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 1faw_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHWSAEEKQL ITGLWGKVNV ADCGAEALAR LLIVYPWTQR FFSSFGNLSS DATA SEQUENCE PTAILGNPMV RAHGKKVLTS FGDAVKNLDN IKNTFAQLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGDIL IIVLAAHFAK EFTPECQAAW QKLVRVVAHA LARKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.949 176.094 -0.241 0.000 1.182 1 V CA 0.000 62.148 62.300 -0.254 0.000 1.235 1 V CB 0.000 31.540 31.823 -0.472 0.000 1.184 2 H N 3.858 122.705 119.070 -0.372 0.000 2.556 2 H HA 0.537 5.092 4.556 -0.001 0.000 0.310 2 H C -1.247 173.885 175.328 -0.328 0.000 1.057 2 H CA -0.233 55.665 56.048 -0.250 0.000 1.264 2 H CB 0.895 30.563 29.762 -0.158 0.000 1.404 2 H HN 0.653 nan 8.280 nan 0.000 0.462 3 W N 5.214 126.271 121.300 -0.406 0.000 2.317 3 W HA 0.231 4.890 4.660 -0.001 0.000 0.327 3 W C 0.417 176.670 176.519 -0.444 0.000 1.036 3 W CA -0.773 56.365 57.345 -0.345 0.000 1.419 3 W CB 0.905 30.229 29.460 -0.227 0.000 1.253 3 W HN 0.625 nan 8.180 nan 0.000 0.392 4 S N 2.678 118.316 115.700 -0.103 0.000 2.563 4 S HA 0.130 4.599 4.470 -0.002 0.000 0.269 4 S C 1.379 175.969 174.600 -0.017 0.000 1.364 4 S CA 0.490 58.641 58.200 -0.082 0.000 1.010 4 S CB 1.222 64.427 63.200 0.007 0.000 0.877 4 S HN 0.605 nan 8.310 nan 0.000 0.549 5 A N 2.359 125.167 122.820 -0.020 0.000 1.929 5 A HA 0.043 4.362 4.320 -0.002 0.000 0.216 5 A C 1.972 179.542 177.584 -0.022 0.000 1.176 5 A CA 1.612 53.637 52.037 -0.021 0.000 0.628 5 A CB -1.031 17.963 19.000 -0.010 0.000 0.816 5 A HN 0.892 nan 8.150 nan 0.000 0.444 6 E N 0.580 120.775 120.200 -0.009 0.000 2.072 6 E HA -0.142 4.207 4.350 -0.002 0.000 0.191 6 E C 1.913 178.497 176.600 -0.027 0.000 0.985 6 E CA 1.463 57.855 56.400 -0.012 0.000 0.801 6 E CB -0.310 29.390 29.700 -0.001 0.000 0.750 6 E HN 0.758 nan 8.360 nan 0.000 0.452 7 E N 0.961 121.157 120.200 -0.007 0.000 2.038 7 E HA -0.224 4.125 4.350 -0.002 0.000 0.195 7 E C 1.988 178.492 176.600 -0.160 0.000 1.000 7 E CA 1.222 57.611 56.400 -0.019 0.000 0.803 7 E CB -0.229 29.572 29.700 0.168 0.000 0.750 7 E HN 0.205 nan 8.360 nan 0.000 0.448 8 K N 0.889 121.185 120.400 -0.172 0.000 2.032 8 K HA -0.245 4.074 4.320 -0.002 0.000 0.209 8 K C 2.393 178.878 176.600 -0.191 0.000 1.048 8 K CA 1.518 57.638 56.287 -0.279 0.000 0.927 8 K CB -0.248 32.123 32.500 -0.214 0.000 0.712 8 K HN 0.153 nan 8.250 nan 0.000 0.441 9 Q N 1.134 120.870 119.800 -0.107 0.000 2.061 9 Q HA -0.174 4.165 4.340 -0.002 0.000 0.204 9 Q C 2.191 178.164 176.000 -0.045 0.000 0.984 9 Q CA 1.338 57.105 55.803 -0.060 0.000 0.846 9 Q CB -0.059 28.660 28.738 -0.032 0.000 0.902 9 Q HN 0.318 nan 8.270 nan 0.000 0.421 10 L N 0.205 121.395 121.223 -0.055 0.000 2.046 10 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 10 L C 2.404 179.274 176.870 0.001 0.000 1.077 10 L CA 0.898 55.730 54.840 -0.014 0.000 0.747 10 L CB -0.267 41.778 42.059 -0.023 0.000 0.896 10 L HN 0.328 nan 8.230 nan 0.000 0.432 11 I N -0.961 119.485 120.570 -0.207 0.000 2.163 11 I HA -0.253 3.916 4.170 -0.002 0.000 0.240 11 I C 2.484 178.566 176.117 -0.059 0.000 1.081 11 I CA 1.471 62.522 61.300 -0.415 0.000 1.353 11 I CB -0.473 37.037 38.000 -0.818 0.000 1.054 11 I HN 0.204 nan 8.210 nan 0.000 0.407 12 T N 0.545 115.051 114.554 -0.080 0.000 2.708 12 T HA -0.109 4.240 4.350 -0.002 0.000 0.266 12 T C 1.856 176.652 174.700 0.160 0.000 1.037 12 T CA 1.444 63.576 62.100 0.054 0.000 1.146 12 T CB -0.802 68.055 68.868 -0.018 0.000 0.865 12 T HN 0.575 nan 8.240 nan 0.000 0.435 13 G N 2.542 111.404 108.800 0.102 0.000 2.639 13 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.216 13 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.216 13 G C 1.449 176.428 174.900 0.132 0.000 1.267 13 G CA 0.677 45.837 45.100 0.100 0.000 0.801 13 G HN 0.351 nan 8.290 nan 0.000 0.592 14 L N 0.055 121.361 121.223 0.138 0.000 2.034 14 L HA -0.155 4.184 4.340 -0.002 0.000 0.217 14 L C 2.432 179.352 176.870 0.082 0.000 1.077 14 L CA 2.446 57.289 54.840 0.006 0.000 0.769 14 L CB -1.131 40.944 42.059 0.027 0.000 0.890 14 L HN 0.643 nan 8.230 nan 0.000 0.435 15 W N 0.774 122.179 121.300 0.175 0.000 2.308 15 W HA -0.231 4.428 4.660 -0.001 0.000 0.301 15 W C 1.890 178.479 176.519 0.117 0.000 1.220 15 W CA 1.503 58.963 57.345 0.191 0.000 1.240 15 W CB -0.418 29.188 29.460 0.244 0.000 1.142 15 W HN 0.366 nan 8.180 nan 0.000 0.521 16 G N 0.471 109.284 108.800 0.021 0.000 2.509 16 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.218 16 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.218 16 G C 1.318 176.161 174.900 -0.096 0.000 1.124 16 G CA 0.552 45.605 45.100 -0.079 0.000 0.776 16 G HN 0.273 nan 8.290 nan 0.000 0.547 17 K N -0.155 120.235 120.400 -0.018 0.000 2.397 17 K HA 0.287 4.606 4.320 -0.002 0.000 0.202 17 K C -0.166 176.512 176.600 0.130 0.000 1.022 17 K CA -0.303 56.043 56.287 0.098 0.000 1.141 17 K CB 1.454 34.133 32.500 0.299 0.000 0.857 17 K HN 0.082 nan 8.250 nan 0.000 0.514 18 V N 2.535 122.392 119.914 -0.094 0.000 2.461 18 V HA 0.037 4.156 4.120 -0.002 0.000 0.275 18 V C 0.268 176.203 176.094 -0.264 0.000 1.047 18 V CA -0.822 61.378 62.300 -0.167 0.000 0.955 18 V CB 1.021 32.531 31.823 -0.520 0.000 0.988 18 V HN 0.284 nan 8.190 nan 0.000 0.471 19 N N 4.439 123.033 118.700 -0.177 0.000 2.663 19 N HA 0.043 4.782 4.740 -0.002 0.000 0.250 19 N C 1.176 176.590 175.510 -0.161 0.000 1.129 19 N CA -0.026 52.934 53.050 -0.151 0.000 0.995 19 N CB 1.285 39.714 38.487 -0.096 0.000 1.324 19 N HN 0.603 nan 8.380 nan 0.000 0.512 20 V N 2.369 122.179 119.914 -0.173 0.000 2.313 20 V HA -0.319 3.800 4.120 -0.002 0.000 0.253 20 V C 2.146 178.212 176.094 -0.046 0.000 1.070 20 V CA 2.213 64.459 62.300 -0.091 0.000 1.057 20 V CB -1.399 30.409 31.823 -0.024 0.000 0.653 20 V HN 0.498 nan 8.190 nan 0.000 0.450 21 A N 0.646 123.438 122.820 -0.046 0.000 1.841 21 A HA -0.189 4.130 4.320 -0.002 0.000 0.214 21 A C 1.971 179.528 177.584 -0.044 0.000 1.195 21 A CA 1.926 53.944 52.037 -0.031 0.000 0.611 21 A CB -0.948 18.037 19.000 -0.026 0.000 0.835 21 A HN 0.563 nan 8.150 nan 0.000 0.443 22 D N -0.539 119.828 120.400 -0.056 0.000 2.117 22 D HA -0.116 4.523 4.640 -0.002 0.000 0.197 22 D C 2.022 178.261 176.300 -0.102 0.000 0.987 22 D CA 1.345 55.316 54.000 -0.050 0.000 0.829 22 D CB -0.600 40.193 40.800 -0.011 0.000 0.961 22 D HN 0.426 nan 8.370 nan 0.000 0.460 23 C N 0.410 119.599 119.300 -0.185 0.000 2.476 23 C HA 0.053 4.512 4.460 -0.002 0.000 0.278 23 C C 2.804 177.707 174.990 -0.145 0.000 1.274 23 C CA 0.862 59.714 59.018 -0.276 0.000 1.713 23 C CB -1.063 26.475 27.740 -0.336 0.000 2.039 23 C HN 0.446 nan 8.230 nan 0.000 0.484 24 G N 0.517 109.271 108.800 -0.075 0.000 2.440 24 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.218 24 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.218 24 G C 1.878 176.765 174.900 -0.022 0.000 1.154 24 G CA 1.161 46.248 45.100 -0.020 0.000 0.767 24 G HN 0.609 nan 8.290 nan 0.000 0.552 25 A N 0.614 123.417 122.820 -0.028 0.000 1.877 25 A HA -0.047 4.272 4.320 -0.002 0.000 0.216 25 A C 2.175 179.742 177.584 -0.028 0.000 1.186 25 A CA 2.046 54.072 52.037 -0.019 0.000 0.620 25 A CB -0.520 18.468 19.000 -0.020 0.000 0.822 25 A HN 0.472 nan 8.150 nan 0.000 0.443 26 E N -0.258 119.915 120.200 -0.046 0.000 2.077 26 E HA -0.117 4.232 4.350 -0.002 0.000 0.193 26 E C 2.150 178.721 176.600 -0.049 0.000 0.989 26 E CA 0.971 57.344 56.400 -0.045 0.000 0.800 26 E CB -0.234 29.437 29.700 -0.049 0.000 0.746 26 E HN 0.538 nan 8.360 nan 0.000 0.452 27 A N 0.967 123.752 122.820 -0.060 0.000 1.877 27 A HA -0.161 4.158 4.320 -0.002 0.000 0.216 27 A C 2.124 179.701 177.584 -0.011 0.000 1.186 27 A CA 1.222 53.233 52.037 -0.043 0.000 0.620 27 A CB -0.618 18.350 19.000 -0.053 0.000 0.822 27 A HN 0.367 nan 8.150 nan 0.000 0.443 28 L N -0.565 120.656 121.223 -0.004 0.000 2.156 28 L HA 0.038 4.377 4.340 -0.002 0.000 0.208 28 L C 2.655 179.501 176.870 -0.041 0.000 1.095 28 L CA 1.783 56.620 54.840 -0.005 0.000 0.770 28 L CB -0.470 41.594 42.059 0.008 0.000 0.914 28 L HN 0.335 nan 8.230 nan 0.000 0.439 29 A N -0.422 122.377 122.820 -0.035 0.000 1.933 29 A HA -0.197 4.122 4.320 -0.002 0.000 0.218 29 A C 2.405 179.958 177.584 -0.051 0.000 1.175 29 A CA 1.657 53.670 52.037 -0.040 0.000 0.628 29 A CB -0.473 18.509 19.000 -0.030 0.000 0.814 29 A HN 0.470 nan 8.150 nan 0.000 0.444 30 R N -1.190 119.280 120.500 -0.051 0.000 2.075 30 R HA -0.057 4.282 4.340 -0.002 0.000 0.232 30 R C 2.133 178.380 176.300 -0.089 0.000 1.126 30 R CA 1.253 57.309 56.100 -0.072 0.000 0.963 30 R CB -0.578 29.685 30.300 -0.062 0.000 0.858 30 R HN 0.492 nan 8.270 nan 0.000 0.435 31 L N 1.028 122.233 121.223 -0.031 0.000 1.971 31 L HA -0.216 4.123 4.340 -0.002 0.000 0.215 31 L C 1.909 178.753 176.870 -0.043 0.000 1.072 31 L CA 1.799 56.654 54.840 0.026 0.000 0.758 31 L CB -0.594 41.509 42.059 0.073 0.000 0.889 31 L HN 0.073 nan 8.230 nan 0.000 0.433 32 L N -0.596 120.593 121.223 -0.057 0.000 2.079 32 L HA -0.209 4.130 4.340 -0.002 0.000 0.210 32 L C 2.366 179.186 176.870 -0.083 0.000 1.081 32 L CA 1.901 56.705 54.840 -0.060 0.000 0.752 32 L CB -0.657 41.367 42.059 -0.059 0.000 0.896 32 L HN 0.325 nan 8.230 nan 0.000 0.433 33 I N -2.287 118.223 120.570 -0.100 0.000 2.480 33 I HA -0.156 4.013 4.170 -0.002 0.000 0.251 33 I C 2.065 178.077 176.117 -0.175 0.000 1.124 33 I CA 0.432 61.669 61.300 -0.105 0.000 1.444 33 I CB -0.170 37.779 38.000 -0.086 0.000 1.098 33 I HN -0.022 nan 8.210 nan 0.000 0.428 34 V N -0.548 119.186 119.914 -0.301 0.000 2.649 34 V HA -0.127 3.992 4.120 -0.002 0.000 0.248 34 V C 0.227 175.910 176.094 -0.684 0.000 1.054 34 V CA 1.090 63.075 62.300 -0.526 0.000 1.073 34 V CB -0.507 30.855 31.823 -0.768 0.000 0.699 34 V HN 0.294 nan 8.190 nan 0.000 0.463 35 Y N 0.866 120.975 120.300 -0.318 0.000 2.747 35 Y HA 0.381 4.930 4.550 -0.001 0.000 0.362 35 Y C -1.475 173.974 175.900 -0.751 0.000 1.026 35 Y CA -3.418 54.211 58.100 -0.786 0.000 1.135 35 Y CB 0.210 38.070 38.460 -1.001 0.000 1.175 35 Y HN 0.112 nan 8.280 nan 0.000 0.643 36 P HA -0.239 nan 4.420 nan 0.000 0.217 36 P C 1.272 178.598 177.300 0.043 0.000 1.148 36 P CA 2.005 65.078 63.100 -0.045 0.000 0.834 36 P CB -0.024 31.716 31.700 0.066 0.000 0.783 37 W N 1.505 122.909 121.300 0.174 0.000 2.538 37 W HA -0.080 4.579 4.660 -0.002 0.000 0.254 37 W C 1.554 178.220 176.519 0.245 0.000 1.249 37 W CA 1.645 59.087 57.345 0.162 0.000 1.253 37 W CB -2.430 27.112 29.460 0.136 0.000 1.130 37 W HN -0.015 nan 8.180 nan 0.000 0.618 38 T N -2.081 112.418 114.554 -0.091 0.000 3.035 38 T HA -0.115 4.234 4.350 -0.002 0.000 0.268 38 T C 1.558 176.511 174.700 0.422 0.000 1.109 38 T CA 1.304 63.538 62.100 0.223 0.000 1.119 38 T CB -0.502 68.396 68.868 0.051 0.000 0.900 38 T HN 0.441 nan 8.240 nan 0.000 0.503 39 Q N 0.528 120.484 119.800 0.259 0.000 2.234 39 Q HA -0.035 4.304 4.340 -0.002 0.000 0.206 39 Q C 2.493 178.634 176.000 0.235 0.000 0.980 39 Q CA 0.927 56.889 55.803 0.265 0.000 0.869 39 Q CB -0.249 28.577 28.738 0.148 0.000 0.912 39 Q HN 0.531 nan 8.270 nan 0.000 0.436 40 R N 0.051 120.655 120.500 0.172 0.000 2.103 40 R HA -0.174 4.165 4.340 -0.002 0.000 0.242 40 R C 1.346 177.539 176.300 -0.178 0.000 1.142 40 R CA 1.474 57.553 56.100 -0.034 0.000 0.960 40 R CB -0.099 30.109 30.300 -0.153 0.000 0.858 40 R HN 0.235 nan 8.270 nan 0.000 0.439 41 F N -1.263 118.606 119.950 -0.135 0.000 2.748 41 F HA 0.030 4.556 4.527 -0.002 0.000 0.299 41 F C 0.657 175.990 175.800 -0.778 0.000 1.154 41 F CA 0.459 58.200 58.000 -0.431 0.000 1.446 41 F CB 0.236 38.893 39.000 -0.572 0.000 1.112 41 F HN -0.061 nan 8.300 nan 0.000 0.584 42 F N -0.902 118.994 119.950 -0.090 0.000 2.855 42 F HA 0.150 4.676 4.527 -0.002 0.000 0.317 42 F C 1.889 177.556 175.800 -0.222 0.000 1.169 42 F CA -0.337 57.416 58.000 -0.413 0.000 1.299 42 F CB -0.524 38.107 39.000 -0.616 0.000 0.962 42 F HN -0.104 nan 8.300 nan 0.000 0.506 43 S N -0.616 115.080 115.700 -0.007 0.000 2.400 43 S HA -0.236 4.233 4.470 -0.002 0.000 0.232 43 S C 2.170 176.832 174.600 0.104 0.000 1.025 43 S CA 1.439 59.669 58.200 0.050 0.000 0.993 43 S CB -0.820 62.384 63.200 0.007 0.000 0.808 43 S HN 0.440 nan 8.310 nan 0.000 0.478 44 S N 0.413 116.173 115.700 0.100 0.000 2.595 44 S HA 0.138 4.607 4.470 -0.002 0.000 0.235 44 S C 1.166 176.014 174.600 0.414 0.000 0.974 44 S CA 0.091 58.408 58.200 0.196 0.000 0.942 44 S CB -1.100 62.201 63.200 0.168 0.000 0.766 44 S HN 0.658 nan 8.310 nan 0.000 0.536 45 F N 1.734 121.748 119.950 0.106 0.000 2.776 45 F HA 0.317 4.843 4.527 -0.002 0.000 0.300 45 F C 2.000 177.839 175.800 0.065 0.000 1.116 45 F CA -0.143 57.914 58.000 0.094 0.000 1.375 45 F CB 0.172 39.247 39.000 0.125 0.000 1.109 45 F HN 0.566 nan 8.300 nan 0.000 0.585 46 G N 1.275 110.221 108.800 0.244 0.000 2.603 46 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.245 46 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.245 46 G C -0.514 174.461 174.900 0.124 0.000 1.195 46 G CA -0.308 44.877 45.100 0.142 0.000 0.953 46 G HN 0.272 nan 8.290 nan 0.000 0.566 47 N N 1.366 120.121 118.700 0.093 0.000 2.411 47 N HA 0.542 5.281 4.740 -0.002 0.000 0.259 47 N C 0.619 176.177 175.510 0.080 0.000 1.103 47 N CA 0.041 53.135 53.050 0.074 0.000 0.954 47 N CB 0.247 38.764 38.487 0.049 0.000 1.085 47 N HN 0.551 nan 8.380 nan 0.000 0.485 48 L N 2.469 123.739 121.223 0.079 0.000 3.358 48 L HA 0.150 4.490 4.340 -0.002 0.000 0.301 48 L C 1.614 178.516 176.870 0.053 0.000 1.276 48 L CA -0.158 54.725 54.840 0.072 0.000 1.028 48 L CB -0.013 42.103 42.059 0.095 0.000 1.421 48 L HN 0.574 nan 8.230 nan 0.000 0.604 49 S N -0.226 115.501 115.700 0.045 0.000 2.353 49 S HA -0.111 4.358 4.470 -0.002 0.000 0.222 49 S C 1.081 175.698 174.600 0.028 0.000 1.035 49 S CA 1.079 59.300 58.200 0.036 0.000 1.025 49 S CB -0.291 62.927 63.200 0.031 0.000 0.902 49 S HN 0.490 nan 8.310 nan 0.000 0.440 50 S N 0.786 116.499 115.700 0.022 0.000 2.638 50 S HA 0.585 5.054 4.470 -0.002 0.000 0.302 50 S C -2.273 172.332 174.600 0.008 0.000 1.096 50 S CA -1.583 56.625 58.200 0.014 0.000 0.953 50 S CB 1.854 65.060 63.200 0.010 0.000 1.107 50 S HN 0.118 nan 8.310 nan 0.000 0.503 51 P HA -0.067 nan 4.420 nan 0.000 0.217 51 P C 1.226 178.522 177.300 -0.007 0.000 1.150 51 P CA 1.493 64.588 63.100 -0.008 0.000 0.832 51 P CB -0.600 31.090 31.700 -0.016 0.000 0.787 52 T N -0.021 114.531 114.554 -0.004 0.000 2.833 52 T HA -0.037 4.312 4.350 -0.002 0.000 0.269 52 T C 2.084 176.784 174.700 -0.000 0.000 1.054 52 T CA 1.503 63.600 62.100 -0.004 0.000 1.135 52 T CB -0.635 68.231 68.868 -0.004 0.000 0.869 52 T HN 0.112 nan 8.240 nan 0.000 0.466 53 A N 1.170 123.994 122.820 0.006 0.000 1.929 53 A HA 0.129 4.448 4.320 -0.002 0.000 0.216 53 A C 2.252 179.846 177.584 0.016 0.000 1.176 53 A CA 0.741 52.786 52.037 0.013 0.000 0.628 53 A CB -0.595 18.417 19.000 0.020 0.000 0.816 53 A HN 0.508 nan 8.150 nan 0.000 0.444 54 I N -0.421 120.159 120.570 0.015 0.000 2.315 54 I HA -0.179 3.990 4.170 -0.002 0.000 0.248 54 I C 2.175 178.295 176.117 0.005 0.000 1.117 54 I CA 0.568 61.878 61.300 0.017 0.000 1.404 54 I CB -0.236 37.769 38.000 0.007 0.000 1.071 54 I HN 0.197 nan 8.210 nan 0.000 0.419 55 L N 0.727 121.948 121.223 -0.004 0.000 2.141 55 L HA -0.079 4.260 4.340 -0.002 0.000 0.209 55 L C 2.385 179.250 176.870 -0.009 0.000 1.094 55 L CA 2.032 56.867 54.840 -0.010 0.000 0.763 55 L CB -1.682 40.369 42.059 -0.013 0.000 0.908 55 L HN 0.255 nan 8.230 nan 0.000 0.437 56 G N -1.442 107.355 108.800 -0.005 0.000 2.662 56 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.212 56 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.212 56 G C 0.865 175.759 174.900 -0.010 0.000 1.141 56 G CA -0.272 44.823 45.100 -0.008 0.000 0.797 56 G HN 0.342 nan 8.290 nan 0.000 0.531 57 N N 1.560 120.258 118.700 -0.003 0.000 2.315 57 N HA 0.014 4.753 4.740 -0.002 0.000 0.270 57 N C -1.431 174.055 175.510 -0.040 0.000 1.329 57 N CA -0.819 52.225 53.050 -0.009 0.000 0.860 57 N CB 1.568 40.068 38.487 0.021 0.000 1.095 57 N HN -0.044 nan 8.380 nan 0.000 0.487 58 P HA -0.112 nan 4.420 nan 0.000 0.218 58 P C 1.304 178.529 177.300 -0.125 0.000 1.148 58 P CA 1.510 64.567 63.100 -0.071 0.000 0.822 58 P CB 0.202 31.866 31.700 -0.059 0.000 0.784 59 M N -2.109 117.357 119.600 -0.223 0.000 2.447 59 M HA -0.051 4.428 4.480 -0.002 0.000 0.264 59 M C 1.767 177.778 176.300 -0.481 0.000 1.095 59 M CA 0.978 55.998 55.300 -0.466 0.000 1.125 59 M CB -0.433 31.677 32.600 -0.816 0.000 1.389 59 M HN -0.188 nan 8.290 nan 0.000 0.459 60 V N 0.631 120.421 119.914 -0.207 0.000 2.323 60 V HA -0.210 3.909 4.120 -0.002 0.000 0.244 60 V C 2.349 178.459 176.094 0.027 0.000 1.041 60 V CA 1.730 64.042 62.300 0.020 0.000 1.025 60 V CB -0.596 31.257 31.823 0.049 0.000 0.656 60 V HN 0.433 nan 8.190 nan 0.000 0.451 61 R N 0.290 120.779 120.500 -0.017 0.000 2.073 61 R HA -0.127 4.212 4.340 -0.002 0.000 0.234 61 R C 2.443 178.744 176.300 0.001 0.000 1.134 61 R CA 1.522 57.617 56.100 -0.009 0.000 0.952 61 R CB -0.689 29.598 30.300 -0.022 0.000 0.850 61 R HN 0.519 nan 8.270 nan 0.000 0.433 62 A N 0.431 123.238 122.820 -0.021 0.000 1.940 62 A HA -0.239 4.080 4.320 -0.002 0.000 0.219 62 A C 1.923 179.549 177.584 0.071 0.000 1.176 62 A CA 1.872 53.907 52.037 -0.002 0.000 0.631 62 A CB -0.584 18.386 19.000 -0.050 0.000 0.814 62 A HN 0.395 nan 8.150 nan 0.000 0.446 63 H N -0.895 118.174 119.070 -0.002 0.000 2.415 63 H HA 0.140 4.695 4.556 -0.002 0.000 0.297 63 H C 2.167 177.578 175.328 0.138 0.000 1.048 63 H CA 1.404 57.529 56.048 0.128 0.000 1.365 63 H CB -0.568 29.381 29.762 0.312 0.000 1.421 63 H HN 0.303 nan 8.280 nan 0.000 0.533 64 G N 0.959 109.792 108.800 0.054 0.000 2.469 64 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.219 64 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.219 64 G C 1.716 176.612 174.900 -0.008 0.000 1.150 64 G CA 0.981 46.078 45.100 -0.004 0.000 0.763 64 G HN 0.464 nan 8.290 nan 0.000 0.561 65 K N 0.680 121.086 120.400 0.009 0.000 2.063 65 K HA -0.124 4.195 4.320 -0.002 0.000 0.208 65 K C 2.445 179.072 176.600 0.044 0.000 1.048 65 K CA 1.503 57.807 56.287 0.028 0.000 0.928 65 K CB -0.214 32.300 32.500 0.023 0.000 0.713 65 K HN 0.259 nan 8.250 nan 0.000 0.442 66 K N 0.255 120.662 120.400 0.013 0.000 2.097 66 K HA -0.083 4.236 4.320 -0.002 0.000 0.206 66 K C 2.045 178.659 176.600 0.024 0.000 1.049 66 K CA 1.202 57.503 56.287 0.024 0.000 0.933 66 K CB 0.012 32.533 32.500 0.037 0.000 0.717 66 K HN -0.006 nan 8.250 nan 0.000 0.442 67 V N 1.774 121.664 119.914 -0.040 0.000 2.295 67 V HA -0.223 3.897 4.120 -0.002 0.000 0.246 67 V C 2.178 178.436 176.094 0.275 0.000 1.049 67 V CA 1.540 63.881 62.300 0.069 0.000 1.024 67 V CB -0.301 31.545 31.823 0.038 0.000 0.648 67 V HN 0.304 nan 8.190 nan 0.000 0.447 68 L N -0.431 120.955 121.223 0.272 0.000 2.217 68 L HA -0.136 4.203 4.340 -0.002 0.000 0.211 68 L C 2.546 179.703 176.870 0.479 0.000 1.107 68 L CA 1.529 56.620 54.840 0.418 0.000 0.783 68 L CB -0.528 41.699 42.059 0.281 0.000 0.919 68 L HN 0.395 nan 8.230 nan 0.000 0.442 69 T N -1.660 113.079 114.554 0.308 0.000 2.867 69 T HA -0.184 4.165 4.350 -0.002 0.000 0.268 69 T C 2.089 176.917 174.700 0.212 0.000 1.057 69 T CA 1.546 63.812 62.100 0.277 0.000 1.136 69 T CB -0.028 68.935 68.868 0.157 0.000 0.874 69 T HN 0.275 nan 8.240 nan 0.000 0.466 70 S N 0.276 116.076 115.700 0.166 0.000 2.368 70 S HA -0.044 4.425 4.470 -0.002 0.000 0.224 70 S C 1.690 176.361 174.600 0.117 0.000 1.029 70 S CA 0.855 59.090 58.200 0.058 0.000 0.988 70 S CB -0.528 62.697 63.200 0.042 0.000 0.838 70 S HN 0.469 nan 8.310 nan 0.000 0.462 71 F N 1.806 121.828 119.950 0.120 0.000 2.216 71 F HA 0.081 4.607 4.527 -0.002 0.000 0.300 71 F C 2.525 178.126 175.800 -0.333 0.000 1.085 71 F CA 0.970 58.955 58.000 -0.024 0.000 1.326 71 F CB -0.804 38.170 39.000 -0.044 0.000 1.027 71 F HN 0.360 nan 8.300 nan 0.000 0.497 72 G N -0.325 108.399 108.800 -0.126 0.000 2.440 72 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.218 72 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.218 72 G C 1.415 176.217 174.900 -0.163 0.000 1.154 72 G CA 1.187 46.116 45.100 -0.286 0.000 0.767 72 G HN 0.236 nan 8.290 nan 0.000 0.552 73 D N 1.020 121.393 120.400 -0.046 0.000 2.182 73 D HA -0.077 4.562 4.640 -0.002 0.000 0.201 73 D C 2.746 179.017 176.300 -0.049 0.000 0.986 73 D CA 1.222 55.182 54.000 -0.066 0.000 0.847 73 D CB -0.212 40.500 40.800 -0.146 0.000 0.942 73 D HN 0.360 nan 8.370 nan 0.000 0.467 74 A N 0.549 123.378 122.820 0.015 0.000 1.970 74 A HA -0.045 4.274 4.320 -0.002 0.000 0.216 74 A C 2.421 179.898 177.584 -0.178 0.000 1.170 74 A CA 0.541 52.598 52.037 0.033 0.000 0.645 74 A CB -0.319 18.701 19.000 0.033 0.000 0.816 74 A HN 0.131 nan 8.150 nan 0.000 0.447 75 V N 0.004 119.726 119.914 -0.321 0.000 2.970 75 V HA -0.163 3.956 4.120 -0.002 0.000 0.260 75 V C 2.095 178.010 176.094 -0.298 0.000 1.100 75 V CA 2.008 64.038 62.300 -0.450 0.000 1.122 75 V CB -0.559 30.796 31.823 -0.780 0.000 0.721 75 V HN 0.549 nan 8.190 nan 0.000 0.483 76 K N 0.217 120.502 120.400 -0.191 0.000 2.314 76 K HA 0.096 4.415 4.320 -0.002 0.000 0.198 76 K C 0.346 176.885 176.600 -0.101 0.000 1.045 76 K CA 0.546 56.769 56.287 -0.108 0.000 0.988 76 K CB 0.097 32.568 32.500 -0.050 0.000 0.783 76 K HN 0.384 nan 8.250 nan 0.000 0.484 77 N N 0.732 119.370 118.700 -0.104 0.000 2.723 77 N HA 0.203 4.942 4.740 -0.002 0.000 0.290 77 N C 0.214 175.676 175.510 -0.080 0.000 1.882 77 N CA -0.089 52.919 53.050 -0.071 0.000 0.851 77 N CB 0.630 39.099 38.487 -0.030 0.000 1.234 77 N HN -0.079 nan 8.380 nan 0.000 0.491 78 L N -0.420 120.695 121.223 -0.180 0.000 2.081 78 L HA -0.191 4.148 4.340 -0.002 0.000 0.212 78 L C 0.939 177.841 176.870 0.054 0.000 1.080 78 L CA 1.294 55.982 54.840 -0.254 0.000 0.754 78 L CB 0.005 41.631 42.059 -0.721 0.000 0.893 78 L HN 0.412 nan 8.230 nan 0.000 0.433 79 D N -0.899 119.536 120.400 0.058 0.000 2.349 79 D HA -0.062 4.577 4.640 -0.002 0.000 0.215 79 D C 0.710 177.061 176.300 0.086 0.000 1.016 79 D CA 0.592 54.670 54.000 0.130 0.000 0.870 79 D CB 0.036 40.886 40.800 0.085 0.000 0.917 79 D HN 0.206 nan 8.370 nan 0.000 0.524 80 N N 0.244 118.979 118.700 0.059 0.000 2.497 80 N HA 0.199 4.938 4.740 -0.002 0.000 0.284 80 N C 1.109 176.661 175.510 0.071 0.000 1.459 80 N CA -0.084 52.996 53.050 0.049 0.000 0.899 80 N CB 0.258 38.759 38.487 0.023 0.000 1.316 80 N HN -0.014 nan 8.380 nan 0.000 0.500 81 I N -0.033 120.594 120.570 0.095 0.000 2.252 81 I HA -0.225 3.944 4.170 -0.002 0.000 0.245 81 I C 2.366 178.567 176.117 0.140 0.000 1.102 81 I CA 0.888 62.264 61.300 0.128 0.000 1.385 81 I CB -0.002 38.036 38.000 0.064 0.000 1.064 81 I HN 0.288 nan 8.210 nan 0.000 0.414 82 K N 1.477 121.925 120.400 0.080 0.000 2.074 82 K HA -0.254 4.065 4.320 -0.002 0.000 0.209 82 K C 1.615 178.261 176.600 0.076 0.000 1.048 82 K CA 2.441 58.767 56.287 0.064 0.000 0.926 82 K CB -0.140 32.385 32.500 0.042 0.000 0.713 82 K HN 0.349 nan 8.250 nan 0.000 0.444 83 N N -0.340 118.398 118.700 0.064 0.000 2.220 83 N HA -0.051 4.688 4.740 -0.002 0.000 0.182 83 N C 1.566 177.089 175.510 0.021 0.000 1.023 83 N CA 1.610 54.681 53.050 0.035 0.000 0.856 83 N CB -0.429 38.068 38.487 0.016 0.000 0.997 83 N HN 0.100 nan 8.380 nan 0.000 0.429 84 T N 0.185 114.759 114.554 0.033 0.000 2.721 84 T HA -0.145 4.204 4.350 -0.002 0.000 0.268 84 T C 0.629 175.183 174.700 -0.244 0.000 1.038 84 T CA 1.277 63.325 62.100 -0.086 0.000 1.145 84 T CB -0.369 68.474 68.868 -0.041 0.000 0.858 84 T HN 0.190 nan 8.240 nan 0.000 0.459 85 F N 0.308 120.203 119.950 -0.092 0.000 2.668 85 F HA 0.556 5.082 4.527 -0.002 0.000 0.297 85 F C 1.771 177.516 175.800 -0.092 0.000 1.124 85 F CA -0.783 57.149 58.000 -0.113 0.000 1.353 85 F CB -0.494 38.405 39.000 -0.168 0.000 0.992 85 F HN 0.074 nan 8.300 nan 0.000 0.524 86 A N -0.011 122.830 122.820 0.036 0.000 1.858 86 A HA -0.218 4.101 4.320 -0.002 0.000 0.216 86 A C 2.192 179.769 177.584 -0.011 0.000 1.190 86 A CA 1.570 53.612 52.037 0.008 0.000 0.617 86 A CB -0.492 18.503 19.000 -0.007 0.000 0.827 86 A HN 0.419 nan 8.150 nan 0.000 0.443 87 Q N -0.629 119.152 119.800 -0.030 0.000 2.170 87 Q HA -0.021 4.318 4.340 -0.002 0.000 0.203 87 Q C 2.005 178.005 176.000 -0.002 0.000 0.976 87 Q CA 1.069 56.855 55.803 -0.029 0.000 0.858 87 Q CB -0.256 28.455 28.738 -0.045 0.000 0.907 87 Q HN 0.650 nan 8.270 nan 0.000 0.433 88 L N 0.003 121.238 121.223 0.020 0.000 2.217 88 L HA -0.115 4.224 4.340 -0.002 0.000 0.211 88 L C 2.500 179.481 176.870 0.185 0.000 1.107 88 L CA 0.579 55.498 54.840 0.131 0.000 0.783 88 L CB -0.229 41.904 42.059 0.124 0.000 0.919 88 L HN 0.197 nan 8.230 nan 0.000 0.442 89 S N -0.328 115.406 115.700 0.057 0.000 2.402 89 S HA -0.165 4.304 4.470 -0.002 0.000 0.229 89 S C 1.763 176.340 174.600 -0.038 0.000 1.021 89 S CA 1.106 59.300 58.200 -0.010 0.000 0.974 89 S CB 0.017 63.181 63.200 -0.060 0.000 0.800 89 S HN 0.432 nan 8.310 nan 0.000 0.484 90 E N 0.205 120.383 120.200 -0.036 0.000 2.072 90 E HA -0.097 4.252 4.350 -0.002 0.000 0.190 90 E C 2.039 178.598 176.600 -0.068 0.000 0.982 90 E CA 1.103 57.462 56.400 -0.069 0.000 0.803 90 E CB -0.238 29.428 29.700 -0.056 0.000 0.755 90 E HN 0.401 nan 8.360 nan 0.000 0.453 91 L N 0.634 121.833 121.223 -0.041 0.000 2.017 91 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 91 L C 1.954 178.710 176.870 -0.191 0.000 1.073 91 L CA 2.017 56.783 54.840 -0.122 0.000 0.745 91 L CB -0.399 41.571 42.059 -0.147 0.000 0.894 91 L HN 0.085 nan 8.230 nan 0.000 0.432 92 H N -1.982 117.103 119.070 0.025 0.000 2.395 92 H HA -0.075 4.480 4.556 -0.002 0.000 0.299 92 H C 2.181 177.589 175.328 0.134 0.000 1.070 92 H CA 1.842 57.970 56.048 0.134 0.000 1.356 92 H CB -0.386 29.553 29.762 0.294 0.000 1.401 92 H HN 0.412 nan 8.280 nan 0.000 0.524 93 C N 0.128 119.511 119.300 0.138 0.000 2.739 93 C HA -0.031 4.428 4.460 -0.002 0.000 0.285 93 C C 2.251 177.147 174.990 -0.157 0.000 1.301 93 C CA 0.546 59.577 59.018 0.023 0.000 1.700 93 C CB -0.275 27.199 27.740 -0.444 0.000 2.147 93 C HN 0.576 nan 8.230 nan 0.000 0.510 94 D N 0.858 121.130 120.400 -0.213 0.000 2.144 94 D HA -0.063 4.576 4.640 -0.002 0.000 0.200 94 D C 2.062 178.105 176.300 -0.428 0.000 0.978 94 D CA 1.267 55.107 54.000 -0.266 0.000 0.833 94 D CB -0.294 40.426 40.800 -0.134 0.000 0.961 94 D HN 0.328 nan 8.370 nan 0.000 0.470 95 K N -0.028 120.194 120.400 -0.298 0.000 2.017 95 K HA 0.085 4.404 4.320 -0.002 0.000 0.207 95 K C 1.816 178.273 176.600 -0.239 0.000 1.035 95 K CA 0.383 56.533 56.287 -0.227 0.000 0.947 95 K CB -0.415 32.002 32.500 -0.137 0.000 0.749 95 K HN -0.043 nan 8.250 nan 0.000 0.443 96 L N 0.218 121.343 121.223 -0.164 0.000 2.240 96 L HA 0.041 4.380 4.340 -0.002 0.000 0.211 96 L C -0.163 176.828 176.870 0.201 0.000 1.106 96 L CA 1.235 56.086 54.840 0.019 0.000 0.793 96 L CB -1.343 40.723 42.059 0.012 0.000 0.927 96 L HN 0.476 nan 8.230 nan 0.000 0.446 97 H N -2.541 116.645 119.070 0.193 0.000 2.880 97 H HA -0.093 4.462 4.556 -0.002 0.000 0.304 97 H C -0.093 175.414 175.328 0.299 0.000 1.259 97 H CA -0.099 56.083 56.048 0.224 0.000 1.153 97 H CB -1.714 28.142 29.762 0.157 0.000 1.395 97 H HN 0.017 nan 8.280 nan 0.000 0.420 98 V N 0.567 120.650 119.914 0.282 0.000 2.583 98 V HA 0.057 4.176 4.120 -0.002 0.000 0.287 98 V C 0.942 176.976 176.094 -0.101 0.000 1.051 98 V CA -0.054 62.251 62.300 0.009 0.000 1.010 98 V CB 1.480 33.174 31.823 -0.216 0.000 0.988 98 V HN 0.396 nan 8.190 nan 0.000 0.478 99 D N 5.000 125.302 120.400 -0.164 0.000 2.312 99 D HA 0.276 4.915 4.640 -0.002 0.000 0.252 99 D C -1.649 174.332 176.300 -0.531 0.000 1.150 99 D CA -1.537 52.314 54.000 -0.248 0.000 0.870 99 D CB 1.794 42.520 40.800 -0.122 0.000 1.153 99 D HN 0.256 nan 8.370 nan 0.000 0.457 100 P HA -0.187 nan 4.420 nan 0.000 0.219 100 P C 0.738 177.877 177.300 -0.268 0.000 1.144 100 P CA 0.845 63.654 63.100 -0.485 0.000 0.806 100 P CB 0.212 31.810 31.700 -0.169 0.000 0.771 101 E N -0.019 120.057 120.200 -0.205 0.000 2.338 101 E HA -0.144 4.205 4.350 -0.002 0.000 0.197 101 E C 1.191 177.751 176.600 -0.067 0.000 1.007 101 E CA 1.308 57.655 56.400 -0.088 0.000 0.849 101 E CB -1.020 28.636 29.700 -0.072 0.000 0.774 101 E HN 0.319 nan 8.360 nan 0.000 0.506 102 N N -1.175 117.429 118.700 -0.161 0.000 2.424 102 N HA 0.027 4.766 4.740 -0.002 0.000 0.178 102 N C 0.603 176.129 175.510 0.027 0.000 1.060 102 N CA 0.227 53.232 53.050 -0.076 0.000 0.901 102 N CB 0.040 38.471 38.487 -0.094 0.000 0.979 102 N HN 0.081 nan 8.380 nan 0.000 0.451 103 F N 1.186 121.155 119.950 0.032 0.000 2.206 103 F HA 0.096 4.622 4.527 -0.002 0.000 0.298 103 F C 2.447 178.287 175.800 0.067 0.000 1.090 103 F CA 0.588 58.609 58.000 0.035 0.000 1.323 103 F CB -0.418 38.592 39.000 0.016 0.000 1.028 103 F HN 0.004 nan 8.300 nan 0.000 0.492 104 R N 1.061 121.702 120.500 0.235 0.000 2.092 104 R HA -0.108 4.231 4.340 -0.002 0.000 0.231 104 R C 2.096 178.473 176.300 0.128 0.000 1.119 104 R CA 1.127 57.329 56.100 0.171 0.000 0.970 104 R CB -0.692 29.681 30.300 0.123 0.000 0.864 104 R HN 0.313 nan 8.270 nan 0.000 0.440 105 L N 0.688 121.953 121.223 0.070 0.000 2.056 105 L HA -0.192 4.147 4.340 -0.002 0.000 0.207 105 L C 2.556 179.506 176.870 0.133 0.000 1.078 105 L CA 0.678 55.529 54.840 0.020 0.000 0.749 105 L CB -0.489 41.434 42.059 -0.226 0.000 0.901 105 L HN 0.181 nan 8.230 nan 0.000 0.433 106 L N 0.280 121.601 121.223 0.163 0.000 2.046 106 L HA -0.078 4.261 4.340 -0.002 0.000 0.208 106 L C 2.334 179.308 176.870 0.173 0.000 1.077 106 L CA 2.080 57.033 54.840 0.188 0.000 0.747 106 L CB -1.028 41.171 42.059 0.233 0.000 0.896 106 L HN 0.134 nan 8.230 nan 0.000 0.432 107 G N -1.335 107.588 108.800 0.204 0.000 2.422 107 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.218 107 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.218 107 G C 1.264 176.241 174.900 0.129 0.000 1.146 107 G CA 0.829 46.041 45.100 0.186 0.000 0.769 107 G HN 0.401 nan 8.290 nan 0.000 0.547 108 D N 0.253 120.737 120.400 0.140 0.000 2.178 108 D HA -0.011 4.629 4.640 -0.002 0.000 0.202 108 D C 2.453 178.816 176.300 0.106 0.000 0.974 108 D CA 0.295 54.373 54.000 0.131 0.000 0.841 108 D CB -0.030 40.857 40.800 0.144 0.000 0.953 108 D HN 0.349 nan 8.370 nan 0.000 0.478 109 I N 0.067 120.702 120.570 0.109 0.000 2.333 109 I HA -0.181 3.988 4.170 -0.002 0.000 0.246 109 I C 2.200 178.312 176.117 -0.009 0.000 1.106 109 I CA 0.248 61.588 61.300 0.066 0.000 1.411 109 I CB 0.030 38.084 38.000 0.089 0.000 1.082 109 I HN 0.012 nan 8.210 nan 0.000 0.420 110 L N 1.040 122.246 121.223 -0.029 0.000 2.013 110 L HA -0.253 4.086 4.340 -0.002 0.000 0.212 110 L C 2.343 179.112 176.870 -0.169 0.000 1.073 110 L CA 1.978 56.739 54.840 -0.132 0.000 0.753 110 L CB -0.511 41.420 42.059 -0.213 0.000 0.890 110 L HN 0.106 nan 8.230 nan 0.000 0.432 111 I N -0.347 120.176 120.570 -0.079 0.000 2.208 111 I HA -0.327 3.842 4.170 -0.002 0.000 0.245 111 I C 2.608 178.635 176.117 -0.149 0.000 1.097 111 I CA 1.783 63.050 61.300 -0.056 0.000 1.363 111 I CB -0.854 37.221 38.000 0.125 0.000 1.051 111 I HN 0.338 nan 8.210 nan 0.000 0.413 112 I N -0.014 120.512 120.570 -0.073 0.000 2.315 112 I HA -0.226 3.943 4.170 -0.002 0.000 0.248 112 I C 2.519 178.556 176.117 -0.135 0.000 1.117 112 I CA 0.818 62.072 61.300 -0.076 0.000 1.404 112 I CB -0.201 37.789 38.000 -0.017 0.000 1.071 112 I HN -0.016 nan 8.210 nan 0.000 0.419 113 V N 0.924 120.749 119.914 -0.148 0.000 2.358 113 V HA -0.255 3.864 4.120 -0.002 0.000 0.246 113 V C 2.364 178.333 176.094 -0.208 0.000 1.047 113 V CA 1.559 63.769 62.300 -0.152 0.000 1.035 113 V CB -0.432 31.280 31.823 -0.185 0.000 0.658 113 V HN 0.359 nan 8.190 nan 0.000 0.452 114 L N 0.106 121.119 121.223 -0.349 0.000 2.046 114 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 114 L C 2.757 179.320 176.870 -0.511 0.000 1.077 114 L CA 1.615 56.204 54.840 -0.418 0.000 0.747 114 L CB -0.815 40.782 42.059 -0.770 0.000 0.896 114 L HN 0.380 nan 8.230 nan 0.000 0.432 115 A N 0.009 122.347 122.820 -0.802 0.000 1.940 115 A HA -0.192 4.127 4.320 -0.002 0.000 0.219 115 A C 2.409 179.886 177.584 -0.179 0.000 1.176 115 A CA 1.844 53.507 52.037 -0.624 0.000 0.631 115 A CB -0.609 18.207 19.000 -0.306 0.000 0.814 115 A HN 0.430 nan 8.150 nan 0.000 0.446 116 A N -2.074 120.679 122.820 -0.112 0.000 2.119 116 A HA 0.057 4.376 4.320 -0.002 0.000 0.216 116 A C 1.753 179.277 177.584 -0.100 0.000 1.152 116 A CA 1.401 53.404 52.037 -0.057 0.000 0.708 116 A CB -0.554 18.432 19.000 -0.023 0.000 0.805 116 A HN 0.615 nan 8.150 nan 0.000 0.460 117 H N -2.940 115.977 119.070 -0.255 0.000 2.592 117 H HA 0.296 4.851 4.556 -0.002 0.000 0.265 117 H C 0.501 175.381 175.328 -0.747 0.000 0.955 117 H CA 0.742 56.504 56.048 -0.477 0.000 1.175 117 H CB 0.182 29.597 29.762 -0.578 0.000 1.433 117 H HN 0.546 nan 8.280 nan 0.000 0.537 118 F N -1.140 118.774 119.950 -0.059 0.000 2.728 118 F HA 0.472 4.998 4.527 -0.001 0.000 0.314 118 F C 1.598 177.408 175.800 0.017 0.000 1.094 118 F CA 0.376 58.366 58.000 -0.018 0.000 1.217 118 F CB 0.329 39.334 39.000 0.009 0.000 1.056 118 F HN 0.162 nan 8.300 nan 0.000 0.577 119 A N 1.178 124.067 122.820 0.116 0.000 5.483 119 A HA -0.404 3.915 4.320 -0.002 0.000 0.309 119 A C 1.718 179.407 177.584 0.174 0.000 1.898 119 A CA 1.827 53.923 52.037 0.099 0.000 0.716 119 A CB -1.447 17.577 19.000 0.039 0.000 1.309 119 A HN 0.345 nan 8.150 nan 0.000 0.380 120 K N 0.492 120.968 120.400 0.126 0.000 2.360 120 K HA -0.114 4.205 4.320 -0.002 0.000 0.201 120 K C 1.810 178.498 176.600 0.146 0.000 1.046 120 K CA 1.278 57.639 56.287 0.123 0.000 0.945 120 K CB -0.132 32.415 32.500 0.078 0.000 0.750 120 K HN 0.638 nan 8.250 nan 0.000 0.464 121 E N 0.262 120.575 120.200 0.188 0.000 2.338 121 E HA -0.131 4.218 4.350 -0.002 0.000 0.197 121 E C -0.240 176.488 176.600 0.214 0.000 1.007 121 E CA 0.230 56.743 56.400 0.189 0.000 0.849 121 E CB 0.123 29.967 29.700 0.240 0.000 0.774 121 E HN 0.091 nan 8.360 nan 0.000 0.506 122 F N 2.497 122.496 119.950 0.081 0.000 2.573 122 F HA 0.106 4.632 4.527 -0.002 0.000 0.349 122 F C 0.182 176.012 175.800 0.049 0.000 1.213 122 F CA -0.439 57.587 58.000 0.044 0.000 1.300 122 F CB -0.316 38.715 39.000 0.052 0.000 1.661 122 F HN -0.204 nan 8.300 nan 0.000 0.616 123 T N 1.952 116.444 114.554 -0.103 0.000 2.856 123 T HA 0.168 4.517 4.350 -0.002 0.000 0.306 123 T C -1.597 172.983 174.700 -0.201 0.000 1.062 123 T CA -1.374 60.666 62.100 -0.099 0.000 1.083 123 T CB 1.214 70.052 68.868 -0.050 0.000 0.984 123 T HN 0.211 nan 8.240 nan 0.000 0.542 124 P HA -0.163 nan 4.420 nan 0.000 0.216 124 P C 1.600 178.836 177.300 -0.107 0.000 1.150 124 P CA 1.131 64.175 63.100 -0.094 0.000 0.843 124 P CB 0.040 31.721 31.700 -0.032 0.000 0.787 125 E N -1.078 119.071 120.200 -0.084 0.000 2.150 125 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 125 E C 2.228 178.779 176.600 -0.083 0.000 0.985 125 E CA 0.879 57.243 56.400 -0.059 0.000 0.814 125 E CB -1.686 27.993 29.700 -0.035 0.000 0.752 125 E HN 0.282 nan 8.360 nan 0.000 0.466 126 C N 1.291 120.495 119.300 -0.161 0.000 2.476 126 C HA -0.088 4.371 4.460 -0.002 0.000 0.278 126 C C 2.910 177.759 174.990 -0.234 0.000 1.274 126 C CA 1.216 60.128 59.018 -0.175 0.000 1.713 126 C CB -0.787 26.773 27.740 -0.299 0.000 2.039 126 C HN 0.521 nan 8.230 nan 0.000 0.484 127 Q N 0.356 119.827 119.800 -0.548 0.000 2.061 127 Q HA -0.187 4.152 4.340 -0.002 0.000 0.204 127 Q C 2.269 178.283 176.000 0.023 0.000 0.984 127 Q CA 2.211 57.806 55.803 -0.347 0.000 0.846 127 Q CB -0.320 28.291 28.738 -0.212 0.000 0.902 127 Q HN 0.731 nan 8.270 nan 0.000 0.421 128 A N 0.475 123.290 122.820 -0.009 0.000 1.972 128 A HA -0.094 4.225 4.320 -0.002 0.000 0.219 128 A C 2.218 179.842 177.584 0.068 0.000 1.169 128 A CA 1.600 53.660 52.037 0.038 0.000 0.635 128 A CB -0.801 18.205 19.000 0.010 0.000 0.810 128 A HN 0.568 nan 8.150 nan 0.000 0.446 129 A N -1.603 121.248 122.820 0.053 0.000 1.930 129 A HA -0.084 4.235 4.320 -0.002 0.000 0.217 129 A C 1.921 179.502 177.584 -0.004 0.000 1.175 129 A CA 1.263 53.316 52.037 0.027 0.000 0.627 129 A CB -0.717 18.244 19.000 -0.065 0.000 0.815 129 A HN 0.727 nan 8.150 nan 0.000 0.443 130 W N -0.073 121.263 121.300 0.061 0.000 2.453 130 W HA -0.042 4.617 4.660 -0.001 0.000 0.289 130 W C 2.582 179.175 176.519 0.123 0.000 1.215 130 W CA 0.955 58.362 57.345 0.104 0.000 1.297 130 W CB -0.114 29.442 29.460 0.159 0.000 1.113 130 W HN 0.281 nan 8.180 nan 0.000 0.551 131 Q N 0.844 120.825 119.800 0.302 0.000 2.045 131 Q HA -0.270 4.069 4.340 -0.002 0.000 0.206 131 Q C 2.015 178.109 176.000 0.157 0.000 0.991 131 Q CA 1.881 57.809 55.803 0.208 0.000 0.851 131 Q CB -0.917 27.906 28.738 0.142 0.000 0.911 131 Q HN 0.397 nan 8.270 nan 0.000 0.418 132 K N 0.401 120.875 120.400 0.123 0.000 2.044 132 K HA -0.209 4.110 4.320 -0.002 0.000 0.210 132 K C 2.183 178.876 176.600 0.155 0.000 1.049 132 K CA 1.239 57.566 56.287 0.067 0.000 0.927 132 K CB -0.246 32.271 32.500 0.029 0.000 0.713 132 K HN 0.078 nan 8.250 nan 0.000 0.443 133 L N 1.028 122.418 121.223 0.279 0.000 1.970 133 L HA -0.166 4.173 4.340 -0.002 0.000 0.212 133 L C 2.137 179.130 176.870 0.205 0.000 1.071 133 L CA 1.532 56.525 54.840 0.256 0.000 0.751 133 L CB -0.693 41.337 42.059 -0.049 0.000 0.889 133 L HN 0.048 nan 8.230 nan 0.000 0.432 134 V N -0.367 119.703 119.914 0.261 0.000 2.453 134 V HA -0.334 3.785 4.120 -0.002 0.000 0.252 134 V C 2.824 179.023 176.094 0.175 0.000 1.068 134 V CA 1.976 64.453 62.300 0.294 0.000 1.070 134 V CB -0.674 31.312 31.823 0.272 0.000 0.664 134 V HN 0.437 nan 8.190 nan 0.000 0.461 135 R N 0.104 120.667 120.500 0.106 0.000 2.055 135 R HA -0.086 4.253 4.340 -0.002 0.000 0.228 135 R C 2.320 178.593 176.300 -0.046 0.000 1.143 135 R CA 1.776 57.891 56.100 0.025 0.000 0.945 135 R CB -1.132 29.132 30.300 -0.061 0.000 0.841 135 R HN 0.487 nan 8.270 nan 0.000 0.429 136 V N -0.708 119.154 119.914 -0.087 0.000 2.392 136 V HA -0.179 3.940 4.120 -0.002 0.000 0.249 136 V C 1.846 177.880 176.094 -0.099 0.000 1.059 136 V CA 2.053 64.290 62.300 -0.105 0.000 1.051 136 V CB -0.627 31.160 31.823 -0.060 0.000 0.658 136 V HN 0.097 nan 8.190 nan 0.000 0.455 137 V N 0.999 120.820 119.914 -0.154 0.000 2.427 137 V HA -0.127 3.992 4.120 -0.002 0.000 0.248 137 V C 3.131 179.007 176.094 -0.363 0.000 1.051 137 V CA 2.121 64.155 62.300 -0.443 0.000 1.048 137 V CB -1.291 30.178 31.823 -0.590 0.000 0.666 137 V HN 0.720 nan 8.190 nan 0.000 0.456 138 A N -0.890 121.865 122.820 -0.108 0.000 1.933 138 A HA -0.246 4.073 4.320 -0.002 0.000 0.218 138 A C 2.030 179.692 177.584 0.130 0.000 1.175 138 A CA 2.018 54.068 52.037 0.022 0.000 0.628 138 A CB -0.694 18.439 19.000 0.223 0.000 0.814 138 A HN 0.647 nan 8.150 nan 0.000 0.444 139 H N -0.449 118.605 119.070 -0.027 0.000 2.395 139 H HA 0.191 4.746 4.556 -0.002 0.000 0.299 139 H C 2.407 177.721 175.328 -0.023 0.000 1.070 139 H CA 0.980 57.040 56.048 0.019 0.000 1.356 139 H CB -0.367 29.401 29.762 0.009 0.000 1.401 139 H HN 0.477 nan 8.280 nan 0.000 0.524 140 A N 0.442 123.269 122.820 0.012 0.000 1.978 140 A HA -0.120 4.199 4.320 -0.002 0.000 0.220 140 A C 2.314 179.843 177.584 -0.090 0.000 1.170 140 A CA 1.270 53.270 52.037 -0.062 0.000 0.636 140 A CB -0.694 18.199 19.000 -0.178 0.000 0.810 140 A HN 0.360 nan 8.150 nan 0.000 0.448 141 L N -1.404 119.696 121.223 -0.204 0.000 2.162 141 L HA -0.005 4.334 4.340 -0.002 0.000 0.205 141 L C 2.434 179.272 176.870 -0.054 0.000 1.086 141 L CA 0.832 55.500 54.840 -0.288 0.000 0.778 141 L CB -0.252 41.288 42.059 -0.865 0.000 0.928 141 L HN 0.381 nan 8.230 nan 0.000 0.446 142 A N 0.332 123.247 122.820 0.158 0.000 2.412 142 A HA 0.027 4.346 4.320 -0.002 0.000 0.253 142 A C 1.959 179.708 177.584 0.274 0.000 1.334 142 A CA -0.225 52.106 52.037 0.490 0.000 0.929 142 A CB -0.613 18.707 19.000 0.534 0.000 0.983 142 A HN 0.442 nan 8.150 nan 0.000 0.508 143 R N -0.027 120.506 120.500 0.055 0.000 2.062 143 R HA -0.017 4.322 4.340 -0.002 0.000 0.229 143 R C 1.149 177.420 176.300 -0.048 0.000 1.128 143 R CA 1.366 57.482 56.100 0.026 0.000 0.960 143 R CB -0.532 29.771 30.300 0.005 0.000 0.855 143 R HN 0.188 nan 8.270 nan 0.000 0.432 144 K N 0.245 120.522 120.400 -0.206 0.000 3.387 144 K HA -0.041 4.278 4.320 -0.002 0.000 0.300 144 K C -0.695 175.617 176.600 -0.480 0.000 0.980 144 K CA 0.370 56.475 56.287 -0.302 0.000 1.098 144 K CB -0.081 32.233 32.500 -0.310 0.000 1.227 144 K HN 0.320 nan 8.250 nan 0.000 0.367 145 Y N -2.433 117.793 120.300 -0.123 0.000 3.141 145 Y HA 0.232 4.781 4.550 -0.002 0.000 0.143 145 Y C 0.779 176.399 175.900 -0.466 0.000 0.894 145 Y CA -0.489 57.405 58.100 -0.344 0.000 1.894 145 Y CB 0.283 38.519 38.460 -0.374 0.000 1.324 145 Y HN 0.089 nan 8.280 nan 0.000 0.280 146 H N 0.000 119.197 119.070 0.212 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 146 H CA 0.000 56.110 56.048 0.104 0.000 1.023 146 H CB 0.000 29.803 29.762 0.068 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496