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 1m9c_1_B DATA FIRST_RESID 3 DATA SEQUENCE NPTVFFDIAV DGEPLGRVSF ELFADKVPKT AENFRALSTG EKGFGYKGSC DATA SEQUENCE FHRIIPGFMC QGGDFTRHNG TGGKSIYGEK FEDENFILKH TGPGILSMAN DATA SEQUENCE AGPNTNGSQF FICTAKTEWL DGKHVVFGKV KEGMNIVEAM ERFGSRNGKT DATA SEQUENCE SKKITIADCG QLE 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.532 175.510 0.036 0.000 1.280 3 N CA 0.000 53.086 53.050 0.059 0.000 0.885 3 N CB 0.000 38.537 38.487 0.084 0.000 1.341 4 P HA 0.281 nan 4.420 nan 0.000 0.273 4 P C -0.749 176.571 177.300 0.033 0.000 1.250 4 P CA 0.154 63.277 63.100 0.038 0.000 0.793 4 P CB 0.295 32.024 31.700 0.048 0.000 1.011 5 T N 0.111 114.698 114.554 0.055 0.000 2.840 5 T HA 0.488 4.838 4.350 -0.000 0.000 0.287 5 T C -0.258 174.521 174.700 0.132 0.000 0.991 5 T CA -0.511 61.633 62.100 0.072 0.000 0.964 5 T CB 0.984 69.885 68.868 0.056 0.000 0.954 5 T HN 0.355 nan 8.240 nan 0.000 0.438 6 V N 1.295 121.315 119.914 0.176 0.000 2.960 6 V HA 0.994 5.114 4.120 -0.000 0.000 0.315 6 V C -0.884 175.380 176.094 0.282 0.000 1.087 6 V CA -1.384 61.039 62.300 0.205 0.000 0.982 6 V CB 1.535 33.459 31.823 0.169 0.000 1.039 6 V HN 0.802 nan 8.190 nan 0.000 0.437 7 F N 0.561 120.611 119.950 0.168 0.000 2.579 7 F HA 0.942 5.469 4.527 -0.000 0.000 0.324 7 F C -1.630 174.419 175.800 0.415 0.000 1.058 7 F CA -1.379 56.719 58.000 0.164 0.000 0.944 7 F CB 1.906 40.969 39.000 0.105 0.000 1.245 7 F HN 0.409 nan 8.300 nan 0.000 0.477 8 F N 1.406 121.573 119.950 0.362 0.000 2.507 8 F HA 0.342 4.869 4.527 -0.000 0.000 0.328 8 F C -0.653 175.369 175.800 0.369 0.000 1.136 8 F CA -1.619 56.549 58.000 0.280 0.000 0.930 8 F CB 1.489 40.723 39.000 0.389 0.000 1.166 8 F HN 0.463 nan 8.300 nan 0.000 0.436 9 D N 4.430 125.156 120.400 0.543 0.000 2.295 9 D HA 0.285 4.925 4.640 -0.000 0.000 0.248 9 D C 0.264 176.729 176.300 0.275 0.000 1.154 9 D CA 0.056 54.271 54.000 0.358 0.000 0.857 9 D CB 1.712 42.684 40.800 0.287 0.000 1.117 9 D HN 0.124 nan 8.370 nan 0.000 0.468 10 I N 1.330 122.043 120.570 0.238 0.000 2.488 10 I HA 0.559 4.729 4.170 -0.000 0.000 0.299 10 I C 0.452 176.649 176.117 0.134 0.000 0.984 10 I CA -0.789 60.631 61.300 0.200 0.000 1.250 10 I CB 1.264 39.377 38.000 0.190 0.000 1.389 10 I HN 0.298 nan 8.210 nan 0.000 0.488 11 A N 5.331 128.217 122.820 0.110 0.000 2.539 11 A HA 0.779 5.099 4.320 -0.000 0.000 0.296 11 A C -1.361 176.242 177.584 0.031 0.000 1.073 11 A CA -0.491 51.586 52.037 0.066 0.000 0.700 11 A CB 1.882 20.917 19.000 0.058 0.000 1.296 11 A HN 0.353 nan 8.150 nan 0.000 0.405 12 V N 2.102 122.006 119.914 -0.017 0.000 2.407 12 V HA 0.389 4.509 4.120 -0.000 0.000 0.291 12 V C -0.551 175.474 176.094 -0.115 0.000 1.018 12 V CA -0.321 61.907 62.300 -0.119 0.000 0.842 12 V CB 1.242 32.939 31.823 -0.210 0.000 0.996 12 V HN 0.994 nan 8.190 nan 0.000 0.426 13 D N 4.447 124.778 120.400 -0.116 0.000 2.702 13 D HA -0.208 4.432 4.640 -0.000 0.000 0.233 13 D C 1.382 177.659 176.300 -0.039 0.000 1.164 13 D CA 1.955 55.910 54.000 -0.076 0.000 0.638 13 D CB -0.982 39.763 40.800 -0.092 0.000 1.041 13 D HN 1.403 nan 8.370 nan 0.000 0.422 14 G N -0.824 107.963 108.800 -0.021 0.000 2.199 14 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.254 14 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.254 14 G C 0.073 174.976 174.900 0.006 0.000 0.982 14 G CA 0.363 45.462 45.100 -0.002 0.000 0.632 14 G HN 0.482 nan 8.290 nan 0.000 0.529 15 E N 1.960 122.160 120.200 -0.000 0.000 2.227 15 E HA 0.377 4.727 4.350 -0.000 0.000 0.282 15 E C -2.372 174.244 176.600 0.027 0.000 1.015 15 E CA -1.883 54.524 56.400 0.012 0.000 0.823 15 E CB 1.485 31.190 29.700 0.009 0.000 1.081 15 E HN 0.169 nan 8.360 nan 0.000 0.396 16 P HA -0.046 nan 4.420 nan 0.000 0.269 16 P C -0.095 177.238 177.300 0.055 0.000 1.215 16 P CA -0.026 63.105 63.100 0.052 0.000 0.780 16 P CB 0.789 32.518 31.700 0.048 0.000 0.898 17 L N 1.264 122.529 121.223 0.070 0.000 2.588 17 L HA 0.597 4.937 4.340 -0.000 0.000 0.194 17 L C 0.814 177.723 176.870 0.065 0.000 1.070 17 L CA 1.641 56.526 54.840 0.075 0.000 0.852 17 L CB -0.191 41.925 42.059 0.095 0.000 1.199 17 L HN 0.689 nan 8.230 nan 0.000 0.486 18 G N -0.659 108.186 108.800 0.075 0.000 2.327 18 G HA2 0.244 4.204 3.960 -0.000 0.000 0.291 18 G HA3 0.244 4.204 3.960 -0.000 0.000 0.291 18 G C -1.650 173.303 174.900 0.088 0.000 1.290 18 G CA -0.654 44.482 45.100 0.060 0.000 0.857 18 G HN 0.189 nan 8.290 nan 0.000 0.520 19 R N -0.916 119.623 120.500 0.064 0.000 2.598 19 R HA 0.790 5.130 4.340 -0.000 0.000 0.279 19 R C -0.879 175.443 176.300 0.037 0.000 0.984 19 R CA -0.523 55.637 56.100 0.099 0.000 0.999 19 R CB 1.777 32.101 30.300 0.040 0.000 1.114 19 R HN 0.542 nan 8.270 nan 0.000 0.493 20 V N 1.953 121.885 119.914 0.029 0.000 2.841 20 V HA 0.457 4.577 4.120 -0.000 0.000 0.310 20 V C -0.739 175.130 176.094 -0.375 0.000 1.090 20 V CA -0.930 61.235 62.300 -0.226 0.000 0.930 20 V CB 1.840 33.459 31.823 -0.341 0.000 1.014 20 V HN 0.978 nan 8.190 nan 0.000 0.425 21 S N 2.458 117.842 115.700 -0.527 0.000 2.566 21 S HA 0.915 5.384 4.470 -0.000 0.000 0.298 21 S C -1.248 172.974 174.600 -0.630 0.000 1.083 21 S CA -0.617 57.365 58.200 -0.363 0.000 0.978 21 S CB 1.809 64.930 63.200 -0.133 0.000 1.073 21 S HN 0.428 nan 8.310 nan 0.000 0.491 22 F N 0.287 120.149 119.950 -0.146 0.000 2.561 22 F HA 0.465 4.992 4.527 -0.000 0.000 0.313 22 F C 0.183 175.849 175.800 -0.223 0.000 1.126 22 F CA -0.701 57.154 58.000 -0.242 0.000 0.918 22 F CB 1.908 40.696 39.000 -0.355 0.000 1.199 22 F HN 0.730 nan 8.300 nan 0.000 0.444 23 E N 3.146 123.281 120.200 -0.108 0.000 2.289 23 E HA 0.401 4.751 4.350 -0.000 0.000 0.278 23 E C -1.449 174.878 176.600 -0.454 0.000 1.032 23 E CA -0.657 55.620 56.400 -0.206 0.000 0.854 23 E CB 0.897 30.486 29.700 -0.185 0.000 1.046 23 E HN 0.393 nan 8.360 nan 0.000 0.409 24 L N 4.982 126.011 121.223 -0.323 0.000 2.296 24 L HA 0.285 4.625 4.340 -0.000 0.000 0.286 24 L C -0.497 176.229 176.870 -0.241 0.000 1.023 24 L CA -0.452 54.175 54.840 -0.355 0.000 0.812 24 L CB 0.798 42.826 42.059 -0.050 0.000 1.223 24 L HN 0.550 nan 8.230 nan 0.000 0.421 25 F N 2.659 122.632 119.950 0.038 0.000 2.640 25 F HA 0.275 4.802 4.527 -0.000 0.000 0.354 25 F C 1.518 177.351 175.800 0.054 0.000 1.213 25 F CA -0.410 57.608 58.000 0.030 0.000 1.314 25 F CB -0.583 38.420 39.000 0.005 0.000 1.679 25 F HN 0.654 nan 8.300 nan 0.000 0.622 26 A N 0.548 123.470 122.820 0.170 0.000 2.125 26 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 26 A C 2.159 179.811 177.584 0.113 0.000 1.156 26 A CA 1.672 53.782 52.037 0.122 0.000 0.671 26 A CB -0.476 18.573 19.000 0.083 0.000 0.794 26 A HN 0.571 nan 8.150 nan 0.000 0.459 27 D N -0.497 119.981 120.400 0.129 0.000 2.224 27 D HA -0.127 4.513 4.640 -0.000 0.000 0.205 27 D C 1.357 177.700 176.300 0.071 0.000 0.965 27 D CA 1.001 55.053 54.000 0.086 0.000 0.852 27 D CB -0.161 40.685 40.800 0.076 0.000 0.947 27 D HN 0.267 nan 8.370 nan 0.000 0.494 28 K N 0.251 120.710 120.400 0.098 0.000 2.287 28 K HA 0.138 4.458 4.320 -0.000 0.000 0.199 28 K C 0.900 177.543 176.600 0.073 0.000 1.061 28 K CA 0.489 56.816 56.287 0.065 0.000 0.976 28 K CB 1.246 33.768 32.500 0.037 0.000 0.898 28 K HN 0.237 nan 8.250 nan 0.000 0.492 29 V N -0.039 119.942 119.914 0.113 0.000 2.546 29 V HA 0.250 4.370 4.120 -0.000 0.000 0.260 29 V C -2.358 173.796 176.094 0.100 0.000 0.933 29 V CA -1.413 60.947 62.300 0.100 0.000 0.994 29 V CB 1.273 33.180 31.823 0.141 0.000 1.160 29 V HN -0.165 nan 8.190 nan 0.000 0.523 30 P HA -0.141 nan 4.420 nan 0.000 0.216 30 P C 1.466 178.797 177.300 0.052 0.000 1.150 30 P CA 1.560 64.696 63.100 0.060 0.000 0.843 30 P CB 0.472 32.195 31.700 0.037 0.000 0.787 31 K N -1.009 119.408 120.400 0.029 0.000 2.062 31 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 31 K C 2.143 178.766 176.600 0.038 0.000 1.051 31 K CA 1.559 57.842 56.287 -0.005 0.000 0.941 31 K CB -0.496 31.918 32.500 -0.143 0.000 0.719 31 K HN 0.103 nan 8.250 nan 0.000 0.440 32 T N 0.762 115.371 114.554 0.092 0.000 2.812 32 T HA -0.059 4.291 4.350 -0.000 0.000 0.264 32 T C 1.910 176.581 174.700 -0.049 0.000 1.042 32 T CA 1.134 63.300 62.100 0.110 0.000 1.140 32 T CB -0.129 68.788 68.868 0.081 0.000 0.870 32 T HN 0.272 nan 8.240 nan 0.000 0.445 33 A N 1.606 124.456 122.820 0.050 0.000 1.902 33 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 33 A C 2.199 179.844 177.584 0.101 0.000 1.181 33 A CA 1.995 54.107 52.037 0.125 0.000 0.623 33 A CB -0.593 18.492 19.000 0.140 0.000 0.818 33 A HN 0.454 nan 8.150 nan 0.000 0.443 34 E N 0.553 120.788 120.200 0.057 0.000 2.106 34 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 34 E C 1.773 178.337 176.600 -0.059 0.000 0.984 34 E CA 1.594 58.001 56.400 0.011 0.000 0.806 34 E CB -0.446 29.264 29.700 0.016 0.000 0.750 34 E HN 0.664 nan 8.360 nan 0.000 0.458 35 N N -0.772 117.884 118.700 -0.074 0.000 2.043 35 N HA -0.197 4.543 4.740 -0.000 0.000 0.193 35 N C 1.658 177.147 175.510 -0.036 0.000 1.037 35 N CA 1.678 54.634 53.050 -0.156 0.000 0.851 35 N CB -0.538 37.881 38.487 -0.114 0.000 1.027 35 N HN 0.268 nan 8.380 nan 0.000 0.422 36 F N 1.165 121.067 119.950 -0.081 0.000 2.146 36 F HA 0.029 4.556 4.527 -0.000 0.000 0.298 36 F C 2.594 178.415 175.800 0.035 0.000 1.096 36 F CA 1.139 59.163 58.000 0.040 0.000 1.275 36 F CB -0.286 38.767 39.000 0.087 0.000 1.008 36 F HN 0.016 nan 8.300 nan 0.000 0.480 37 R N 0.490 121.094 120.500 0.173 0.000 2.070 37 R HA -0.176 4.163 4.340 -0.000 0.000 0.233 37 R C 2.377 178.610 176.300 -0.112 0.000 1.137 37 R CA 1.463 57.593 56.100 0.050 0.000 0.945 37 R CB -0.799 29.538 30.300 0.061 0.000 0.845 37 R HN 0.364 nan 8.270 nan 0.000 0.430 38 A N 1.166 123.888 122.820 -0.162 0.000 1.908 38 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 38 A C 2.235 179.596 177.584 -0.372 0.000 1.181 38 A CA 1.429 53.310 52.037 -0.260 0.000 0.627 38 A CB -0.566 18.253 19.000 -0.303 0.000 0.818 38 A HN 0.374 nan 8.150 nan 0.000 0.445 39 L N -0.419 120.531 121.223 -0.454 0.000 2.291 39 L HA -0.085 4.255 4.340 -0.000 0.000 0.214 39 L C 2.564 179.065 176.870 -0.615 0.000 1.120 39 L CA 1.096 55.521 54.840 -0.692 0.000 0.799 39 L CB -0.183 41.221 42.059 -1.091 0.000 0.925 39 L HN 0.293 nan 8.230 nan 0.000 0.446 40 S N -0.997 114.466 115.700 -0.395 0.000 2.414 40 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 40 S C 2.054 176.528 174.600 -0.210 0.000 1.022 40 S CA 1.489 59.571 58.200 -0.196 0.000 0.958 40 S CB -0.214 62.910 63.200 -0.126 0.000 0.797 40 S HN 0.614 nan 8.310 nan 0.000 0.493 41 T N -1.132 113.295 114.554 -0.212 0.000 3.067 41 T HA 0.294 4.643 4.350 -0.000 0.000 0.261 41 T C 1.623 176.204 174.700 -0.198 0.000 1.110 41 T CA 0.898 62.894 62.100 -0.173 0.000 1.113 41 T CB -0.322 68.462 68.868 -0.140 0.000 0.917 41 T HN 0.527 nan 8.240 nan 0.000 0.499 42 G N 2.456 111.089 108.800 -0.278 0.000 2.155 42 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.257 42 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.257 42 G C 0.640 175.362 174.900 -0.297 0.000 0.983 42 G CA 0.621 45.540 45.100 -0.302 0.000 0.676 42 G HN 0.808 nan 8.290 nan 0.000 0.528 43 E N -0.357 119.671 120.200 -0.286 0.000 2.333 43 E HA -0.052 4.298 4.350 -0.000 0.000 0.198 43 E C 1.687 178.104 176.600 -0.304 0.000 1.007 43 E CA 0.909 57.162 56.400 -0.245 0.000 0.845 43 E CB -0.078 29.505 29.700 -0.195 0.000 0.766 43 E HN 0.324 nan 8.360 nan 0.000 0.507 44 K N 0.024 120.135 120.400 -0.481 0.000 2.404 44 K HA 0.118 4.438 4.320 -0.000 0.000 0.194 44 K C 1.120 177.406 176.600 -0.524 0.000 1.023 44 K CA 0.655 56.592 56.287 -0.583 0.000 1.094 44 K CB 0.985 32.893 32.500 -0.986 0.000 0.841 44 K HN 0.381 nan 8.250 nan 0.000 0.523 45 G N 1.723 110.292 108.800 -0.385 0.000 2.176 45 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.232 45 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.232 45 G C -0.060 174.799 174.900 -0.068 0.000 0.986 45 G CA 0.258 45.258 45.100 -0.168 0.000 0.643 45 G HN 0.330 nan 8.290 nan 0.000 0.522 46 F N -2.291 117.513 119.950 -0.244 0.000 2.719 46 F HA 0.807 5.334 4.527 -0.000 0.000 0.309 46 F C 0.248 175.691 175.800 -0.595 0.000 1.138 46 F CA -0.564 57.207 58.000 -0.382 0.000 0.943 46 F CB 0.952 39.765 39.000 -0.312 0.000 1.304 46 F HN 1.268 nan 8.300 nan 0.000 0.445 47 G N 0.576 108.995 108.800 -0.635 0.000 2.367 47 G HA2 0.165 4.125 3.960 -0.000 0.000 0.272 47 G HA3 0.165 4.125 3.960 -0.000 0.000 0.272 47 G C -1.183 173.312 174.900 -0.675 0.000 1.271 47 G CA -0.333 44.268 45.100 -0.831 0.000 0.893 47 G HN 0.652 nan 8.290 nan 0.000 0.485 48 Y N 0.786 120.874 120.300 -0.353 0.000 2.293 48 Y HA 0.169 4.719 4.550 -0.000 0.000 0.291 48 Y C 2.024 177.785 175.900 -0.232 0.000 1.137 48 Y CA 0.974 58.922 58.100 -0.253 0.000 1.202 48 Y CB -0.130 38.106 38.460 -0.373 0.000 0.990 48 Y HN 0.414 nan 8.280 nan 0.000 0.537 49 K N 0.409 120.755 120.400 -0.091 0.000 2.504 49 K HA 0.078 4.398 4.320 -0.000 0.000 0.278 49 K C 1.210 177.795 176.600 -0.024 0.000 1.025 49 K CA 1.127 57.371 56.287 -0.072 0.000 1.093 49 K CB -0.290 32.163 32.500 -0.077 0.000 0.873 49 K HN 0.562 nan 8.250 nan 0.000 0.483 50 G N 2.359 111.160 108.800 0.002 0.000 2.205 50 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.261 50 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.261 50 G C 0.136 175.083 174.900 0.078 0.000 0.980 50 G CA 0.476 45.596 45.100 0.034 0.000 0.632 50 G HN 0.880 nan 8.290 nan 0.000 0.533 51 S N -0.458 115.305 115.700 0.104 0.000 2.626 51 S HA 0.661 5.131 4.470 -0.000 0.000 0.257 51 S C 0.812 175.485 174.600 0.122 0.000 1.288 51 S CA 0.173 58.480 58.200 0.178 0.000 0.980 51 S CB 1.518 64.852 63.200 0.224 0.000 0.975 51 S HN 1.886 nan 8.310 nan 0.000 0.577 52 C N -1.322 118.065 119.300 0.146 0.000 3.044 52 C HA 0.825 5.285 4.460 -0.000 0.000 0.315 52 C C -0.816 174.237 174.990 0.106 0.000 1.320 52 C CA -1.349 57.763 59.018 0.156 0.000 1.582 52 C CB -0.209 27.634 27.740 0.171 0.000 2.039 52 C HN 0.717 nan 8.230 nan 0.000 0.466 53 F N 2.552 122.564 119.950 0.103 0.000 2.375 53 F HA 0.319 4.846 4.527 -0.000 0.000 0.362 53 F C 1.994 177.816 175.800 0.036 0.000 1.129 53 F CA -0.040 57.987 58.000 0.046 0.000 1.154 53 F CB 0.345 39.374 39.000 0.048 0.000 1.205 53 F HN 0.809 nan 8.300 nan 0.000 0.513 54 H N 2.320 121.452 119.070 0.103 0.000 2.551 54 H HA 0.212 4.768 4.556 -0.000 0.000 0.266 54 H C 0.268 175.650 175.328 0.091 0.000 0.964 54 H CA 0.089 56.190 56.048 0.088 0.000 1.180 54 H CB 0.386 30.176 29.762 0.048 0.000 1.408 54 H HN 0.464 nan 8.280 nan 0.000 0.563 55 R N 1.056 121.322 120.500 -0.389 0.000 2.518 55 R HA 0.443 4.782 4.340 -0.000 0.000 0.296 55 R C -1.678 174.572 176.300 -0.083 0.000 1.080 55 R CA -0.401 55.571 56.100 -0.212 0.000 0.922 55 R CB 1.154 31.248 30.300 -0.343 0.000 1.184 55 R HN 0.107 nan 8.270 nan 0.000 0.445 56 I N 6.459 127.038 120.570 0.014 0.000 2.418 56 I HA 0.386 4.556 4.170 -0.000 0.000 0.287 56 I C -0.277 175.878 176.117 0.063 0.000 1.008 56 I CA -0.808 60.518 61.300 0.043 0.000 1.104 56 I CB 2.112 40.156 38.000 0.073 0.000 1.264 56 I HN 0.507 nan 8.210 nan 0.000 0.438 57 I N 7.966 128.585 120.570 0.082 0.000 2.405 57 I HA 0.300 4.470 4.170 -0.000 0.000 0.280 57 I C -2.327 173.880 176.117 0.150 0.000 1.027 57 I CA -1.990 59.400 61.300 0.151 0.000 1.161 57 I CB 1.598 39.782 38.000 0.307 0.000 1.300 57 I HN 0.155 nan 8.210 nan 0.000 0.463 58 P HA -0.044 nan 4.420 nan 0.000 0.259 58 P C 0.904 178.277 177.300 0.122 0.000 1.163 58 P CA 1.050 64.200 63.100 0.083 0.000 0.760 58 P CB 0.452 32.180 31.700 0.048 0.000 0.762 59 G N 1.676 110.552 108.800 0.127 0.000 2.176 59 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.253 59 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.253 59 G C 0.221 175.285 174.900 0.273 0.000 0.979 59 G CA 0.169 45.361 45.100 0.153 0.000 0.641 59 G HN 0.517 nan 8.290 nan 0.000 0.530 60 F N 0.319 120.318 119.950 0.082 0.000 2.043 60 F HA 0.742 5.269 4.527 -0.000 0.000 0.236 60 F C 0.350 176.202 175.800 0.087 0.000 1.117 60 F CA 1.502 59.563 58.000 0.103 0.000 1.263 60 F CB 0.254 39.309 39.000 0.091 0.000 1.642 60 F HN 0.556 nan 8.300 nan 0.000 0.518 61 M N -0.087 119.412 119.600 -0.168 0.000 2.790 61 M HA 0.482 4.961 4.480 -0.000 0.000 0.272 61 M C -2.038 174.212 176.300 -0.084 0.000 1.168 61 M CA -1.193 53.985 55.300 -0.203 0.000 0.829 61 M CB 1.508 33.831 32.600 -0.460 0.000 1.675 61 M HN -0.028 nan 8.290 nan 0.000 0.505 62 C N 1.666 120.995 119.300 0.049 0.000 2.298 62 C HA 0.816 5.276 4.460 -0.000 0.000 0.323 62 C C -0.502 174.660 174.990 0.286 0.000 1.284 62 C CA -0.319 58.771 59.018 0.120 0.000 1.577 62 C CB 0.916 28.673 27.740 0.029 0.000 2.249 62 C HN 0.859 nan 8.230 nan 0.000 0.497 63 Q N 2.098 122.007 119.800 0.182 0.000 2.342 63 Q HA 0.724 5.064 4.340 -0.000 0.000 0.267 63 Q C -0.163 175.636 176.000 -0.335 0.000 1.038 63 Q CA -0.148 55.618 55.803 -0.062 0.000 0.832 63 Q CB 2.077 30.706 28.738 -0.182 0.000 1.323 63 Q HN 0.967 nan 8.270 nan 0.000 0.448 64 G N -0.204 108.083 108.800 -0.856 0.000 2.753 64 G HA2 0.542 4.502 3.960 -0.000 0.000 0.303 64 G HA3 0.542 4.502 3.960 -0.000 0.000 0.303 64 G C 0.108 174.538 174.900 -0.784 0.000 1.242 64 G CA -0.049 44.515 45.100 -0.894 0.000 0.810 64 G HN 1.207 nan 8.290 nan 0.000 0.515 65 G N -0.684 107.900 108.800 -0.361 0.000 2.175 65 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.244 65 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.244 65 G C 0.197 175.218 174.900 0.201 0.000 0.982 65 G CA 0.801 46.028 45.100 0.211 0.000 0.641 65 G HN 0.973 nan 8.290 nan 0.000 0.527 66 D N 0.919 121.307 120.400 -0.020 0.000 2.558 66 D HA 0.416 5.056 4.640 -0.000 0.000 0.221 66 D C 1.506 177.640 176.300 -0.276 0.000 1.143 66 D CA -0.851 53.011 54.000 -0.230 0.000 1.010 66 D CB -0.848 39.734 40.800 -0.363 0.000 1.068 66 D HN 0.382 nan 8.370 nan 0.000 0.511 67 F N 0.408 120.258 119.950 -0.168 0.000 2.797 67 F HA 0.121 4.648 4.527 -0.000 0.000 0.302 67 F C 1.786 177.317 175.800 -0.448 0.000 1.130 67 F CA 0.392 58.247 58.000 -0.241 0.000 1.387 67 F CB -0.570 38.421 39.000 -0.015 0.000 1.107 67 F HN 0.108 nan 8.300 nan 0.000 0.577 68 T N -1.972 112.207 114.554 -0.624 0.000 2.983 68 T HA 0.191 4.541 4.350 -0.000 0.000 0.250 68 T C 1.776 176.218 174.700 -0.429 0.000 1.037 68 T CA 0.369 62.218 62.100 -0.418 0.000 1.142 68 T CB -0.176 68.460 68.868 -0.387 0.000 0.876 68 T HN 0.355 nan 8.240 nan 0.000 0.455 69 R N -0.650 119.565 120.500 -0.476 0.000 2.446 69 R HA 0.311 4.651 4.340 -0.000 0.000 0.254 69 R C -0.115 176.084 176.300 -0.169 0.000 0.918 69 R CA 0.004 55.959 56.100 -0.242 0.000 1.069 69 R CB 0.147 30.344 30.300 -0.171 0.000 1.194 69 R HN 0.534 nan 8.270 nan 0.000 0.534 70 H N -0.195 118.792 119.070 -0.138 0.000 2.958 70 H HA -0.209 4.347 4.556 -0.000 0.000 0.274 70 H C 0.180 175.377 175.328 -0.219 0.000 1.184 70 H CA 1.371 57.343 56.048 -0.127 0.000 1.143 70 H CB -1.752 27.988 29.762 -0.038 0.000 1.297 70 H HN 0.636 nan 8.280 nan 0.000 0.356 71 N N -2.412 116.078 118.700 -0.350 0.000 1.986 71 N HA 0.245 4.984 4.740 -0.000 0.000 0.227 71 N C 1.250 176.398 175.510 -0.603 0.000 1.387 71 N CA 0.099 52.912 53.050 -0.394 0.000 0.810 71 N CB 1.433 39.864 38.487 -0.092 0.000 1.140 71 N HN 0.350 nan 8.380 nan 0.000 0.504 72 G N 0.995 109.345 108.800 -0.749 0.000 2.179 72 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.220 72 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.220 72 G C 0.853 175.671 174.900 -0.136 0.000 0.990 72 G CA 0.648 45.576 45.100 -0.286 0.000 0.646 72 G HN 0.508 nan 8.290 nan 0.000 0.517 73 T N -1.526 112.933 114.554 -0.158 0.000 3.044 73 T HA 0.544 4.894 4.350 -0.000 0.000 0.250 73 T C 1.522 176.144 174.700 -0.131 0.000 1.081 73 T CA 1.356 63.393 62.100 -0.105 0.000 1.040 73 T CB 0.932 69.750 68.868 -0.083 0.000 0.962 73 T HN 1.231 nan 8.240 nan 0.000 0.506 74 G N 0.129 108.811 108.800 -0.197 0.000 2.782 74 G HA2 0.632 4.592 3.960 -0.000 0.000 0.201 74 G HA3 0.632 4.592 3.960 -0.000 0.000 0.201 74 G C 0.218 174.954 174.900 -0.273 0.000 1.374 74 G CA -0.456 44.500 45.100 -0.241 0.000 1.039 74 G HN 1.112 nan 8.290 nan 0.000 0.576 75 G N -1.280 107.265 108.800 -0.425 0.000 2.650 75 G HA2 0.443 4.403 3.960 -0.000 0.000 0.686 75 G HA3 0.443 4.403 3.960 -0.000 0.000 0.686 75 G C -0.657 173.999 174.900 -0.408 0.000 1.205 75 G CA 0.090 44.866 45.100 -0.539 0.000 0.781 75 G HN 1.321 nan 8.290 nan 0.000 0.648 76 K N -0.933 119.213 120.400 -0.424 0.000 2.551 76 K HA 0.819 5.139 4.320 -0.000 0.000 0.269 76 K C 0.337 176.995 176.600 0.097 0.000 0.949 76 K CA -0.192 56.016 56.287 -0.132 0.000 0.849 76 K CB 1.673 34.060 32.500 -0.188 0.000 1.411 76 K HN 1.541 nan 8.250 nan 0.000 0.432 77 S N 1.004 116.819 115.700 0.190 0.000 2.666 77 S HA 0.325 4.795 4.470 -0.000 0.000 0.279 77 S C 1.270 175.969 174.600 0.165 0.000 1.149 77 S CA -0.474 57.876 58.200 0.250 0.000 1.020 77 S CB 0.012 63.473 63.200 0.435 0.000 1.127 77 S HN 0.801 nan 8.310 nan 0.000 0.537 78 I N -2.916 117.586 120.570 -0.113 0.000 3.968 78 I HA 0.338 4.508 4.170 -0.000 0.000 0.328 78 I C 0.208 176.133 176.117 -0.321 0.000 1.290 78 I CA -0.133 61.030 61.300 -0.228 0.000 1.163 78 I CB -0.283 37.399 38.000 -0.530 0.000 1.024 78 I HN 0.496 nan 8.210 nan 0.000 0.413 79 Y N 2.515 122.791 120.300 -0.039 0.000 2.645 79 Y HA 0.639 5.189 4.550 -0.000 0.000 0.307 79 Y C 1.422 177.334 175.900 0.020 0.000 1.151 79 Y CA 0.016 58.088 58.100 -0.046 0.000 1.291 79 Y CB 0.007 38.386 38.460 -0.135 0.000 1.135 79 Y HN 0.384 nan 8.280 nan 0.000 0.523 80 G N 0.253 109.146 108.800 0.155 0.000 2.344 80 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.215 80 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.215 80 G C 0.660 175.621 174.900 0.101 0.000 1.293 80 G CA 0.282 45.453 45.100 0.118 0.000 1.305 80 G HN 0.286 nan 8.290 nan 0.000 0.484 81 E N -0.522 119.748 120.200 0.116 0.000 2.905 81 E HA 0.286 4.636 4.350 -0.000 0.000 0.197 81 E C -0.172 176.502 176.600 0.123 0.000 1.016 81 E CA 0.064 56.509 56.400 0.075 0.000 1.307 81 E CB 0.538 30.255 29.700 0.030 0.000 1.255 81 E HN 0.279 nan 8.360 nan 0.000 0.527 82 K N 0.724 121.216 120.400 0.153 0.000 2.469 82 K HA 0.338 4.658 4.320 -0.000 0.000 0.254 82 K C -0.923 175.838 176.600 0.267 0.000 0.939 82 K CA -0.671 55.718 56.287 0.170 0.000 0.812 82 K CB 2.021 34.551 32.500 0.050 0.000 1.301 82 K HN 0.085 nan 8.250 nan 0.000 0.433 83 F N -1.001 118.984 119.950 0.059 0.000 2.611 83 F HA 0.574 5.101 4.527 -0.000 0.000 0.324 83 F C -0.014 175.776 175.800 -0.016 0.000 1.061 83 F CA -1.387 56.619 58.000 0.011 0.000 0.954 83 F CB 0.402 39.395 39.000 -0.011 0.000 1.301 83 F HN 0.292 nan 8.300 nan 0.000 0.482 84 E N -0.023 120.228 120.200 0.085 0.000 2.409 84 E HA 0.137 4.487 4.350 -0.000 0.000 0.257 84 E C -1.099 175.431 176.600 -0.117 0.000 1.150 84 E CA -0.325 56.057 56.400 -0.031 0.000 0.942 84 E CB 0.073 29.772 29.700 -0.003 0.000 0.979 84 E HN 0.371 nan 8.360 nan 0.000 0.447 85 D N 1.336 121.641 120.400 -0.158 0.000 2.339 85 D HA -0.027 4.613 4.640 -0.000 0.000 0.256 85 D C 0.721 176.864 176.300 -0.262 0.000 1.214 85 D CA 0.155 53.975 54.000 -0.299 0.000 0.877 85 D CB 0.940 41.498 40.800 -0.402 0.000 1.111 85 D HN 0.576 nan 8.370 nan 0.000 0.478 86 E N 2.583 122.661 120.200 -0.204 0.000 2.047 86 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 86 E C -0.081 176.419 176.600 -0.167 0.000 0.987 86 E CA 0.919 57.251 56.400 -0.112 0.000 0.799 86 E CB 0.313 29.997 29.700 -0.027 0.000 0.752 86 E HN 0.651 nan 8.360 nan 0.000 0.449 87 N N -2.939 115.588 118.700 -0.287 0.000 3.348 87 N HA 0.082 4.822 4.740 -0.000 0.000 0.233 87 N C -1.375 173.892 175.510 -0.404 0.000 1.440 87 N CA -0.663 52.233 53.050 -0.257 0.000 0.887 87 N CB -0.071 38.373 38.487 -0.072 0.000 1.410 87 N HN -0.102 nan 8.380 nan 0.000 0.502 88 F N 0.263 120.239 119.950 0.043 0.000 2.923 88 F HA 0.534 5.061 4.527 -0.000 0.000 0.314 88 F C 1.188 177.006 175.800 0.030 0.000 1.196 88 F CA -0.776 57.253 58.000 0.048 0.000 1.320 88 F CB -0.417 38.617 39.000 0.055 0.000 0.953 88 F HN 0.477 nan 8.300 nan 0.000 0.505 89 I N -0.368 120.278 120.570 0.125 0.000 2.163 89 I HA -0.225 3.945 4.170 -0.000 0.000 0.243 89 I C 1.028 177.173 176.117 0.048 0.000 1.085 89 I CA 1.268 62.611 61.300 0.071 0.000 1.347 89 I CB -0.115 37.900 38.000 0.025 0.000 1.044 89 I HN -0.025 nan 8.210 nan 0.000 0.408 90 L N 1.020 122.263 121.223 0.033 0.000 2.379 90 L HA 0.343 4.683 4.340 -0.000 0.000 0.269 90 L C -0.148 176.712 176.870 -0.017 0.000 1.084 90 L CA -0.635 54.187 54.840 -0.029 0.000 0.802 90 L CB 0.826 42.841 42.059 -0.072 0.000 1.175 90 L HN -0.003 nan 8.230 nan 0.000 0.448 91 K N 0.014 120.383 120.400 -0.052 0.000 2.350 91 K HA 0.407 4.726 4.320 -0.000 0.000 0.241 91 K C -0.948 175.604 176.600 -0.080 0.000 0.994 91 K CA -0.963 55.315 56.287 -0.014 0.000 0.839 91 K CB 1.357 33.878 32.500 0.036 0.000 1.244 91 K HN 0.391 nan 8.250 nan 0.000 0.443 92 H N 0.632 119.705 119.070 0.004 0.000 3.067 92 H HA 0.109 4.664 4.556 -0.000 0.000 0.265 92 H C 0.627 175.934 175.328 -0.034 0.000 1.234 92 H CA 0.016 56.049 56.048 -0.025 0.000 1.452 92 H CB -0.090 29.638 29.762 -0.057 0.000 1.527 92 H HN 0.555 nan 8.280 nan 0.000 0.486 93 T N -0.058 114.528 114.554 0.053 0.000 3.092 93 T HA 0.490 4.840 4.350 -0.000 0.000 0.258 93 T C 0.948 175.669 174.700 0.034 0.000 1.031 93 T CA 0.028 62.148 62.100 0.034 0.000 0.925 93 T CB 0.276 69.148 68.868 0.007 0.000 1.036 93 T HN 0.718 nan 8.240 nan 0.000 0.544 94 G N 1.335 110.160 108.800 0.042 0.000 2.356 94 G HA2 0.396 4.356 3.960 -0.000 0.000 0.288 94 G HA3 0.396 4.356 3.960 -0.000 0.000 0.288 94 G C -3.343 171.582 174.900 0.042 0.000 1.302 94 G CA -1.099 44.025 45.100 0.041 0.000 0.887 94 G HN 0.036 nan 8.290 nan 0.000 0.521 95 P HA 0.399 nan 4.420 nan 0.000 0.268 95 P C 1.017 178.330 177.300 0.022 0.000 1.205 95 P CA 2.013 65.136 63.100 0.037 0.000 0.771 95 P CB 1.022 32.742 31.700 0.033 0.000 0.858 96 G N 2.093 110.907 108.800 0.023 0.000 2.217 96 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.246 96 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.246 96 G C 0.229 175.120 174.900 -0.016 0.000 0.990 96 G CA -0.527 44.580 45.100 0.011 0.000 0.627 96 G HN 0.465 nan 8.290 nan 0.000 0.522 97 I N 1.283 121.835 120.570 -0.031 0.000 2.683 97 I HA 0.225 4.395 4.170 -0.000 0.000 0.286 97 I C 0.533 176.511 176.117 -0.231 0.000 1.175 97 I CA -0.264 60.975 61.300 -0.101 0.000 1.429 97 I CB 0.921 38.878 38.000 -0.072 0.000 1.371 97 I HN 0.169 nan 8.210 nan 0.000 0.569 98 L N 7.412 128.381 121.223 -0.424 0.000 2.265 98 L HA 0.398 4.738 4.340 -0.000 0.000 0.289 98 L C -0.037 176.284 176.870 -0.915 0.000 1.033 98 L CA 0.504 54.898 54.840 -0.745 0.000 0.814 98 L CB 1.191 42.550 42.059 -1.167 0.000 1.203 98 L HN 0.627 nan 8.230 nan 0.000 0.423 99 S N 4.985 120.240 115.700 -0.741 0.000 2.595 99 S HA 0.698 5.168 4.470 -0.000 0.000 0.281 99 S C -0.624 173.957 174.600 -0.032 0.000 1.117 99 S CA -0.870 57.090 58.200 -0.399 0.000 0.873 99 S CB 1.108 63.958 63.200 -0.583 0.000 1.108 99 S HN 0.533 nan 8.310 nan 0.000 0.477 100 M N 2.892 122.711 119.600 0.366 0.000 2.200 100 M HA 0.328 4.807 4.480 -0.000 0.000 0.355 100 M C 0.275 176.918 176.300 0.571 0.000 1.283 100 M CA -0.257 55.289 55.300 0.411 0.000 1.124 100 M CB 0.334 33.078 32.600 0.240 0.000 1.625 100 M HN 0.738 nan 8.290 nan 0.000 0.463 101 A N 4.811 127.936 122.820 0.508 0.000 2.506 101 A HA 0.430 4.750 4.320 -0.000 0.000 0.320 101 A C 0.229 177.997 177.584 0.307 0.000 1.424 101 A CA -0.673 51.631 52.037 0.445 0.000 1.044 101 A CB -0.775 18.401 19.000 0.293 0.000 1.140 101 A HN 0.902 nan 8.150 nan 0.000 0.538 102 N N 1.115 120.025 118.700 0.350 0.000 2.776 102 N HA 0.695 5.434 4.740 -0.000 0.000 0.319 102 N C -0.044 175.546 175.510 0.133 0.000 1.316 102 N CA -0.159 52.993 53.050 0.170 0.000 0.890 102 N CB 1.010 39.564 38.487 0.111 0.000 1.165 102 N HN 0.296 nan 8.380 nan 0.000 0.596 103 A N -1.678 121.181 122.820 0.066 0.000 2.705 103 A HA 0.746 5.065 4.320 -0.000 0.000 0.294 103 A C 0.533 178.133 177.584 0.026 0.000 1.039 103 A CA 0.070 52.136 52.037 0.048 0.000 1.005 103 A CB -1.208 17.809 19.000 0.029 0.000 1.192 103 A HN 1.308 nan 8.150 nan 0.000 0.513 104 G N -0.146 108.663 108.800 0.014 0.000 2.434 104 G HA2 0.104 4.064 3.960 -0.000 0.000 0.671 104 G HA3 0.104 4.064 3.960 -0.000 0.000 0.671 104 G C -3.442 171.456 174.900 -0.003 0.000 1.280 104 G CA -0.750 44.347 45.100 -0.004 0.000 0.975 104 G HN 0.151 nan 8.290 nan 0.000 0.510 105 P HA 0.223 nan 4.420 nan 0.000 0.268 105 P C 0.107 177.418 177.300 0.018 0.000 1.205 105 P CA 0.223 63.349 63.100 0.043 0.000 0.771 105 P CB 0.206 31.941 31.700 0.059 0.000 0.858 106 N N 0.201 118.905 118.700 0.006 0.000 2.699 106 N HA -0.152 4.588 4.740 -0.000 0.000 0.256 106 N C -0.262 175.214 175.510 -0.057 0.000 0.993 106 N CA 1.481 54.505 53.050 -0.043 0.000 0.759 106 N CB -1.747 36.732 38.487 -0.013 0.000 0.906 106 N HN 0.585 nan 8.380 nan 0.000 0.541 107 T N -3.733 110.775 114.554 -0.076 0.000 3.487 107 T HA 0.153 4.503 4.350 -0.000 0.000 0.287 107 T C 0.077 174.711 174.700 -0.110 0.000 1.004 107 T CA -0.698 61.364 62.100 -0.065 0.000 0.977 107 T CB 0.348 69.204 68.868 -0.020 0.000 1.180 107 T HN 0.036 nan 8.240 nan 0.000 0.490 108 N N 1.335 119.863 118.700 -0.287 0.000 2.497 108 N HA 0.435 5.174 4.740 -0.000 0.000 0.268 108 N C 0.754 176.125 175.510 -0.232 0.000 1.171 108 N CA 0.386 53.185 53.050 -0.418 0.000 0.948 108 N CB 1.744 39.530 38.487 -1.168 0.000 1.069 108 N HN 0.603 nan 8.380 nan 0.000 0.460 109 G N 0.366 109.166 108.800 0.001 0.000 2.844 109 G HA2 0.067 4.027 3.960 -0.000 0.000 0.204 109 G HA3 0.067 4.027 3.960 -0.000 0.000 0.204 109 G C 0.609 175.655 174.900 0.244 0.000 1.815 109 G CA 0.077 45.255 45.100 0.130 0.000 0.739 109 G HN 0.525 nan 8.290 nan 0.000 0.807 110 S N -0.966 114.851 115.700 0.195 0.000 2.589 110 S HA 0.296 4.766 4.470 -0.000 0.000 0.235 110 S C 0.678 175.594 174.600 0.528 0.000 1.051 110 S CA -0.134 58.293 58.200 0.378 0.000 0.978 110 S CB 0.255 63.648 63.200 0.323 0.000 0.929 110 S HN 0.386 nan 8.310 nan 0.000 0.523 111 Q N 1.082 121.066 119.800 0.307 0.000 2.340 111 Q HA 0.590 4.930 4.340 -0.000 0.000 0.249 111 Q C -0.846 175.367 176.000 0.354 0.000 0.957 111 Q CA -0.401 55.547 55.803 0.242 0.000 0.882 111 Q CB 0.818 29.618 28.738 0.104 0.000 1.235 111 Q HN 0.630 nan 8.270 nan 0.000 0.439 112 F N -0.348 119.762 119.950 0.266 0.000 2.715 112 F HA 0.801 5.328 4.527 -0.000 0.000 0.318 112 F C -1.393 174.576 175.800 0.281 0.000 1.141 112 F CA -1.674 56.493 58.000 0.277 0.000 0.950 112 F CB 1.124 40.317 39.000 0.322 0.000 1.374 112 F HN 0.447 nan 8.300 nan 0.000 0.477 113 F N -0.277 119.786 119.950 0.188 0.000 2.619 113 F HA 0.804 5.331 4.527 -0.000 0.000 0.308 113 F C -2.064 173.820 175.800 0.139 0.000 1.097 113 F CA -1.836 56.199 58.000 0.058 0.000 0.953 113 F CB 1.450 40.376 39.000 -0.124 0.000 1.287 113 F HN 0.479 nan 8.300 nan 0.000 0.446 114 I N 3.267 123.981 120.570 0.240 0.000 2.359 114 I HA 0.316 4.485 4.170 -0.000 0.000 0.284 114 I C -0.515 175.691 176.117 0.148 0.000 1.018 114 I CA -0.627 60.760 61.300 0.146 0.000 1.173 114 I CB 1.037 39.195 38.000 0.263 0.000 1.326 114 I HN 0.704 nan 8.210 nan 0.000 0.462 115 C N 3.757 123.119 119.300 0.104 0.000 2.662 115 C HA 0.134 4.594 4.460 -0.000 0.000 0.420 115 C C 1.822 176.861 174.990 0.082 0.000 1.314 115 C CA -0.164 58.928 59.018 0.123 0.000 1.963 115 C CB -0.020 27.795 27.740 0.124 0.000 2.686 115 C HN 0.850 nan 8.230 nan 0.000 0.609 116 T N -1.173 113.430 114.554 0.083 0.000 3.129 116 T HA 0.549 4.899 4.350 -0.000 0.000 0.267 116 T C 0.075 174.829 174.700 0.090 0.000 1.018 116 T CA 0.387 62.532 62.100 0.075 0.000 0.903 116 T CB 0.073 68.984 68.868 0.071 0.000 1.067 116 T HN 1.071 nan 8.240 nan 0.000 0.549 117 A N 0.635 123.518 122.820 0.106 0.000 2.536 117 A HA 0.687 5.006 4.320 -0.000 0.000 0.293 117 A C -1.438 176.198 177.584 0.085 0.000 1.119 117 A CA -1.111 50.993 52.037 0.112 0.000 0.654 117 A CB 0.926 20.026 19.000 0.166 0.000 1.291 117 A HN 0.154 nan 8.150 nan 0.000 0.439 118 K N 0.948 121.396 120.400 0.080 0.000 2.276 118 K HA 0.469 4.789 4.320 -0.000 0.000 0.283 118 K C -0.547 176.015 176.600 -0.064 0.000 1.044 118 K CA 0.641 56.951 56.287 0.039 0.000 0.944 118 K CB 0.472 33.014 32.500 0.070 0.000 1.012 118 K HN 0.747 nan 8.250 nan 0.000 0.472 119 T N 0.751 115.136 114.554 -0.283 0.000 3.418 119 T HA 0.236 4.586 4.350 -0.000 0.000 0.315 119 T C 0.050 174.252 174.700 -0.830 0.000 1.447 119 T CA -0.776 60.702 62.100 -1.037 0.000 1.641 119 T CB 0.539 68.868 68.868 -0.898 0.000 0.904 119 T HN 0.477 nan 8.240 nan 0.000 0.640 120 E N 0.693 120.683 120.200 -0.350 0.000 2.347 120 E HA 0.026 4.376 4.350 -0.000 0.000 0.196 120 E C 1.096 177.675 176.600 -0.035 0.000 1.008 120 E CA 0.931 57.290 56.400 -0.068 0.000 0.852 120 E CB -0.285 29.466 29.700 0.085 0.000 0.783 120 E HN 0.984 nan 8.360 nan 0.000 0.505 121 W N -0.063 121.248 121.300 0.019 0.000 2.825 121 W HA 0.084 4.744 4.660 -0.000 0.000 0.243 121 W C 0.827 177.349 176.519 0.005 0.000 1.293 121 W CA 0.247 57.594 57.345 0.003 0.000 1.403 121 W CB -0.356 29.096 29.460 -0.014 0.000 1.134 121 W HN -0.059 nan 8.180 nan 0.000 0.666 122 L N 0.874 121.865 121.223 -0.386 0.000 2.529 122 L HA 0.101 4.440 4.340 -0.000 0.000 0.223 122 L C 0.289 177.162 176.870 0.004 0.000 1.113 122 L CA -0.086 54.594 54.840 -0.267 0.000 0.861 122 L CB -0.692 40.805 42.059 -0.937 0.000 1.012 122 L HN -0.238 nan 8.230 nan 0.000 0.461 123 D N 1.324 121.771 120.400 0.079 0.000 2.487 123 D HA 0.211 4.851 4.640 -0.000 0.000 0.243 123 D C 1.309 177.573 176.300 -0.060 0.000 1.154 123 D CA 1.322 55.418 54.000 0.160 0.000 0.876 123 D CB 0.952 41.825 40.800 0.120 0.000 1.161 123 D HN 0.283 nan 8.370 nan 0.000 0.478 124 G N 2.248 110.888 108.800 -0.266 0.000 2.179 124 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.260 124 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.260 124 G C 1.102 175.206 174.900 -1.327 0.000 0.977 124 G CA 0.543 45.064 45.100 -0.965 0.000 0.641 124 G HN 0.522 nan 8.290 nan 0.000 0.533 125 K N -0.812 119.241 120.400 -0.579 0.000 2.344 125 K HA 0.178 4.498 4.320 -0.000 0.000 0.200 125 K C 0.395 176.903 176.600 -0.153 0.000 1.132 125 K CA 0.246 56.337 56.287 -0.326 0.000 0.935 125 K CB 0.467 32.878 32.500 -0.147 0.000 1.089 125 K HN 0.530 nan 8.250 nan 0.000 0.496 126 H N 0.538 119.843 119.070 0.392 0.000 2.572 126 H HA 0.260 4.815 4.556 -0.000 0.000 0.359 126 H C -0.738 174.966 175.328 0.627 0.000 1.134 126 H CA -0.786 55.599 56.048 0.562 0.000 1.187 126 H CB 2.325 32.444 29.762 0.594 0.000 1.597 126 H HN -0.233 nan 8.280 nan 0.000 0.524 127 V N 3.767 123.985 119.914 0.506 0.000 2.427 127 V HA 0.022 4.141 4.120 -0.000 0.000 0.268 127 V C 0.528 176.784 176.094 0.270 0.000 1.046 127 V CA -0.410 62.047 62.300 0.262 0.000 0.970 127 V CB 0.903 32.739 31.823 0.023 0.000 1.001 127 V HN 0.408 nan 8.190 nan 0.000 0.476 128 V N 6.980 126.979 119.914 0.142 0.000 2.498 128 V HA 0.311 4.431 4.120 -0.000 0.000 0.279 128 V C 0.470 176.677 176.094 0.189 0.000 1.048 128 V CA 0.147 62.448 62.300 0.003 0.000 0.967 128 V CB 1.033 32.721 31.823 -0.225 0.000 0.988 128 V HN 0.945 nan 8.190 nan 0.000 0.473 129 F N 1.887 121.825 119.950 -0.020 0.000 2.974 129 F HA 0.791 5.318 4.527 -0.000 0.000 0.357 129 F C 0.409 176.093 175.800 -0.194 0.000 1.114 129 F CA 0.048 58.053 58.000 0.009 0.000 1.099 129 F CB 0.051 39.016 39.000 -0.058 0.000 1.205 129 F HN 0.572 nan 8.300 nan 0.000 0.535 130 G N 0.517 108.826 108.800 -0.818 0.000 2.554 130 G HA2 0.543 4.503 3.960 -0.000 0.000 0.306 130 G HA3 0.543 4.503 3.960 -0.000 0.000 0.306 130 G C -2.221 172.290 174.900 -0.647 0.000 1.320 130 G CA -0.983 43.423 45.100 -1.157 0.000 0.800 130 G HN 0.212 nan 8.290 nan 0.000 0.481 131 K N -0.331 119.749 120.400 -0.533 0.000 2.557 131 K HA 0.481 4.801 4.320 -0.000 0.000 0.261 131 K C -0.882 175.671 176.600 -0.078 0.000 0.932 131 K CA -0.661 55.530 56.287 -0.160 0.000 0.829 131 K CB 2.818 35.367 32.500 0.080 0.000 1.358 131 K HN 0.390 nan 8.250 nan 0.000 0.430 132 V N 4.989 124.889 119.914 -0.023 0.000 2.557 132 V HA -0.072 4.048 4.120 -0.000 0.000 0.301 132 V C 1.449 177.451 176.094 -0.154 0.000 1.026 132 V CA 0.908 63.114 62.300 -0.156 0.000 1.137 132 V CB 1.009 32.728 31.823 -0.172 0.000 0.917 132 V HN 0.788 nan 8.190 nan 0.000 0.484 133 K N 4.179 124.456 120.400 -0.205 0.000 2.141 133 K HA 0.184 4.504 4.320 -0.000 0.000 0.202 133 K C 0.437 176.963 176.600 -0.125 0.000 1.045 133 K CA 0.676 56.888 56.287 -0.124 0.000 0.971 133 K CB 0.484 32.926 32.500 -0.098 0.000 0.795 133 K HN 0.805 nan 8.250 nan 0.000 0.459 134 E N -1.745 118.350 120.200 -0.174 0.000 2.408 134 E HA 0.325 4.674 4.350 -0.000 0.000 0.275 134 E C -0.777 175.712 176.600 -0.184 0.000 0.935 134 E CA -0.154 56.162 56.400 -0.140 0.000 0.775 134 E CB 2.047 31.688 29.700 -0.098 0.000 1.277 134 E HN 0.370 nan 8.360 nan 0.000 0.455 135 G N 1.156 109.878 108.800 -0.131 0.000 2.131 135 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.223 135 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.223 135 G C 0.603 175.433 174.900 -0.117 0.000 0.990 135 G CA 0.457 45.485 45.100 -0.120 0.000 0.671 135 G HN 0.464 nan 8.290 nan 0.000 0.521 136 M N 1.940 121.477 119.600 -0.105 0.000 2.435 136 M HA -0.009 4.471 4.480 -0.000 0.000 0.262 136 M C 2.319 178.590 176.300 -0.047 0.000 1.065 136 M CA 2.173 57.428 55.300 -0.075 0.000 1.076 136 M CB -0.445 32.120 32.600 -0.058 0.000 1.403 136 M HN 0.567 nan 8.290 nan 0.000 0.454 137 N N 0.272 118.948 118.700 -0.041 0.000 2.309 137 N HA -0.161 4.579 4.740 -0.000 0.000 0.182 137 N C 1.378 176.875 175.510 -0.020 0.000 1.018 137 N CA 1.412 54.446 53.050 -0.027 0.000 0.876 137 N CB -0.540 37.934 38.487 -0.022 0.000 0.972 137 N HN 0.353 nan 8.380 nan 0.000 0.434 138 I N 1.246 121.803 120.570 -0.022 0.000 2.252 138 I HA -0.123 4.047 4.170 -0.000 0.000 0.245 138 I C 2.411 178.521 176.117 -0.010 0.000 1.102 138 I CA 0.513 61.812 61.300 -0.002 0.000 1.385 138 I CB -1.159 36.845 38.000 0.007 0.000 1.064 138 I HN -0.030 nan 8.210 nan 0.000 0.414 139 V N 0.863 120.761 119.914 -0.027 0.000 2.427 139 V HA -0.214 3.905 4.120 -0.000 0.000 0.248 139 V C 2.405 178.483 176.094 -0.028 0.000 1.051 139 V CA 1.460 63.742 62.300 -0.030 0.000 1.048 139 V CB -0.708 31.109 31.823 -0.009 0.000 0.666 139 V HN 0.390 nan 8.190 nan 0.000 0.456 140 E N 0.316 120.501 120.200 -0.025 0.000 2.150 140 E HA -0.147 4.202 4.350 -0.000 0.000 0.193 140 E C 2.284 178.855 176.600 -0.049 0.000 0.985 140 E CA 1.247 57.629 56.400 -0.030 0.000 0.814 140 E CB -0.297 29.387 29.700 -0.026 0.000 0.752 140 E HN 0.617 nan 8.360 nan 0.000 0.466 141 A N 1.539 124.338 122.820 -0.036 0.000 1.897 141 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 141 A C 2.260 179.811 177.584 -0.056 0.000 1.181 141 A CA 1.363 53.371 52.037 -0.049 0.000 0.620 141 A CB -0.531 18.478 19.000 0.016 0.000 0.821 141 A HN 0.295 nan 8.150 nan 0.000 0.443 142 M N -1.213 118.402 119.600 0.024 0.000 2.296 142 M HA -0.044 4.436 4.480 -0.000 0.000 0.265 142 M C 1.686 178.017 176.300 0.053 0.000 1.064 142 M CA 2.173 57.543 55.300 0.117 0.000 1.109 142 M CB -0.836 31.771 32.600 0.011 0.000 1.396 142 M HN 0.450 nan 8.290 nan 0.000 0.430 143 E N 1.358 121.538 120.200 -0.033 0.000 2.209 143 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 143 E C 2.050 178.600 176.600 -0.083 0.000 0.993 143 E CA 0.998 57.379 56.400 -0.032 0.000 0.819 143 E CB 0.066 29.749 29.700 -0.028 0.000 0.745 143 E HN 0.566 nan 8.360 nan 0.000 0.477 144 R N -0.772 119.583 120.500 -0.241 0.000 2.189 144 R HA -0.084 4.256 4.340 -0.000 0.000 0.218 144 R C 1.242 177.311 176.300 -0.384 0.000 1.074 144 R CA 0.821 56.697 56.100 -0.374 0.000 0.991 144 R CB -0.010 29.950 30.300 -0.566 0.000 0.883 144 R HN 0.221 nan 8.270 nan 0.000 0.457 145 F N -0.128 119.829 119.950 0.011 0.000 2.765 145 F HA 0.231 4.757 4.527 -0.000 0.000 0.302 145 F C 1.609 177.423 175.800 0.024 0.000 1.111 145 F CA -0.302 57.709 58.000 0.018 0.000 1.359 145 F CB -0.240 38.772 39.000 0.020 0.000 1.097 145 F HN -0.075 nan 8.300 nan 0.000 0.577 146 G N -0.442 108.443 108.800 0.142 0.000 2.588 146 G HA2 0.499 4.459 3.960 -0.000 0.000 0.281 146 G HA3 0.499 4.459 3.960 -0.000 0.000 0.281 146 G C -0.399 174.548 174.900 0.080 0.000 1.236 146 G CA -0.203 44.960 45.100 0.105 0.000 0.969 146 G HN 0.154 nan 8.290 nan 0.000 0.504 147 S N -2.224 113.520 115.700 0.073 0.000 2.720 147 S HA 0.348 4.818 4.470 -0.000 0.000 0.287 147 S C 1.261 175.897 174.600 0.059 0.000 1.168 147 S CA -0.646 57.590 58.200 0.060 0.000 0.832 147 S CB 1.959 65.194 63.200 0.058 0.000 1.166 147 S HN 0.741 nan 8.310 nan 0.000 0.493 148 R N 1.797 122.324 120.500 0.045 0.000 2.083 148 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 148 R C 1.344 177.670 176.300 0.045 0.000 1.137 148 R CA 2.431 58.554 56.100 0.037 0.000 0.951 148 R CB -0.424 29.886 30.300 0.017 0.000 0.851 148 R HN 0.705 nan 8.270 nan 0.000 0.434 149 N N -0.790 117.936 118.700 0.043 0.000 2.398 149 N HA 0.030 4.770 4.740 -0.000 0.000 0.188 149 N C 0.962 176.508 175.510 0.060 0.000 1.122 149 N CA 1.081 54.158 53.050 0.045 0.000 0.866 149 N CB 0.818 39.327 38.487 0.036 0.000 0.970 149 N HN 0.491 nan 8.380 nan 0.000 0.462 150 G N 0.382 109.222 108.800 0.066 0.000 2.213 150 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.236 150 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.236 150 G C -0.055 174.882 174.900 0.062 0.000 0.991 150 G CA 0.155 45.294 45.100 0.064 0.000 0.629 150 G HN 0.570 nan 8.290 nan 0.000 0.517 151 K N 1.959 122.399 120.400 0.067 0.000 2.436 151 K HA 0.434 4.754 4.320 -0.000 0.000 0.275 151 K C 0.924 177.574 176.600 0.084 0.000 0.999 151 K CA 0.749 57.081 56.287 0.074 0.000 0.980 151 K CB 0.234 32.773 32.500 0.066 0.000 0.919 151 K HN 0.374 nan 8.250 nan 0.000 0.484 152 T N -0.114 114.495 114.554 0.092 0.000 2.829 152 T HA 0.159 4.509 4.350 -0.000 0.000 0.282 152 T C 0.988 175.745 174.700 0.094 0.000 0.990 152 T CA -0.583 61.583 62.100 0.109 0.000 1.028 152 T CB 1.647 70.583 68.868 0.113 0.000 0.951 152 T HN 0.549 nan 8.240 nan 0.000 0.460 153 S N 1.708 117.484 115.700 0.127 0.000 2.496 153 S HA 0.190 4.660 4.470 -0.000 0.000 0.224 153 S C 0.536 175.154 174.600 0.029 0.000 0.996 153 S CA 0.019 58.280 58.200 0.102 0.000 0.927 153 S CB -0.299 63.001 63.200 0.167 0.000 0.774 153 S HN 0.754 nan 8.310 nan 0.000 0.524 154 K N 0.472 120.842 120.400 -0.050 0.000 2.512 154 K HA 0.457 4.777 4.320 -0.000 0.000 0.263 154 K C -1.423 175.097 176.600 -0.132 0.000 0.966 154 K CA -0.951 55.233 56.287 -0.172 0.000 0.851 154 K CB 1.569 33.797 32.500 -0.453 0.000 1.395 154 K HN -0.117 nan 8.250 nan 0.000 0.440 155 K N 2.438 122.778 120.400 -0.099 0.000 2.383 155 K HA 0.160 4.480 4.320 -0.000 0.000 0.286 155 K C -0.650 175.926 176.600 -0.040 0.000 1.051 155 K CA 0.081 56.346 56.287 -0.037 0.000 0.974 155 K CB 0.261 32.747 32.500 -0.024 0.000 0.968 155 K HN 0.387 nan 8.250 nan 0.000 0.475 156 I N 5.586 126.182 120.570 0.044 0.000 2.390 156 I HA 0.179 4.349 4.170 -0.000 0.000 0.283 156 I C 0.025 176.259 176.117 0.195 0.000 1.016 156 I CA -0.519 60.838 61.300 0.096 0.000 1.151 156 I CB 0.549 38.627 38.000 0.129 0.000 1.293 156 I HN 0.734 nan 8.210 nan 0.000 0.458 157 T N 3.506 118.149 114.554 0.149 0.000 2.940 157 T HA 0.671 5.021 4.350 -0.000 0.000 0.288 157 T C 0.051 174.856 174.700 0.173 0.000 1.033 157 T CA -0.741 61.456 62.100 0.161 0.000 1.033 157 T CB 2.326 71.247 68.868 0.089 0.000 1.079 157 T HN 0.289 nan 8.240 nan 0.000 0.496 158 I N 2.491 123.128 120.570 0.111 0.000 2.260 158 I HA 0.276 4.446 4.170 -0.000 0.000 0.297 158 I C 1.506 177.639 176.117 0.027 0.000 1.143 158 I CA -0.666 60.642 61.300 0.014 0.000 1.271 158 I CB 0.513 38.373 38.000 -0.234 0.000 1.461 158 I HN 0.971 nan 8.210 nan 0.000 0.530 159 A N 4.299 127.166 122.820 0.078 0.000 2.016 159 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 159 A C 0.666 178.293 177.584 0.072 0.000 1.162 159 A CA 1.186 53.266 52.037 0.071 0.000 0.662 159 A CB -0.018 19.035 19.000 0.088 0.000 0.812 159 A HN 0.644 nan 8.150 nan 0.000 0.450 160 D N -3.187 117.273 120.400 0.100 0.000 2.622 160 D HA 0.526 5.165 4.640 -0.000 0.000 0.255 160 D C -1.458 174.876 176.300 0.056 0.000 1.246 160 D CA 0.237 54.301 54.000 0.107 0.000 0.795 160 D CB 1.841 42.773 40.800 0.219 0.000 1.369 160 D HN 0.487 nan 8.370 nan 0.000 0.425 161 C N -0.027 119.179 119.300 -0.157 0.000 3.303 161 C HA 1.069 5.529 4.460 -0.000 0.000 0.340 161 C C -0.022 174.490 174.990 -0.797 0.000 1.274 161 C CA -0.301 58.366 59.018 -0.585 0.000 1.234 161 C CB 1.118 28.759 27.740 -0.164 0.000 1.532 161 C HN 0.834 nan 8.230 nan 0.000 0.483 162 G N 0.189 108.247 108.800 -1.237 0.000 2.430 162 G HA2 0.541 4.501 3.960 -0.000 0.000 0.300 162 G HA3 0.541 4.501 3.960 -0.000 0.000 0.300 162 G C -2.383 172.430 174.900 -0.145 0.000 1.330 162 G CA -0.522 44.305 45.100 -0.455 0.000 0.813 162 G HN 1.079 nan 8.290 nan 0.000 0.487 163 Q N -0.554 119.300 119.800 0.090 0.000 2.241 163 Q HA 0.621 4.961 4.340 -0.000 0.000 0.254 163 Q C 0.318 176.463 176.000 0.242 0.000 0.917 163 Q CA -0.649 55.240 55.803 0.144 0.000 0.919 163 Q CB 1.379 30.158 28.738 0.068 0.000 1.237 163 Q HN 0.449 nan 8.270 nan 0.000 0.434 164 L N 1.738 123.093 121.223 0.221 0.000 2.269 164 L HA 0.270 4.610 4.340 -0.000 0.000 0.200 164 L C 0.293 177.211 176.870 0.081 0.000 1.069 164 L CA 0.629 55.556 54.840 0.144 0.000 0.804 164 L CB 0.287 42.416 42.059 0.118 0.000 0.987 164 L HN 0.672 nan 8.230 nan 0.000 0.468 165 E N 0.000 120.243 120.200 0.072 0.000 2.725 165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 165 E CA 0.000 56.428 56.400 0.046 0.000 0.976 165 E CB 0.000 29.721 29.700 0.035 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440