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 3g2u_1_B DATA FIRST_RESID 7 DATA SEQUENCE PETLEARINR ATNPLNKELD WASINGFcEQ LNEDFEGPPL ATRLLAHKIQ DATA SEQUENCE SPQEWEAIQA LTVLETcMKS CGKRFHDEVG KFRFLNELIK VVSPKYLGSR DATA SEQUENCE TSEKVKNKIL ELLYSWTVGL PEEVKIAEAY QMLKKQGIVK 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.295 177.300 -0.008 0.000 1.155 7 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 7 P CB 0.000 31.690 31.700 -0.017 0.000 0.726 8 E N -0.203 119.993 120.200 -0.007 0.000 2.235 8 E HA 0.547 4.900 4.350 0.005 0.000 0.265 8 E C -0.334 176.264 176.600 -0.005 0.000 0.940 8 E CA -0.572 55.828 56.400 0.000 0.000 0.819 8 E CB 1.642 31.348 29.700 0.011 0.000 1.206 8 E HN 0.555 nan 8.360 nan 0.000 0.409 9 T N 0.305 114.861 114.554 0.003 0.000 2.860 9 T HA 0.032 4.385 4.350 0.005 0.000 0.299 9 T C 1.256 175.968 174.700 0.020 0.000 1.045 9 T CA -0.665 61.435 62.100 0.001 0.000 1.071 9 T CB 0.498 69.372 68.868 0.010 0.000 0.985 9 T HN 0.295 nan 8.240 nan 0.000 0.537 10 L N 1.200 122.425 121.223 0.003 0.000 2.079 10 L HA 0.000 4.343 4.340 0.005 0.000 0.210 10 L C 2.626 179.618 176.870 0.204 0.000 1.081 10 L CA 1.654 56.530 54.840 0.060 0.000 0.752 10 L CB -1.578 40.459 42.059 -0.037 0.000 0.896 10 L HN 0.801 nan 8.230 nan 0.000 0.433 11 E N -0.676 119.592 120.200 0.113 0.000 2.038 11 E HA -0.197 4.156 4.350 0.005 0.000 0.195 11 E C 2.305 178.949 176.600 0.073 0.000 1.000 11 E CA 1.589 58.044 56.400 0.091 0.000 0.803 11 E CB -0.433 29.298 29.700 0.051 0.000 0.750 11 E HN 0.472 nan 8.360 nan 0.000 0.448 12 A N 1.046 123.900 122.820 0.057 0.000 1.933 12 A HA -0.219 4.104 4.320 0.005 0.000 0.218 12 A C 2.006 179.620 177.584 0.050 0.000 1.175 12 A CA 1.648 53.709 52.037 0.041 0.000 0.628 12 A CB -0.432 18.585 19.000 0.030 0.000 0.814 12 A HN 0.115 nan 8.150 nan 0.000 0.444 13 R N -1.043 119.515 120.500 0.097 0.000 2.066 13 R HA -0.075 4.268 4.340 0.005 0.000 0.232 13 R C 1.988 178.330 176.300 0.069 0.000 1.131 13 R CA 1.467 57.643 56.100 0.128 0.000 0.955 13 R CB -0.680 29.761 30.300 0.235 0.000 0.851 13 R HN 0.473 nan 8.270 nan 0.000 0.432 14 I N 2.158 122.768 120.570 0.067 0.000 2.394 14 I HA -0.194 3.979 4.170 0.005 0.000 0.251 14 I C 1.360 177.391 176.117 -0.145 0.000 1.136 14 I CA 1.364 62.540 61.300 -0.207 0.000 1.425 14 I CB -0.354 37.491 38.000 -0.258 0.000 1.079 14 I HN 0.076 nan 8.210 nan 0.000 0.425 15 N N 0.391 119.058 118.700 -0.056 0.000 2.142 15 N HA -0.138 4.606 4.740 0.005 0.000 0.186 15 N C 2.037 177.505 175.510 -0.069 0.000 1.023 15 N CA 1.055 54.074 53.050 -0.051 0.000 0.852 15 N CB -0.372 38.108 38.487 -0.013 0.000 0.998 15 N HN 0.355 nan 8.380 nan 0.000 0.424 16 R N 0.494 120.962 120.500 -0.054 0.000 2.066 16 R HA 0.060 4.403 4.340 0.005 0.000 0.232 16 R C 1.923 178.156 176.300 -0.111 0.000 1.131 16 R CA 1.258 57.323 56.100 -0.058 0.000 0.955 16 R CB -0.221 30.063 30.300 -0.026 0.000 0.851 16 R HN 0.183 nan 8.270 nan 0.000 0.432 17 A N -0.131 122.602 122.820 -0.146 0.000 2.067 17 A HA -0.104 4.219 4.320 0.005 0.000 0.219 17 A C 1.689 179.088 177.584 -0.309 0.000 1.158 17 A CA 1.801 53.705 52.037 -0.222 0.000 0.661 17 A CB -0.201 18.649 19.000 -0.250 0.000 0.801 17 A HN 0.523 nan 8.150 nan 0.000 0.452 18 T N -3.797 110.586 114.554 -0.285 0.000 3.145 18 T HA 0.154 4.507 4.350 0.005 0.000 0.281 18 T C 0.231 174.753 174.700 -0.297 0.000 1.003 18 T CA -0.401 61.493 62.100 -0.345 0.000 0.901 18 T CB -0.534 68.158 68.868 -0.293 0.000 1.112 18 T HN 0.216 nan 8.240 nan 0.000 0.535 19 N N 3.908 122.482 118.700 -0.210 0.000 2.414 19 N HA 0.052 4.795 4.740 0.005 0.000 0.268 19 N C -1.489 173.956 175.510 -0.109 0.000 1.286 19 N CA -1.052 51.925 53.050 -0.121 0.000 0.896 19 N CB 1.513 39.964 38.487 -0.061 0.000 1.093 19 N HN 0.183 nan 8.380 nan 0.000 0.480 20 P HA -0.071 nan 4.420 nan 0.000 0.234 20 P C 1.302 178.746 177.300 0.240 0.000 1.167 20 P CA 0.687 63.858 63.100 0.117 0.000 0.763 20 P CB 0.356 32.113 31.700 0.094 0.000 0.835 21 L N -1.264 120.039 121.223 0.132 0.000 2.492 21 L HA 0.040 4.383 4.340 0.005 0.000 0.223 21 L C 0.696 177.666 176.870 0.167 0.000 1.132 21 L CA 0.105 55.020 54.840 0.125 0.000 0.850 21 L CB -0.726 41.372 42.059 0.065 0.000 0.966 21 L HN -0.086 nan 8.230 nan 0.000 0.454 22 N N 1.035 119.869 118.700 0.223 0.000 2.454 22 N HA -0.040 4.703 4.740 0.005 0.000 0.260 22 N C 0.938 176.661 175.510 0.354 0.000 1.218 22 N CA 0.377 53.575 53.050 0.246 0.000 0.904 22 N CB 0.799 39.387 38.487 0.169 0.000 1.065 22 N HN 0.071 nan 8.380 nan 0.000 0.462 23 K N 1.262 121.770 120.400 0.180 0.000 2.243 23 K HA -0.031 4.292 4.320 0.005 0.000 0.201 23 K C 0.074 176.736 176.600 0.103 0.000 1.051 23 K CA 0.916 57.255 56.287 0.088 0.000 0.970 23 K CB 0.279 32.802 32.500 0.039 0.000 0.755 23 K HN 0.747 nan 8.250 nan 0.000 0.465 24 E N -0.089 120.226 120.200 0.191 0.000 2.433 24 E HA 0.318 4.671 4.350 0.005 0.000 0.278 24 E C -0.810 175.916 176.600 0.210 0.000 0.976 24 E CA -0.860 55.672 56.400 0.219 0.000 0.793 24 E CB 0.959 30.736 29.700 0.129 0.000 1.311 24 E HN -0.179 nan 8.360 nan 0.000 0.460 25 L N 1.299 122.607 121.223 0.141 0.000 2.593 25 L HA -0.007 4.336 4.340 0.005 0.000 0.287 25 L C 0.130 176.826 176.870 -0.289 0.000 1.243 25 L CA 0.487 55.196 54.840 -0.217 0.000 0.890 25 L CB -0.082 41.691 42.059 -0.477 0.000 1.134 25 L HN 0.640 nan 8.230 nan 0.000 0.502 26 D N 2.340 122.527 120.400 -0.355 0.000 2.505 26 D HA 0.109 4.752 4.640 0.005 0.000 0.242 26 D C 0.554 176.751 176.300 -0.172 0.000 1.136 26 D CA -0.363 53.531 54.000 -0.177 0.000 0.954 26 D CB 0.291 41.020 40.800 -0.118 0.000 1.002 26 D HN 0.357 nan 8.370 nan 0.000 0.512 27 W N 2.638 123.949 121.300 0.017 0.000 2.363 27 W HA -0.111 4.554 4.660 0.007 0.000 0.296 27 W C 2.394 178.921 176.519 0.014 0.000 1.212 27 W CA 0.849 58.204 57.345 0.016 0.000 1.260 27 W CB -0.125 29.349 29.460 0.023 0.000 1.131 27 W HN 0.476 nan 8.180 nan 0.000 0.530 28 A N 0.424 123.378 122.820 0.224 0.000 1.870 28 A HA -0.336 3.987 4.320 0.005 0.000 0.219 28 A C 2.026 179.666 177.584 0.094 0.000 1.224 28 A CA 2.991 55.106 52.037 0.130 0.000 0.650 28 A CB -1.402 17.651 19.000 0.089 0.000 0.836 28 A HN 0.218 nan 8.150 nan 0.000 0.454 29 S N -0.323 115.406 115.700 0.050 0.000 2.382 29 S HA -0.114 4.359 4.470 0.005 0.000 0.228 29 S C 1.819 176.445 174.600 0.043 0.000 1.027 29 S CA 1.525 59.743 58.200 0.029 0.000 0.991 29 S CB -0.553 62.634 63.200 -0.021 0.000 0.823 29 S HN 0.503 nan 8.310 nan 0.000 0.469 30 I N 1.880 122.455 120.570 0.007 0.000 2.179 30 I HA -0.219 3.954 4.170 0.005 0.000 0.242 30 I C 2.037 178.238 176.117 0.140 0.000 1.088 30 I CA 1.287 62.589 61.300 0.003 0.000 1.357 30 I CB -0.466 37.471 38.000 -0.106 0.000 1.051 30 I HN 0.314 nan 8.210 nan 0.000 0.409 31 N N 0.406 119.216 118.700 0.184 0.000 2.216 31 N HA -0.084 4.659 4.740 0.005 0.000 0.183 31 N C 1.999 177.567 175.510 0.096 0.000 1.017 31 N CA 0.976 54.121 53.050 0.157 0.000 0.861 31 N CB -0.264 38.323 38.487 0.167 0.000 0.986 31 N HN 0.347 nan 8.380 nan 0.000 0.428 32 G N 0.659 109.515 108.800 0.093 0.000 2.469 32 G HA2 -0.306 3.657 3.960 0.005 0.000 0.219 32 G HA3 -0.306 3.657 3.960 0.005 0.000 0.219 32 G C 1.274 176.206 174.900 0.053 0.000 1.150 32 G CA 0.496 45.631 45.100 0.059 0.000 0.763 32 G HN 0.308 nan 8.290 nan 0.000 0.561 33 F N 1.023 120.940 119.950 -0.054 0.000 2.146 33 F HA -0.106 4.425 4.527 0.006 0.000 0.298 33 F C 2.702 178.421 175.800 -0.134 0.000 1.096 33 F CA 1.566 59.515 58.000 -0.086 0.000 1.275 33 F CB -0.322 38.625 39.000 -0.088 0.000 1.008 33 F HN 0.196 nan 8.300 nan 0.000 0.480 34 c N 0.548 119.160 118.600 0.020 0.000 2.440 34 c HA -0.116 4.457 4.570 0.005 0.000 0.278 34 c C 2.585 176.539 174.090 -0.225 0.000 1.295 34 c CA 1.136 57.369 56.329 -0.160 0.000 1.738 34 c CB -1.193 41.282 42.510 -0.058 0.000 1.987 34 c HN 0.530 nan 8.230 nan 0.000 0.492 35 E N 0.552 120.671 120.200 -0.134 0.000 2.072 35 E HA -0.268 4.086 4.350 0.005 0.000 0.191 35 E C 2.160 178.658 176.600 -0.170 0.000 0.985 35 E CA 1.315 57.640 56.400 -0.124 0.000 0.801 35 E CB -0.217 29.444 29.700 -0.065 0.000 0.750 35 E HN 0.656 nan 8.360 nan 0.000 0.452 36 Q N 1.077 120.750 119.800 -0.212 0.000 2.123 36 Q HA -0.147 4.196 4.340 0.005 0.000 0.199 36 Q C 2.179 178.010 176.000 -0.283 0.000 0.966 36 Q CA 1.206 56.878 55.803 -0.218 0.000 0.845 36 Q CB -0.178 28.436 28.738 -0.207 0.000 0.907 36 Q HN 0.334 nan 8.270 nan 0.000 0.439 37 L N -1.171 119.790 121.223 -0.437 0.000 2.265 37 L HA 0.041 4.384 4.340 0.005 0.000 0.215 37 L C 1.262 177.972 176.870 -0.268 0.000 1.117 37 L CA 2.027 56.613 54.840 -0.424 0.000 0.782 37 L CB -0.721 40.972 42.059 -0.610 0.000 0.914 37 L HN 0.105 nan 8.230 nan 0.000 0.441 38 N N -0.219 118.342 118.700 -0.231 0.000 2.392 38 N HA -0.073 4.671 4.740 0.005 0.000 0.177 38 N C 1.676 177.126 175.510 -0.100 0.000 1.066 38 N CA 0.657 53.614 53.050 -0.155 0.000 0.895 38 N CB 0.075 38.472 38.487 -0.149 0.000 0.988 38 N HN 0.775 nan 8.380 nan 0.000 0.457 39 E N -0.012 120.127 120.200 -0.102 0.000 2.250 39 E HA -0.025 4.328 4.350 0.005 0.000 0.192 39 E C -0.533 176.045 176.600 -0.035 0.000 0.986 39 E CA 0.416 56.780 56.400 -0.061 0.000 0.849 39 E CB 0.146 29.809 29.700 -0.063 0.000 0.797 39 E HN 0.168 nan 8.360 nan 0.000 0.482 40 D N 0.557 120.924 120.400 -0.055 0.000 2.264 40 D HA 0.045 4.688 4.640 0.005 0.000 0.249 40 D C 0.031 176.337 176.300 0.010 0.000 1.070 40 D CA -0.501 53.488 54.000 -0.018 0.000 0.912 40 D CB 1.147 41.916 40.800 -0.053 0.000 1.193 40 D HN 0.073 nan 8.370 nan 0.000 0.427 41 F N 1.094 121.014 119.950 -0.051 0.000 2.206 41 F HA -0.133 4.398 4.527 0.006 0.000 0.298 41 F C 1.823 177.598 175.800 -0.041 0.000 1.090 41 F CA 1.129 59.103 58.000 -0.044 0.000 1.323 41 F CB 0.483 39.462 39.000 -0.035 0.000 1.028 41 F HN 0.155 nan 8.300 nan 0.000 0.492 42 E N 0.490 120.597 120.200 -0.155 0.000 2.478 42 E HA 0.062 4.415 4.350 0.005 0.000 0.194 42 E C 2.295 178.787 176.600 -0.180 0.000 1.045 42 E CA 0.572 56.845 56.400 -0.212 0.000 0.868 42 E CB -0.561 29.110 29.700 -0.049 0.000 0.885 42 E HN 0.553 nan 8.360 nan 0.000 0.505 43 G N 2.822 111.524 108.800 -0.164 0.000 2.719 43 G HA2 -0.280 3.683 3.960 0.005 0.000 0.219 43 G HA3 -0.280 3.683 3.960 0.005 0.000 0.219 43 G C -0.841 173.962 174.900 -0.161 0.000 1.234 43 G CA 1.011 46.008 45.100 -0.171 0.000 0.788 43 G HN 0.300 nan 8.290 nan 0.000 0.619 44 P HA -0.027 nan 4.420 nan 0.000 0.216 44 P C -1.210 176.074 177.300 -0.028 0.000 1.150 44 P CA 2.138 65.219 63.100 -0.032 0.000 0.837 44 P CB -0.630 31.044 31.700 -0.044 0.000 0.786 45 P HA -0.050 nan 4.420 nan 0.000 0.224 45 P C 1.628 178.916 177.300 -0.020 0.000 1.157 45 P CA 0.696 63.753 63.100 -0.072 0.000 0.799 45 P CB -0.277 31.361 31.700 -0.102 0.000 0.809 46 L N 0.686 121.893 121.223 -0.028 0.000 2.017 46 L HA -0.041 4.302 4.340 0.005 0.000 0.208 46 L C 2.408 179.321 176.870 0.071 0.000 1.073 46 L CA 2.117 56.963 54.840 0.010 0.000 0.745 46 L CB -1.620 40.429 42.059 -0.018 0.000 0.894 46 L HN -0.093 nan 8.230 nan 0.000 0.432 47 A N -2.079 120.782 122.820 0.067 0.000 1.930 47 A HA -0.192 4.131 4.320 0.005 0.000 0.217 47 A C 2.379 180.136 177.584 0.288 0.000 1.175 47 A CA 2.126 54.297 52.037 0.224 0.000 0.627 47 A CB -1.144 17.865 19.000 0.014 0.000 0.815 47 A HN 0.488 nan 8.150 nan 0.000 0.443 48 T N -1.272 113.375 114.554 0.154 0.000 2.857 48 T HA -0.099 4.254 4.350 0.005 0.000 0.266 48 T C 2.105 176.933 174.700 0.214 0.000 1.048 48 T CA 1.499 63.612 62.100 0.022 0.000 1.139 48 T CB -0.208 68.541 68.868 -0.197 0.000 0.874 48 T HN 0.563 nan 8.240 nan 0.000 0.455 49 R N 0.240 120.842 120.500 0.170 0.000 2.083 49 R HA 0.006 4.349 4.340 0.005 0.000 0.237 49 R C 2.347 178.756 176.300 0.183 0.000 1.137 49 R CA 1.345 57.546 56.100 0.169 0.000 0.951 49 R CB -0.357 30.002 30.300 0.098 0.000 0.851 49 R HN 0.378 nan 8.270 nan 0.000 0.434 50 L N 0.289 121.619 121.223 0.179 0.000 2.093 50 L HA -0.174 4.169 4.340 0.005 0.000 0.208 50 L C 2.386 179.359 176.870 0.173 0.000 1.085 50 L CA 1.020 55.962 54.840 0.170 0.000 0.755 50 L CB -0.385 41.786 42.059 0.186 0.000 0.904 50 L HN 0.271 nan 8.230 nan 0.000 0.435 51 L N -0.401 120.948 121.223 0.209 0.000 2.023 51 L HA -0.151 4.193 4.340 0.005 0.000 0.205 51 L C 2.946 179.965 176.870 0.250 0.000 1.073 51 L CA 1.075 56.032 54.840 0.196 0.000 0.745 51 L CB -0.705 41.513 42.059 0.264 0.000 0.900 51 L HN 0.213 nan 8.230 nan 0.000 0.435 52 A N -0.580 122.467 122.820 0.377 0.000 1.881 52 A HA -0.371 3.952 4.320 0.005 0.000 0.219 52 A C 2.283 179.945 177.584 0.130 0.000 1.215 52 A CA 2.384 54.549 52.037 0.214 0.000 0.648 52 A CB -1.327 17.788 19.000 0.192 0.000 0.832 52 A HN 0.572 nan 8.150 nan 0.000 0.455 53 H N -0.197 118.911 119.070 0.065 0.000 2.290 53 H HA -0.135 4.424 4.556 0.004 0.000 0.298 53 H C 1.885 177.221 175.328 0.013 0.000 1.087 53 H CA 2.007 58.072 56.048 0.029 0.000 1.291 53 H CB -0.007 29.772 29.762 0.028 0.000 1.369 53 H HN 0.346 nan 8.280 nan 0.000 0.492 54 K N 0.663 121.045 120.400 -0.031 0.000 2.063 54 K HA -0.118 4.205 4.320 0.005 0.000 0.208 54 K C 2.427 178.959 176.600 -0.113 0.000 1.048 54 K CA 0.936 57.156 56.287 -0.112 0.000 0.928 54 K CB -0.453 32.001 32.500 -0.076 0.000 0.713 54 K HN 0.429 nan 8.250 nan 0.000 0.442 55 I N 1.364 121.907 120.570 -0.045 0.000 2.454 55 I HA -0.248 3.925 4.170 0.005 0.000 0.254 55 I C 1.837 177.921 176.117 -0.055 0.000 1.156 55 I CA 1.188 62.472 61.300 -0.026 0.000 1.433 55 I CB -0.149 37.871 38.000 0.034 0.000 1.082 55 I HN 0.207 nan 8.210 nan 0.000 0.432 56 Q N -0.119 119.626 119.800 -0.091 0.000 2.320 56 Q HA 0.091 4.434 4.340 0.005 0.000 0.201 56 Q C 0.815 176.737 176.000 -0.129 0.000 0.910 56 Q CA -0.189 55.557 55.803 -0.095 0.000 0.946 56 Q CB 0.366 29.055 28.738 -0.082 0.000 1.062 56 Q HN 0.267 nan 8.270 nan 0.000 0.503 57 S N 1.606 117.211 115.700 -0.159 0.000 2.549 57 S HA 0.039 4.512 4.470 0.005 0.000 0.286 57 S C -1.606 172.953 174.600 -0.068 0.000 1.314 57 S CA -1.240 56.875 58.200 -0.142 0.000 1.062 57 S CB 0.666 63.785 63.200 -0.135 0.000 0.865 57 S HN 0.054 nan 8.310 nan 0.000 0.498 58 P HA -0.027 nan 4.420 nan 0.000 0.225 58 P C -0.366 176.933 177.300 -0.001 0.000 1.148 58 P CA 0.869 63.959 63.100 -0.016 0.000 0.779 58 P CB 0.030 31.725 31.700 -0.010 0.000 0.780 59 Q N 0.112 119.911 119.800 -0.003 0.000 2.406 59 Q HA 0.083 4.426 4.340 0.005 0.000 0.242 59 Q C 1.178 177.209 176.000 0.051 0.000 1.036 59 Q CA -0.172 55.648 55.803 0.028 0.000 0.904 59 Q CB 0.844 29.599 28.738 0.030 0.000 1.244 59 Q HN 0.257 nan 8.270 nan 0.000 0.478 60 E N 4.094 124.340 120.200 0.077 0.000 2.097 60 E HA -0.238 4.115 4.350 0.005 0.000 0.196 60 E C 1.085 177.785 176.600 0.166 0.000 1.000 60 E CA 1.249 57.706 56.400 0.094 0.000 0.804 60 E CB 0.102 29.856 29.700 0.090 0.000 0.740 60 E HN 0.867 nan 8.360 nan 0.000 0.454 61 W N 1.540 122.821 121.300 -0.031 0.000 2.467 61 W HA -0.138 4.523 4.660 0.002 0.000 0.275 61 W C 1.813 178.302 176.519 -0.048 0.000 1.239 61 W CA 1.128 58.450 57.345 -0.037 0.000 1.266 61 W CB 0.088 29.527 29.460 -0.034 0.000 1.112 61 W HN 0.208 nan 8.180 nan 0.000 0.576 62 E N 0.822 120.980 120.200 -0.071 0.000 2.051 62 E HA -0.218 4.135 4.350 0.005 0.000 0.192 62 E C 2.311 178.789 176.600 -0.203 0.000 0.991 62 E CA 1.849 58.123 56.400 -0.210 0.000 0.799 62 E CB -0.346 29.289 29.700 -0.109 0.000 0.748 62 E HN 0.186 nan 8.360 nan 0.000 0.449 63 A N 0.984 123.742 122.820 -0.104 0.000 1.929 63 A HA -0.108 4.215 4.320 0.005 0.000 0.216 63 A C 2.121 179.658 177.584 -0.079 0.000 1.176 63 A CA 0.927 52.917 52.037 -0.078 0.000 0.628 63 A CB -0.373 18.607 19.000 -0.033 0.000 0.816 63 A HN 0.300 nan 8.150 nan 0.000 0.444 64 I N 0.181 120.716 120.570 -0.059 0.000 2.142 64 I HA -0.269 3.904 4.170 0.005 0.000 0.240 64 I C 2.622 178.630 176.117 -0.180 0.000 1.078 64 I CA 1.590 62.869 61.300 -0.035 0.000 1.343 64 I CB -1.625 36.461 38.000 0.145 0.000 1.046 64 I HN 0.483 nan 8.210 nan 0.000 0.405 65 Q N 0.457 119.990 119.800 -0.445 0.000 2.061 65 Q HA -0.200 4.143 4.340 0.005 0.000 0.204 65 Q C 2.389 178.186 176.000 -0.338 0.000 0.984 65 Q CA 2.053 57.532 55.803 -0.541 0.000 0.846 65 Q CB -0.290 27.959 28.738 -0.815 0.000 0.902 65 Q HN 0.560 nan 8.270 nan 0.000 0.421 66 A N 0.779 123.439 122.820 -0.267 0.000 1.940 66 A HA -0.164 4.159 4.320 0.005 0.000 0.219 66 A C 2.047 179.591 177.584 -0.066 0.000 1.176 66 A CA 1.183 53.112 52.037 -0.180 0.000 0.631 66 A CB -0.620 18.299 19.000 -0.135 0.000 0.814 66 A HN 0.298 nan 8.150 nan 0.000 0.446 67 L N -0.717 120.492 121.223 -0.024 0.000 2.217 67 L HA -0.114 4.229 4.340 0.005 0.000 0.211 67 L C 2.658 179.572 176.870 0.073 0.000 1.107 67 L CA 1.466 56.347 54.840 0.068 0.000 0.783 67 L CB -0.563 41.534 42.059 0.063 0.000 0.919 67 L HN 0.353 nan 8.230 nan 0.000 0.442 68 T N -0.800 113.748 114.554 -0.009 0.000 2.777 68 T HA -0.145 4.208 4.350 0.005 0.000 0.266 68 T C 2.023 176.722 174.700 -0.001 0.000 1.040 68 T CA 1.232 63.327 62.100 -0.009 0.000 1.141 68 T CB -0.208 68.582 68.868 -0.130 0.000 0.868 68 T HN 0.047 nan 8.240 nan 0.000 0.444 69 V N 1.746 121.608 119.914 -0.086 0.000 2.233 69 V HA -0.158 3.965 4.120 0.005 0.000 0.247 69 V C 2.426 178.563 176.094 0.072 0.000 1.050 69 V CA 1.603 63.859 62.300 -0.074 0.000 1.010 69 V CB -0.842 30.820 31.823 -0.268 0.000 0.637 69 V HN 0.318 nan 8.190 nan 0.000 0.444 70 L N 0.444 121.748 121.223 0.135 0.000 1.997 70 L HA -0.261 4.082 4.340 0.005 0.000 0.216 70 L C 2.519 179.617 176.870 0.379 0.000 1.074 70 L CA 2.699 57.722 54.840 0.305 0.000 0.763 70 L CB -0.890 41.396 42.059 0.379 0.000 0.890 70 L HN 0.528 nan 8.230 nan 0.000 0.434 71 E N -1.390 119.021 120.200 0.351 0.000 2.065 71 E HA -0.283 4.070 4.350 0.005 0.000 0.201 71 E C 1.889 178.684 176.600 0.325 0.000 1.016 71 E CA 2.302 58.926 56.400 0.374 0.000 0.818 71 E CB -0.214 29.641 29.700 0.258 0.000 0.749 71 E HN 0.650 nan 8.360 nan 0.000 0.453 72 T N 0.010 114.720 114.554 0.261 0.000 2.746 72 T HA -0.177 4.176 4.350 0.005 0.000 0.267 72 T C 2.039 176.846 174.700 0.178 0.000 1.039 72 T CA 1.371 63.614 62.100 0.238 0.000 1.142 72 T CB -0.432 68.605 68.868 0.280 0.000 0.866 72 T HN 0.353 nan 8.240 nan 0.000 0.444 73 c N 1.164 119.843 118.600 0.132 0.000 2.457 73 c HA 0.133 4.706 4.570 0.005 0.000 0.278 73 c C 2.793 176.975 174.090 0.154 0.000 1.309 73 c CA 0.106 56.411 56.329 -0.040 0.000 1.735 73 c CB -0.985 41.255 42.510 -0.450 0.000 1.992 73 c HN 0.456 nan 8.230 nan 0.000 0.493 74 M N 1.086 120.923 119.600 0.396 0.000 2.267 74 M HA -0.117 4.366 4.480 0.005 0.000 0.263 74 M C 1.970 178.494 176.300 0.373 0.000 1.063 74 M CA 1.478 57.016 55.300 0.397 0.000 1.090 74 M CB -1.087 31.617 32.600 0.173 0.000 1.392 74 M HN 0.441 nan 8.290 nan 0.000 0.422 75 K N -0.239 120.334 120.400 0.287 0.000 2.366 75 K HA -0.007 4.316 4.320 0.005 0.000 0.198 75 K C 1.088 177.798 176.600 0.182 0.000 1.044 75 K CA 0.196 56.618 56.287 0.226 0.000 0.973 75 K CB 0.150 32.761 32.500 0.186 0.000 0.767 75 K HN 0.287 nan 8.250 nan 0.000 0.475 76 S N -1.184 114.608 115.700 0.153 0.000 2.707 76 S HA 0.054 4.527 4.470 0.005 0.000 0.276 76 S C 1.405 176.030 174.600 0.043 0.000 1.179 76 S CA -0.918 57.323 58.200 0.069 0.000 0.992 76 S CB 1.415 64.618 63.200 0.004 0.000 1.030 76 S HN 0.210 nan 8.310 nan 0.000 0.554 77 C N 1.534 120.826 119.300 -0.012 0.000 2.446 77 C HA 0.228 4.691 4.460 0.005 0.000 0.277 77 C C 1.807 176.698 174.990 -0.165 0.000 1.275 77 C CA 0.575 59.582 59.018 -0.019 0.000 1.727 77 C CB -1.817 25.916 27.740 -0.011 0.000 2.010 77 C HN 0.984 nan 8.230 nan 0.000 0.486 78 G N 0.303 108.961 108.800 -0.236 0.000 2.287 78 G HA2 0.092 4.055 3.960 0.005 0.000 0.235 78 G HA3 0.092 4.055 3.960 0.005 0.000 0.235 78 G C 0.735 175.390 174.900 -0.408 0.000 1.258 78 G CA 0.302 45.253 45.100 -0.249 0.000 0.884 78 G HN 0.670 nan 8.290 nan 0.000 0.518 79 K N 1.664 121.947 120.400 -0.195 0.000 2.243 79 K HA 0.067 4.390 4.320 0.005 0.000 0.201 79 K C 2.361 178.900 176.600 -0.102 0.000 1.051 79 K CA 0.538 56.758 56.287 -0.111 0.000 0.970 79 K CB -0.018 32.467 32.500 -0.025 0.000 0.755 79 K HN 0.484 nan 8.250 nan 0.000 0.465 80 R N -0.472 119.970 120.500 -0.098 0.000 2.073 80 R HA -0.116 4.227 4.340 0.005 0.000 0.234 80 R C 2.144 178.381 176.300 -0.106 0.000 1.134 80 R CA 1.745 57.790 56.100 -0.092 0.000 0.952 80 R CB -0.532 29.716 30.300 -0.086 0.000 0.850 80 R HN 0.230 nan 8.270 nan 0.000 0.433 81 F N 1.103 120.903 119.950 -0.250 0.000 2.146 81 F HA -0.155 4.375 4.527 0.004 0.000 0.298 81 F C 2.005 177.674 175.800 -0.217 0.000 1.096 81 F CA 1.556 59.400 58.000 -0.259 0.000 1.275 81 F CB -0.310 38.526 39.000 -0.273 0.000 1.008 81 F HN 0.090 nan 8.300 nan 0.000 0.480 82 H N -0.757 118.153 119.070 -0.267 0.000 2.319 82 H HA -0.196 4.363 4.556 0.005 0.000 0.297 82 H C 1.752 176.843 175.328 -0.395 0.000 1.097 82 H CA 1.156 56.978 56.048 -0.377 0.000 1.285 82 H CB -0.141 29.493 29.762 -0.213 0.000 1.368 82 H HN 0.220 nan 8.280 nan 0.000 0.495 83 D N 0.385 120.690 120.400 -0.159 0.000 2.117 83 D HA -0.123 4.520 4.640 0.005 0.000 0.197 83 D C 2.156 178.309 176.300 -0.244 0.000 0.987 83 D CA 0.762 54.657 54.000 -0.175 0.000 0.829 83 D CB -0.154 40.574 40.800 -0.120 0.000 0.961 83 D HN 0.349 nan 8.370 nan 0.000 0.460 84 E N 0.479 120.492 120.200 -0.311 0.000 2.058 84 E HA -0.101 4.252 4.350 0.005 0.000 0.194 84 E C 2.384 178.743 176.600 -0.401 0.000 0.997 84 E CA 0.387 56.591 56.400 -0.327 0.000 0.801 84 E CB -0.394 29.097 29.700 -0.347 0.000 0.746 84 E HN 0.127 nan 8.360 nan 0.000 0.450 85 V N 0.463 119.973 119.914 -0.672 0.000 2.594 85 V HA -0.149 3.974 4.120 0.005 0.000 0.253 85 V C 1.948 177.880 176.094 -0.269 0.000 1.069 85 V CA 1.710 63.612 62.300 -0.664 0.000 1.082 85 V CB -0.562 30.640 31.823 -1.035 0.000 0.680 85 V HN 0.273 nan 8.190 nan 0.000 0.469 86 G N -0.086 108.537 108.800 -0.294 0.000 3.440 86 G HA2 0.110 4.073 3.960 0.005 0.000 0.263 86 G HA3 0.110 4.073 3.960 0.005 0.000 0.263 86 G C 0.357 175.110 174.900 -0.245 0.000 1.236 86 G CA -0.274 44.695 45.100 -0.218 0.000 0.927 86 G HN 0.399 nan 8.290 nan 0.000 0.530 87 K N -0.338 119.948 120.400 -0.190 0.000 2.123 87 K HA 0.415 4.738 4.320 0.005 0.000 0.259 87 K C 0.268 176.785 176.600 -0.139 0.000 0.960 87 K CA -0.984 55.173 56.287 -0.217 0.000 0.872 87 K CB 1.308 33.751 32.500 -0.095 0.000 1.079 87 K HN -0.058 nan 8.250 nan 0.000 0.440 88 F N 1.321 121.294 119.950 0.039 0.000 2.154 88 F HA -0.187 4.343 4.527 0.005 0.000 0.301 88 F C 2.409 178.221 175.800 0.020 0.000 1.087 88 F CA 1.274 59.290 58.000 0.027 0.000 1.274 88 F CB -0.502 38.506 39.000 0.013 0.000 1.009 88 F HN 0.626 nan 8.300 nan 0.000 0.485 89 R N -0.505 120.102 120.500 0.179 0.000 2.117 89 R HA -0.256 4.087 4.340 0.005 0.000 0.243 89 R C 2.212 178.593 176.300 0.136 0.000 1.143 89 R CA 1.915 58.090 56.100 0.126 0.000 0.968 89 R CB -0.688 29.669 30.300 0.094 0.000 0.863 89 R HN 0.297 nan 8.270 nan 0.000 0.444 90 F N 0.085 120.040 119.950 0.008 0.000 2.220 90 F HA 0.003 4.534 4.527 0.006 0.000 0.290 90 F C 1.712 177.540 175.800 0.048 0.000 1.080 90 F CA 0.582 58.586 58.000 0.007 0.000 1.318 90 F CB -0.286 38.683 39.000 -0.051 0.000 1.063 90 F HN -0.043 nan 8.300 nan 0.000 0.498 91 L N 1.082 122.335 121.223 0.049 0.000 2.079 91 L HA -0.261 4.082 4.340 0.005 0.000 0.210 91 L C 2.071 178.918 176.870 -0.037 0.000 1.081 91 L CA 1.481 56.345 54.840 0.040 0.000 0.752 91 L CB -1.752 40.435 42.059 0.214 0.000 0.896 91 L HN 0.183 nan 8.230 nan 0.000 0.433 92 N N -0.298 118.403 118.700 0.001 0.000 2.205 92 N HA -0.178 4.565 4.740 0.005 0.000 0.186 92 N C 1.661 177.071 175.510 -0.166 0.000 1.015 92 N CA 0.946 53.957 53.050 -0.065 0.000 0.862 92 N CB -0.081 38.380 38.487 -0.044 0.000 0.986 92 N HN 0.406 nan 8.380 nan 0.000 0.429 93 E N 0.504 120.569 120.200 -0.224 0.000 2.152 93 E HA -0.025 4.328 4.350 0.005 0.000 0.192 93 E C 2.135 178.591 176.600 -0.239 0.000 0.983 93 E CA 0.357 56.609 56.400 -0.246 0.000 0.818 93 E CB -0.175 29.346 29.700 -0.297 0.000 0.758 93 E HN 0.424 nan 8.360 nan 0.000 0.467 94 L N 0.331 121.386 121.223 -0.281 0.000 2.179 94 L HA -0.022 4.321 4.340 0.005 0.000 0.208 94 L C 2.459 179.288 176.870 -0.069 0.000 1.096 94 L CA 0.476 55.222 54.840 -0.158 0.000 0.779 94 L CB -0.266 41.725 42.059 -0.113 0.000 0.922 94 L HN 0.053 nan 8.230 nan 0.000 0.443 95 I N 0.011 120.539 120.570 -0.070 0.000 2.252 95 I HA -0.284 3.890 4.170 0.005 0.000 0.245 95 I C 2.415 178.514 176.117 -0.031 0.000 1.102 95 I CA 1.331 62.613 61.300 -0.029 0.000 1.385 95 I CB -0.204 37.776 38.000 -0.033 0.000 1.064 95 I HN 0.194 nan 8.210 nan 0.000 0.414 96 K N 0.324 120.642 120.400 -0.137 0.000 2.103 96 K HA -0.143 4.180 4.320 0.005 0.000 0.207 96 K C 2.006 178.622 176.600 0.026 0.000 1.048 96 K CA 1.250 57.469 56.287 -0.114 0.000 0.930 96 K CB -0.222 32.156 32.500 -0.204 0.000 0.716 96 K HN 0.167 nan 8.250 nan 0.000 0.444 97 V N 1.105 121.012 119.914 -0.011 0.000 2.358 97 V HA -0.188 3.935 4.120 0.005 0.000 0.246 97 V C 2.196 178.307 176.094 0.028 0.000 1.047 97 V CA 1.833 64.137 62.300 0.006 0.000 1.035 97 V CB -0.340 31.475 31.823 -0.014 0.000 0.658 97 V HN 0.258 nan 8.190 nan 0.000 0.452 98 V N -3.623 116.311 119.914 0.032 0.000 3.354 98 V HA 0.218 4.341 4.120 0.005 0.000 0.258 98 V C 0.957 177.078 176.094 0.044 0.000 1.159 98 V CA 0.211 62.530 62.300 0.031 0.000 1.125 98 V CB -0.061 31.776 31.823 0.023 0.000 0.774 98 V HN 0.340 nan 8.190 nan 0.000 0.464 99 S N 2.410 118.164 115.700 0.090 0.000 2.525 99 S HA 0.457 4.930 4.470 0.005 0.000 0.278 99 S C -1.623 173.014 174.600 0.060 0.000 1.234 99 S CA -0.541 57.721 58.200 0.104 0.000 1.058 99 S CB 1.654 65.007 63.200 0.255 0.000 0.983 99 S HN 0.341 nan 8.310 nan 0.000 0.495 100 P HA 0.002 nan 4.420 nan 0.000 0.222 100 P C 1.266 178.507 177.300 -0.099 0.000 1.153 100 P CA 0.563 63.642 63.100 -0.035 0.000 0.798 100 P CB 0.194 31.870 31.700 -0.040 0.000 0.796 101 K N -1.321 118.966 120.400 -0.188 0.000 2.127 101 K HA -0.202 4.121 4.320 0.005 0.000 0.208 101 K C 1.051 177.315 176.600 -0.561 0.000 1.047 101 K CA 1.722 57.743 56.287 -0.444 0.000 0.927 101 K CB -0.205 31.884 32.500 -0.684 0.000 0.716 101 K HN 0.194 nan 8.250 nan 0.000 0.450 102 Y N -1.523 118.767 120.300 -0.015 0.000 2.844 102 Y HA 0.142 4.694 4.550 0.003 0.000 0.130 102 Y C 1.691 177.584 175.900 -0.012 0.000 0.874 102 Y CA -0.536 57.556 58.100 -0.013 0.000 1.804 102 Y CB 0.073 38.524 38.460 -0.015 0.000 1.191 102 Y HN -0.253 nan 8.280 nan 0.000 0.336 103 L N 0.181 121.517 121.223 0.189 0.000 2.554 103 L HA 0.175 4.518 4.340 0.005 0.000 0.225 103 L C 2.242 179.144 176.870 0.054 0.000 1.104 103 L CA 0.578 55.471 54.840 0.088 0.000 0.866 103 L CB -0.446 41.650 42.059 0.060 0.000 1.047 103 L HN 0.608 nan 8.230 nan 0.000 0.468 104 G N 0.118 108.954 108.800 0.059 0.000 2.503 104 G HA2 -0.290 3.673 3.960 0.005 0.000 0.221 104 G HA3 -0.290 3.673 3.960 0.005 0.000 0.221 104 G C 1.617 176.527 174.900 0.015 0.000 1.131 104 G CA 1.218 46.338 45.100 0.032 0.000 0.756 104 G HN 0.405 nan 8.290 nan 0.000 0.572 105 S N -0.233 115.472 115.700 0.009 0.000 2.447 105 S HA 0.002 4.475 4.470 0.005 0.000 0.233 105 S C 2.134 176.737 174.600 0.004 0.000 1.006 105 S CA 0.879 59.079 58.200 0.001 0.000 0.957 105 S CB 0.003 63.199 63.200 -0.006 0.000 0.773 105 S HN 0.425 nan 8.310 nan 0.000 0.507 106 R N 0.489 120.995 120.500 0.010 0.000 2.335 106 R HA 0.162 4.505 4.340 0.005 0.000 0.210 106 R C -0.123 176.182 176.300 0.009 0.000 0.892 106 R CA 0.242 56.347 56.100 0.009 0.000 1.048 106 R CB 0.459 30.765 30.300 0.011 0.000 1.067 106 R HN 0.203 nan 8.270 nan 0.000 0.524 107 T N 0.938 115.499 114.554 0.011 0.000 2.889 107 T HA 0.129 4.482 4.350 0.005 0.000 0.291 107 T C 0.289 174.995 174.700 0.011 0.000 0.995 107 T CA -0.514 61.593 62.100 0.011 0.000 1.092 107 T CB 1.659 70.535 68.868 0.012 0.000 0.954 107 T HN 0.151 nan 8.240 nan 0.000 0.506 108 S N 1.480 117.189 115.700 0.013 0.000 2.573 108 S HA 0.074 4.547 4.470 0.005 0.000 0.277 108 S C 1.203 175.811 174.600 0.013 0.000 1.346 108 S CA -0.516 57.693 58.200 0.014 0.000 1.034 108 S CB 0.711 63.924 63.200 0.020 0.000 0.879 108 S HN 0.751 nan 8.310 nan 0.000 0.528 109 E N 1.545 121.751 120.200 0.010 0.000 2.118 109 E HA -0.177 4.176 4.350 0.005 0.000 0.195 109 E C 1.954 178.561 176.600 0.013 0.000 0.992 109 E CA 1.743 58.148 56.400 0.008 0.000 0.804 109 E CB -0.153 29.549 29.700 0.004 0.000 0.741 109 E HN 0.835 nan 8.360 nan 0.000 0.458 110 K N -0.421 119.990 120.400 0.018 0.000 2.026 110 K HA -0.132 4.191 4.320 0.005 0.000 0.208 110 K C 1.901 178.520 176.600 0.031 0.000 1.048 110 K CA 1.506 57.809 56.287 0.027 0.000 0.929 110 K CB -0.093 32.428 32.500 0.035 0.000 0.713 110 K HN 0.029 nan 8.250 nan 0.000 0.439 111 V N 1.758 121.691 119.914 0.031 0.000 2.307 111 V HA -0.226 3.897 4.120 0.005 0.000 0.245 111 V C 2.190 178.297 176.094 0.022 0.000 1.045 111 V CA 1.936 64.254 62.300 0.029 0.000 1.024 111 V CB -0.387 31.451 31.823 0.025 0.000 0.651 111 V HN 0.360 nan 8.190 nan 0.000 0.449 112 K N 0.073 120.484 120.400 0.017 0.000 2.097 112 K HA -0.136 4.187 4.320 0.005 0.000 0.205 112 K C 1.910 178.518 176.600 0.013 0.000 1.050 112 K CA 1.687 57.983 56.287 0.014 0.000 0.938 112 K CB -0.315 32.191 32.500 0.011 0.000 0.718 112 K HN 0.566 nan 8.250 nan 0.000 0.442 113 N N 0.676 119.383 118.700 0.011 0.000 2.270 113 N HA -0.146 4.597 4.740 0.005 0.000 0.181 113 N C 1.752 177.266 175.510 0.007 0.000 1.016 113 N CA 0.617 53.672 53.050 0.008 0.000 0.870 113 N CB 0.074 38.564 38.487 0.005 0.000 0.979 113 N HN -0.010 nan 8.380 nan 0.000 0.431 114 K N 1.765 122.172 120.400 0.013 0.000 2.103 114 K HA 0.036 4.359 4.320 0.005 0.000 0.204 114 K C 1.632 178.226 176.600 -0.010 0.000 1.052 114 K CA 0.852 57.144 56.287 0.009 0.000 0.945 114 K CB -0.219 32.298 32.500 0.028 0.000 0.722 114 K HN 0.121 nan 8.250 nan 0.000 0.443 115 I N 0.547 121.119 120.570 0.004 0.000 2.163 115 I HA -0.327 3.846 4.170 0.005 0.000 0.243 115 I C 2.072 178.178 176.117 -0.020 0.000 1.085 115 I CA 1.350 62.649 61.300 -0.001 0.000 1.347 115 I CB -0.320 37.696 38.000 0.026 0.000 1.044 115 I HN 0.129 nan 8.210 nan 0.000 0.408 116 L N 0.235 121.471 121.223 0.022 0.000 2.027 116 L HA -0.220 4.123 4.340 0.005 0.000 0.206 116 L C 2.663 179.584 176.870 0.086 0.000 1.074 116 L CA 1.435 56.330 54.840 0.092 0.000 0.745 116 L CB -0.754 41.350 42.059 0.074 0.000 0.898 116 L HN 0.329 nan 8.230 nan 0.000 0.433 117 E N 0.871 121.074 120.200 0.006 0.000 2.070 117 E HA -0.261 4.092 4.350 0.005 0.000 0.197 117 E C 2.326 178.836 176.600 -0.149 0.000 1.004 117 E CA 1.520 57.903 56.400 -0.029 0.000 0.805 117 E CB -0.078 29.603 29.700 -0.031 0.000 0.744 117 E HN 0.455 nan 8.360 nan 0.000 0.451 118 L N 0.403 121.444 121.223 -0.303 0.000 1.994 118 L HA -0.213 4.130 4.340 0.005 0.000 0.208 118 L C 2.783 178.922 176.870 -1.218 0.000 1.071 118 L CA 0.968 55.355 54.840 -0.755 0.000 0.745 118 L CB -0.464 41.152 42.059 -0.739 0.000 0.892 118 L HN 0.252 nan 8.230 nan 0.000 0.431 119 L N -1.339 119.434 121.223 -0.750 0.000 2.021 119 L HA -0.326 4.017 4.340 0.005 0.000 0.215 119 L C 2.633 179.261 176.870 -0.404 0.000 1.074 119 L CA 1.706 56.314 54.840 -0.388 0.000 0.760 119 L CB -0.752 41.362 42.059 0.091 0.000 0.889 119 L HN 0.236 nan 8.230 nan 0.000 0.433 120 Y N 0.901 120.885 120.300 -0.525 0.000 2.114 120 Y HA -0.338 4.215 4.550 0.005 0.000 0.284 120 Y C 2.985 178.652 175.900 -0.390 0.000 1.143 120 Y CA 1.731 59.447 58.100 -0.640 0.000 1.135 120 Y CB -0.475 37.751 38.460 -0.391 0.000 0.980 120 Y HN 0.307 nan 8.280 nan 0.000 0.499 121 S N -0.421 115.075 115.700 -0.340 0.000 2.402 121 S HA -0.248 4.225 4.470 0.005 0.000 0.233 121 S C 1.798 176.259 174.600 -0.231 0.000 1.030 121 S CA 1.484 59.508 58.200 -0.293 0.000 1.003 121 S CB -1.111 61.966 63.200 -0.205 0.000 0.813 121 S HN 0.640 nan 8.310 nan 0.000 0.477 122 W N 2.586 123.762 121.300 -0.206 0.000 2.453 122 W HA 0.096 4.759 4.660 0.004 0.000 0.289 122 W C 3.032 179.398 176.519 -0.255 0.000 1.215 122 W CA 1.191 58.416 57.345 -0.199 0.000 1.297 122 W CB -1.804 27.576 29.460 -0.134 0.000 1.113 122 W HN 0.617 nan 8.180 nan 0.000 0.551 123 T N -1.644 112.805 114.554 -0.174 0.000 2.803 123 T HA -0.153 4.200 4.350 0.005 0.000 0.269 123 T C 1.794 176.338 174.700 -0.261 0.000 1.052 123 T CA 1.765 63.719 62.100 -0.243 0.000 1.136 123 T CB -0.855 67.775 68.868 -0.397 0.000 0.864 123 T HN -0.067 nan 8.240 nan 0.000 0.467 124 V N 1.198 120.891 119.914 -0.368 0.000 2.500 124 V HA 0.229 4.352 4.120 0.005 0.000 0.243 124 V C 3.004 179.011 176.094 -0.145 0.000 1.039 124 V CA 1.490 63.618 62.300 -0.286 0.000 1.053 124 V CB -0.985 30.611 31.823 -0.378 0.000 0.695 124 V HN 0.651 nan 8.190 nan 0.000 0.463 125 G N -0.333 108.404 108.800 -0.105 0.000 2.459 125 G HA2 0.052 4.015 3.960 0.005 0.000 0.213 125 G HA3 0.052 4.015 3.960 0.005 0.000 0.213 125 G C 0.829 175.689 174.900 -0.067 0.000 1.155 125 G CA 0.123 45.191 45.100 -0.052 0.000 0.811 125 G HN 0.463 nan 8.290 nan 0.000 0.534 126 L N 1.248 122.426 121.223 -0.076 0.000 2.784 126 L HA 0.300 4.643 4.340 0.005 0.000 0.241 126 L C -1.843 174.977 176.870 -0.084 0.000 1.352 126 L CA -1.333 53.438 54.840 -0.115 0.000 0.911 126 L CB 1.992 43.916 42.059 -0.225 0.000 1.227 126 L HN -0.034 nan 8.230 nan 0.000 0.501 127 P HA -0.129 nan 4.420 nan 0.000 0.225 127 P C 0.983 178.257 177.300 -0.042 0.000 1.148 127 P CA 1.102 64.170 63.100 -0.054 0.000 0.779 127 P CB 0.319 31.991 31.700 -0.047 0.000 0.780 128 E N -0.420 119.752 120.200 -0.048 0.000 2.435 128 E HA -0.031 4.322 4.350 0.005 0.000 0.195 128 E C 0.174 176.742 176.600 -0.053 0.000 1.029 128 E CA 0.225 56.600 56.400 -0.041 0.000 0.865 128 E CB -0.071 29.609 29.700 -0.033 0.000 0.833 128 E HN 0.300 nan 8.360 nan 0.000 0.510 129 E N 1.622 121.779 120.200 -0.072 0.000 1.802 129 E HA -0.022 4.331 4.350 0.005 0.000 0.265 129 E C 1.240 177.802 176.600 -0.064 0.000 1.168 129 E CA 0.006 56.352 56.400 -0.089 0.000 1.033 129 E CB 0.654 30.281 29.700 -0.122 0.000 1.095 129 E HN 0.133 nan 8.360 nan 0.000 0.436 130 V N 0.167 120.049 119.914 -0.053 0.000 2.626 130 V HA -0.195 3.929 4.120 0.005 0.000 0.252 130 V C 1.747 177.841 176.094 -0.001 0.000 1.067 130 V CA 1.052 63.342 62.300 -0.016 0.000 1.081 130 V CB -0.369 31.454 31.823 -0.001 0.000 0.686 130 V HN 0.238 nan 8.190 nan 0.000 0.468 131 K N 0.419 120.766 120.400 -0.087 0.000 2.211 131 K HA 0.131 4.454 4.320 0.005 0.000 0.203 131 K C 2.021 178.623 176.600 0.003 0.000 1.050 131 K CA 1.680 57.872 56.287 -0.158 0.000 0.945 131 K CB -0.297 31.768 32.500 -0.726 0.000 0.732 131 K HN 0.512 nan 8.250 nan 0.000 0.451 132 I N 0.786 121.362 120.570 0.010 0.000 2.252 132 I HA -0.237 3.936 4.170 0.005 0.000 0.245 132 I C 2.500 178.719 176.117 0.169 0.000 1.102 132 I CA 0.952 62.325 61.300 0.121 0.000 1.385 132 I CB -0.438 37.638 38.000 0.127 0.000 1.064 132 I HN 0.120 nan 8.210 nan 0.000 0.414 133 A N 0.716 123.603 122.820 0.112 0.000 1.883 133 A HA -0.243 4.080 4.320 0.005 0.000 0.217 133 A C 2.207 179.910 177.584 0.199 0.000 1.186 133 A CA 1.801 53.917 52.037 0.131 0.000 0.624 133 A CB -0.644 18.398 19.000 0.069 0.000 0.822 133 A HN 0.436 nan 8.150 nan 0.000 0.444 134 E N -0.380 119.934 120.200 0.191 0.000 2.033 134 E HA -0.192 4.161 4.350 0.005 0.000 0.199 134 E C 2.397 179.140 176.600 0.239 0.000 1.011 134 E CA 1.166 57.698 56.400 0.221 0.000 0.815 134 E CB -0.357 29.525 29.700 0.303 0.000 0.755 134 E HN 0.610 nan 8.360 nan 0.000 0.451 135 A N 0.649 123.655 122.820 0.310 0.000 1.917 135 A HA -0.245 4.079 4.320 0.005 0.000 0.219 135 A C 2.068 179.785 177.584 0.221 0.000 1.182 135 A CA 1.700 53.898 52.037 0.269 0.000 0.633 135 A CB -0.863 18.326 19.000 0.316 0.000 0.819 135 A HN 0.426 nan 8.150 nan 0.000 0.448 136 Y N -0.136 120.238 120.300 0.124 0.000 2.163 136 Y HA -0.196 4.357 4.550 0.005 0.000 0.288 136 Y C 2.537 178.488 175.900 0.085 0.000 1.136 136 Y CA 2.266 60.427 58.100 0.101 0.000 1.147 136 Y CB -0.293 38.231 38.460 0.106 0.000 0.987 136 Y HN 0.317 nan 8.280 nan 0.000 0.509 137 Q N -0.090 119.840 119.800 0.216 0.000 2.226 137 Q HA -0.208 4.135 4.340 0.005 0.000 0.204 137 Q C 2.398 178.410 176.000 0.021 0.000 0.975 137 Q CA 1.897 57.767 55.803 0.111 0.000 0.866 137 Q CB -0.376 28.445 28.738 0.139 0.000 0.915 137 Q HN 0.683 nan 8.270 nan 0.000 0.440 138 M N -1.185 118.433 119.600 0.029 0.000 2.193 138 M HA -0.089 4.394 4.480 0.005 0.000 0.265 138 M C 1.476 177.755 176.300 -0.036 0.000 1.071 138 M CA 1.129 56.431 55.300 0.004 0.000 1.140 138 M CB 0.003 32.616 32.600 0.021 0.000 1.369 138 M HN 0.241 nan 8.290 nan 0.000 0.423 139 L N 0.595 121.780 121.223 -0.064 0.000 2.013 139 L HA -0.274 4.069 4.340 0.005 0.000 0.212 139 L C 2.586 179.359 176.870 -0.161 0.000 1.073 139 L CA 1.713 56.486 54.840 -0.111 0.000 0.753 139 L CB -0.976 40.995 42.059 -0.147 0.000 0.890 139 L HN 0.370 nan 8.230 nan 0.000 0.432 140 K N 0.701 120.952 120.400 -0.249 0.000 2.015 140 K HA -0.299 4.024 4.320 0.005 0.000 0.220 140 K C 2.184 178.729 176.600 -0.091 0.000 1.055 140 K CA 2.085 58.258 56.287 -0.190 0.000 0.951 140 K CB -0.094 32.306 32.500 -0.166 0.000 0.725 140 K HN 0.023 nan 8.250 nan 0.000 0.449 141 K N 0.281 120.646 120.400 -0.058 0.000 2.127 141 K HA -0.221 4.102 4.320 0.005 0.000 0.208 141 K C 1.955 178.534 176.600 -0.034 0.000 1.047 141 K CA 2.071 58.339 56.287 -0.032 0.000 0.927 141 K CB 0.019 32.509 32.500 -0.017 0.000 0.716 141 K HN 0.296 nan 8.250 nan 0.000 0.450 142 Q N -1.516 118.258 119.800 -0.043 0.000 2.360 142 Q HA 0.125 4.469 4.340 0.005 0.000 0.202 142 Q C 0.599 176.573 176.000 -0.043 0.000 0.915 142 Q CA 0.404 56.185 55.803 -0.037 0.000 0.943 142 Q CB 1.020 29.739 28.738 -0.031 0.000 1.064 142 Q HN 0.494 nan 8.270 nan 0.000 0.511 143 G N 0.929 109.697 108.800 -0.054 0.000 2.153 143 G HA2 -0.266 3.697 3.960 0.005 0.000 0.252 143 G HA3 -0.266 3.697 3.960 0.005 0.000 0.252 143 G C 0.687 175.553 174.900 -0.057 0.000 0.994 143 G CA 0.423 45.491 45.100 -0.053 0.000 0.698 143 G HN 0.362 nan 8.290 nan 0.000 0.521 144 I N -0.041 120.488 120.570 -0.068 0.000 2.235 144 I HA -0.029 4.144 4.170 0.005 0.000 0.241 144 I C 1.726 177.790 176.117 -0.089 0.000 1.085 144 I CA 0.862 62.123 61.300 -0.065 0.000 1.378 144 I CB -0.898 37.069 38.000 -0.055 0.000 1.076 144 I HN 0.045 nan 8.210 nan 0.000 0.415 145 V N 4.084 123.905 119.914 -0.154 0.000 2.400 145 V HA -0.041 4.082 4.120 0.005 0.000 0.263 145 V C 0.755 176.781 176.094 -0.114 0.000 1.026 145 V CA 0.084 62.273 62.300 -0.184 0.000 1.077 145 V CB -1.039 30.543 31.823 -0.401 0.000 1.054 145 V HN 0.296 nan 8.190 nan 0.000 0.477 146 K N 0.000 120.355 120.400 -0.075 0.000 2.780 146 K HA 0.000 4.323 4.320 0.005 0.000 0.191 146 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 146 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 146 K HN 0.000 nan 8.250 nan 0.000 0.543