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 2cwd_1_C DATA FIRST_RESID 4 DATA SEQUENCE PVRVLFVCLG NICRSPMAEG IFRKLLKERG LEDRFEVDSA GTGAWHVGEP DATA SEQUENCE MDPRARRVLE EEGAYFPHVA RRLTREDVLA YDHILVMDRE NLEEVLRRFP DATA SEQUENCE EARGKVRLVL EELGGGEVQD PYYGDLEDFR EVYWTLEAAL QAFLDRHG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.216 177.300 -0.139 0.000 1.155 4 P CA 0.000 63.005 63.100 -0.158 0.000 0.800 4 P CB 0.000 31.645 31.700 -0.092 0.000 0.726 5 V N 3.141 122.922 119.914 -0.222 0.000 2.521 5 V HA 0.232 4.353 4.120 0.002 0.000 0.286 5 V C 0.948 177.158 176.094 0.193 0.000 1.034 5 V CA -0.090 62.204 62.300 -0.010 0.000 1.045 5 V CB 0.134 31.999 31.823 0.070 0.000 0.974 5 V HN 0.392 nan 8.190 nan 0.000 0.480 6 R N 3.911 124.484 120.500 0.122 0.000 2.294 6 R HA 0.649 4.990 4.340 0.002 0.000 0.319 6 R C -1.184 175.273 176.300 0.261 0.000 0.984 6 R CA -0.596 55.588 56.100 0.140 0.000 0.861 6 R CB 1.738 31.933 30.300 -0.175 0.000 1.104 6 R HN 0.493 nan 8.270 nan 0.000 0.451 7 V N 4.788 124.820 119.914 0.197 0.000 2.495 7 V HA 0.365 4.486 4.120 0.002 0.000 0.298 7 V C -0.787 175.033 176.094 -0.457 0.000 1.031 7 V CA -0.897 61.270 62.300 -0.221 0.000 0.871 7 V CB 1.808 33.181 31.823 -0.750 0.000 0.988 7 V HN 0.500 nan 8.190 nan 0.000 0.432 8 L N 5.554 126.376 121.223 -0.668 0.000 2.349 8 L HA 0.683 5.024 4.340 0.002 0.000 0.278 8 L C -1.115 175.331 176.870 -0.707 0.000 0.996 8 L CA 0.059 54.418 54.840 -0.803 0.000 0.825 8 L CB 1.230 42.678 42.059 -1.018 0.000 1.243 8 L HN 0.436 nan 8.230 nan 0.000 0.412 9 F N 4.624 124.369 119.950 -0.342 0.000 2.394 9 F HA 0.663 5.191 4.527 0.002 0.000 0.340 9 F C 0.117 175.804 175.800 -0.188 0.000 1.105 9 F CA -0.453 57.388 58.000 -0.265 0.000 1.124 9 F CB 1.667 40.507 39.000 -0.267 0.000 1.145 9 F HN 0.131 nan 8.300 nan 0.000 0.505 10 V N 2.781 122.717 119.914 0.035 0.000 2.760 10 V HA 0.603 4.725 4.120 0.002 0.000 0.309 10 V C -0.305 175.805 176.094 0.026 0.000 1.077 10 V CA -0.865 61.441 62.300 0.011 0.000 0.910 10 V CB 1.629 33.440 31.823 -0.021 0.000 1.008 10 V HN 1.103 nan 8.190 nan 0.000 0.424 11 C N 3.390 122.707 119.300 0.029 0.000 3.312 11 C HA 0.734 5.195 4.460 0.002 0.000 0.368 11 C C 1.027 176.040 174.990 0.039 0.000 2.465 11 C CA -0.432 58.600 59.018 0.024 0.000 1.359 11 C CB 0.903 28.648 27.740 0.009 0.000 2.896 11 C HN 0.733 nan 8.230 nan 0.000 0.470 12 L N 1.831 123.074 121.223 0.035 0.000 2.022 12 L HA 0.371 4.712 4.340 0.002 0.000 0.204 12 L C 2.240 179.164 176.870 0.091 0.000 1.076 12 L CA 2.802 57.671 54.840 0.048 0.000 0.749 12 L CB -1.198 40.876 42.059 0.025 0.000 0.903 12 L HN 0.980 nan 8.230 nan 0.000 0.439 13 G N -1.827 107.043 108.800 0.115 0.000 2.838 13 G HA2 -0.107 3.855 3.960 0.002 0.000 0.210 13 G HA3 -0.107 3.855 3.960 0.002 0.000 0.210 13 G C 0.711 175.733 174.900 0.203 0.000 1.153 13 G CA 0.408 45.662 45.100 0.258 0.000 0.778 13 G HN 0.662 nan 8.290 nan 0.000 0.539 14 N N -0.373 118.398 118.700 0.119 0.000 2.776 14 N HA -0.186 4.555 4.740 0.002 0.000 0.249 14 N C 1.065 176.664 175.510 0.147 0.000 1.111 14 N CA 0.748 53.876 53.050 0.130 0.000 0.711 14 N CB -0.810 37.790 38.487 0.189 0.000 1.065 14 N HN 0.596 nan 8.380 nan 0.000 0.556 15 I N -5.250 115.349 120.570 0.048 0.000 4.327 15 I HA 0.294 4.465 4.170 0.002 0.000 0.331 15 I C 1.170 177.318 176.117 0.052 0.000 1.348 15 I CA -0.484 60.833 61.300 0.028 0.000 1.152 15 I CB 0.285 38.208 38.000 -0.129 0.000 1.151 15 I HN 0.094 nan 8.210 nan 0.000 0.410 16 C N 0.918 120.255 119.300 0.062 0.000 3.206 16 C HA 0.328 4.790 4.460 0.002 0.000 0.150 16 C C 2.565 177.583 174.990 0.046 0.000 2.574 16 C CA 0.076 59.180 59.018 0.143 0.000 1.004 16 C CB -0.226 27.623 27.740 0.182 0.000 1.377 16 C HN 0.309 nan 8.230 nan 0.000 0.699 17 R N 2.307 122.795 120.500 -0.020 0.000 2.070 17 R HA -0.140 4.202 4.340 0.002 0.000 0.232 17 R C 2.352 178.584 176.300 -0.113 0.000 1.138 17 R CA 2.212 58.267 56.100 -0.075 0.000 0.936 17 R CB -0.624 29.627 30.300 -0.081 0.000 0.839 17 R HN 0.739 nan 8.270 nan 0.000 0.429 18 S N 0.758 116.408 115.700 -0.082 0.000 2.368 18 S HA -0.033 4.438 4.470 0.002 0.000 0.225 18 S C -0.793 173.721 174.600 -0.144 0.000 1.030 18 S CA 0.955 59.103 58.200 -0.087 0.000 0.999 18 S CB -1.158 62.044 63.200 0.003 0.000 0.844 18 S HN 0.195 nan 8.310 nan 0.000 0.459 19 P HA -0.003 nan 4.420 nan 0.000 0.219 19 P C 1.580 178.857 177.300 -0.039 0.000 1.150 19 P CA 1.006 63.946 63.100 -0.268 0.000 0.814 19 P CB -0.186 31.101 31.700 -0.688 0.000 0.787 20 M N -0.436 119.119 119.600 -0.075 0.000 2.175 20 M HA -0.068 4.414 4.480 0.002 0.000 0.264 20 M C 2.369 178.543 176.300 -0.211 0.000 1.063 20 M CA 1.851 57.128 55.300 -0.038 0.000 1.119 20 M CB -0.778 31.816 32.600 -0.009 0.000 1.377 20 M HN -0.078 nan 8.290 nan 0.000 0.415 21 A N 0.127 122.698 122.820 -0.414 0.000 1.877 21 A HA -0.215 4.106 4.320 0.002 0.000 0.216 21 A C 1.982 179.081 177.584 -0.807 0.000 1.186 21 A CA 1.934 53.465 52.037 -0.845 0.000 0.620 21 A CB -0.785 17.347 19.000 -1.446 0.000 0.822 21 A HN 0.555 nan 8.150 nan 0.000 0.443 22 E N -0.492 119.412 120.200 -0.493 0.000 2.085 22 E HA -0.140 4.211 4.350 0.002 0.000 0.194 22 E C 2.085 178.476 176.600 -0.349 0.000 0.994 22 E CA 1.115 57.371 56.400 -0.241 0.000 0.801 22 E CB -0.451 29.159 29.700 -0.150 0.000 0.743 22 E HN 0.510 nan 8.360 nan 0.000 0.453 23 G N 1.407 110.071 108.800 -0.226 0.000 2.446 23 G HA2 -0.267 3.694 3.960 0.002 0.000 0.217 23 G HA3 -0.267 3.694 3.960 0.002 0.000 0.217 23 G C 1.609 176.457 174.900 -0.086 0.000 1.168 23 G CA 1.079 46.122 45.100 -0.095 0.000 0.771 23 G HN 0.270 nan 8.290 nan 0.000 0.551 24 I N -0.601 119.891 120.570 -0.130 0.000 2.226 24 I HA -0.123 4.048 4.170 0.002 0.000 0.245 24 I C 2.431 178.484 176.117 -0.107 0.000 1.100 24 I CA 0.865 62.059 61.300 -0.176 0.000 1.374 24 I CB -0.255 37.508 38.000 -0.394 0.000 1.057 24 I HN 0.124 nan 8.210 nan 0.000 0.413 25 F N 1.802 121.599 119.950 -0.254 0.000 2.102 25 F HA -0.212 4.317 4.527 0.003 0.000 0.298 25 F C 2.712 178.434 175.800 -0.130 0.000 1.105 25 F CA 1.672 59.577 58.000 -0.158 0.000 1.239 25 F CB -0.301 38.672 39.000 -0.044 0.000 0.991 25 F HN -0.140 nan 8.300 nan 0.000 0.474 26 R N 0.082 120.554 120.500 -0.047 0.000 2.091 26 R HA -0.213 4.128 4.340 0.002 0.000 0.238 26 R C 2.351 178.583 176.300 -0.114 0.000 1.136 26 R CA 1.826 57.859 56.100 -0.112 0.000 0.959 26 R CB -0.478 29.698 30.300 -0.207 0.000 0.856 26 R HN 0.261 nan 8.270 nan 0.000 0.437 27 K N 1.150 121.496 120.400 -0.091 0.000 2.026 27 K HA -0.140 4.182 4.320 0.002 0.000 0.208 27 K C 2.044 178.593 176.600 -0.086 0.000 1.048 27 K CA 1.284 57.539 56.287 -0.053 0.000 0.929 27 K CB -0.074 32.420 32.500 -0.010 0.000 0.713 27 K HN 0.123 nan 8.250 nan 0.000 0.439 28 L N 1.027 122.160 121.223 -0.149 0.000 2.046 28 L HA -0.187 4.154 4.340 0.002 0.000 0.208 28 L C 2.473 179.215 176.870 -0.213 0.000 1.077 28 L CA 0.964 55.696 54.840 -0.181 0.000 0.747 28 L CB -0.478 41.435 42.059 -0.243 0.000 0.896 28 L HN 0.243 nan 8.230 nan 0.000 0.432 29 L N -0.271 120.771 121.223 -0.302 0.000 2.046 29 L HA -0.234 4.108 4.340 0.002 0.000 0.208 29 L C 2.686 179.503 176.870 -0.088 0.000 1.077 29 L CA 1.450 56.156 54.840 -0.224 0.000 0.747 29 L CB -0.512 41.419 42.059 -0.213 0.000 0.896 29 L HN 0.241 nan 8.230 nan 0.000 0.432 30 K N 0.098 120.456 120.400 -0.071 0.000 2.002 30 K HA -0.185 4.136 4.320 0.002 0.000 0.209 30 K C 2.036 178.624 176.600 -0.020 0.000 1.048 30 K CA 1.552 57.822 56.287 -0.028 0.000 0.930 30 K CB -0.141 32.349 32.500 -0.017 0.000 0.714 30 K HN 0.332 nan 8.250 nan 0.000 0.438 31 E N 0.369 120.553 120.200 -0.027 0.000 2.110 31 E HA -0.161 4.191 4.350 0.002 0.000 0.193 31 E C 1.878 178.471 176.600 -0.012 0.000 0.988 31 E CA 0.924 57.316 56.400 -0.013 0.000 0.804 31 E CB 0.054 29.748 29.700 -0.009 0.000 0.745 31 E HN 0.210 nan 8.360 nan 0.000 0.458 32 R N -0.317 120.166 120.500 -0.027 0.000 2.310 32 R HA 0.056 4.397 4.340 0.002 0.000 0.202 32 R C 0.768 177.071 176.300 0.005 0.000 0.933 32 R CA 0.497 56.589 56.100 -0.015 0.000 1.054 32 R CB 0.429 30.709 30.300 -0.033 0.000 0.985 32 R HN 0.172 nan 8.270 nan 0.000 0.489 33 G N 1.694 110.497 108.800 0.005 0.000 2.298 33 G HA2 -0.235 3.727 3.960 0.002 0.000 0.287 33 G HA3 -0.235 3.727 3.960 0.002 0.000 0.287 33 G C 0.224 175.150 174.900 0.043 0.000 1.075 33 G CA -0.061 45.052 45.100 0.020 0.000 0.960 33 G HN 0.330 nan 8.290 nan 0.000 0.502 34 L N -1.050 120.207 121.223 0.057 0.000 3.069 34 L HA 0.263 4.605 4.340 0.002 0.000 0.271 34 L C 1.976 178.945 176.870 0.164 0.000 1.201 34 L CA -0.181 54.742 54.840 0.139 0.000 1.015 34 L CB 0.169 42.355 42.059 0.211 0.000 1.371 34 L HN 0.312 nan 8.230 nan 0.000 0.574 35 E N 1.211 121.463 120.200 0.087 0.000 2.209 35 E HA -0.236 4.115 4.350 0.002 0.000 0.196 35 E C 1.115 177.767 176.600 0.086 0.000 0.993 35 E CA 1.551 58.002 56.400 0.085 0.000 0.819 35 E CB 0.089 29.816 29.700 0.046 0.000 0.745 35 E HN 0.587 nan 8.360 nan 0.000 0.477 36 D N -0.227 120.210 120.400 0.061 0.000 2.349 36 D HA -0.088 4.554 4.640 0.002 0.000 0.215 36 D C 1.396 177.691 176.300 -0.008 0.000 1.016 36 D CA 0.337 54.352 54.000 0.026 0.000 0.870 36 D CB -0.069 40.737 40.800 0.011 0.000 0.917 36 D HN 0.081 nan 8.370 nan 0.000 0.524 37 R N -1.173 119.325 120.500 -0.002 0.000 2.397 37 R HA 0.279 4.621 4.340 0.002 0.000 0.241 37 R C -0.428 175.580 176.300 -0.487 0.000 0.914 37 R CA -0.012 55.956 56.100 -0.220 0.000 1.071 37 R CB 0.623 30.778 30.300 -0.242 0.000 1.116 37 R HN 0.062 nan 8.270 nan 0.000 0.524 38 F N -0.124 119.881 119.950 0.091 0.000 2.631 38 F HA 0.367 4.896 4.527 0.002 0.000 0.308 38 F C -0.379 175.506 175.800 0.141 0.000 1.097 38 F CA -0.938 57.157 58.000 0.158 0.000 0.952 38 F CB 2.202 41.360 39.000 0.262 0.000 1.307 38 F HN -0.283 nan 8.300 nan 0.000 0.450 39 E N 1.019 121.436 120.200 0.362 0.000 2.266 39 E HA 0.730 5.081 4.350 0.002 0.000 0.268 39 E C -1.660 175.113 176.600 0.287 0.000 0.879 39 E CA -0.944 55.600 56.400 0.240 0.000 0.762 39 E CB 3.358 33.126 29.700 0.113 0.000 1.199 39 E HN 0.376 nan 8.360 nan 0.000 0.422 40 V N 1.788 121.843 119.914 0.236 0.000 3.114 40 V HA 0.649 4.771 4.120 0.002 0.000 0.308 40 V C -1.735 174.427 176.094 0.114 0.000 1.168 40 V CA -0.269 62.122 62.300 0.152 0.000 1.015 40 V CB 2.411 34.344 31.823 0.184 0.000 1.050 40 V HN 0.835 nan 8.190 nan 0.000 0.433 41 D N 0.945 121.347 120.400 0.003 0.000 2.738 41 D HA 0.673 5.314 4.640 0.002 0.000 0.308 41 D C -1.472 174.795 176.300 -0.054 0.000 1.311 41 D CA 0.451 54.456 54.000 0.009 0.000 0.799 41 D CB 2.265 43.088 40.800 0.038 0.000 1.332 41 D HN 1.014 nan 8.370 nan 0.000 0.441 42 S N -0.330 115.389 115.700 0.032 0.000 2.556 42 S HA 0.990 5.462 4.470 0.002 0.000 0.271 42 S C -1.155 173.482 174.600 0.062 0.000 1.135 42 S CA -0.417 57.806 58.200 0.038 0.000 0.858 42 S CB 1.790 65.046 63.200 0.094 0.000 1.114 42 S HN 0.929 nan 8.310 nan 0.000 0.468 43 A N 0.642 123.473 122.820 0.019 0.000 2.609 43 A HA 0.979 5.301 4.320 0.002 0.000 0.291 43 A C -0.189 177.427 177.584 0.053 0.000 1.096 43 A CA -0.496 51.566 52.037 0.041 0.000 0.684 43 A CB 1.147 20.134 19.000 -0.023 0.000 1.282 43 A HN 1.699 nan 8.150 nan 0.000 0.412 44 G N -1.092 107.756 108.800 0.079 0.000 2.453 44 G HA2 0.502 4.464 3.960 0.002 0.000 0.323 44 G HA3 0.502 4.464 3.960 0.002 0.000 0.323 44 G C 0.734 175.689 174.900 0.092 0.000 1.198 44 G CA 0.410 45.562 45.100 0.087 0.000 0.959 44 G HN 1.389 nan 8.290 nan 0.000 0.482 45 T N -0.886 113.722 114.554 0.090 0.000 2.951 45 T HA 0.163 4.514 4.350 0.002 0.000 0.268 45 T C 1.304 176.059 174.700 0.091 0.000 1.073 45 T CA 0.953 63.115 62.100 0.104 0.000 1.134 45 T CB -0.110 68.806 68.868 0.080 0.000 0.884 45 T HN 0.725 nan 8.240 nan 0.000 0.479 46 G N -0.412 108.439 108.800 0.086 0.000 2.511 46 G HA2 0.606 4.567 3.960 0.002 0.000 0.316 46 G HA3 0.606 4.567 3.960 0.002 0.000 0.316 46 G C 0.429 175.393 174.900 0.107 0.000 1.210 46 G CA -0.463 44.688 45.100 0.085 0.000 0.969 46 G HN 0.437 nan 8.290 nan 0.000 0.492 47 A N -0.932 121.956 122.820 0.114 0.000 2.508 47 A HA 0.239 4.561 4.320 0.002 0.000 0.257 47 A C 1.333 178.986 177.584 0.114 0.000 1.226 47 A CA -0.245 51.855 52.037 0.105 0.000 0.947 47 A CB -0.361 18.689 19.000 0.083 0.000 1.079 47 A HN 0.822 nan 8.150 nan 0.000 0.531 48 W N 0.542 121.765 121.300 -0.129 0.000 2.342 48 W HA -0.172 4.489 4.660 0.002 0.000 0.297 48 W C 0.864 177.196 176.519 -0.313 0.000 1.213 48 W CA 1.626 58.810 57.345 -0.268 0.000 1.251 48 W CB -0.021 29.173 29.460 -0.443 0.000 1.136 48 W HN 0.517 nan 8.180 nan 0.000 0.526 49 H N -0.265 118.828 119.070 0.037 0.000 2.520 49 H HA 0.115 4.673 4.556 0.003 0.000 0.284 49 H C 0.412 175.704 175.328 -0.059 0.000 1.037 49 H CA 0.058 56.068 56.048 -0.063 0.000 1.168 49 H CB -0.404 29.380 29.762 0.037 0.000 1.497 49 H HN -0.251 nan 8.280 nan 0.000 0.547 50 V N 1.147 121.076 119.914 0.025 0.000 2.584 50 V HA 0.041 4.162 4.120 0.002 0.000 0.303 50 V C 1.559 177.633 176.094 -0.033 0.000 1.035 50 V CA 1.623 63.926 62.300 0.005 0.000 1.172 50 V CB 0.371 32.191 31.823 -0.004 0.000 0.896 50 V HN 0.824 nan 8.190 nan 0.000 0.486 51 G N 3.479 112.255 108.800 -0.040 0.000 2.199 51 G HA2 -0.213 3.748 3.960 0.002 0.000 0.254 51 G HA3 -0.213 3.748 3.960 0.002 0.000 0.254 51 G C 0.052 174.914 174.900 -0.062 0.000 0.982 51 G CA 0.255 45.320 45.100 -0.058 0.000 0.632 51 G HN 0.688 nan 8.290 nan 0.000 0.529 52 E N 1.759 121.934 120.200 -0.042 0.000 2.319 52 E HA 0.463 4.814 4.350 0.002 0.000 0.268 52 E C -1.975 174.597 176.600 -0.046 0.000 1.050 52 E CA -1.677 54.707 56.400 -0.028 0.000 0.878 52 E CB 1.604 31.317 29.700 0.021 0.000 1.066 52 E HN 0.260 nan 8.360 nan 0.000 0.406 53 P HA 0.033 nan 4.420 nan 0.000 0.279 53 P C -0.321 177.016 177.300 0.062 0.000 1.282 53 P CA -0.357 62.737 63.100 -0.011 0.000 0.788 53 P CB 0.503 32.206 31.700 0.004 0.000 1.139 54 M N -1.489 118.188 119.600 0.129 0.000 2.198 54 M HA 0.234 4.716 4.480 0.002 0.000 0.315 54 M C 0.417 176.740 176.300 0.038 0.000 1.134 54 M CA 0.046 55.416 55.300 0.116 0.000 1.171 54 M CB -0.012 32.631 32.600 0.072 0.000 1.413 54 M HN 0.196 nan 8.290 nan 0.000 0.467 55 D N 1.486 121.900 120.400 0.022 0.000 2.488 55 D HA 0.067 4.709 4.640 0.002 0.000 0.238 55 D C -1.816 174.417 176.300 -0.112 0.000 1.138 55 D CA -1.060 52.922 54.000 -0.029 0.000 0.873 55 D CB 1.180 41.996 40.800 0.027 0.000 1.183 55 D HN 0.378 nan 8.370 nan 0.000 0.458 56 P HA -0.136 nan 4.420 nan 0.000 0.216 56 P C 1.131 178.267 177.300 -0.273 0.000 1.150 56 P CA 1.376 64.369 63.100 -0.178 0.000 0.843 56 P CB 0.211 31.817 31.700 -0.157 0.000 0.787 57 R N -0.812 119.415 120.500 -0.456 0.000 2.092 57 R HA 0.010 4.352 4.340 0.002 0.000 0.231 57 R C 2.288 178.224 176.300 -0.607 0.000 1.119 57 R CA 1.361 57.027 56.100 -0.723 0.000 0.970 57 R CB -0.893 28.521 30.300 -1.477 0.000 0.864 57 R HN 0.155 nan 8.270 nan 0.000 0.440 58 A N 1.225 123.790 122.820 -0.424 0.000 1.873 58 A HA -0.173 4.148 4.320 0.002 0.000 0.215 58 A C 2.123 179.705 177.584 -0.002 0.000 1.186 58 A CA 1.317 53.339 52.037 -0.025 0.000 0.616 58 A CB -0.437 18.637 19.000 0.123 0.000 0.823 58 A HN 0.232 nan 8.150 nan 0.000 0.442 59 R N -0.524 119.953 120.500 -0.038 0.000 2.091 59 R HA -0.220 4.121 4.340 0.002 0.000 0.238 59 R C 2.340 178.559 176.300 -0.135 0.000 1.136 59 R CA 1.978 58.056 56.100 -0.036 0.000 0.959 59 R CB -0.247 29.954 30.300 -0.165 0.000 0.856 59 R HN 0.390 nan 8.270 nan 0.000 0.437 60 R N 0.424 120.823 120.500 -0.169 0.000 2.080 60 R HA -0.083 4.258 4.340 0.002 0.000 0.236 60 R C 1.982 178.208 176.300 -0.124 0.000 1.137 60 R CA 2.211 58.214 56.100 -0.162 0.000 0.943 60 R CB -0.949 29.248 30.300 -0.173 0.000 0.846 60 R HN 0.187 nan 8.270 nan 0.000 0.431 61 V N 1.059 120.909 119.914 -0.105 0.000 2.407 61 V HA -0.201 3.920 4.120 0.002 0.000 0.248 61 V C 2.408 178.390 176.094 -0.187 0.000 1.055 61 V CA 1.818 64.046 62.300 -0.120 0.000 1.049 61 V CB -0.499 31.308 31.823 -0.026 0.000 0.662 61 V HN 0.289 nan 8.190 nan 0.000 0.455 62 L N -0.374 120.830 121.223 -0.032 0.000 2.056 62 L HA -0.166 4.176 4.340 0.002 0.000 0.207 62 L C 2.610 179.492 176.870 0.020 0.000 1.078 62 L CA 1.649 56.525 54.840 0.061 0.000 0.749 62 L CB -0.618 41.593 42.059 0.253 0.000 0.901 62 L HN 0.387 nan 8.230 nan 0.000 0.433 63 E N 0.187 120.384 120.200 -0.005 0.000 2.110 63 E HA -0.224 4.127 4.350 0.002 0.000 0.193 63 E C 1.904 178.470 176.600 -0.056 0.000 0.988 63 E CA 1.026 57.410 56.400 -0.027 0.000 0.804 63 E CB -0.065 29.569 29.700 -0.112 0.000 0.745 63 E HN 0.541 nan 8.360 nan 0.000 0.458 64 E N 0.507 120.647 120.200 -0.100 0.000 2.333 64 E HA -0.163 4.189 4.350 0.002 0.000 0.198 64 E C 1.050 177.590 176.600 -0.101 0.000 1.007 64 E CA 0.674 57.017 56.400 -0.095 0.000 0.845 64 E CB 0.121 29.756 29.700 -0.109 0.000 0.766 64 E HN 0.191 nan 8.360 nan 0.000 0.507 65 E N -0.738 119.371 120.200 -0.153 0.000 2.583 65 E HA 0.119 4.470 4.350 0.002 0.000 0.213 65 E C 0.693 177.293 176.600 -0.001 0.000 0.989 65 E CA 0.265 56.592 56.400 -0.122 0.000 0.991 65 E CB 1.070 30.545 29.700 -0.376 0.000 1.040 65 E HN 0.242 nan 8.360 nan 0.000 0.481 66 G N 1.875 110.688 108.800 0.022 0.000 2.314 66 G HA2 -0.266 3.695 3.960 0.002 0.000 0.292 66 G HA3 -0.266 3.695 3.960 0.002 0.000 0.292 66 G C 0.680 175.644 174.900 0.108 0.000 1.059 66 G CA 0.503 45.644 45.100 0.069 0.000 0.982 66 G HN 0.404 nan 8.290 nan 0.000 0.505 67 A N -0.908 122.002 122.820 0.149 0.000 2.603 67 A HA 0.610 4.931 4.320 0.002 0.000 0.277 67 A C 0.356 178.108 177.584 0.279 0.000 1.158 67 A CA -0.060 52.088 52.037 0.186 0.000 0.962 67 A CB 0.339 19.471 19.000 0.219 0.000 1.189 67 A HN 1.077 nan 8.150 nan 0.000 0.552 68 Y N 0.866 121.257 120.300 0.152 0.000 2.379 68 Y HA 0.465 5.016 4.550 0.002 0.000 0.337 68 Y C -0.372 175.696 175.900 0.281 0.000 1.238 68 Y CA -0.517 57.681 58.100 0.164 0.000 1.405 68 Y CB 0.328 38.812 38.460 0.041 0.000 1.310 68 Y HN 0.402 nan 8.280 nan 0.000 0.569 69 F N 3.361 122.756 119.950 -0.926 0.000 2.678 69 F HA 0.502 5.030 4.527 0.003 0.000 0.308 69 F C -2.946 172.361 175.800 -0.822 0.000 1.118 69 F CA -2.602 55.050 58.000 -0.580 0.000 0.959 69 F CB 1.138 39.996 39.000 -0.238 0.000 1.305 69 F HN 0.275 nan 8.300 nan 0.000 0.443 70 P HA -0.026 nan 4.420 nan 0.000 0.238 70 P C -0.638 176.483 177.300 -0.298 0.000 1.679 70 P CA 0.604 63.523 63.100 -0.302 0.000 1.080 70 P CB -0.751 30.920 31.700 -0.048 0.000 1.961 71 H N 1.690 120.308 119.070 -0.753 0.000 2.707 71 H HA 0.301 4.858 4.556 0.002 0.000 0.359 71 H C -0.641 174.574 175.328 -0.188 0.000 1.113 71 H CA 0.032 55.785 56.048 -0.493 0.000 1.422 71 H CB 0.742 30.053 29.762 -0.751 0.000 1.443 71 H HN -0.039 nan 8.280 nan 0.000 0.591 72 V N 4.297 123.644 119.914 -0.944 0.000 2.524 72 V HA 0.443 4.564 4.120 0.002 0.000 0.297 72 V C -0.084 175.539 176.094 -0.785 0.000 1.035 72 V CA -0.649 61.270 62.300 -0.634 0.000 0.867 72 V CB 1.215 32.877 31.823 -0.269 0.000 1.004 72 V HN 1.135 nan 8.190 nan 0.000 0.426 73 A N 6.038 128.575 122.820 -0.472 0.000 2.511 73 A HA 0.656 4.977 4.320 0.002 0.000 0.242 73 A C 0.396 177.960 177.584 -0.034 0.000 1.069 73 A CA 0.191 52.177 52.037 -0.085 0.000 0.763 73 A CB 0.168 19.219 19.000 0.086 0.000 1.001 73 A HN 1.042 nan 8.150 nan 0.000 0.498 74 R N 1.618 122.145 120.500 0.045 0.000 2.764 74 R HA 0.654 4.995 4.340 0.002 0.000 0.270 74 R C -0.805 175.536 176.300 0.067 0.000 1.014 74 R CA -0.954 55.170 56.100 0.040 0.000 0.904 74 R CB 1.244 31.557 30.300 0.022 0.000 1.236 74 R HN 0.689 nan 8.270 nan 0.000 0.466 75 R N 1.580 122.117 120.500 0.061 0.000 2.428 75 R HA 0.271 4.612 4.340 0.002 0.000 0.294 75 R C -0.511 175.829 176.300 0.066 0.000 1.000 75 R CA -0.804 55.342 56.100 0.077 0.000 0.960 75 R CB 1.006 31.358 30.300 0.086 0.000 1.076 75 R HN 0.612 nan 8.270 nan 0.000 0.475 76 L N 3.515 124.783 121.223 0.075 0.000 2.490 76 L HA 0.106 4.447 4.340 0.002 0.000 0.274 76 L C -0.255 176.641 176.870 0.044 0.000 1.201 76 L CA 1.055 55.910 54.840 0.025 0.000 0.869 76 L CB 0.899 42.994 42.059 0.060 0.000 1.123 76 L HN 0.857 nan 8.230 nan 0.000 0.484 77 T N 1.413 115.899 114.554 -0.114 0.000 2.926 77 T HA 0.396 4.748 4.350 0.002 0.000 0.289 77 T C 0.911 175.322 174.700 -0.482 0.000 1.054 77 T CA -0.539 61.498 62.100 -0.105 0.000 1.015 77 T CB 1.224 70.080 68.868 -0.019 0.000 1.167 77 T HN 0.708 nan 8.240 nan 0.000 0.526 78 R N 0.204 120.529 120.500 -0.292 0.000 2.120 78 R HA -0.105 4.237 4.340 0.002 0.000 0.234 78 R C 2.153 178.321 176.300 -0.220 0.000 1.123 78 R CA 1.871 57.766 56.100 -0.341 0.000 0.975 78 R CB -0.273 30.084 30.300 0.095 0.000 0.866 78 R HN 0.904 nan 8.270 nan 0.000 0.446 79 E N 0.123 120.254 120.200 -0.115 0.000 2.110 79 E HA -0.208 4.144 4.350 0.002 0.000 0.193 79 E C 1.055 177.621 176.600 -0.058 0.000 0.988 79 E CA 1.561 57.922 56.400 -0.064 0.000 0.804 79 E CB 0.046 29.730 29.700 -0.026 0.000 0.745 79 E HN 0.373 nan 8.360 nan 0.000 0.458 80 D N 0.093 120.449 120.400 -0.074 0.000 2.104 80 D HA -0.153 4.489 4.640 0.002 0.000 0.194 80 D C 2.069 178.385 176.300 0.026 0.000 0.994 80 D CA 1.131 55.157 54.000 0.044 0.000 0.830 80 D CB -0.225 40.530 40.800 -0.074 0.000 0.959 80 D HN 0.125 nan 8.370 nan 0.000 0.452 81 V N 1.067 120.870 119.914 -0.184 0.000 2.469 81 V HA -0.214 3.907 4.120 0.002 0.000 0.251 81 V C 2.359 178.413 176.094 -0.067 0.000 1.064 81 V CA 1.059 63.263 62.300 -0.160 0.000 1.066 81 V CB -0.304 31.350 31.823 -0.281 0.000 0.667 81 V HN 0.129 nan 8.190 nan 0.000 0.461 82 L N 0.341 121.524 121.223 -0.067 0.000 2.127 82 L HA 0.205 4.546 4.340 0.002 0.000 0.203 82 L C 2.406 179.237 176.870 -0.065 0.000 1.080 82 L CA 2.034 56.842 54.840 -0.053 0.000 0.768 82 L CB -0.934 41.096 42.059 -0.049 0.000 0.924 82 L HN 0.197 nan 8.230 nan 0.000 0.444 83 A N -1.768 121.008 122.820 -0.073 0.000 1.969 83 A HA -0.115 4.206 4.320 0.002 0.000 0.218 83 A C 0.513 177.902 177.584 -0.325 0.000 1.169 83 A CA 0.699 52.623 52.037 -0.188 0.000 0.635 83 A CB -0.721 18.143 19.000 -0.227 0.000 0.810 83 A HN 0.382 nan 8.150 nan 0.000 0.445 84 Y N -0.129 120.107 120.300 -0.106 0.000 2.320 84 Y HA 0.254 4.806 4.550 0.003 0.000 0.324 84 Y C 0.976 176.791 175.900 -0.142 0.000 1.190 84 Y CA -0.628 57.402 58.100 -0.116 0.000 1.215 84 Y CB 0.991 39.371 38.460 -0.134 0.000 1.221 84 Y HN 0.182 nan 8.280 nan 0.000 0.486 85 D N -0.362 120.015 120.400 -0.039 0.000 2.216 85 D HA -0.055 4.586 4.640 0.002 0.000 0.208 85 D C -0.075 175.988 176.300 -0.396 0.000 0.960 85 D CA 1.312 55.175 54.000 -0.229 0.000 0.861 85 D CB 0.283 40.920 40.800 -0.272 0.000 0.985 85 D HN 0.482 nan 8.370 nan 0.000 0.493 86 H N -0.049 119.019 119.070 -0.004 0.000 2.658 86 H HA 0.427 4.984 4.556 0.002 0.000 0.337 86 H C -0.277 174.936 175.328 -0.191 0.000 1.009 86 H CA -0.376 55.621 56.048 -0.084 0.000 1.231 86 H CB 1.809 31.505 29.762 -0.110 0.000 1.508 86 H HN -0.099 nan 8.280 nan 0.000 0.517 87 I N 5.260 125.795 120.570 -0.058 0.000 2.371 87 I HA 0.171 4.342 4.170 0.002 0.000 0.282 87 I C -0.206 175.832 176.117 -0.133 0.000 1.031 87 I CA -0.336 60.875 61.300 -0.147 0.000 1.180 87 I CB 0.968 38.912 38.000 -0.093 0.000 1.336 87 I HN 0.229 nan 8.210 nan 0.000 0.467 88 L N 7.507 128.584 121.223 -0.242 0.000 2.262 88 L HA 0.474 4.815 4.340 0.002 0.000 0.288 88 L C 0.194 177.046 176.870 -0.030 0.000 1.035 88 L CA -0.878 53.877 54.840 -0.142 0.000 0.820 88 L CB 1.062 42.975 42.059 -0.243 0.000 1.204 88 L HN 0.374 nan 8.230 nan 0.000 0.424 89 V N 1.024 120.938 119.914 -0.001 0.000 2.863 89 V HA 0.372 4.493 4.120 0.002 0.000 0.307 89 V C 1.076 177.186 176.094 0.027 0.000 1.061 89 V CA -0.834 61.477 62.300 0.018 0.000 1.024 89 V CB 1.926 33.759 31.823 0.016 0.000 1.049 89 V HN 0.698 nan 8.190 nan 0.000 0.471 90 M N 1.922 121.533 119.600 0.019 0.000 2.160 90 M HA 0.174 4.656 4.480 0.002 0.000 0.264 90 M C 0.502 176.805 176.300 0.006 0.000 1.073 90 M CA 1.132 56.435 55.300 0.005 0.000 1.142 90 M CB -1.281 31.311 32.600 -0.012 0.000 1.358 90 M HN 1.103 nan 8.290 nan 0.000 0.422 91 D N -2.050 118.356 120.400 0.010 0.000 2.566 91 D HA 0.325 4.967 4.640 0.002 0.000 0.254 91 D C 0.652 176.962 176.300 0.017 0.000 1.090 91 D CA -0.714 53.293 54.000 0.013 0.000 1.034 91 D CB 1.052 41.858 40.800 0.011 0.000 1.434 91 D HN -0.152 nan 8.370 nan 0.000 0.509 92 R N -0.415 120.095 120.500 0.017 0.000 2.148 92 R HA -0.100 4.242 4.340 0.002 0.000 0.227 92 R C 1.662 177.972 176.300 0.016 0.000 1.103 92 R CA 1.195 57.306 56.100 0.017 0.000 0.983 92 R CB -0.099 30.211 30.300 0.016 0.000 0.874 92 R HN 0.687 nan 8.270 nan 0.000 0.451 93 E N 1.206 121.415 120.200 0.015 0.000 2.072 93 E HA -0.175 4.176 4.350 0.002 0.000 0.191 93 E C 1.261 177.870 176.600 0.016 0.000 0.985 93 E CA 1.287 57.695 56.400 0.013 0.000 0.801 93 E CB 0.032 29.740 29.700 0.013 0.000 0.750 93 E HN 0.427 nan 8.360 nan 0.000 0.452 94 N N 0.387 119.099 118.700 0.019 0.000 2.120 94 N HA -0.169 4.573 4.740 0.002 0.000 0.188 94 N C 1.944 177.472 175.510 0.030 0.000 1.024 94 N CA 0.931 53.996 53.050 0.025 0.000 0.852 94 N CB -0.140 38.361 38.487 0.023 0.000 1.003 94 N HN 0.111 nan 8.380 nan 0.000 0.424 95 L N 1.800 123.039 121.223 0.027 0.000 2.012 95 L HA -0.152 4.190 4.340 0.002 0.000 0.210 95 L C 1.968 178.856 176.870 0.031 0.000 1.073 95 L CA 1.797 56.655 54.840 0.030 0.000 0.748 95 L CB -0.403 41.671 42.059 0.026 0.000 0.891 95 L HN 0.082 nan 8.230 nan 0.000 0.431 96 E N -0.269 119.944 120.200 0.022 0.000 2.072 96 E HA -0.256 4.095 4.350 0.002 0.000 0.191 96 E C 2.126 178.733 176.600 0.012 0.000 0.985 96 E CA 1.327 57.736 56.400 0.015 0.000 0.801 96 E CB -0.182 29.523 29.700 0.008 0.000 0.750 96 E HN 0.613 nan 8.360 nan 0.000 0.452 97 E N 0.796 121.005 120.200 0.014 0.000 2.077 97 E HA -0.113 4.239 4.350 0.002 0.000 0.193 97 E C 2.076 178.690 176.600 0.024 0.000 0.989 97 E CA 0.825 57.229 56.400 0.008 0.000 0.800 97 E CB -0.119 29.590 29.700 0.015 0.000 0.746 97 E HN -0.007 nan 8.360 nan 0.000 0.452 98 V N 0.620 120.575 119.914 0.068 0.000 2.343 98 V HA -0.235 3.887 4.120 0.002 0.000 0.247 98 V C 2.391 178.568 176.094 0.138 0.000 1.051 98 V CA 1.708 64.097 62.300 0.148 0.000 1.036 98 V CB -0.444 31.455 31.823 0.127 0.000 0.654 98 V HN 0.331 nan 8.190 nan 0.000 0.451 99 L N -0.839 120.428 121.223 0.074 0.000 2.217 99 L HA -0.088 4.253 4.340 0.002 0.000 0.211 99 L C 2.746 179.623 176.870 0.012 0.000 1.107 99 L CA 1.041 55.915 54.840 0.056 0.000 0.783 99 L CB -0.577 41.505 42.059 0.038 0.000 0.919 99 L HN 0.238 nan 8.230 nan 0.000 0.442 100 R N 0.785 121.272 120.500 -0.021 0.000 2.061 100 R HA -0.107 4.234 4.340 0.002 0.000 0.230 100 R C 2.417 178.630 176.300 -0.145 0.000 1.140 100 R CA 1.543 57.605 56.100 -0.063 0.000 0.940 100 R CB -0.119 30.146 30.300 -0.060 0.000 0.839 100 R HN 0.327 nan 8.270 nan 0.000 0.429 101 R N -1.038 119.308 120.500 -0.257 0.000 2.073 101 R HA -0.051 4.290 4.340 0.002 0.000 0.229 101 R C 0.280 176.100 176.300 -0.800 0.000 1.120 101 R CA 1.002 56.730 56.100 -0.620 0.000 0.967 101 R CB 0.056 29.796 30.300 -0.933 0.000 0.862 101 R HN 0.090 nan 8.270 nan 0.000 0.436 102 F N 0.835 120.787 119.950 0.004 0.000 2.531 102 F HA 0.310 4.838 4.527 0.003 0.000 0.333 102 F C -1.705 174.097 175.800 0.003 0.000 1.292 102 F CA -2.621 55.382 58.000 0.004 0.000 1.184 102 F CB 1.449 40.452 39.000 0.005 0.000 1.426 102 F HN -0.156 nan 8.300 nan 0.000 0.559 103 P HA -0.210 nan 4.420 nan 0.000 0.222 103 P C 0.565 177.913 177.300 0.080 0.000 1.142 103 P CA 1.482 64.623 63.100 0.069 0.000 0.788 103 P CB 0.269 31.989 31.700 0.034 0.000 0.767 104 E N 0.481 120.744 120.200 0.106 0.000 2.338 104 E HA -0.038 4.313 4.350 0.002 0.000 0.197 104 E C 2.117 178.755 176.600 0.063 0.000 1.007 104 E CA 1.022 57.470 56.400 0.079 0.000 0.849 104 E CB -0.688 29.065 29.700 0.088 0.000 0.774 104 E HN 0.261 nan 8.360 nan 0.000 0.506 105 A N 1.198 124.070 122.820 0.087 0.000 2.206 105 A HA -0.034 4.287 4.320 0.002 0.000 0.211 105 A C 1.780 179.389 177.584 0.041 0.000 1.158 105 A CA 0.162 52.231 52.037 0.054 0.000 0.761 105 A CB -0.163 18.883 19.000 0.076 0.000 0.801 105 A HN -0.021 nan 8.150 nan 0.000 0.473 106 R N 0.048 120.575 120.500 0.045 0.000 2.189 106 R HA -0.238 4.104 4.340 0.002 0.000 0.252 106 R C 1.929 178.247 176.300 0.030 0.000 1.134 106 R CA 1.968 58.090 56.100 0.036 0.000 0.954 106 R CB -1.260 29.059 30.300 0.032 0.000 0.890 106 R HN 0.499 nan 8.270 nan 0.000 0.443 107 G N -0.416 108.397 108.800 0.022 0.000 3.124 107 G HA2 -0.047 3.914 3.960 0.002 0.000 0.212 107 G HA3 -0.047 3.914 3.960 0.002 0.000 0.212 107 G C 1.095 176.004 174.900 0.015 0.000 1.181 107 G CA 0.019 45.131 45.100 0.019 0.000 0.803 107 G HN 0.326 nan 8.290 nan 0.000 0.529 108 K N -0.964 119.443 120.400 0.013 0.000 2.504 108 K HA 0.201 4.522 4.320 0.002 0.000 0.203 108 K C 0.306 176.922 176.600 0.026 0.000 1.350 108 K CA -0.202 56.086 56.287 0.003 0.000 0.953 108 K CB 1.169 33.652 32.500 -0.028 0.000 1.243 108 K HN 0.098 nan 8.250 nan 0.000 0.534 109 V N 3.432 123.361 119.914 0.025 0.000 2.649 109 V HA 0.338 4.459 4.120 0.002 0.000 0.292 109 V C -0.741 175.377 176.094 0.039 0.000 1.055 109 V CA -0.048 62.267 62.300 0.024 0.000 1.023 109 V CB 0.688 32.526 31.823 0.026 0.000 0.992 109 V HN 0.377 nan 8.190 nan 0.000 0.480 110 R N 4.444 124.965 120.500 0.035 0.000 2.753 110 R HA 0.409 4.750 4.340 0.002 0.000 0.272 110 R C -1.907 174.415 176.300 0.036 0.000 1.034 110 R CA -1.114 55.013 56.100 0.045 0.000 0.869 110 R CB 0.839 31.180 30.300 0.069 0.000 1.264 110 R HN 0.566 nan 8.270 nan 0.000 0.481 111 L N 1.953 123.200 121.223 0.040 0.000 2.490 111 L HA 0.014 4.355 4.340 0.002 0.000 0.274 111 L C 1.876 178.774 176.870 0.046 0.000 1.201 111 L CA -0.070 54.793 54.840 0.037 0.000 0.869 111 L CB 1.187 43.267 42.059 0.036 0.000 1.123 111 L HN 0.633 nan 8.230 nan 0.000 0.484 112 V N 5.332 125.272 119.914 0.044 0.000 2.594 112 V HA -0.205 3.917 4.120 0.002 0.000 0.253 112 V C 1.832 177.966 176.094 0.067 0.000 1.069 112 V CA 1.674 64.009 62.300 0.058 0.000 1.082 112 V CB -0.150 31.718 31.823 0.073 0.000 0.680 112 V HN 0.686 nan 8.190 nan 0.000 0.469 113 L N -0.198 121.055 121.223 0.051 0.000 2.610 113 L HA 0.016 4.357 4.340 0.002 0.000 0.232 113 L C 2.235 179.143 176.870 0.063 0.000 1.149 113 L CA 0.691 55.562 54.840 0.052 0.000 0.872 113 L CB -0.419 41.662 42.059 0.035 0.000 0.992 113 L HN 0.362 nan 8.230 nan 0.000 0.447 114 E N 0.728 120.971 120.200 0.072 0.000 2.333 114 E HA -0.242 4.109 4.350 0.002 0.000 0.198 114 E C 1.681 178.335 176.600 0.089 0.000 1.007 114 E CA 0.711 57.157 56.400 0.075 0.000 0.845 114 E CB 0.153 29.903 29.700 0.082 0.000 0.766 114 E HN 0.218 nan 8.360 nan 0.000 0.507 115 E N -0.844 119.426 120.200 0.117 0.000 2.511 115 E HA 0.048 4.400 4.350 0.002 0.000 0.196 115 E C 0.108 176.756 176.600 0.081 0.000 1.066 115 E CA 0.366 56.842 56.400 0.126 0.000 0.871 115 E CB 0.223 30.049 29.700 0.210 0.000 0.863 115 E HN 0.236 nan 8.360 nan 0.000 0.520 116 L N -1.895 119.369 121.223 0.067 0.000 3.347 116 L HA 0.377 4.719 4.340 0.002 0.000 0.306 116 L C 1.024 177.918 176.870 0.040 0.000 1.301 116 L CA 0.068 54.938 54.840 0.050 0.000 0.985 116 L CB 0.802 42.892 42.059 0.051 0.000 1.400 116 L HN 0.246 nan 8.230 nan 0.000 0.601 117 G N -0.180 108.644 108.800 0.040 0.000 2.454 117 G HA2 -0.116 3.845 3.960 0.002 0.000 0.225 117 G HA3 -0.116 3.845 3.960 0.002 0.000 0.225 117 G C 0.515 175.435 174.900 0.034 0.000 1.138 117 G CA -0.081 45.038 45.100 0.033 0.000 0.667 117 G HN 0.973 nan 8.290 nan 0.000 0.512 118 G N -1.871 106.951 108.800 0.037 0.000 2.369 118 G HA2 0.658 4.620 3.960 0.002 0.000 0.293 118 G HA3 0.658 4.620 3.960 0.002 0.000 0.293 118 G C 0.477 175.395 174.900 0.031 0.000 1.301 118 G CA 1.273 46.394 45.100 0.035 0.000 0.913 118 G HN 2.636 nan 8.290 nan 0.000 0.540 119 G N -1.310 107.506 108.800 0.027 0.000 2.423 119 G HA2 0.477 4.438 3.960 0.002 0.000 0.684 119 G HA3 0.477 4.438 3.960 0.002 0.000 0.684 119 G C -0.942 173.970 174.900 0.021 0.000 1.309 119 G CA 0.121 45.235 45.100 0.023 0.000 0.950 119 G HN 1.023 nan 8.290 nan 0.000 0.587 120 E N -1.201 119.009 120.200 0.016 0.000 2.238 120 E HA 0.524 4.876 4.350 0.002 0.000 0.267 120 E C -0.544 176.059 176.600 0.005 0.000 0.887 120 E CA -0.995 55.413 56.400 0.012 0.000 0.769 120 E CB 2.807 32.514 29.700 0.012 0.000 1.187 120 E HN 0.394 nan 8.360 nan 0.000 0.416 121 V N 3.264 123.176 119.914 -0.004 0.000 2.322 121 V HA 0.092 4.214 4.120 0.002 0.000 0.258 121 V C 0.138 176.216 176.094 -0.027 0.000 1.074 121 V CA -0.180 62.108 62.300 -0.020 0.000 0.909 121 V CB 0.435 32.236 31.823 -0.037 0.000 1.090 121 V HN 0.617 nan 8.190 nan 0.000 0.486 122 Q N 2.414 122.201 119.800 -0.022 0.000 2.221 122 Q HA 0.246 4.587 4.340 0.002 0.000 0.242 122 Q C -0.186 175.788 176.000 -0.043 0.000 0.940 122 Q CA -0.820 54.973 55.803 -0.017 0.000 0.896 122 Q CB 1.225 29.965 28.738 0.003 0.000 1.226 122 Q HN 0.717 nan 8.270 nan 0.000 0.463 123 D N 2.309 122.698 120.400 -0.018 0.000 2.434 123 D HA 0.002 4.644 4.640 0.002 0.000 0.252 123 D C -1.624 174.631 176.300 -0.076 0.000 1.185 123 D CA -1.192 52.784 54.000 -0.040 0.000 0.886 123 D CB 1.055 41.872 40.800 0.027 0.000 1.148 123 D HN 0.347 nan 8.370 nan 0.000 0.483 124 P HA -0.061 nan 4.420 nan 0.000 0.255 124 P C 1.141 178.268 177.300 -0.290 0.000 1.248 124 P CA 0.035 62.894 63.100 -0.401 0.000 0.807 124 P CB 0.041 31.177 31.700 -0.940 0.000 1.150 125 Y N 1.078 121.208 120.300 -0.283 0.000 2.181 125 Y HA -0.241 4.309 4.550 0.001 0.000 0.284 125 Y C 1.158 176.911 175.900 -0.245 0.000 1.179 125 Y CA 1.848 59.811 58.100 -0.227 0.000 1.179 125 Y CB -0.672 37.523 38.460 -0.442 0.000 0.973 125 Y HN -0.105 nan 8.280 nan 0.000 0.519 126 Y N -0.408 119.955 120.300 0.105 0.000 2.532 126 Y HA 0.336 4.887 4.550 0.002 0.000 0.283 126 Y C 1.209 177.126 175.900 0.029 0.000 1.181 126 Y CA -0.128 57.999 58.100 0.045 0.000 1.256 126 Y CB -0.189 38.329 38.460 0.097 0.000 1.112 126 Y HN 0.023 nan 8.280 nan 0.000 0.521 127 G N -0.356 108.523 108.800 0.131 0.000 3.008 127 G HA2 0.441 4.402 3.960 0.002 0.000 0.181 127 G HA3 0.441 4.402 3.960 0.002 0.000 0.181 127 G C -1.055 173.940 174.900 0.157 0.000 1.309 127 G CA -0.530 44.644 45.100 0.124 0.000 1.009 127 G HN 0.190 nan 8.290 nan 0.000 0.584 128 D N -1.793 118.708 120.400 0.169 0.000 2.654 128 D HA 0.369 5.011 4.640 0.002 0.000 0.255 128 D C 1.529 177.987 176.300 0.264 0.000 1.101 128 D CA -0.854 53.242 54.000 0.161 0.000 1.116 128 D CB 0.555 41.406 40.800 0.085 0.000 1.348 128 D HN 0.085 nan 8.370 nan 0.000 0.609 129 L N -0.572 120.733 121.223 0.137 0.000 2.043 129 L HA -0.150 4.191 4.340 0.002 0.000 0.212 129 L C 2.096 179.083 176.870 0.195 0.000 1.075 129 L CA 1.883 56.800 54.840 0.128 0.000 0.752 129 L CB -1.263 40.803 42.059 0.012 0.000 0.891 129 L HN 0.647 nan 8.230 nan 0.000 0.432 130 E N 0.322 120.606 120.200 0.141 0.000 2.160 130 E HA -0.198 4.154 4.350 0.002 0.000 0.195 130 E C 1.783 178.473 176.600 0.149 0.000 0.991 130 E CA 1.242 57.720 56.400 0.130 0.000 0.810 130 E CB -0.040 29.714 29.700 0.090 0.000 0.742 130 E HN 0.415 nan 8.360 nan 0.000 0.466 131 D N -0.803 119.689 120.400 0.153 0.000 2.117 131 D HA -0.144 4.497 4.640 0.002 0.000 0.198 131 D C 1.783 178.108 176.300 0.041 0.000 0.982 131 D CA 0.909 54.954 54.000 0.074 0.000 0.828 131 D CB -0.366 40.448 40.800 0.023 0.000 0.967 131 D HN 0.283 nan 8.370 nan 0.000 0.464 132 F N 1.396 121.371 119.950 0.042 0.000 2.216 132 F HA -0.060 4.468 4.527 0.001 0.000 0.300 132 F C 2.613 178.455 175.800 0.070 0.000 1.085 132 F CA 0.899 58.922 58.000 0.040 0.000 1.326 132 F CB -0.006 39.001 39.000 0.012 0.000 1.027 132 F HN -0.179 nan 8.300 nan 0.000 0.497 133 R N 0.239 120.895 120.500 0.259 0.000 2.092 133 R HA -0.121 4.221 4.340 0.002 0.000 0.231 133 R C 2.002 178.501 176.300 0.332 0.000 1.119 133 R CA 1.416 57.664 56.100 0.247 0.000 0.970 133 R CB -0.489 29.959 30.300 0.247 0.000 0.864 133 R HN 0.396 nan 8.270 nan 0.000 0.440 134 E N 0.402 120.751 120.200 0.249 0.000 2.077 134 E HA -0.145 4.207 4.350 0.002 0.000 0.193 134 E C 2.106 178.814 176.600 0.179 0.000 0.989 134 E CA 1.279 57.818 56.400 0.231 0.000 0.800 134 E CB -0.035 29.742 29.700 0.128 0.000 0.746 134 E HN 0.098 nan 8.360 nan 0.000 0.452 135 V N 1.021 120.989 119.914 0.089 0.000 2.261 135 V HA -0.296 3.826 4.120 0.002 0.000 0.246 135 V C 2.117 178.214 176.094 0.006 0.000 1.047 135 V CA 2.027 64.333 62.300 0.010 0.000 1.015 135 V CB -0.693 31.083 31.823 -0.079 0.000 0.642 135 V HN 0.288 nan 8.190 nan 0.000 0.446 136 Y N -0.209 120.027 120.300 -0.106 0.000 2.069 136 Y HA -0.332 4.219 4.550 0.002 0.000 0.278 136 Y C 2.183 177.884 175.900 -0.331 0.000 1.175 136 Y CA 2.214 60.148 58.100 -0.276 0.000 1.134 136 Y CB -0.436 37.764 38.460 -0.432 0.000 0.965 136 Y HN 0.295 nan 8.280 nan 0.000 0.498 137 W N -0.454 120.973 121.300 0.212 0.000 2.425 137 W HA -0.112 4.550 4.660 0.002 0.000 0.277 137 W C 2.448 178.968 176.519 0.003 0.000 1.231 137 W CA 1.381 58.797 57.345 0.117 0.000 1.248 137 W CB -0.530 29.018 29.460 0.147 0.000 1.117 137 W HN -0.057 nan 8.180 nan 0.000 0.568 138 T N 0.889 115.533 114.554 0.150 0.000 2.812 138 T HA -0.120 4.231 4.350 0.002 0.000 0.264 138 T C 1.846 176.536 174.700 -0.016 0.000 1.042 138 T CA 1.040 63.183 62.100 0.072 0.000 1.140 138 T CB -0.449 68.444 68.868 0.042 0.000 0.870 138 T HN 0.049 nan 8.240 nan 0.000 0.445 139 L N 0.866 122.016 121.223 -0.122 0.000 2.093 139 L HA -0.035 4.307 4.340 0.002 0.000 0.208 139 L C 2.924 179.659 176.870 -0.224 0.000 1.085 139 L CA 1.068 55.782 54.840 -0.211 0.000 0.755 139 L CB -0.458 41.396 42.059 -0.341 0.000 0.904 139 L HN 0.209 nan 8.230 nan 0.000 0.435 140 E N 0.871 120.892 120.200 -0.299 0.000 2.038 140 E HA -0.271 4.080 4.350 0.002 0.000 0.195 140 E C 2.159 178.744 176.600 -0.025 0.000 1.000 140 E CA 1.746 58.003 56.400 -0.238 0.000 0.803 140 E CB 0.026 29.584 29.700 -0.238 0.000 0.750 140 E HN 0.426 nan 8.360 nan 0.000 0.448 141 A N 1.256 124.109 122.820 0.056 0.000 1.877 141 A HA -0.110 4.211 4.320 0.002 0.000 0.216 141 A C 2.464 180.086 177.584 0.064 0.000 1.186 141 A CA 2.507 54.594 52.037 0.084 0.000 0.620 141 A CB -0.816 18.244 19.000 0.100 0.000 0.822 141 A HN 0.382 nan 8.150 nan 0.000 0.443 142 A N -0.253 122.595 122.820 0.046 0.000 1.902 142 A HA -0.031 4.291 4.320 0.002 0.000 0.217 142 A C 2.158 179.817 177.584 0.124 0.000 1.181 142 A CA 1.502 53.583 52.037 0.073 0.000 0.623 142 A CB -0.603 18.424 19.000 0.045 0.000 0.818 142 A HN 0.475 nan 8.150 nan 0.000 0.443 143 L N -0.768 120.505 121.223 0.084 0.000 2.093 143 L HA -0.193 4.149 4.340 0.002 0.000 0.208 143 L C 2.835 179.816 176.870 0.185 0.000 1.085 143 L CA 1.021 55.965 54.840 0.173 0.000 0.755 143 L CB -0.709 41.413 42.059 0.107 0.000 0.904 143 L HN 0.441 nan 8.230 nan 0.000 0.435 144 Q N 0.122 119.979 119.800 0.096 0.000 2.084 144 Q HA -0.174 4.168 4.340 0.002 0.000 0.202 144 Q C 2.436 178.492 176.000 0.094 0.000 0.978 144 Q CA 1.783 57.630 55.803 0.073 0.000 0.844 144 Q CB -0.261 28.513 28.738 0.060 0.000 0.898 144 Q HN 0.538 nan 8.270 nan 0.000 0.426 145 A N 0.366 123.254 122.820 0.112 0.000 1.898 145 A HA -0.167 4.155 4.320 0.002 0.000 0.216 145 A C 1.937 179.596 177.584 0.125 0.000 1.181 145 A CA 1.083 53.176 52.037 0.094 0.000 0.620 145 A CB -0.838 18.216 19.000 0.090 0.000 0.819 145 A HN 0.364 nan 8.150 nan 0.000 0.442 146 F N 0.670 120.672 119.950 0.087 0.000 2.095 146 F HA -0.173 4.355 4.527 0.003 0.000 0.298 146 F C 1.909 177.816 175.800 0.178 0.000 1.104 146 F CA 1.898 60.005 58.000 0.179 0.000 1.232 146 F CB -0.211 38.900 39.000 0.186 0.000 0.987 146 F HN 0.141 nan 8.300 nan 0.000 0.475 147 L N -0.173 121.200 121.223 0.251 0.000 2.093 147 L HA -0.206 4.136 4.340 0.002 0.000 0.208 147 L C 2.120 178.987 176.870 -0.005 0.000 1.085 147 L CA 1.202 56.081 54.840 0.066 0.000 0.755 147 L CB -0.833 41.222 42.059 -0.006 0.000 0.904 147 L HN 0.118 nan 8.230 nan 0.000 0.435 148 D N -0.031 120.363 120.400 -0.010 0.000 2.097 148 D HA -0.192 4.450 4.640 0.002 0.000 0.195 148 D C 2.301 178.542 176.300 -0.099 0.000 0.989 148 D CA 1.210 55.189 54.000 -0.035 0.000 0.827 148 D CB -0.022 40.764 40.800 -0.022 0.000 0.966 148 D HN 0.143 nan 8.370 nan 0.000 0.456 149 R N -0.552 119.829 120.500 -0.198 0.000 2.090 149 R HA -0.028 4.313 4.340 0.002 0.000 0.228 149 R C 1.293 177.283 176.300 -0.517 0.000 1.110 149 R CA 1.001 56.873 56.100 -0.379 0.000 0.973 149 R CB 0.006 29.991 30.300 -0.526 0.000 0.869 149 R HN 0.286 nan 8.270 nan 0.000 0.440 150 H N -1.603 117.307 119.070 -0.267 0.000 2.520 150 H HA 0.320 4.878 4.556 0.002 0.000 0.284 150 H C 0.336 175.712 175.328 0.079 0.000 1.037 150 H CA -0.019 55.921 56.048 -0.180 0.000 1.168 150 H CB 1.033 30.482 29.762 -0.521 0.000 1.497 150 H HN 0.214 nan 8.280 nan 0.000 0.547 151 G N 0.000 108.857 108.800 0.095 0.000 5.446 151 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 151 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 151 G CA 0.000 45.188 45.100 0.146 0.000 0.502 151 G HN 0.000 nan 8.290 nan 0.000 0.925