771 26 G HN 0.572 nan 8.290 nan 0.000 0.545 27 E N 0.732 120.922 120.200 -0.016 0.000 2.058 27 E HA -0.124 4.227 4.350 0.001 0.000 0.194 27 E C 2.367 178.983 176.600 0.026 0.000 0.997 27 E CA 1.126 57.521 56.400 -0.009 0.000 0.801 27 E CB -0.439 29.203 29.700 -0.097 0.000 0.746 27 E HN 0.508 nan 8.360 nan 0.000 0.450 28 I N 0.176 120.763 120.570 0.028 0.000 2.202 28 I HA -0.227 3.943 4.170 0.001 0.000 0.242 28 I C 2.358 178.603 176.117 0.214 0.000 1.091 28 I CA 1.041 62.408 61.300 0.113 0.000 1.368 28 I CB -0.232 37.843 38.000 0.124 0.000 1.058 28 I HN 0.181 nan 8.210 nan 0.000 0.410 29 I N 0.701 121.394 120.570 0.206 0.000 2.226 29 I HA -0.285 3.886 4.170 0.001 0.000 0.245 29 I C 2.792 179.046 176.117 0.228 0.000 1.100 29 I CA 1.247 62.729 61.300 0.304 0.000 1.374 29 I CB -0.533 37.614 38.000 0.246 0.000 1.057 29 I HN 0.190 nan 8.210 nan 0.000 0.413 30 A N 0.977 123.870 122.820 0.121 0.000 1.940 30 A HA -0.218 4.103 4.320 0.001 0.000 0.219 30 A C 2.409 179.996 177.584 0.005 0.000 1.176 30 A CA 1.505 53.582 52.037 0.066 0.000 0.631 30 A CB -0.566 18.459 19.000 0.040 0.000 0.814 30 A HN 0.330 nan 8.150 nan 0.000 0.446 31 R N -1.968 118.501 120.500 -0.052 0.000 2.081 31 R HA -0.149 4.191 4.340 0.001 0.000 0.235 31 R C 1.979 178.085 176.300 -0.323 0.000 1.131 31 R CA 1.809 57.786 56.100 -0.205 0.000 0.960 31 R CB -0.476 29.644 30.300 -0.301 0.000 0.856 31 R HN 0.677 nan 8.270 nan 0.000 0.436 32 Y N 0.988 121.192 120.300 -0.160 0.000 2.314 32 Y HA -0.105 4.445 4.550 0.000 0.000 0.293 32 Y C 2.185 177.975 175.900 -0.183 0.000 1.129 32 Y CA 1.070 58.966 58.100 -0.340 0.000 1.201 32 Y CB -0.074 37.722 38.460 -1.107 0.000 0.999 32 Y HN 0.128 nan 8.280 nan 0.000 0.541 33 E N 0.168 120.422 120.200 0.089 0.000 2.047 33 E HA -0.180 4.170 4.350 0.001 0.000 0.191 33 E C 1.997 178.609 176.600 0.020 0.000 0.987 33 E CA 0.993 57.476 56.400 0.139 0.000 0.799 33 E CB -0.145 29.650 29.700 0.158 0.000 0.752 33 E HN 0.380 nan 8.360 nan 0.000 0.449 34 K N 0.841 121.225 120.400 -0.027 0.000 2.211 34 K HA -0.182 4.139 4.320 0.001 0.000 0.204 34 K C 2.069 178.594 176.600 -0.125 0.000 1.047 34 K CA 1.005 57.252 56.287 -0.067 0.000 0.935 34 K CB -0.001 32.458 32.500 -0.069 0.000 0.728 34 K HN -0.150 nan 8.250 nan 0.000 0.452 35 K N -0.280 120.018 120.400 -0.170 0.000 2.288 35 K HA -0.074 4.247 4.320 0.001 0.000 0.201 35 K C 0.853 177.198 176.600 -0.426 0.000 1.048 35 K CA 1.373 57.491 56.287 -0.281 0.000 0.956 35 K CB 0.251 32.589 32.500 -0.271 0.000 0.746 35 K HN 0.252 nan 8.250 nan 0.000 0.461 36 G N -1.187 107.428 108.800 -0.308 0.000 2.168 36 G HA2 -0.170 3.790 3.960 0.001 0.000 0.197 36 G HA3 -0.170 3.790 3.960 0.001 0.000 0.197 36 G C -0.311 174.465 174.900 -0.207 0.000 0.997 36 G CA -0.201 44.721 45.100 -0.297 0.000 0.658 36 G HN 0.116 nan 8.290 nan 0.000 0.513 37 F N 0.617 120.624 119.950 0.093 0.000 2.385 37 F HA 0.639 5.167 4.527 0.001 0.000 0.336 37 F C 0.827 176.854 175.800 0.378 0.000 1.100 37 F CA -1.134 56.994 58.000 0.213 0.000 1.116 37 F CB 1.740 40.814 39.000 0.123 0.000 1.166 37 F HN -0.042 nan 8.300 nan 0.000 0.511 38 V N 4.495 124.748 119.914 0.564 0.000 2.439 38 V HA 0.222 4.342 4.120 0.001 0.000 0.282 38 V C -0.301 175.881 176.094 0.147 0.000 1.039 38 V CA -0.878 61.626 62.300 0.340 0.000 0.913 38 V CB 1.591 33.529 31.823 0.192 0.000 0.983 38 V HN 0.477 nan 8.190 nan 0.000 0.460 39 L N 6.339 127.490 121.223 -0.120 0.000 2.385 39 L HA 0.246 4.586 4.340 0.001 0.000 0.281 39 L C 0.846 177.524 176.870 -0.320 0.000 1.106 39 L CA 0.575 55.069 54.840 -0.577 0.000 0.856 39 L CB 1.211 42.994 42.059 -0.461 0.000 1.186 39 L HN 0.645 nan 8.230 nan 0.000 0.453 40 V N 1.753 121.455 119.914 -0.355 0.000 3.643 40 V HA 0.674 4.794 4.120 0.001 0.000 0.280 40 V C 0.630 176.529 176.094 -0.324 0.000 1.351 40 V CA 0.499 62.649 62.300 -0.250 0.000 1.073 40 V CB -0.226 31.486 31.823 -0.185 0.000 0.863 40 V HN 0.739 nan 8.190 nan 0.000 0.436 41 G N 0.199 108.723 108.800 -0.461 0.000 2.742 41 G HA2 0.681 4.642 3.960 0.001 0.000 0.296 41 G HA3 0.681 4.642 3.960 0.001 0.000 0.296 41 G C -2.071 172.618 174.900 -0.350 0.000 1.436 41 G CA -0.476 44.273 45.100 -0.584 0.000 0.928 41 G HN 0.701 nan 8.290 nan 0.000 0.520 42 L N 0.678 121.949 121.223 0.080 0.000 2.781 42 L HA 0.766 5.106 4.340 0.001 0.000 0.256 42 L C -1.347 175.677 176.870 0.256 0.000 0.930 42 L CA -0.553 54.396 54.840 0.182 0.000 0.967 42 L CB 1.819 43.872 42.059 -0.010 0.000 1.551 42 L HN 1.017 nan 8.230 nan 0.000 0.445 43 K N 3.096 123.620 120.400 0.205 0.000 2.639 43 K HA 0.427 4.748 4.320 0.001 0.000 0.279 43 K C -2.029 174.607 176.600 0.061 0.000 0.976 43 K CA -0.970 55.382 56.287 0.108 0.000 0.861 43 K CB 1.497 34.048 32.500 0.086 0.000 1.436 43 K HN 0.650 nan 8.250 nan 0.000 0.400 44 Q N 2.756 122.579 119.800 0.037 0.000 2.271 44 Q HA 0.665 5.006 4.340 0.001 0.000 0.258 44 Q C -1.180 174.832 176.000 0.020 0.000 0.936 44 Q CA -0.867 54.952 55.803 0.027 0.000 0.909 44 Q CB 1.138 29.886 28.738 0.016 0.000 1.253 44 Q HN 0.655 nan 8.270 nan 0.000 0.440 45 L N -0.064 121.177 121.223 0.030 0.000 2.568 45 L HA 0.740 5.080 4.340 0.001 0.000 0.257 45 L C -1.449 175.428 176.870 0.012 0.000 1.024 45 L CA -1.263 53.584 54.840 0.012 0.000 0.854 45 L CB 1.759 43.821 42.059 0.005 0.000 1.460 45 L HN 0.287 nan 8.230 nan 0.000 0.409 46 V N 1.288 121.190 119.914 -0.019 0.000 2.311 46 V HA 0.428 4.548 4.120 0.001 0.000 0.275 46 V C -2.028 174.031 176.094 -0.059 0.000 1.022 46 V CA -1.314 60.966 62.300 -0.034 0.000 0.830 46 V CB 0.649 32.447 31.823 -0.041 0.000 1.012 46 V HN 0.680 nan 8.190 nan 0.000 0.452 47 P HA 0.101 nan 4.420 nan 0.000 0.267 47 P C 0.207 177.417 177.300 -0.149 0.000 1.200 47 P CA 0.276 63.283 63.100 -0.156 0.000 0.772 47 P CB 0.419 32.035 31.700 -0.140 0.000 0.855 48 T N 0.622 115.060 114.554 -0.195 0.000 2.849 48 T HA 0.112 4.463 4.350 0.001 0.000 0.284 48 T C 1.299 175.920 174.700 -0.131 0.000 1.004 48 T CA -0.560 61.454 62.100 -0.144 0.000 1.021 48 T CB 0.375 69.154 68.868 -0.150 0.000 1.013 48 T HN 0.405 nan 8.240 nan 0.000 0.527 49 K N 1.219 121.567 120.400 -0.087 0.000 2.147 49 K HA -0.118 4.202 4.320 0.001 0.000 0.205 49 K C 1.211 177.776 176.600 -0.059 0.000 1.049 49 K CA 1.696 57.946 56.287 -0.062 0.000 0.936 49 K CB -0.048 32.430 32.500 -0.037 0.000 0.722 49 K HN 0.564 nan 8.250 nan 0.000 0.446 50 D N 0.739 121.093 120.400 -0.076 0.000 2.183 50 D HA -0.127 4.514 4.640 0.001 0.000 0.203 50 D C 1.813 178.045 176.300 -0.113 0.000 0.969 50 D CA 0.593 54.551 54.000 -0.070 0.000 0.842 50 D CB -0.012 40.742 40.800 -0.075 0.000 0.957 50 D HN 0.174 nan 8.370 nan 0.000 0.484 51 L N 1.115 122.213 121.223 -0.208 0.000 2.027 51 L HA 0.000 4.341 4.340 0.001 0.000 0.206 51 L C 2.126 178.838 176.870 -0.263 0.000 1.074 51 L CA 1.724 56.345 54.840 -0.364 0.000 0.745 51 L CB -0.941 40.745 42.059 -0.622 0.000 0.898 51 L HN -0.052 nan 8.230 nan 0.000 0.433 52 A N -0.502 122.217 122.820 -0.169 0.000 1.865 52 A HA -0.249 4.071 4.320 0.001 0.000 0.217 52 A C 2.155 179.819 177.584 0.133 0.000 1.191 52 A CA 2.033 54.075 52.037 0.008 0.000 0.623 52 A CB -0.750 18.255 19.000 0.008 0.000 0.826 52 A HN 0.637 nan 8.150 nan 0.000 0.444 53 E N -0.674 119.575 120.200 0.081 0.000 2.106 53 E HA -0.137 4.214 4.350 0.001 0.000 0.192 53 E C 2.279 179.035 176.600 0.261 0.000 0.984 53 E CA 1.188 57.721 56.400 0.221 0.000 0.806 53 E CB -0.210 29.619 29.700 0.215 0.000 0.750 53 E HN 0.604 nan 8.360 nan 0.000 0.458 54 S N 0.197 115.965 115.700 0.113 0.000 2.383 54 S HA -0.205 4.266 4.470 0.001 0.000 0.227 54 S C 2.003 176.648 174.600 0.074 0.000 1.026 54 S CA 1.414 59.653 58.200 0.065 0.000 0.981 54 S CB -0.191 62.996 63.200 -0.022 0.000 0.818 54 S HN 0.393 nan 8.310 nan 0.000 0.472 55 H N -0.755 118.301 119.070 -0.023 0.000 2.357 55 H HA 0.003 4.559 4.556 0.001 0.000 0.301 55 H C 0.743 176.038 175.328 -0.056 0.000 1.082 55 H CA 2.001 58.013 56.048 -0.060 0.000 1.342 55 H CB -0.223 29.496 29.762 -0.071 0.000 1.389 55 H HN 0.500 nan 8.280 nan 0.000 0.511 56 Y N 0.105 120.513 120.300 0.180 0.000 2.583 56 Y HA 0.383 4.933 4.550 0.001 0.000 0.294 56 Y C 2.001 178.070 175.900 0.283 0.000 1.170 56 Y CA 0.131 58.370 58.100 0.231 0.000 1.265 56 Y CB -0.434 38.258 38.460 0.387 0.000 1.119 56 Y HN 0.404 nan 8.280 nan 0.000 0.522 57 A N 0.913 123.891 122.820 0.264 0.000 1.909 57 A HA -0.368 3.952 4.320 0.001 0.000 0.221 57 A C 2.243 179.839 177.584 0.020 0.000 1.223 57 A CA 2.485 54.604 52.037 0.136 0.000 0.658 57 A CB -0.688 18.336 19.000 0.040 0.000 0.831 57 A HN 0.677 nan 8.150 nan 0.000 0.462 58 E N -1.435 118.734 120.200 -0.051 0.000 2.273 58 E HA -0.252 4.098 4.350 0.001 0.000 0.198 58 E C 0.801 177.306 176.600 -0.158 0.000 1.002 58 E CA 1.508 57.816 56.400 -0.153 0.000 0.828 58 E CB -0.475 29.077 29.700 -0.247 0.000 0.747 58 E HN 0.792 nan 8.360 nan 0.000 0.491 59 H N 0.223 119.366 119.070 0.123 0.000 2.505 59 H HA 0.205 4.761 4.556 0.001 0.000 0.286 59 H C 1.261 176.365 175.328 -0.373 0.000 1.072 59 H CA 0.124 56.184 56.048 0.020 0.000 1.141 59 H CB 0.411 30.299 29.762 0.210 0.000 1.550 59 H HN 0.230 nan 8.280 nan 0.000 0.547 60 K N 1.903 121.981 120.400 -0.536 0.000 2.173 60 K HA -0.211 4.110 4.320 0.001 0.000 0.207 60 K C 1.599 177.549 176.600 -1.083 0.000 1.046 60 K CA 2.095 57.584 56.287 -1.329 0.000 0.929 60 K CB 0.358 32.505 32.500 -0.588 0.000 0.720 60 K HN 0.580 nan 8.250 nan 0.000 0.453 61 E N -0.292 119.591 120.200 -0.528 0.000 2.251 61 E HA 0.014 4.364 4.350 0.001 0.000 0.194 61 E C 0.018 176.465 176.600 -0.254 0.000 0.964 61 E CA -0.438 55.769 56.400 -0.321 0.000 0.868 61 E CB -0.064 29.526 29.700 -0.184 0.000 0.828 61 E HN 0.075 nan 8.360 nan 0.000 0.481 62 R N 2.577 122.915 120.500 -0.269 0.000 2.583 62 R HA 0.001 4.342 4.340 0.001 0.000 0.274 62 R C -1.437 174.665 176.300 -0.332 0.000 0.998 62 R CA -0.443 55.485 56.100 -0.285 0.000 1.081 62 R CB 0.018 30.064 30.300 -0.424 0.000 0.940 62 R HN 0.217 nan 8.270 nan 0.000 0.413 63 P HA -0.208 nan 4.420 nan 0.000 0.216 63 P C 0.970 178.262 177.300 -0.014 0.000 1.150 63 P CA 1.697 64.768 63.100 -0.048 0.000 0.843 63 P CB -0.145 31.574 31.700 0.031 0.000 0.787 64 F N -2.874 117.109 119.950 0.055 0.000 2.802 64 F HA 0.169 4.696 4.527 0.000 0.000 0.300 64 F C 1.945 177.775 175.800 0.050 0.000 1.168 64 F CA -0.683 57.329 58.000 0.021 0.000 1.433 64 F CB -1.636 37.341 39.000 -0.038 0.000 1.115 64 F HN -0.258 nan 8.300 nan 0.000 0.582 65 F N 2.348 121.970 119.950 -0.546 0.000 2.043 65 F HA -0.013 4.514 4.527 0.001 0.000 0.297 65 F C 2.504 178.263 175.800 -0.068 0.000 1.121 65 F CA 1.976 59.776 58.000 -0.334 0.000 1.199 65 F CB -0.938 37.872 39.000 -0.316 0.000 0.968 65 F HN 0.097 nan 8.300 nan 0.000 0.478 66 G N -0.611 108.225 108.800 0.059 0.000 2.491 66 G HA2 -0.279 3.681 3.960 0.001 0.000 0.218 66 G HA3 -0.279 3.681 3.960 0.001 0.000 0.218 66 G C 1.925 176.801 174.900 -0.040 0.000 1.180 66 G CA 0.876 45.973 45.100 -0.004 0.000 0.774 66 G HN 0.676 nan 8.290 nan 0.000 0.562 67 G N 0.589 109.400 108.800 0.019 0.000 2.422 67 G HA2 -0.121 3.839 3.960 0.001 0.000 0.218 67 G HA3 -0.121 3.839 3.960 0.001 0.000 0.218 67 G C 1.751 176.685 174.900 0.057 0.000 1.146 67 G CA 1.095 46.222 45.100 0.044 0.000 0.769 67 G HN 0.435 nan 8.290 nan 0.000 0.547 68 L N 0.839 122.078 121.223 0.028 0.000 1.989 68 L HA -0.041 4.299 4.340 0.001 0.000 0.211 68 L C 2.916 179.782 176.870 -0.007 0.000 1.071 68 L CA 1.631 56.481 54.840 0.017 0.000 0.749 68 L CB -0.745 41.274 42.059 -0.068 0.000 0.890 68 L HN 0.074 nan 8.230 nan 0.000 0.431 69 V N -0.634 119.169 119.914 -0.185 0.000 2.332 69 V HA -0.299 3.822 4.120 0.001 0.000 0.248 69 V C 2.614 178.689 176.094 -0.032 0.000 1.055 69 V CA 1.926 64.139 62.300 -0.146 0.000 1.038 69 V CB -0.682 30.945 31.823 -0.327 0.000 0.651 69 V HN 0.552 nan 8.190 nan 0.000 0.450 70 S N -0.513 115.184 115.700 -0.004 0.000 2.368 70 S HA -0.178 4.292 4.470 0.001 0.000 0.225 70 S C 1.769 176.428 174.600 0.098 0.000 1.030 70 S CA 1.814 60.038 58.200 0.041 0.000 0.999 70 S CB -0.417 62.816 63.200 0.056 0.000 0.844 70 S HN 0.601 nan 8.310 nan 0.000 0.459 71 F N 2.700 122.649 119.950 -0.002 0.000 2.084 71 F HA -0.029 4.498 4.527 0.001 0.000 0.296 71 F C 1.839 177.664 175.800 0.042 0.000 1.111 71 F CA 0.877 58.888 58.000 0.019 0.000 1.224 71 F CB -0.471 38.541 39.000 0.021 0.000 0.991 71 F HN 0.059 nan 8.300 nan 0.000 0.471 72 I N 0.708 121.244 120.570 -0.057 0.000 2.399 72 I HA -0.258 3.912 4.170 0.001 0.000 0.254 72 I C 2.144 178.188 176.117 -0.122 0.000 1.146 72 I CA 2.033 63.278 61.300 -0.092 0.000 1.412 72 I CB -2.255 35.831 38.000 0.143 0.000 1.076 72 I HN 0.377 nan 8.210 nan 0.000 0.432 73 T N -3.168 111.329 114.554 -0.094 0.000 3.105 73 T HA 0.085 4.436 4.350 0.001 0.000 0.253 73 T C 1.385 176.030 174.700 -0.092 0.000 1.047 73 T CA 0.426 62.476 62.100 -0.083 0.000 0.944 73 T CB -0.324 68.510 68.868 -0.057 0.000 1.016 73 T HN 0.343 nan 8.240 nan 0.000 0.544 74 S N 0.133 115.750 115.700 -0.138 0.000 2.650 74 S HA 0.563 5.033 4.470 0.001 0.000 0.219 74 S C 0.966 175.501 174.600 -0.108 0.000 0.960 74 S CA -0.084 58.061 58.200 -0.092 0.000 0.925 74 S CB -0.276 62.907 63.200 -0.028 0.000 0.775 74 S HN 0.979 nan 8.310 nan 0.000 0.525 75 G N 1.129 109.848 108.800 -0.136 0.000 2.322 75 G HA2 0.429 4.389 3.960 0.001 0.000 0.295 75 G HA3 0.429 4.389 3.960 0.001 0.000 0.295 75 G C -3.554 171.292 174.900 -0.090 0.000 1.369 75 G CA -0.979 44.061 45.100 -0.099 0.000 0.821 75 G HN 0.048 nan 8.290 nan 0.000 0.536 76 P HA 0.410 nan 4.420 nan 0.000 0.269 76 P C -0.485 176.794 177.300 -0.035 0.000 1.209 76 P CA 0.006 63.085 63.100 -0.034 0.000 0.776 76 P CB 1.589 33.277 31.700 -0.020 0.000 0.876 77 V N 3.258 123.172 119.914 0.000 0.000 2.823 77 V HA 0.278 4.398 4.120 0.001 0.000 0.312 77 V C 0.102 176.206 176.094 0.017 0.000 1.072 77 V CA -0.834 61.474 62.300 0.012 0.000 0.937 77 V CB 2.566 34.442 31.823 0.087 0.000 1.013 77 V HN 0.244 nan 8.190 nan 0.000 0.430 78 V N 3.666 123.569 119.914 -0.018 0.000 2.334 78 V HA 0.727 4.847 4.120 0.001 0.000 0.281 78 V C 0.404 176.452 176.094 -0.077 0.000 1.016 78 V CA -0.368 61.922 62.300 -0.017 0.000 0.832 78 V CB 1.326 33.142 31.823 -0.012 0.000 0.999 78 V HN 1.003 nan 8.190 nan 0.000 0.439 79 A N 7.479 130.279 122.820 -0.034 0.000 2.303 79 A HA 1.040 5.360 4.320 0.001 0.000 0.317 79 A C -0.312 177.343 177.584 0.118 0.000 1.149 79 A CA -0.519 51.463 52.037 -0.092 0.000 0.822 79 A CB 1.229 20.267 19.000 0.065 0.000 1.131 79 A HN 1.026 nan 8.150 nan 0.000 0.493 80 M N 0.649 120.226 119.600 -0.039 0.000 2.833 80 M HA 0.717 5.197 4.480 0.001 0.000 0.270 80 M C -1.956 174.167 176.300 -0.295 0.000 1.209 80 M CA -0.806 54.427 55.300 -0.112 0.000 0.826 80 M CB 1.596 34.054 32.600 -0.238 0.000 1.657 80 M HN 0.906 nan 8.290 nan 0.000 0.492 81 V N 1.637 121.264 119.914 -0.479 0.000 2.686 81 V HA 0.752 4.872 4.120 0.001 0.000 0.306 81 V C -2.220 173.593 176.094 -0.468 0.000 1.065 81 V CA -0.290 61.787 62.300 -0.371 0.000 0.894 81 V CB 2.202 33.793 31.823 -0.387 0.000 1.004 81 V HN 0.783 nan 8.190 nan 0.000 0.424 82 F N 4.322 124.133 119.950 -0.233 0.000 2.508 82 F HA 0.649 5.177 4.527 0.001 0.000 0.325 82 F C 0.199 175.910 175.800 -0.147 0.000 1.090 82 F CA -0.333 57.562 58.000 -0.176 0.000 0.945 82 F CB 2.022 40.868 39.000 -0.257 0.000 1.156 82 F HN 0.596 nan 8.300 nan 0.000 0.463 83 E N 1.706 122.017 120.200 0.185 0.000 2.238 83 E HA 0.742 5.092 4.350 0.001 0.000 0.267 83 E C -0.658 176.150 176.600 0.347 0.000 0.887 83 E CA -0.676 55.812 56.400 0.147 0.000 0.769 83 E CB 2.041 31.788 29.700 0.077 0.000 1.187 83 E HN 0.857 nan 8.360 nan 0.000 0.416 84 G N 2.689 111.682 108.800 0.322 0.000 2.316 84 G HA2 0.049 4.009 3.960 0.001 0.000 0.296 84 G HA3 0.049 4.009 3.960 0.001 0.000 0.296 84 G C -1.472 173.686 174.900 0.430 0.000 1.399 84 G CA -1.026 44.421 45.100 0.578 0.000 0.833 84 G HN 0.516 nan 8.290 nan 0.000 0.565 85 K N 0.167 120.855 120.400 0.480 0.000 2.472 85 K HA 0.402 4.723 4.320 0.001 0.000 0.280 85 K C 1.332 178.128 176.600 0.326 0.000 1.028 85 K CA 1.129 57.612 56.287 0.326 0.000 1.045 85 K CB -0.027 32.709 32.500 0.394 0.000 0.902 85 K HN 2.072 nan 8.250 nan 0.000 0.478 86 G N 3.148 112.056 108.800 0.179 0.000 2.379 86 G HA2 -0.281 3.679 3.960 0.001 0.000 0.297 86 G HA3 -0.281 3.679 3.960 0.001 0.000 0.297 86 G C 0.594 175.559 174.900 0.108 0.000 1.004 86 G CA 0.490 45.669 45.100 0.132 0.000 0.921 86 G HN 0.596 nan 8.290 nan 0.000 0.511 87 V N -0.596 119.316 119.914 -0.004 0.000 2.407 87 V HA -0.190 3.931 4.120 0.001 0.000 0.248 87 V C 2.737 178.653 176.094 -0.298 0.000 1.055 87 V CA 2.705 64.737 62.300 -0.447 0.000 1.049 87 V CB -0.145 31.250 31.823 -0.713 0.000 0.662 87 V HN 0.429 nan 8.190 nan 0.000 0.455 88 V N 0.853 120.683 119.914 -0.140 0.000 2.233 88 V HA -0.268 3.852 4.120 0.001 0.000 0.247 88 V C 2.859 178.921 176.094 -0.053 0.000 1.050 88 V CA 2.490 64.736 62.300 -0.091 0.000 1.010 88 V CB -1.497 30.303 31.823 -0.038 0.000 0.637 88 V HN 0.652 nan 8.190 nan 0.000 0.444 89 A N -0.897 121.916 122.820 -0.011 0.000 1.930 89 A HA -0.198 4.123 4.320 0.001 0.000 0.217 89 A C 2.545 180.150 177.584 0.035 0.000 1.175 89 A CA 2.052 54.099 52.037 0.016 0.000 0.627 89 A CB -0.731 18.289 19.000 0.033 0.000 0.815 89 A HN 0.482 nan 8.150 nan 0.000 0.443 90 S N -0.196 115.540 115.700 0.061 0.000 2.356 90 S HA -0.067 4.404 4.470 0.001 0.000 0.223 90 S C 2.205 176.876 174.600 0.118 0.000 1.032 90 S CA 1.625 59.905 58.200 0.133 0.000 1.005 90 S CB -0.495 62.902 63.200 0.328 0.000 0.867 90 S HN 0.826 nan 8.310 nan 0.000 0.449 91 A N 1.797 124.642 122.820 0.042 0.000 1.940 91 A HA -0.075 4.246 4.320 0.001 0.000 0.219 91 A C 2.302 179.945 177.584 0.098 0.000 1.176 91 A CA 1.244 53.358 52.037 0.129 0.000 0.631 91 A CB -0.573 18.367 19.000 -0.099 0.000 0.814 91 A HN 0.543 nan 8.150 nan 0.000 0.446 92 R N -1.337 119.179 120.500 0.028 0.000 2.075 92 R HA -0.078 4.262 4.340 0.001 0.000 0.232 92 R C 2.107 178.430 176.300 0.038 0.000 1.126 92 R CA 1.360 57.473 56.100 0.022 0.000 0.963 92 R CB -0.675 29.630 30.300 0.007 0.000 0.858 92 R HN 0.506 nan 8.270 nan 0.000 0.435 93 L N 1.059 122.306 121.223 0.040 0.000 2.042 93 L HA -0.159 4.181 4.340 0.001 0.000 0.210 93 L C 2.160 179.045 176.870 0.024 0.000 1.076 93 L CA 1.741 56.600 54.840 0.032 0.000 0.749 93 L CB -0.305 41.776 42.059 0.037 0.000 0.893 93 L HN 0.137 nan 8.230 nan 0.000 0.432 94 M N -1.583 118.037 119.600 0.033 0.000 2.296 94 M HA -0.162 4.318 4.480 0.001 0.000 0.265 94 M C 2.118 178.425 176.300 0.013 0.000 1.064 94 M CA 1.558 56.850 55.300 -0.012 0.000 1.109 94 M CB -0.254 32.291 32.600 -0.092 0.000 1.396 94 M HN 0.247 nan 8.290 nan 0.000 0.430 95 I N -0.566 120.042 120.570 0.063 0.000 2.333 95 I HA -0.020 4.150 4.170 0.001 0.000 0.246 95 I C 1.505 177.651 176.117 0.049 0.000 1.106 95 I CA 1.060 62.406 61.300 0.075 0.000 1.411 95 I CB -0.274 37.774 38.000 0.080 0.000 1.082 95 I HN 0.499 nan 8.210 nan 0.000 0.420 96 G N 0.131 108.950 108.800 0.033 0.000 2.348 96 G HA2 -0.077 3.883 3.960 0.001 0.000 0.199 96 G HA3 -0.077 3.883 3.960 0.001 0.000 0.199 96 G C -0.519 174.395 174.900 0.023 0.000 1.235 96 G CA -0.250 44.862 45.100 0.021 0.000 1.264 96 G HN 0.364 nan 8.290 nan 0.000 0.543 97 V N -3.329 116.597 119.914 0.020 0.000 3.145 97 V HA 0.855 4.976 4.120 0.001 0.000 0.311 97 V C 1.516 177.622 176.094 0.020 0.000 1.238 97 V CA 0.794 63.106 62.300 0.020 0.000 1.066 97 V CB 0.734 32.564 31.823 0.011 0.000 1.144 97 V HN 1.148 nan 8.190 nan 0.000 0.465 98 T N 0.713 115.274 114.554 0.012 0.000 2.684 98 T HA -0.154 4.196 4.350 0.001 0.000 0.267 98 T C 0.880 175.569 174.700 -0.019 0.000 1.036 98 T CA 2.369 64.466 62.100 -0.005 0.000 1.148 98 T CB -0.514 68.332 68.868 -0.036 0.000 0.863 98 T HN 0.818 nan 8.240 nan 0.000 0.436 99 N N 1.294 119.981 118.700 -0.021 0.000 2.419 99 N HA 0.111 4.851 4.740 0.001 0.000 0.264 99 N C -2.240 173.265 175.510 -0.009 0.000 1.031 99 N CA -1.917 51.119 53.050 -0.024 0.000 0.951 99 N CB 1.768 40.238 38.487 -0.029 0.000 1.101 99 N HN -0.092 nan 8.380 nan 0.000 0.488 100 P HA -0.160 nan 4.420 nan 0.000 0.216 100 P C 1.096 178.393 177.300 -0.005 0.000 1.150 100 P CA 1.064 64.168 63.100 0.007 0.000 0.837 100 P CB 0.257 31.968 31.700 0.019 0.000 0.786 101 L N -1.409 119.807 121.223 -0.011 0.000 2.131 101 L HA -0.134 4.206 4.340 0.001 0.000 0.210 101 L C 2.221 179.081 176.870 -0.016 0.000 1.092 101 L CA 1.473 56.304 54.840 -0.015 0.000 0.759 101 L CB -0.949 41.100 42.059 -0.016 0.000 0.903 101 L HN -0.028 nan 8.230 nan 0.000 0.435 102 A N -1.252 121.559 122.820 -0.014 0.000 2.218 102 A HA 0.085 4.406 4.320 0.001 0.000 0.209 102 A C 1.185 178.761 177.584 -0.012 0.000 1.168 102 A CA 0.024 52.053 52.037 -0.013 0.000 0.804 102 A CB -0.094 18.900 19.000 -0.011 0.000 0.834 102 A HN 0.264 nan 8.150 nan 0.000 0.482 103 S N 0.916 116.608 115.700 -0.013 0.000 2.548 103 S HA 0.507 4.978 4.470 0.001 0.000 0.277 103 S C 0.556 175.139 174.600 -0.027 0.000 1.315 103 S CA -0.125 58.067 58.200 -0.014 0.000 1.050 103 S CB 1.036 64.233 63.200 -0.006 0.000 0.918 103 S HN 0.651 nan 8.310 nan 0.000 0.497 104 A N 4.936 127.740 122.820 -0.028 0.000 2.483 104 A HA 0.411 4.731 4.320 0.001 0.000 0.238 104 A C -2.453 175.096 177.584 -0.058 0.000 1.070 104 A CA -1.167 50.848 52.037 -0.038 0.000 0.770 104 A CB -0.520 18.461 19.000 -0.031 0.000 1.008 104 A HN 0.476 nan 8.150 nan 0.000 0.497 105 P HA 0.353 nan 4.420 nan 0.000 0.271 105 P C 1.013 178.260 177.300 -0.089 0.000 1.220 105 P CA 1.524 64.569 63.100 -0.091 0.000 0.768 105 P CB 0.974 32.628 31.700 -0.078 0.000 0.848 106 G N 1.801 110.532 108.800 -0.116 0.000 2.339 106 G HA2 -0.208 3.752 3.960 0.001 0.000 0.209 106 G HA3 -0.208 3.752 3.960 0.001 0.000 0.209 106 G C 0.392 175.237 174.900 -0.092 0.000 1.015 106 G CA 0.183 45.224 45.100 -0.099 0.000 0.635 106 G HN 0.764 nan 8.290 nan 0.000 0.499 107 S N 0.442 116.096 115.700 -0.077 0.000 2.614 107 S HA 0.687 5.157 4.470 0.001 0.000 0.265 107 S C 1.557 176.136 174.600 -0.034 0.000 1.303 107 S CA -0.022 58.150 58.200 -0.047 0.000 1.000 107 S CB 1.574 64.760 63.200 -0.024 0.000 0.935 107 S HN 0.390 nan 8.310 nan 0.000 0.551 108 I N 0.974 121.565 120.570 0.035 0.000 2.163 108 I HA -0.126 4.044 4.170 0.001 0.000 0.240 108 I C 2.925 179.148 176.117 0.178 0.000 1.081 108 I CA 1.229 62.626 61.300 0.161 0.000 1.353 108 I CB -0.291 37.825 38.000 0.193 0.000 1.054 108 I HN 0.683 nan 8.210 nan 0.000 0.407 109 R N 0.506 121.072 120.500 0.110 0.000 2.148 109 R HA -0.082 4.258 4.340 0.001 0.000 0.227 109 R C 2.339 178.659 176.300 0.034 0.000 1.103 109 R CA 1.239 57.396 56.100 0.094 0.000 0.983 109 R CB -0.559 29.782 30.300 0.067 0.000 0.874 109 R HN 0.462 nan 8.270 nan 0.000 0.451 110 G N 0.785 109.574 108.800 -0.017 0.000 2.403 110 G HA2 -0.208 3.752 3.960 0.001 0.000 0.216 110 G HA3 -0.208 3.752 3.960 0.001 0.000 0.216 110 G C 0.838 175.653 174.900 -0.143 0.000 1.154 110 G CA 0.620 45.682 45.100 -0.064 0.000 0.784 110 G HN 0.183 nan 8.290 nan 0.000 0.538 111 D N -0.292 119.948 120.400 -0.266 0.000 2.234 111 D HA 0.065 4.705 4.640 0.001 0.000 0.205 111 D C 1.311 177.179 176.300 -0.721 0.000 0.962 111 D CA 0.589 54.230 54.000 -0.599 0.000 0.855 111 D CB 0.040 40.255 40.800 -0.974 0.000 0.951 111 D HN 0.428 nan 8.370 nan 0.000 0.500 112 F N -0.621 119.330 119.950 0.002 0.000 2.831 112 F HA 0.346 4.873 4.527 0.001 0.000 0.334 112 F C 1.336 177.142 175.800 0.010 0.000 1.071 112 F CA -0.438 57.567 58.000 0.008 0.000 1.172 112 F CB 0.479 39.488 39.000 0.015 0.000 1.054 112 F HN -0.221 nan 8.300 nan 0.000 0.572 113 G N -0.264 108.628 108.800 0.153 0.000 2.509 113 G HA2 0.502 4.463 3.960 0.001 0.000 0.328 113 G HA3 0.502 4.463 3.960 0.001 0.000 0.328 113 G C -0.377 174.549 174.900 0.042 0.000 1.194 113 G CA -0.231 44.926 45.100 0.096 0.000 0.967 113 G HN -0.049 nan 8.290 nan 0.000 0.488 114 V N -0.842 119.087 119.914 0.025 0.000 3.623 114 V HA 0.288 4.409 4.120 0.001 0.000 0.283 114 V C -0.962 175.124 176.094 -0.012 0.000 1.643 114 V CA 0.189 62.491 62.300 0.004 0.000 1.121 114 V CB 0.525 32.351 31.823 0.005 0.000 0.933 114 V HN 0.670 nan 8.190 nan 0.000 0.420 115 D N -0.716 119.673 120.400 -0.018 0.000 2.896 115 D HA 0.314 4.954 4.640 0.001 0.000 0.241 115 D C 0.965 177.233 176.300 -0.053 0.000 1.188 115 D CA -0.036 53.938 54.000 -0.043 0.000 0.879 115 D CB 2.781 43.546 40.800 -0.058 0.000 1.553 115 D HN -0.096 nan 8.370 nan 0.000 0.515 116 V N 3.230 123.102 119.914 -0.070 0.000 2.332 116 V HA -0.136 3.985 4.120 0.001 0.000 0.248 116 V C 2.269 178.300 176.094 -0.105 0.000 1.055 116 V CA 2.373 64.621 62.300 -0.088 0.000 1.038 116 V CB -0.359 31.389 31.823 -0.124 0.000 0.651 116 V HN 0.752 nan 8.190 nan 0.000 0.450 117 G N -0.435 108.283 108.800 -0.137 0.000 2.744 117 G HA2 -0.074 3.886 3.960 0.001 0.000 0.211 117 G HA3 -0.074 3.886 3.960 0.001 0.000 0.211 117 G C 0.951 175.696 174.900 -0.259 0.000 1.143 117 G CA -0.044 44.943 45.100 -0.189 0.000 0.788 117 G HN 0.361 nan 8.290 nan 0.000 0.534 118 R N 0.906 121.313 120.500 -0.156 0.000 2.738 118 R HA 0.116 4.456 4.340 0.001 0.000 0.280 118 R C -0.203 176.109 176.300 0.020 0.000 1.456 118 R CA -0.387 55.655 56.100 -0.096 0.000 1.612 118 R CB 0.072 30.302 30.300 -0.115 0.000 1.286 118 R HN 0.373 nan 8.270 nan 0.000 0.660 119 N N 0.842 119.578 118.700 0.060 0.000 2.378 119 N HA 0.077 4.817 4.740 0.001 0.000 0.243 119 N C 0.904 176.489 175.510 0.126 0.000 1.137 119 N CA -0.375 52.725 53.050 0.082 0.000 0.862 119 N CB -0.247 38.277 38.487 0.061 0.000 1.116 119 N HN 0.446 nan 8.380 nan 0.000 0.499 120 I N -2.136 118.521 120.570 0.145 0.000 4.135 120 I HA -0.393 3.777 4.170 0.001 0.000 0.105 120 I C 0.369 176.562 176.117 0.127 0.000 0.503 120 I CA 1.695 63.076 61.300 0.135 0.000 1.179 120 I CB -0.912 37.160 38.000 0.120 0.000 1.044 120 I HN 0.420 nan 8.210 nan 0.000 0.188 121 I N -1.276 119.378 120.570 0.140 0.000 3.093 121 I HA 0.542 4.712 4.170 0.001 0.000 0.308 121 I C -1.108 175.115 176.117 0.176 0.000 1.303 121 I CA -0.706 60.667 61.300 0.121 0.000 0.975 121 I CB 2.343 40.396 38.000 0.089 0.000 1.286 121 I HN 0.201 nan 8.210 nan 0.000 0.459 122 H N 3.280 122.372 119.070 0.038 0.000 2.637 122 H HA 0.797 5.353 4.556 0.000 0.000 0.363 122 H C -1.085 174.236 175.328 -0.013 0.000 1.131 122 H CA -0.245 55.857 56.048 0.090 0.000 1.183 122 H CB 2.158 32.024 29.762 0.173 0.000 1.637 122 H HN 0.749 nan 8.280 nan 0.000 0.531 123 G N 2.289 110.659 108.800 -0.717 0.000 2.591 123 G HA2 0.419 4.379 3.960 0.001 0.000 0.306 123 G HA3 0.419 4.379 3.960 0.001 0.000 0.306 123 G C -0.988 173.546 174.900 -0.609 0.000 1.334 123 G CA -0.819 43.961 45.100 -0.534 0.000 0.981 123 G HN 0.695 nan 8.290 nan 0.000 0.491 124 S N 0.074 115.617 115.700 -0.262 0.000 2.566 124 S HA 0.139 4.609 4.470 0.001 0.000 0.280 124 S C 0.886 175.459 174.600 -0.046 0.000 1.343 124 S CA 0.424 58.605 58.200 -0.031 0.000 1.036 124 S CB 1.133 64.385 63.200 0.086 0.000 0.866 124 S HN 0.825 nan 8.310 nan 0.000 0.526 125 D N -1.073 119.338 120.400 0.018 0.000 2.398 125 D HA 0.130 4.771 4.640 0.001 0.000 0.210 125 D C 0.286 176.601 176.300 0.024 0.000 1.094 125 D CA -0.121 53.892 54.000 0.022 0.000 0.839 125 D CB 0.027 40.859 40.800 0.054 0.000 0.963 125 D HN 0.391 nan 8.370 nan 0.000 0.506 126 S N -1.982 113.733 115.700 0.025 0.000 2.588 126 S HA 0.330 4.801 4.470 0.001 0.000 0.269 126 S C 0.551 175.163 174.600 0.021 0.000 1.157 126 S CA -0.516 57.697 58.200 0.022 0.000 0.824 126 S CB 1.396 64.611 63.200 0.025 0.000 1.126 126 S HN -0.203 nan 8.310 nan 0.000 0.464 127 V N 1.616 121.540 119.914 0.017 0.000 2.332 127 V HA -0.174 3.946 4.120 0.001 0.000 0.248 127 V C 2.409 178.515 176.094 0.021 0.000 1.055 127 V CA 2.722 65.031 62.300 0.016 0.000 1.038 127 V CB -1.217 30.614 31.823 0.013 0.000 0.651 127 V HN 0.937 nan 8.190 nan 0.000 0.450 128 E N 0.757 120.969 120.200 0.019 0.000 2.047 128 E HA -0.158 4.192 4.350 0.001 0.000 0.191 128 E C 2.331 178.944 176.600 0.023 0.000 0.987 128 E CA 1.545 57.956 56.400 0.018 0.000 0.799 128 E CB -0.573 29.135 29.700 0.014 0.000 0.752 128 E HN 0.727 nan 8.360 nan 0.000 0.449 129 S N 0.898 116.615 115.700 0.027 0.000 2.402 129 S HA -0.040 4.430 4.470 0.001 0.000 0.229 129 S C 2.223 176.858 174.600 0.058 0.000 1.021 129 S CA 0.762 58.982 58.200 0.033 0.000 0.974 129 S CB -0.375 62.849 63.200 0.040 0.000 0.800 129 S HN 0.304 nan 8.310 nan 0.000 0.484 130 A N 2.958 125.816 122.820 0.064 0.000 1.898 130 A HA -0.072 4.248 4.320 0.001 0.000 0.216 130 A C 2.133 179.764 177.584 0.079 0.000 1.181 130 A CA 1.591 53.683 52.037 0.092 0.000 0.620 130 A CB -0.842 18.193 19.000 0.058 0.000 0.819 130 A HN 0.525 nan 8.150 nan 0.000 0.442 131 N N -0.439 118.290 118.700 0.049 0.000 2.188 131 N HA -0.140 4.601 4.740 0.001 0.000 0.184 131 N C 1.813 177.347 175.510 0.040 0.000 1.018 131 N CA 1.398 54.473 53.050 0.040 0.000 0.858 131 N CB -0.466 38.037 38.487 0.026 0.000 0.989 131 N HN 0.671 nan 8.380 nan 0.000 0.426 132 R N 1.386 121.905 120.500 0.032 0.000 2.062 132 R HA -0.045 4.296 4.340 0.001 0.000 0.231 132 R C 1.656 177.973 176.300 0.028 0.000 1.136 132 R CA 1.337 57.450 56.100 0.022 0.000 0.948 132 R CB -0.067 30.237 30.300 0.008 0.000 0.845 132 R HN 0.242 nan 8.270 nan 0.000 0.430 133 E N 0.477 120.695 120.200 0.030 0.000 2.058 133 E HA -0.214 4.136 4.350 0.001 0.000 0.194 133 E C 2.109 178.656 176.600 -0.090 0.000 0.997 133 E CA 1.801 58.190 56.400 -0.018 0.000 0.801 133 E CB -0.211 29.503 29.700 0.023 0.000 0.746 133 E HN 0.427 nan 8.360 nan 0.000 0.450 134 I N 1.269 121.862 120.570 0.038 0.000 2.151 134 I HA -0.320 3.850 4.170 0.001 0.000 0.243 134 I C 2.615 178.847 176.117 0.191 0.000 1.080 134 I CA 1.114 62.510 61.300 0.161 0.000 1.339 134 I CB -0.460 37.619 38.000 0.133 0.000 1.039 134 I HN 0.095 nan 8.210 nan 0.000 0.409 135 A N 1.118 124.002 122.820 0.107 0.000 1.908 135 A HA -0.173 4.147 4.320 0.001 0.000 0.218 135 A C 2.305 179.926 177.584 0.061 0.000 1.181 135 A CA 1.582 53.669 52.037 0.083 0.000 0.627 135 A CB -0.884 18.141 19.000 0.042 0.000 0.818 135 A HN 0.436 nan 8.150 nan 0.000 0.445 136 L N -3.187 118.062 121.223 0.042 0.000 2.093 136 L HA -0.158 4.182 4.340 0.001 0.000 0.208 136 L C 2.365 179.140 176.870 -0.157 0.000 1.085 136 L CA 1.046 55.846 54.840 -0.068 0.000 0.755 136 L CB -0.455 41.545 42.059 -0.098 0.000 0.904 136 L HN 0.603 nan 8.230 nan 0.000 0.435 137 W N -1.339 119.811 121.300 -0.249 0.000 2.872 137 W HA 0.197 4.857 4.660 0.000 0.000 0.266 137 W C 0.244 176.474 176.519 -0.483 0.000 1.276 137 W CA -0.403 56.726 57.345 -0.360 0.000 1.471 137 W CB 0.179 29.363 29.460 -0.460 0.000 1.071 137 W HN -0.201 nan 8.180 nan 0.000 0.619 138 F N 0.731 120.773 119.950 0.154 0.000 2.540 138 F HA 0.397 4.924 4.527 0.000 0.000 0.317 138 F C 0.239 176.066 175.800 0.046 0.000 1.104 138 F CA -1.558 56.502 58.000 0.100 0.000 0.913 138 F CB 1.361 40.421 39.000 0.101 0.000 1.170 138 F HN -0.547 nan 8.300 nan 0.000 0.450 139 K N 3.851 124.368 120.400 0.195 0.000 2.185 139 K HA 0.256 4.576 4.320 0.001 0.000 0.271 139 K C -1.893 174.787 176.600 0.133 0.000 1.013 139 K CA -1.318 55.038 56.287 0.113 0.000 0.943 139 K CB 0.621 33.160 32.500 0.066 0.000 0.998 139 K HN 0.202 nan 8.250 nan 0.000 0.468 140 P HA -0.296 nan 4.420 nan 0.000 0.216 140 P C 0.721 178.053 177.300 0.053 0.000 1.154 140 P CA 1.387 64.523 63.100 0.061 0.000 0.865 140 P CB 0.143 31.865 31.700 0.037 0.000 0.789 141 E N 0.507 120.738 120.200 0.053 0.000 2.160 141 E HA -0.235 4.115 4.350 0.001 0.000 0.195 141 E C 1.472 178.107 176.600 0.057 0.000 0.991 141 E CA 1.378 57.804 56.400 0.044 0.000 0.810 141 E CB -1.083 28.640 29.700 0.038 0.000 0.742 141 E HN 0.443 nan 8.360 nan 0.000 0.466 142 E N 0.617 120.879 120.200 0.104 0.000 2.347 142 E HA 0.071 4.421 4.350 0.001 0.000 0.196 142 E C 0.405 177.039 176.600 0.057 0.000 1.008 142 E CA 0.078 56.564 56.400 0.143 0.000 0.852 142 E CB 0.036 29.938 29.700 0.337 0.000 0.783 142 E HN 0.227 nan 8.360 nan 0.000 0.505 143 L N 1.861 123.087 121.223 0.006 0.000 2.312 143 L HA 0.261 4.601 4.340 0.001 0.000 0.281 143 L C 0.112 176.946 176.870 -0.060 0.000 1.070 143 L CA -0.625 54.161 54.840 -0.090 0.000 0.805 143 L CB 1.065 43.066 42.059 -0.096 0.000 1.174 143 L HN -0.015 nan 8.230 nan 0.000 0.434 144 L N 2.101 123.274 121.223 -0.083 0.000 2.483 144 L HA 0.079 4.420 4.340 0.001 0.000 0.276 144 L C 1.338 178.184 176.870 -0.040 0.000 1.213 144 L CA 0.193 55.001 54.840 -0.053 0.000 0.843 144 L CB 0.884 42.908 42.059 -0.058 0.000 1.107 144 L HN 0.845 nan 8.230 nan 0.000 0.487 145 T N -2.550 111.990 114.554 -0.024 0.000 3.085 145 T HA 0.085 4.436 4.350 0.001 0.000 0.241 145 T C 0.438 175.130 174.700 -0.014 0.000 0.988 145 T CA -0.434 61.656 62.100 -0.017 0.000 1.117 145 T CB 0.161 69.023 68.868 -0.010 0.000 0.978 145 T HN 0.515 nan 8.240 nan 0.000 0.454 146 E N 2.223 122.417 120.200 -0.010 0.000 2.259 146 E HA 0.505 4.855 4.350 0.001 0.000 0.281 146 E C -1.145 175.453 176.600 -0.003 0.000 1.037 146 E CA -0.465 55.931 56.400 -0.005 0.000 0.854 146 E CB 2.062 31.761 29.700 -0.002 0.000 1.051 146 E HN 0.210 nan 8.360 nan 0.000 0.409 147 V N 3.585 123.500 119.914 0.001 0.000 2.498 147 V HA 0.074 4.195 4.120 0.001 0.000 0.283 147 V C -0.819 175.285 176.094 0.017 0.000 1.015 147 V CA -1.150 61.157 62.300 0.012 0.000 0.867 147 V CB 1.155 32.985 31.823 0.012 0.000 1.025 147 V HN 0.518 nan 8.190 nan 0.000 0.441 148 K N 6.014 126.430 120.400 0.026 0.000 2.336 148 K HA 0.297 4.618 4.320 0.001 0.000 0.290 148 K C -2.061 174.571 176.600 0.053 0.000 1.067 148 K CA -1.049 55.256 56.287 0.030 0.000 0.962 148 K CB -0.244 32.274 32.500 0.031 0.000 1.008 148 K HN 0.416 nan 8.250 nan 0.000 0.467 149 P HA -0.097 nan 4.420 nan 0.000 0.264 149 P C -0.603 176.780 177.300 0.138 0.000 1.183 149 P CA -0.148 63.009 63.100 0.094 0.000 0.763 149 P CB 0.585 32.297 31.700 0.019 0.000 0.807 150 N N 4.223 123.047 118.700 0.207 0.000 2.458 150 N HA 0.079 4.820 4.740 0.001 0.000 0.270 150 N C -1.241 174.342 175.510 0.121 0.000 1.102 150 N CA -2.103 51.022 53.050 0.125 0.000 0.967 150 N CB 0.743 39.279 38.487 0.082 0.000 1.078 150 N HN 0.275 nan 8.380 nan 0.000 0.471 151 P HA -0.047 nan 4.420 nan 0.000 0.223 151 P C 0.349 177.661 177.300 0.020 0.000 1.151 151 P CA 0.817 63.952 63.100 0.058 0.000 0.787 151 P CB 0.561 32.284 31.700 0.038 0.000 0.788 152 N N -0.397 118.299 118.700 -0.006 0.000 2.457 152 N HA 0.040 4.781 4.740 0.001 0.000 0.180 152 N C 1.742 177.190 175.510 -0.104 0.000 1.050 152 N CA 0.689 53.713 53.050 -0.043 0.000 0.906 152 N CB -0.105 38.357 38.487 -0.041 0.000 0.968 152 N HN 0.298 nan 8.380 nan 0.000 0.445 153 L N -1.363 119.770 121.223 -0.150 0.000 2.388 153 L HA 0.163 4.504 4.340 0.001 0.000 0.209 153 L C -0.276 176.265 176.870 -0.548 0.000 1.061 153 L CA 0.378 54.984 54.840 -0.391 0.000 0.834 153 L CB 0.137 41.877 42.059 -0.531 0.000 1.029 153 L HN -0.043 nan 8.230 nan 0.000 0.473 154 Y N 0.060 120.350 120.300 -0.016 0.000 2.409 154 Y HA 0.354 4.905 4.550 0.000 0.000 0.343 154 Y C 0.306 176.203 175.900 -0.004 0.000 0.973 154 Y CA -1.338 56.758 58.100 -0.007 0.000 1.064 154 Y CB 1.358 39.821 38.460 0.004 0.000 1.207 154 Y HN -0.083 nan 8.280 nan 0.000 0.452 155 E N 0.000 120.293 120.200 0.156 0.000 2.725 155 E HA 0.000 4.350 4.350 0.001 0.000 0.291 155 E CA 0.000 56.452 56.400 0.086 0.000 0.976 155 E CB 0.000 29.738 29.700 0.063 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440