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 2r29_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LAVSLGQRAT IScRASESVV RYGNSFMHWY QQKPGQPPKL DATA SEQUENCE LIYRASSLES GIPTRFSGSG SRTDFTLTIN PVEADDVATY YcQQTNVDPW DATA SEQUENCE AFGGGTKLEI KRADAAPTVS IFPPSSXXLT SGGASVVcFL NNFYPKDINV DATA SEQUENCE KWKIDXXXRQ NGVLNSWTDQ DSXXXTYSMS STLTLTKDEY ERHNSYTcEA DATA SEQUENCE TXSPIVKSFN RNE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.315 176.300 0.026 0.000 2.045 1 D CA 0.000 54.010 54.000 0.017 0.000 0.868 1 D CB 0.000 40.809 40.800 0.014 0.000 0.688 2 I N 1.244 121.834 120.570 0.033 0.000 2.743 2 I HA 0.355 4.524 4.170 -0.002 0.000 0.292 2 I C -0.839 175.303 176.117 0.042 0.000 1.343 2 I CA -0.540 60.785 61.300 0.040 0.000 1.038 2 I CB 1.933 39.965 38.000 0.053 0.000 1.311 2 I HN 0.159 nan 8.210 nan 0.000 0.426 3 V N 5.715 125.654 119.914 0.041 0.000 2.760 3 V HA 0.516 4.634 4.120 -0.002 0.000 0.309 3 V C -0.560 175.564 176.094 0.050 0.000 1.077 3 V CA -0.737 61.590 62.300 0.044 0.000 0.910 3 V CB 2.498 34.343 31.823 0.036 0.000 1.008 3 V HN 0.544 nan 8.190 nan 0.000 0.424 4 L N 1.864 123.121 121.223 0.056 0.000 2.322 4 L HA 0.909 5.248 4.340 -0.002 0.000 0.279 4 L C 0.206 177.117 176.870 0.069 0.000 1.036 4 L CA -0.174 54.703 54.840 0.063 0.000 0.807 4 L CB 1.578 43.674 42.059 0.063 0.000 1.226 4 L HN 0.654 nan 8.230 nan 0.000 0.433 5 T N 0.903 115.504 114.554 0.079 0.000 3.141 5 T HA 0.315 4.664 4.350 -0.002 0.000 0.377 5 T C -0.486 174.280 174.700 0.111 0.000 1.258 5 T CA -0.444 61.706 62.100 0.084 0.000 1.263 5 T CB 0.208 69.118 68.868 0.069 0.000 1.066 5 T HN 0.805 nan 8.240 nan 0.000 0.546 6 Q N 2.599 122.472 119.800 0.121 0.000 2.296 6 Q HA 0.456 4.794 4.340 -0.002 0.000 0.262 6 Q C 0.708 176.786 176.000 0.129 0.000 0.981 6 Q CA -0.055 55.847 55.803 0.165 0.000 0.905 6 Q CB 0.914 29.753 28.738 0.168 0.000 1.186 6 Q HN 0.632 nan 8.270 nan 0.000 0.399 7 S N 3.222 119.000 115.700 0.130 0.000 2.564 7 S HA 0.243 4.711 4.470 -0.002 0.000 0.231 7 S C -2.114 172.525 174.600 0.064 0.000 1.067 7 S CA -0.397 57.855 58.200 0.086 0.000 0.908 7 S CB 0.159 63.404 63.200 0.075 0.000 0.809 7 S HN 0.616 nan 8.310 nan 0.000 0.491 8 P HA 0.229 nan 4.420 nan 0.000 0.268 8 P C 0.068 177.388 177.300 0.033 0.000 1.204 8 P CA 0.174 63.292 63.100 0.031 0.000 0.768 8 P CB 0.836 32.540 31.700 0.007 0.000 0.842 9 A N 2.725 125.561 122.820 0.027 0.000 1.898 9 A HA 0.152 4.470 4.320 -0.002 0.000 0.214 9 A C 0.594 178.189 177.584 0.019 0.000 1.183 9 A CA 1.465 53.519 52.037 0.027 0.000 0.622 9 A CB -0.450 18.566 19.000 0.026 0.000 0.824 9 A HN 0.640 nan 8.150 nan 0.000 0.444 10 S N -1.027 114.682 115.700 0.015 0.000 2.561 10 S HA 0.520 4.989 4.470 -0.002 0.000 0.292 10 S C -0.891 173.715 174.600 0.011 0.000 1.107 10 S CA -0.582 57.626 58.200 0.012 0.000 0.969 10 S CB -0.159 63.054 63.200 0.023 0.000 1.150 10 S HN 1.064 nan 8.310 nan 0.000 0.451 11 L N 0.332 121.553 121.223 -0.003 0.000 2.333 11 L HA 1.108 5.447 4.340 -0.002 0.000 0.263 11 L C -0.460 176.415 176.870 0.007 0.000 1.014 11 L CA -1.418 53.421 54.840 -0.001 0.000 0.820 11 L CB 1.868 43.914 42.059 -0.022 0.000 1.352 11 L HN 0.831 nan 8.230 nan 0.000 0.421 12 A N 2.011 124.845 122.820 0.022 0.000 2.293 12 A HA 0.723 5.042 4.320 -0.002 0.000 0.312 12 A C -0.330 177.265 177.584 0.018 0.000 1.309 12 A CA -0.526 51.536 52.037 0.041 0.000 0.839 12 A CB 0.917 19.965 19.000 0.081 0.000 1.155 12 A HN 0.511 nan 8.150 nan 0.000 0.501 13 V N 1.601 121.511 119.914 -0.005 0.000 3.134 13 V HA 0.457 4.576 4.120 -0.002 0.000 0.313 13 V C 1.422 177.501 176.094 -0.025 0.000 1.069 13 V CA -0.069 62.215 62.300 -0.026 0.000 1.048 13 V CB 1.656 33.446 31.823 -0.055 0.000 1.119 13 V HN 0.987 nan 8.190 nan 0.000 0.461 14 S N 0.362 116.041 115.700 -0.035 0.000 2.423 14 S HA 0.299 4.768 4.470 -0.002 0.000 0.244 14 S C 0.390 174.954 174.600 -0.060 0.000 1.267 14 S CA 0.096 58.271 58.200 -0.041 0.000 0.988 14 S CB 0.120 63.298 63.200 -0.038 0.000 0.978 14 S HN 0.618 nan 8.310 nan 0.000 0.506 15 L N -0.307 120.877 121.223 -0.065 0.000 3.358 15 L HA 0.452 4.791 4.340 -0.002 0.000 0.301 15 L C 0.577 177.408 176.870 -0.065 0.000 1.276 15 L CA 0.181 54.978 54.840 -0.072 0.000 1.028 15 L CB 0.438 42.446 42.059 -0.085 0.000 1.421 15 L HN 0.826 nan 8.230 nan 0.000 0.604 16 G N -0.919 107.844 108.800 -0.062 0.000 4.802 16 G HA2 0.160 4.119 3.960 -0.002 0.000 0.238 16 G HA3 0.160 4.119 3.960 -0.002 0.000 0.238 16 G C -0.238 174.625 174.900 -0.062 0.000 0.974 16 G CA -0.121 44.942 45.100 -0.061 0.000 0.798 16 G HN 0.112 nan 8.290 nan 0.000 0.301 17 Q N 0.064 119.825 119.800 -0.065 0.000 2.605 17 Q HA 0.392 4.731 4.340 -0.002 0.000 0.296 17 Q C -0.354 175.600 176.000 -0.077 0.000 1.056 17 Q CA -0.855 54.909 55.803 -0.064 0.000 0.778 17 Q CB 1.573 30.282 28.738 -0.049 0.000 1.497 17 Q HN 0.251 nan 8.270 nan 0.000 0.443 18 R N 0.621 121.078 120.500 -0.073 0.000 2.633 18 R HA 0.125 4.464 4.340 -0.002 0.000 0.357 18 R C -0.163 176.085 176.300 -0.086 0.000 0.923 18 R CA 0.115 56.166 56.100 -0.081 0.000 1.046 18 R CB -0.486 29.774 30.300 -0.066 0.000 0.924 18 R HN 0.355 nan 8.270 nan 0.000 0.413 19 A N 3.380 126.134 122.820 -0.109 0.000 2.354 19 A HA 0.216 4.534 4.320 -0.002 0.000 0.281 19 A C 0.024 177.530 177.584 -0.130 0.000 1.174 19 A CA -0.080 51.881 52.037 -0.126 0.000 0.828 19 A CB 0.620 19.524 19.000 -0.159 0.000 1.099 19 A HN 0.544 nan 8.150 nan 0.000 0.516 20 T N 3.580 118.066 114.554 -0.114 0.000 2.786 20 T HA 0.578 4.927 4.350 -0.002 0.000 0.283 20 T C -0.531 174.108 174.700 -0.101 0.000 0.992 20 T CA 0.026 62.065 62.100 -0.102 0.000 0.954 20 T CB 0.401 69.233 68.868 -0.061 0.000 0.934 20 T HN 0.418 nan 8.240 nan 0.000 0.440 21 I N 1.854 122.344 120.570 -0.132 0.000 2.785 21 I HA 0.671 4.840 4.170 -0.002 0.000 0.302 21 I C 0.047 176.187 176.117 0.039 0.000 1.069 21 I CA -0.499 60.758 61.300 -0.072 0.000 1.045 21 I CB 2.437 40.351 38.000 -0.144 0.000 1.236 21 I HN 0.505 nan 8.210 nan 0.000 0.429 22 S N 1.629 117.457 115.700 0.214 0.000 2.564 22 S HA 0.658 5.126 4.470 -0.002 0.000 0.274 22 S C -1.621 173.239 174.600 0.432 0.000 1.124 22 S CA -0.612 57.791 58.200 0.337 0.000 0.869 22 S CB 2.050 65.363 63.200 0.188 0.000 1.105 22 S HN 0.742 nan 8.310 nan 0.000 0.472 23 c N 2.598 121.469 118.600 0.451 0.000 2.446 23 c HA 0.624 5.193 4.570 -0.002 0.000 0.329 23 c C -0.648 173.582 174.090 0.234 0.000 1.166 23 c CA -0.458 56.032 56.329 0.269 0.000 1.341 23 c CB 0.433 42.978 42.510 0.058 0.000 1.970 23 c HN 0.946 nan 8.230 nan 0.000 0.452 24 R N 4.200 124.790 120.500 0.151 0.000 2.477 24 R HA 0.487 4.826 4.340 -0.002 0.000 0.285 24 R C 0.439 176.792 176.300 0.088 0.000 1.415 24 R CA -0.046 56.120 56.100 0.111 0.000 1.446 24 R CB 1.135 31.479 30.300 0.073 0.000 1.110 24 R HN 0.944 nan 8.270 nan 0.000 0.590 25 A N 1.021 123.909 122.820 0.113 0.000 2.521 25 A HA -0.021 4.298 4.320 -0.002 0.000 0.237 25 A C 1.281 178.898 177.584 0.054 0.000 1.087 25 A CA 0.575 52.664 52.037 0.087 0.000 0.777 25 A CB 0.370 19.442 19.000 0.121 0.000 1.035 25 A HN 0.793 nan 8.150 nan 0.000 0.510 26 S N -0.163 115.564 115.700 0.045 0.000 2.444 26 S HA 0.155 4.624 4.470 -0.002 0.000 0.223 26 S C 0.630 175.245 174.600 0.026 0.000 1.054 26 S CA 0.740 58.959 58.200 0.031 0.000 0.947 26 S CB -0.324 62.893 63.200 0.029 0.000 0.850 26 S HN 0.712 nan 8.310 nan 0.000 0.527 27 E N 1.701 121.919 120.200 0.030 0.000 2.254 27 E HA 0.615 4.963 4.350 -0.002 0.000 0.261 27 E C -0.767 175.853 176.600 0.033 0.000 1.051 27 E CA -0.391 56.024 56.400 0.025 0.000 0.902 27 E CB 1.472 31.185 29.700 0.023 0.000 1.168 27 E HN 0.301 nan 8.360 nan 0.000 0.423 28 S N 0.155 115.871 115.700 0.026 0.000 2.564 28 S HA 0.136 4.605 4.470 -0.002 0.000 0.278 28 S C 0.679 175.306 174.600 0.045 0.000 1.333 28 S CA -0.422 57.799 58.200 0.035 0.000 1.048 28 S CB 0.721 63.933 63.200 0.020 0.000 0.900 28 S HN 0.461 nan 8.310 nan 0.000 0.505 29 V N 0.335 120.303 119.914 0.091 0.000 3.319 29 V HA 0.343 4.461 4.120 -0.002 0.000 0.317 29 V C 0.106 176.266 176.094 0.109 0.000 1.411 29 V CA -0.327 62.029 62.300 0.094 0.000 1.112 29 V CB -0.008 31.911 31.823 0.160 0.000 1.031 29 V HN 0.475 nan 8.190 nan 0.000 0.448 30 V N 2.518 122.486 119.914 0.090 0.000 2.370 30 V HA 0.346 4.464 4.120 -0.002 0.000 0.257 30 V C 1.215 177.302 176.094 -0.012 0.000 1.064 30 V CA 0.463 62.817 62.300 0.091 0.000 0.975 30 V CB 0.521 32.392 31.823 0.081 0.000 1.067 30 V HN 0.682 nan 8.190 nan 0.000 0.485 31 R N 4.554 125.003 120.500 -0.085 0.000 1.909 31 R HA 0.126 4.465 4.340 -0.002 0.000 0.181 31 R C 0.491 176.638 176.300 -0.255 0.000 1.604 31 R CA 0.507 56.392 56.100 -0.359 0.000 1.298 31 R CB -0.119 29.652 30.300 -0.883 0.000 0.937 31 R HN 0.500 nan 8.270 nan 0.000 0.490 32 Y N 1.032 121.323 120.300 -0.014 0.000 3.057 32 Y HA 0.228 4.776 4.550 -0.003 0.000 0.389 32 Y C 1.129 177.083 175.900 0.090 0.000 1.049 32 Y CA 0.416 58.546 58.100 0.050 0.000 1.876 32 Y CB -0.052 38.461 38.460 0.088 0.000 1.918 32 Y HN 0.747 nan 8.280 nan 0.000 0.446 33 G N 0.058 108.958 108.800 0.167 0.000 2.245 33 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.264 33 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.264 33 G C 0.243 175.240 174.900 0.161 0.000 0.985 33 G CA 0.075 45.259 45.100 0.139 0.000 0.625 33 G HN 0.521 nan 8.290 nan 0.000 0.536 34 N N 0.893 119.736 118.700 0.239 0.000 2.421 34 N HA 0.514 5.253 4.740 -0.002 0.000 0.285 34 N C 0.086 175.805 175.510 0.348 0.000 1.027 34 N CA 0.133 53.341 53.050 0.263 0.000 0.918 34 N CB 1.225 39.899 38.487 0.312 0.000 1.152 34 N HN 0.409 nan 8.380 nan 0.000 0.485 35 S N 1.414 117.279 115.700 0.275 0.000 2.528 35 S HA 0.241 4.709 4.470 -0.002 0.000 0.277 35 S C -0.312 174.469 174.600 0.302 0.000 1.297 35 S CA -0.428 57.971 58.200 0.331 0.000 1.052 35 S CB 0.137 63.591 63.200 0.423 0.000 0.917 35 S HN 0.364 nan 8.310 nan 0.000 0.492 36 F N 2.516 122.459 119.950 -0.011 0.000 2.640 36 F HA 0.439 4.968 4.527 0.003 0.000 0.331 36 F C 0.114 175.743 175.800 -0.284 0.000 1.200 36 F CA -0.901 57.067 58.000 -0.053 0.000 1.278 36 F CB 0.115 39.038 39.000 -0.128 0.000 1.571 36 F HN 0.547 nan 8.300 nan 0.000 0.576 37 M N 1.770 121.193 119.600 -0.295 0.000 2.101 37 M HA 0.357 4.836 4.480 -0.002 0.000 0.340 37 M C -0.965 175.147 176.300 -0.314 0.000 1.057 37 M CA -0.056 54.843 55.300 -0.667 0.000 0.984 37 M CB 0.411 31.951 32.600 -1.767 0.000 1.560 37 M HN 0.346 nan 8.290 nan 0.000 0.435 38 H N 2.302 121.058 119.070 -0.523 0.000 2.670 38 H HA 0.584 5.140 4.556 0.001 0.000 0.361 38 H C -1.513 173.504 175.328 -0.519 0.000 1.169 38 H CA -1.062 54.738 56.048 -0.413 0.000 1.198 38 H CB 1.385 30.952 29.762 -0.325 0.000 1.700 38 H HN 0.657 nan 8.280 nan 0.000 0.542 39 W N 0.633 121.836 121.300 -0.162 0.000 2.719 39 W HA 0.456 5.113 4.660 -0.004 0.000 0.352 39 W C -1.151 175.147 176.519 -0.368 0.000 1.085 39 W CA -0.459 56.826 57.345 -0.100 0.000 1.187 39 W CB 1.137 30.566 29.460 -0.053 0.000 1.417 39 W HN 0.446 nan 8.180 nan 0.000 0.557 40 Y N 0.303 120.779 120.300 0.293 0.000 2.609 40 Y HA 0.350 4.901 4.550 0.002 0.000 0.342 40 Y C -0.322 175.571 175.900 -0.012 0.000 1.058 40 Y CA -1.454 56.729 58.100 0.138 0.000 1.055 40 Y CB 2.278 40.868 38.460 0.217 0.000 1.292 40 Y HN 0.252 nan 8.280 nan 0.000 0.476 41 Q N 2.700 122.505 119.800 0.008 0.000 3.090 41 Q HA 0.194 4.532 4.340 -0.002 0.000 0.241 41 Q C -1.570 174.392 176.000 -0.063 0.000 0.958 41 Q CA -0.460 55.151 55.803 -0.319 0.000 0.715 41 Q CB 1.421 29.804 28.738 -0.591 0.000 1.298 41 Q HN 0.889 nan 8.270 nan 0.000 0.468 42 Q N 3.404 123.263 119.800 0.098 0.000 2.256 42 Q HA 0.333 4.672 4.340 -0.002 0.000 0.254 42 Q C -0.983 175.073 176.000 0.094 0.000 0.916 42 Q CA -0.144 55.745 55.803 0.143 0.000 0.932 42 Q CB 1.069 29.979 28.738 0.287 0.000 1.207 42 Q HN 0.372 nan 8.270 nan 0.000 0.426 43 K N 3.684 124.125 120.400 0.068 0.000 2.267 43 K HA 0.504 4.822 4.320 -0.002 0.000 0.236 43 K C -2.488 174.145 176.600 0.056 0.000 1.030 43 K CA -2.112 54.210 56.287 0.057 0.000 0.930 43 K CB 0.556 33.079 32.500 0.038 0.000 1.182 43 K HN 0.470 nan 8.250 nan 0.000 0.474 44 P HA -0.020 nan 4.420 nan 0.000 0.261 44 P C 0.238 177.557 177.300 0.033 0.000 1.203 44 P CA 1.035 64.159 63.100 0.040 0.000 0.767 44 P CB 0.188 31.908 31.700 0.034 0.000 0.785 45 G N 2.167 110.987 108.800 0.033 0.000 2.168 45 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.263 45 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.263 45 G C 0.100 175.014 174.900 0.023 0.000 0.977 45 G CA -0.053 45.061 45.100 0.025 0.000 0.659 45 G HN 0.561 nan 8.290 nan 0.000 0.533 46 Q N -0.460 119.358 119.800 0.031 0.000 2.378 46 Q HA 0.586 4.925 4.340 -0.002 0.000 0.276 46 Q C -2.621 173.401 176.000 0.037 0.000 1.083 46 Q CA -2.065 53.755 55.803 0.029 0.000 0.856 46 Q CB 1.841 30.596 28.738 0.028 0.000 1.383 46 Q HN 0.178 nan 8.270 nan 0.000 0.458 47 P HA 0.262 nan 4.420 nan 0.000 0.278 47 P C -2.528 174.813 177.300 0.069 0.000 1.258 47 P CA -1.316 61.807 63.100 0.038 0.000 0.811 47 P CB -0.055 31.663 31.700 0.030 0.000 1.063 48 P HA 0.185 nan 4.420 nan 0.000 0.272 48 P C -0.731 176.698 177.300 0.216 0.000 1.230 48 P CA -0.063 63.141 63.100 0.173 0.000 0.788 48 P CB 0.450 32.212 31.700 0.104 0.000 0.949 49 K N 2.376 122.910 120.400 0.223 0.000 2.376 49 K HA 0.370 4.689 4.320 -0.002 0.000 0.257 49 K C -1.070 175.519 176.600 -0.019 0.000 0.939 49 K CA -0.963 55.378 56.287 0.090 0.000 0.809 49 K CB 0.829 33.309 32.500 -0.032 0.000 1.121 49 K HN 0.277 nan 8.250 nan 0.000 0.425 50 L N 6.390 127.524 121.223 -0.148 0.000 2.456 50 L HA 0.068 4.406 4.340 -0.002 0.000 0.277 50 L C 0.119 176.803 176.870 -0.310 0.000 1.124 50 L CA 0.131 54.702 54.840 -0.449 0.000 0.880 50 L CB 0.215 42.047 42.059 -0.380 0.000 1.192 50 L HN 0.789 nan 8.230 nan 0.000 0.463 51 L N 5.206 126.241 121.223 -0.312 0.000 2.117 51 L HA 0.201 4.539 4.340 -0.002 0.000 0.200 51 L C 0.741 177.533 176.870 -0.130 0.000 1.110 51 L CA 0.841 55.517 54.840 -0.273 0.000 0.774 51 L CB -0.515 41.365 42.059 -0.298 0.000 0.934 51 L HN 0.498 nan 8.230 nan 0.000 0.456 52 I N 0.017 120.556 120.570 -0.052 0.000 2.378 52 I HA 0.108 4.276 4.170 -0.002 0.000 0.291 52 I C 0.827 176.895 176.117 -0.082 0.000 0.992 52 I CA -0.591 60.684 61.300 -0.041 0.000 1.154 52 I CB 1.229 39.263 38.000 0.057 0.000 1.315 52 I HN 0.184 nan 8.210 nan 0.000 0.448 53 Y N 6.458 126.577 120.300 -0.303 0.000 2.256 53 Y HA 0.290 4.836 4.550 -0.007 0.000 0.267 53 Y C 0.982 176.507 175.900 -0.624 0.000 1.069 53 Y CA -0.124 57.617 58.100 -0.599 0.000 1.070 53 Y CB -0.888 37.222 38.460 -0.583 0.000 1.020 53 Y HN 0.297 nan 8.280 nan 0.000 0.476 54 R N 1.076 121.227 120.500 -0.582 0.000 2.539 54 R HA 0.368 4.706 4.340 -0.002 0.000 0.275 54 R C 1.480 177.591 176.300 -0.314 0.000 1.077 54 R CA 0.295 56.122 56.100 -0.455 0.000 1.097 54 R CB 0.611 30.659 30.300 -0.419 0.000 1.018 54 R HN 0.588 nan 8.270 nan 0.000 0.483 55 A N 1.721 124.431 122.820 -0.183 0.000 2.144 55 A HA -0.298 4.020 4.320 -0.002 0.000 0.225 55 A C 1.616 179.200 177.584 -0.001 0.000 1.181 55 A CA 2.612 54.612 52.037 -0.063 0.000 0.680 55 A CB -0.474 18.593 19.000 0.112 0.000 0.819 55 A HN 0.848 nan 8.150 nan 0.000 0.485 56 S N -2.319 113.316 115.700 -0.108 0.000 2.679 56 S HA 0.228 4.696 4.470 -0.002 0.000 0.258 56 S C 0.610 175.089 174.600 -0.202 0.000 1.068 56 S CA 0.438 58.580 58.200 -0.097 0.000 1.115 56 S CB -0.482 62.691 63.200 -0.044 0.000 1.078 56 S HN 1.000 nan 8.310 nan 0.000 0.603 57 S N 4.342 119.797 115.700 -0.408 0.000 2.528 57 S HA 0.556 5.025 4.470 -0.002 0.000 0.277 57 S C 0.157 174.478 174.600 -0.465 0.000 1.297 57 S CA -0.818 57.064 58.200 -0.529 0.000 1.052 57 S CB 0.144 62.788 63.200 -0.926 0.000 0.917 57 S HN 0.386 nan 8.310 nan 0.000 0.492 58 L N 1.662 122.779 121.223 -0.177 0.000 2.292 58 L HA 0.527 4.866 4.340 -0.002 0.000 0.284 58 L C 0.994 177.931 176.870 0.111 0.000 1.065 58 L CA -0.648 54.174 54.840 -0.030 0.000 0.806 58 L CB -0.234 41.832 42.059 0.012 0.000 1.175 58 L HN 0.671 nan 8.230 nan 0.000 0.431 59 E N 1.291 121.577 120.200 0.142 0.000 2.478 59 E HA -0.098 4.250 4.350 -0.002 0.000 0.262 59 E C 1.201 177.833 176.600 0.054 0.000 1.243 59 E CA 0.364 56.843 56.400 0.132 0.000 1.039 59 E CB 0.714 30.415 29.700 0.002 0.000 0.983 59 E HN 0.732 nan 8.360 nan 0.000 0.479 60 S N 0.160 115.850 115.700 -0.018 0.000 2.434 60 S HA -0.200 4.268 4.470 -0.002 0.000 0.240 60 S C 0.930 175.526 174.600 -0.006 0.000 1.052 60 S CA 1.985 60.167 58.200 -0.030 0.000 1.198 60 S CB -0.299 62.866 63.200 -0.058 0.000 1.124 60 S HN 0.588 nan 8.310 nan 0.000 0.426 61 G N 0.628 109.422 108.800 -0.010 0.000 4.040 61 G HA2 0.605 4.564 3.960 -0.002 0.000 0.328 61 G HA3 0.605 4.564 3.960 -0.002 0.000 0.328 61 G C -0.979 173.928 174.900 0.012 0.000 1.503 61 G CA -0.451 44.651 45.100 0.004 0.000 0.909 61 G HN 0.426 nan 8.290 nan 0.000 0.495 62 I N 2.368 122.956 120.570 0.030 0.000 2.498 62 I HA 0.354 4.523 4.170 -0.002 0.000 0.290 62 I C -1.839 174.371 176.117 0.156 0.000 1.032 62 I CA -2.415 58.922 61.300 0.061 0.000 1.073 62 I CB 3.138 41.120 38.000 -0.030 0.000 1.251 62 I HN 0.227 nan 8.210 nan 0.000 0.426 63 P HA -0.068 nan 4.420 nan 0.000 0.263 63 P C 0.901 178.310 177.300 0.182 0.000 1.168 63 P CA 0.202 63.408 63.100 0.176 0.000 0.759 63 P CB 0.295 32.087 31.700 0.154 0.000 0.782 64 T N 1.588 116.179 114.554 0.062 0.000 2.565 64 T HA -0.223 4.126 4.350 -0.002 0.000 0.265 64 T C 1.078 175.772 174.700 -0.009 0.000 1.082 64 T CA 0.926 63.044 62.100 0.031 0.000 1.173 64 T CB -0.392 68.474 68.868 -0.003 0.000 0.864 64 T HN 0.339 nan 8.240 nan 0.000 0.425 65 R N 1.885 122.308 120.500 -0.127 0.000 2.351 65 R HA 0.410 4.749 4.340 -0.002 0.000 0.321 65 R C -1.542 174.565 176.300 -0.323 0.000 1.182 65 R CA -0.007 55.990 56.100 -0.172 0.000 1.011 65 R CB -0.765 29.426 30.300 -0.181 0.000 1.048 65 R HN 0.455 nan 8.270 nan 0.000 0.490 66 F N -0.142 119.776 119.950 -0.053 0.000 3.127 66 F HA 0.065 4.588 4.527 -0.007 0.000 0.356 66 F C -0.537 175.212 175.800 -0.086 0.000 1.208 66 F CA -0.729 57.232 58.000 -0.066 0.000 1.250 66 F CB 1.217 40.192 39.000 -0.042 0.000 1.581 66 F HN 0.353 nan 8.300 nan 0.000 0.691 67 S N 1.149 116.885 115.700 0.060 0.000 2.570 67 S HA 0.930 5.399 4.470 -0.002 0.000 0.270 67 S C -0.682 173.884 174.600 -0.056 0.000 1.149 67 S CA -0.575 57.620 58.200 -0.008 0.000 0.837 67 S CB 1.920 65.112 63.200 -0.013 0.000 1.124 67 S HN 0.906 nan 8.310 nan 0.000 0.465 68 G N -0.054 108.729 108.800 -0.029 0.000 2.437 68 G HA2 0.641 4.600 3.960 -0.002 0.000 0.319 68 G HA3 0.641 4.600 3.960 -0.002 0.000 0.319 68 G C -0.720 174.224 174.900 0.073 0.000 1.158 68 G CA -0.506 44.614 45.100 0.032 0.000 0.899 68 G HN 1.423 nan 8.290 nan 0.000 0.502 69 S N -0.343 115.458 115.700 0.167 0.000 2.649 69 S HA 0.786 5.255 4.470 -0.002 0.000 0.274 69 S C -0.361 174.413 174.600 0.291 0.000 1.176 69 S CA 0.287 58.582 58.200 0.159 0.000 0.988 69 S CB 1.007 64.261 63.200 0.090 0.000 1.071 69 S HN 2.103 nan 8.310 nan 0.000 0.478 70 G N 2.197 111.143 108.800 0.243 0.000 2.355 70 G HA2 0.514 4.472 3.960 -0.002 0.000 0.296 70 G HA3 0.514 4.472 3.960 -0.002 0.000 0.296 70 G C -0.600 174.262 174.900 -0.064 0.000 1.507 70 G CA 0.016 45.198 45.100 0.137 0.000 0.823 70 G HN 1.464 nan 8.290 nan 0.000 0.569 71 S N -0.434 114.984 115.700 -0.469 0.000 2.618 71 S HA 0.516 4.985 4.470 -0.002 0.000 0.284 71 S C 1.524 175.965 174.600 -0.264 0.000 1.102 71 S CA 0.075 58.107 58.200 -0.280 0.000 0.984 71 S CB 1.356 64.419 63.200 -0.229 0.000 1.280 71 S HN 0.864 nan 8.310 nan 0.000 0.525 72 R N -0.099 120.330 120.500 -0.118 0.000 2.193 72 R HA 0.019 4.358 4.340 -0.002 0.000 0.229 72 R C 0.023 176.315 176.300 -0.015 0.000 1.110 72 R CA 1.693 57.788 56.100 -0.009 0.000 0.988 72 R CB -0.341 29.957 30.300 -0.003 0.000 0.871 72 R HN 0.766 nan 8.270 nan 0.000 0.458 73 T N -1.189 113.251 114.554 -0.190 0.000 4.278 73 T HA 0.155 4.504 4.350 -0.002 0.000 0.319 73 T C -1.453 173.093 174.700 -0.256 0.000 0.904 73 T CA -0.496 61.537 62.100 -0.111 0.000 0.952 73 T CB 0.568 69.424 68.868 -0.021 0.000 1.093 73 T HN 0.114 nan 8.240 nan 0.000 0.464 74 D N 0.310 120.281 120.400 -0.716 0.000 2.764 74 D HA 0.610 5.248 4.640 -0.002 0.000 0.227 74 D C -1.041 174.809 176.300 -0.750 0.000 1.347 74 D CA -0.276 53.442 54.000 -0.470 0.000 0.953 74 D CB 1.484 42.134 40.800 -0.251 0.000 1.476 74 D HN 0.015 nan 8.370 nan 0.000 0.585 75 F N 0.321 120.346 119.950 0.125 0.000 2.900 75 F HA 0.808 5.332 4.527 -0.004 0.000 0.375 75 F C 0.240 176.206 175.800 0.276 0.000 1.258 75 F CA -0.754 57.369 58.000 0.207 0.000 1.094 75 F CB 1.984 41.144 39.000 0.267 0.000 1.505 75 F HN 0.073 nan 8.300 nan 0.000 0.510 76 T N 0.823 115.750 114.554 0.621 0.000 3.610 76 T HA 0.418 4.767 4.350 -0.002 0.000 0.419 76 T C -2.433 172.262 174.700 -0.010 0.000 1.582 76 T CA -0.563 61.733 62.100 0.327 0.000 1.146 76 T CB 0.687 69.643 68.868 0.148 0.000 1.460 76 T HN 0.632 nan 8.240 nan 0.000 0.465 77 L N 3.767 124.663 121.223 -0.545 0.000 2.334 77 L HA 0.943 5.282 4.340 -0.002 0.000 0.275 77 L C -0.208 176.436 176.870 -0.376 0.000 1.036 77 L CA 0.322 54.661 54.840 -0.836 0.000 0.807 77 L CB 1.752 42.779 42.059 -1.719 0.000 1.231 77 L HN 0.916 nan 8.230 nan 0.000 0.438 78 T N 5.303 119.720 114.554 -0.230 0.000 2.909 78 T HA 0.697 5.046 4.350 -0.002 0.000 0.299 78 T C -0.888 173.763 174.700 -0.082 0.000 1.073 78 T CA -0.236 61.785 62.100 -0.132 0.000 0.999 78 T CB 1.330 70.139 68.868 -0.099 0.000 1.098 78 T HN 0.454 nan 8.240 nan 0.000 0.477 79 I N 2.941 123.436 120.570 -0.124 0.000 2.560 79 I HA 0.305 4.473 4.170 -0.002 0.000 0.283 79 I C 0.780 176.785 176.117 -0.187 0.000 1.115 79 I CA -0.760 60.410 61.300 -0.216 0.000 1.066 79 I CB 1.738 39.602 38.000 -0.226 0.000 1.221 79 I HN 0.549 nan 8.210 nan 0.000 0.450 80 N N 6.617 125.210 118.700 -0.179 0.000 2.187 80 N HA 0.120 4.859 4.740 -0.002 0.000 0.190 80 N C -1.672 173.753 175.510 -0.142 0.000 1.052 80 N CA 0.678 53.648 53.050 -0.133 0.000 0.863 80 N CB -0.387 38.037 38.487 -0.105 0.000 1.041 80 N HN 0.216 nan 8.380 nan 0.000 0.447 81 P HA 0.039 nan 4.420 nan 0.000 0.252 81 P C -0.782 176.420 177.300 -0.162 0.000 1.635 81 P CA 0.087 63.105 63.100 -0.138 0.000 1.206 81 P CB 0.029 31.650 31.700 -0.132 0.000 1.911 82 V N 3.946 123.780 119.914 -0.135 0.000 2.450 82 V HA -0.007 4.112 4.120 -0.002 0.000 0.281 82 V C 0.829 176.868 176.094 -0.092 0.000 1.019 82 V CA 0.722 62.950 62.300 -0.120 0.000 1.062 82 V CB -0.076 31.689 31.823 -0.096 0.000 0.979 82 V HN 0.426 nan 8.190 nan 0.000 0.477 83 E N 3.616 123.768 120.200 -0.080 0.000 2.355 83 E HA 0.579 4.928 4.350 -0.002 0.000 0.261 83 E C 0.345 176.923 176.600 -0.036 0.000 0.943 83 E CA -0.731 55.634 56.400 -0.058 0.000 0.806 83 E CB 1.515 31.181 29.700 -0.057 0.000 1.286 83 E HN 0.535 nan 8.360 nan 0.000 0.424 84 A N 0.776 123.574 122.820 -0.038 0.000 2.215 84 A HA -0.068 4.251 4.320 -0.002 0.000 0.208 84 A C 0.193 177.770 177.584 -0.011 0.000 1.296 84 A CA 1.083 53.099 52.037 -0.035 0.000 0.918 84 A CB -0.745 18.228 19.000 -0.044 0.000 0.806 84 A HN 0.501 nan 8.150 nan 0.000 0.490 85 D N -0.825 119.583 120.400 0.013 0.000 2.514 85 D HA 0.012 4.651 4.640 -0.002 0.000 0.249 85 D C -0.031 176.321 176.300 0.086 0.000 1.036 85 D CA 0.114 54.139 54.000 0.042 0.000 0.911 85 D CB 0.107 40.939 40.800 0.053 0.000 1.145 85 D HN 0.288 nan 8.370 nan 0.000 0.495 86 D N 1.667 122.137 120.400 0.116 0.000 2.977 86 D HA 0.025 4.663 4.640 -0.002 0.000 0.241 86 D C -0.325 176.103 176.300 0.213 0.000 1.206 86 D CA 0.194 54.328 54.000 0.223 0.000 0.902 86 D CB 0.449 41.407 40.800 0.263 0.000 1.131 86 D HN 0.041 nan 8.370 nan 0.000 0.447 87 V N 1.152 121.150 119.914 0.140 0.000 2.284 87 V HA 0.569 4.688 4.120 -0.002 0.000 0.260 87 V C 0.421 176.608 176.094 0.156 0.000 1.084 87 V CA -0.228 62.141 62.300 0.115 0.000 0.894 87 V CB 0.373 32.214 31.823 0.029 0.000 1.119 87 V HN 0.404 nan 8.190 nan 0.000 0.484 88 A N 3.353 126.342 122.820 0.282 0.000 2.564 88 A HA 0.834 5.152 4.320 -0.002 0.000 0.291 88 A C -0.132 177.667 177.584 0.358 0.000 1.102 88 A CA -0.235 51.953 52.037 0.253 0.000 0.660 88 A CB 1.615 20.697 19.000 0.137 0.000 1.283 88 A HN 0.648 nan 8.150 nan 0.000 0.430 89 T N -0.845 113.829 114.554 0.200 0.000 2.856 89 T HA 0.638 4.987 4.350 -0.002 0.000 0.292 89 T C -0.906 173.897 174.700 0.172 0.000 0.980 89 T CA 0.023 62.185 62.100 0.104 0.000 1.091 89 T CB 0.155 68.944 68.868 -0.131 0.000 0.936 89 T HN 0.418 nan 8.240 nan 0.000 0.503 90 Y N 1.985 122.199 120.300 -0.143 0.000 2.387 90 Y HA 0.545 5.092 4.550 -0.004 0.000 0.336 90 Y C -0.082 175.801 175.900 -0.029 0.000 1.067 90 Y CA -1.745 56.373 58.100 0.031 0.000 1.114 90 Y CB 1.111 39.665 38.460 0.157 0.000 1.208 90 Y HN 0.700 nan 8.280 nan 0.000 0.458 91 Y N 0.206 120.799 120.300 0.489 0.000 2.602 91 Y HA 0.601 5.149 4.550 -0.003 0.000 0.330 91 Y C -0.305 175.747 175.900 0.252 0.000 1.114 91 Y CA -0.807 57.528 58.100 0.391 0.000 1.182 91 Y CB 1.943 40.622 38.460 0.364 0.000 1.305 91 Y HN 0.616 nan 8.280 nan 0.000 0.502 92 c N 2.408 121.145 118.600 0.228 0.000 2.516 92 c HA 0.514 5.083 4.570 -0.002 0.000 0.338 92 c C -1.409 172.586 174.090 -0.157 0.000 1.132 92 c CA -0.207 55.913 56.329 -0.348 0.000 1.310 92 c CB 0.521 42.691 42.510 -0.567 0.000 1.898 92 c HN 0.880 nan 8.230 nan 0.000 0.452 93 Q N 4.043 123.659 119.800 -0.306 0.000 2.421 93 Q HA 0.449 4.788 4.340 -0.002 0.000 0.280 93 Q C -1.606 174.102 176.000 -0.487 0.000 1.085 93 Q CA -0.292 55.298 55.803 -0.356 0.000 0.807 93 Q CB 2.398 30.748 28.738 -0.645 0.000 1.405 93 Q HN 0.914 nan 8.270 nan 0.000 0.419 94 Q N 1.144 120.719 119.800 -0.374 0.000 2.257 94 Q HA 0.464 4.803 4.340 -0.002 0.000 0.262 94 Q C -0.977 174.680 176.000 -0.572 0.000 0.997 94 Q CA -0.212 55.344 55.803 -0.412 0.000 0.873 94 Q CB 1.801 30.438 28.738 -0.168 0.000 1.312 94 Q HN 0.763 nan 8.270 nan 0.000 0.450 95 T N 2.492 116.564 114.554 -0.803 0.000 3.403 95 T HA 0.091 4.439 4.350 -0.002 0.000 0.308 95 T C 0.593 174.474 174.700 -1.365 0.000 0.952 95 T CA -0.048 61.029 62.100 -1.705 0.000 0.970 95 T CB -0.164 67.976 68.868 -1.214 0.000 1.189 95 T HN 0.761 nan 8.240 nan 0.000 0.528 96 N N 0.416 118.790 118.700 -0.544 0.000 2.324 96 N HA 0.062 4.801 4.740 -0.002 0.000 0.192 96 N C 0.153 175.727 175.510 0.107 0.000 1.046 96 N CA 0.297 53.182 53.050 -0.274 0.000 0.898 96 N CB 0.384 38.728 38.487 -0.238 0.000 1.079 96 N HN -0.003 nan 8.380 nan 0.000 0.456 97 V N 2.382 122.383 119.914 0.144 0.000 2.432 97 V HA 0.054 4.172 4.120 -0.002 0.000 0.275 97 V C 0.379 176.673 176.094 0.334 0.000 1.043 97 V CA -0.262 62.150 62.300 0.187 0.000 0.925 97 V CB 1.305 33.175 31.823 0.080 0.000 0.985 97 V HN 0.356 nan 8.190 nan 0.000 0.466 98 D N 5.008 125.502 120.400 0.157 0.000 2.640 98 D HA -0.170 4.469 4.640 -0.002 0.000 0.193 98 D C -1.303 174.986 176.300 -0.017 0.000 1.063 98 D CA 1.620 55.538 54.000 -0.136 0.000 0.923 98 D CB -0.580 40.096 40.800 -0.206 0.000 0.883 98 D HN 0.454 nan 8.370 nan 0.000 0.463 99 P HA -0.010 nan 4.420 nan 0.000 0.252 99 P C -0.352 177.097 177.300 0.249 0.000 1.727 99 P CA -0.150 63.011 63.100 0.101 0.000 1.134 99 P CB -0.616 31.127 31.700 0.071 0.000 1.876 100 W N 3.088 124.386 121.300 -0.003 0.000 1.435 100 W HA 0.338 4.999 4.660 0.002 0.000 0.471 100 W C 0.714 177.255 176.519 0.037 0.000 0.590 100 W CA -0.832 56.500 57.345 -0.021 0.000 2.419 100 W CB -1.311 28.131 29.460 -0.031 0.000 1.251 100 W HN 0.169 nan 8.180 nan 0.000 0.338 101 A N 0.908 123.890 122.820 0.271 0.000 2.264 101 A HA 0.850 5.168 4.320 -0.002 0.000 0.304 101 A C -0.379 177.454 177.584 0.415 0.000 1.100 101 A CA -0.532 51.718 52.037 0.355 0.000 0.839 101 A CB 0.808 19.916 19.000 0.180 0.000 1.121 101 A HN 0.231 nan 8.150 nan 0.000 0.496 102 F N -0.160 119.751 119.950 -0.066 0.000 2.497 102 F HA 0.604 5.131 4.527 0.000 0.000 0.331 102 F C 1.346 177.146 175.800 -0.001 0.000 1.060 102 F CA -1.042 56.919 58.000 -0.065 0.000 0.989 102 F CB 0.968 39.888 39.000 -0.134 0.000 1.245 102 F HN 0.748 nan 8.300 nan 0.000 0.486 103 G N 0.205 109.160 108.800 0.258 0.000 2.522 103 G HA2 0.295 4.253 3.960 -0.002 0.000 0.223 103 G HA3 0.295 4.253 3.960 -0.002 0.000 0.223 103 G C 0.976 175.999 174.900 0.206 0.000 1.565 103 G CA 0.140 45.349 45.100 0.182 0.000 1.053 103 G HN 0.827 nan 8.290 nan 0.000 0.547 104 G N -1.964 106.949 108.800 0.187 0.000 2.641 104 G HA2 0.509 4.467 3.960 -0.002 0.000 0.207 104 G HA3 0.509 4.467 3.960 -0.002 0.000 0.207 104 G C 0.781 175.796 174.900 0.191 0.000 1.137 104 G CA 0.931 46.133 45.100 0.170 0.000 0.824 104 G HN 2.017 nan 8.290 nan 0.000 0.547 105 G N -1.978 106.890 108.800 0.114 0.000 2.423 105 G HA2 0.338 4.297 3.960 -0.002 0.000 0.684 105 G HA3 0.338 4.297 3.960 -0.002 0.000 0.684 105 G C -0.906 173.987 174.900 -0.012 0.000 1.309 105 G CA -0.204 44.842 45.100 -0.091 0.000 0.950 105 G HN 0.708 nan 8.290 nan 0.000 0.587 106 T N 1.212 115.751 114.554 -0.024 0.000 3.109 106 T HA 0.473 4.822 4.350 -0.002 0.000 0.311 106 T C -0.334 174.364 174.700 -0.003 0.000 1.011 106 T CA -0.785 61.321 62.100 0.009 0.000 1.026 106 T CB 1.365 70.251 68.868 0.030 0.000 1.047 106 T HN 0.600 nan 8.240 nan 0.000 0.448 107 K N 3.173 123.571 120.400 -0.003 0.000 2.183 107 K HA 0.275 4.594 4.320 -0.002 0.000 0.272 107 K C -0.090 176.510 176.600 0.001 0.000 1.113 107 K CA -0.835 55.464 56.287 0.019 0.000 0.949 107 K CB 0.617 33.133 32.500 0.026 0.000 1.365 107 K HN 0.309 nan 8.250 nan 0.000 0.420 108 L N 2.236 123.440 121.223 -0.031 0.000 2.453 108 L HA 0.058 4.397 4.340 -0.002 0.000 0.272 108 L C -0.281 176.595 176.870 0.010 0.000 1.182 108 L CA 0.602 55.398 54.840 -0.073 0.000 0.858 108 L CB 0.340 42.284 42.059 -0.192 0.000 1.120 108 L HN 0.496 nan 8.230 nan 0.000 0.474 109 E N 4.776 124.986 120.200 0.017 0.000 2.218 109 E HA 0.487 4.835 4.350 -0.002 0.000 0.263 109 E C -1.053 175.576 176.600 0.049 0.000 0.879 109 E CA -0.501 55.938 56.400 0.065 0.000 0.762 109 E CB 0.938 30.706 29.700 0.114 0.000 1.166 109 E HN 0.585 nan 8.360 nan 0.000 0.415 110 I N 0.615 121.206 120.570 0.035 0.000 2.359 110 I HA 0.538 4.707 4.170 -0.002 0.000 0.294 110 I C -0.339 175.750 176.117 -0.046 0.000 0.987 110 I CA -1.014 60.278 61.300 -0.013 0.000 1.225 110 I CB 1.477 39.452 38.000 -0.042 0.000 1.366 110 I HN 0.197 nan 8.210 nan 0.000 0.466 111 K N 5.390 125.734 120.400 -0.093 0.000 2.144 111 K HA 0.498 4.816 4.320 -0.002 0.000 0.270 111 K C -0.324 175.973 176.600 -0.505 0.000 1.005 111 K CA -0.666 55.457 56.287 -0.273 0.000 0.932 111 K CB 1.420 33.888 32.500 -0.054 0.000 1.021 111 K HN 0.577 nan 8.250 nan 0.000 0.462 112 R N 0.579 120.411 120.500 -1.113 0.000 2.950 112 R HA 0.545 4.884 4.340 -0.002 0.000 0.253 112 R C -0.966 175.093 176.300 -0.401 0.000 1.168 112 R CA -0.803 54.882 56.100 -0.692 0.000 1.014 112 R CB 1.690 31.598 30.300 -0.654 0.000 1.228 112 R HN 0.764 nan 8.270 nan 0.000 0.487 113 A N 1.057 123.788 122.820 -0.149 0.000 2.425 113 A HA 0.131 4.450 4.320 -0.002 0.000 0.242 113 A C -0.818 176.835 177.584 0.115 0.000 1.077 113 A CA -0.072 51.963 52.037 -0.004 0.000 0.781 113 A CB -0.024 18.980 19.000 0.008 0.000 1.020 113 A HN 0.611 nan 8.150 nan 0.000 0.494 114 D N 1.013 121.518 120.400 0.175 0.000 2.390 114 D HA 0.435 5.073 4.640 -0.002 0.000 0.249 114 D C 0.418 176.835 176.300 0.195 0.000 1.144 114 D CA 0.776 54.925 54.000 0.249 0.000 0.880 114 D CB 0.877 41.782 40.800 0.175 0.000 1.182 114 D HN 0.718 nan 8.370 nan 0.000 0.451 115 A N 2.011 124.978 122.820 0.245 0.000 2.522 115 A HA 0.442 4.761 4.320 -0.002 0.000 0.256 115 A C 0.301 177.979 177.584 0.156 0.000 1.086 115 A CA -0.325 51.847 52.037 0.226 0.000 0.763 115 A CB -0.033 19.167 19.000 0.334 0.000 1.024 115 A HN 0.601 nan 8.150 nan 0.000 0.502 116 A N 5.853 128.753 122.820 0.133 0.000 2.444 116 A HA 0.611 4.929 4.320 -0.002 0.000 0.332 116 A C -1.998 175.651 177.584 0.107 0.000 1.430 116 A CA -1.543 50.546 52.037 0.087 0.000 0.975 116 A CB -0.114 18.925 19.000 0.067 0.000 1.147 116 A HN 0.724 nan 8.150 nan 0.000 0.524 117 P HA 0.137 nan 4.420 nan 0.000 0.271 117 P C 0.027 177.367 177.300 0.066 0.000 1.226 117 P CA 0.361 63.514 63.100 0.088 0.000 0.765 117 P CB 0.630 32.288 31.700 -0.070 0.000 0.835 118 T N 1.637 116.259 114.554 0.114 0.000 2.828 118 T HA 0.353 4.702 4.350 -0.002 0.000 0.290 118 T C 0.281 175.027 174.700 0.076 0.000 1.019 118 T CA -0.393 61.763 62.100 0.093 0.000 1.031 118 T CB 0.638 69.582 68.868 0.126 0.000 1.001 118 T HN 0.280 nan 8.240 nan 0.000 0.531 119 V N 1.425 121.372 119.914 0.056 0.000 2.559 119 V HA 0.350 4.469 4.120 -0.002 0.000 0.289 119 V C -0.566 175.540 176.094 0.020 0.000 1.036 119 V CA -0.927 61.388 62.300 0.026 0.000 0.887 119 V CB 1.568 33.367 31.823 -0.040 0.000 1.022 119 V HN 0.951 nan 8.190 nan 0.000 0.442 120 S N 5.375 121.125 115.700 0.083 0.000 2.438 120 S HA 0.689 5.157 4.470 -0.002 0.000 0.316 120 S C -0.424 174.076 174.600 -0.168 0.000 1.084 120 S CA -0.324 57.885 58.200 0.016 0.000 1.107 120 S CB 1.594 65.052 63.200 0.429 0.000 0.981 120 S HN 0.676 nan 8.310 nan 0.000 0.466 121 I N 3.696 124.016 120.570 -0.417 0.000 2.330 121 I HA 0.574 4.743 4.170 -0.002 0.000 0.289 121 I C -1.719 174.000 176.117 -0.664 0.000 1.001 121 I CA -0.963 60.154 61.300 -0.304 0.000 1.193 121 I CB -0.102 37.853 38.000 -0.074 0.000 1.345 121 I HN 0.433 nan 8.210 nan 0.000 0.461 122 F N 9.155 129.009 119.950 -0.160 0.000 2.449 122 F HA 0.600 5.126 4.527 -0.002 0.000 0.342 122 F C -2.156 173.445 175.800 -0.332 0.000 1.127 122 F CA -1.967 55.872 58.000 -0.269 0.000 0.975 122 F CB 1.561 40.404 39.000 -0.262 0.000 1.146 122 F HN 0.359 nan 8.300 nan 0.000 0.444 123 P HA 0.257 nan 4.420 nan 0.000 0.277 123 P C -2.708 174.472 177.300 -0.201 0.000 1.240 123 P CA -1.747 61.050 63.100 -0.506 0.000 0.798 123 P CB 0.589 31.710 31.700 -0.964 0.000 0.979 124 P HA -0.042 nan 4.420 nan 0.000 0.266 124 P C 0.231 177.473 177.300 -0.096 0.000 1.186 124 P CA 0.599 63.585 63.100 -0.190 0.000 0.767 124 P CB 0.020 31.521 31.700 -0.331 0.000 0.820 125 S N 0.988 116.643 115.700 -0.076 0.000 2.584 125 S HA 0.195 4.664 4.470 -0.002 0.000 0.270 125 S C 0.530 175.121 174.600 -0.015 0.000 1.346 125 S CA -0.649 57.528 58.200 -0.037 0.000 1.018 125 S CB 0.184 63.364 63.200 -0.033 0.000 0.899 125 S HN 0.357 nan 8.310 nan 0.000 0.542 130 T N 0.400 114.956 114.554 0.004 0.000 3.163 130 T HA 0.139 4.488 4.350 -0.002 0.000 0.260 130 T C 0.267 174.971 174.700 0.006 0.000 1.156 130 T CA 0.982 63.088 62.100 0.011 0.000 1.072 130 T CB -0.160 68.712 68.868 0.008 0.000 0.937 130 T HN 0.297 nan 8.240 nan 0.000 0.528 131 S N -0.899 114.800 115.700 -0.002 0.000 2.543 131 S HA 0.593 5.062 4.470 -0.002 0.000 0.271 131 S C 0.488 175.081 174.600 -0.012 0.000 1.148 131 S CA -0.525 57.673 58.200 -0.004 0.000 0.914 131 S CB 1.985 65.182 63.200 -0.006 0.000 1.096 131 S HN 0.462 nan 8.310 nan 0.000 0.471 132 G N 2.152 110.948 108.800 -0.008 0.000 2.536 132 G HA2 0.087 4.046 3.960 -0.002 0.000 0.277 132 G HA3 0.087 4.046 3.960 -0.002 0.000 0.277 132 G C 0.333 175.223 174.900 -0.017 0.000 1.155 132 G CA 0.450 45.541 45.100 -0.015 0.000 0.960 132 G HN 1.545 nan 8.290 nan 0.000 0.544 133 G N -0.923 107.850 108.800 -0.045 0.000 3.354 133 G HA2 0.769 4.728 3.960 -0.002 0.000 0.174 133 G HA3 0.769 4.728 3.960 -0.002 0.000 0.174 133 G C -0.052 174.749 174.900 -0.165 0.000 1.140 133 G CA 0.965 46.028 45.100 -0.061 0.000 0.897 133 G HN 2.149 nan 8.290 nan 0.000 0.685 134 A N 0.111 122.793 122.820 -0.229 0.000 2.301 134 A HA 0.632 4.951 4.320 -0.002 0.000 0.298 134 A C -0.048 177.326 177.584 -0.351 0.000 1.185 134 A CA -0.110 51.655 52.037 -0.453 0.000 0.830 134 A CB 0.641 19.333 19.000 -0.514 0.000 1.112 134 A HN 1.046 nan 8.150 nan 0.000 0.508 135 S N 1.825 117.299 115.700 -0.377 0.000 2.505 135 S HA 0.432 4.901 4.470 -0.002 0.000 0.280 135 S C -0.588 173.838 174.600 -0.290 0.000 1.197 135 S CA -0.533 57.509 58.200 -0.264 0.000 1.138 135 S CB 0.777 63.864 63.200 -0.189 0.000 1.010 135 S HN 0.490 nan 8.310 nan 0.000 0.480 136 V N 4.006 123.718 119.914 -0.338 0.000 2.239 136 V HA 0.283 4.401 4.120 -0.002 0.000 0.267 136 V C -0.148 175.761 176.094 -0.309 0.000 1.056 136 V CA -0.518 61.563 62.300 -0.364 0.000 0.830 136 V CB 0.691 32.133 31.823 -0.635 0.000 1.090 136 V HN 0.713 nan 8.190 nan 0.000 0.459 137 V N 3.005 122.868 119.914 -0.084 0.000 2.539 137 V HA 0.417 4.535 4.120 -0.002 0.000 0.292 137 V C 0.338 176.493 176.094 0.100 0.000 1.045 137 V CA -0.471 61.806 62.300 -0.039 0.000 0.945 137 V CB 1.693 33.404 31.823 -0.186 0.000 0.993 137 V HN 0.886 nan 8.190 nan 0.000 0.464 138 c N 6.157 124.825 118.600 0.113 0.000 3.327 138 c HA 0.473 5.042 4.570 -0.002 0.000 0.192 138 c C -0.068 174.063 174.090 0.068 0.000 1.603 138 c CA -1.033 55.361 56.329 0.108 0.000 1.222 138 c CB -1.706 40.985 42.510 0.302 0.000 1.981 138 c HN 0.690 nan 8.230 nan 0.000 0.563 139 F N 2.072 122.189 119.950 0.278 0.000 2.571 139 F HA 0.491 5.017 4.527 -0.002 0.000 0.384 139 F C 0.015 175.922 175.800 0.179 0.000 1.058 139 F CA -0.670 57.451 58.000 0.201 0.000 1.200 139 F CB 0.061 39.160 39.000 0.165 0.000 1.077 139 F HN 0.082 nan 8.300 nan 0.000 0.558 140 L N 4.319 125.728 121.223 0.311 0.000 2.261 140 L HA 0.308 4.646 4.340 -0.002 0.000 0.289 140 L C -0.233 176.832 176.870 0.326 0.000 1.059 140 L CA -0.396 54.569 54.840 0.208 0.000 0.816 140 L CB -0.057 42.013 42.059 0.017 0.000 1.191 140 L HN 0.576 nan 8.230 nan 0.000 0.431 141 N N 3.124 122.005 118.700 0.301 0.000 2.498 141 N HA 0.319 5.058 4.740 -0.002 0.000 0.287 141 N C -0.564 175.123 175.510 0.295 0.000 1.097 141 N CA -0.769 52.451 53.050 0.284 0.000 0.973 141 N CB 0.448 39.062 38.487 0.211 0.000 1.153 141 N HN 0.526 nan 8.380 nan 0.000 0.472 142 N N 0.946 119.792 118.700 0.243 0.000 2.610 142 N HA -0.184 4.554 4.740 -0.002 0.000 0.271 142 N C -1.714 173.958 175.510 0.269 0.000 1.146 142 N CA 0.805 53.963 53.050 0.180 0.000 0.711 142 N CB -1.209 37.356 38.487 0.131 0.000 0.883 142 N HN 0.450 nan 8.380 nan 0.000 0.548 143 F N -2.096 117.940 119.950 0.143 0.000 2.593 143 F HA 0.707 5.234 4.527 -0.001 0.000 0.320 143 F C 0.806 176.754 175.800 0.248 0.000 1.060 143 F CA -1.339 56.741 58.000 0.133 0.000 0.940 143 F CB 0.703 39.726 39.000 0.039 0.000 1.268 143 F HN -0.024 nan 8.300 nan 0.000 0.475 144 Y N 1.687 122.087 120.300 0.167 0.000 2.197 144 Y HA 0.436 4.985 4.550 -0.001 0.000 0.281 144 Y C -1.939 173.986 175.900 0.042 0.000 1.099 144 Y CA -0.338 57.845 58.100 0.139 0.000 1.092 144 Y CB -1.296 37.239 38.460 0.125 0.000 1.028 144 Y HN 0.361 nan 8.280 nan 0.000 0.489 145 P HA -0.099 nan 4.420 nan 0.000 0.257 145 P C 0.506 177.460 177.300 -0.577 0.000 1.162 145 P CA 0.922 63.620 63.100 -0.670 0.000 0.762 145 P CB 0.211 31.735 31.700 -0.293 0.000 0.753 146 K N 2.965 122.840 120.400 -0.874 0.000 2.189 146 K HA -0.205 4.114 4.320 -0.002 0.000 0.207 146 K C 0.098 176.363 176.600 -0.557 0.000 1.046 146 K CA 1.625 57.212 56.287 -1.167 0.000 0.928 146 K CB 0.081 32.264 32.500 -0.528 0.000 0.720 146 K HN 0.472 nan 8.250 nan 0.000 0.458 147 D N -0.570 119.681 120.400 -0.250 0.000 2.619 147 D HA 0.434 5.073 4.640 -0.002 0.000 0.241 147 D C -0.698 175.533 176.300 -0.115 0.000 1.087 147 D CA -0.452 53.462 54.000 -0.143 0.000 0.851 147 D CB 1.872 42.606 40.800 -0.110 0.000 1.474 147 D HN 0.057 nan 8.370 nan 0.000 0.478 148 I N 1.431 121.893 120.570 -0.180 0.000 2.827 148 I HA 0.262 4.431 4.170 -0.002 0.000 0.298 148 I C -0.608 175.389 176.117 -0.200 0.000 1.235 148 I CA -0.786 60.364 61.300 -0.249 0.000 1.021 148 I CB 2.690 40.394 38.000 -0.494 0.000 1.259 148 I HN 0.095 nan 8.210 nan 0.000 0.427 149 N N 2.336 120.945 118.700 -0.151 0.000 2.328 149 N HA 0.761 5.499 4.740 -0.002 0.000 0.299 149 N C -1.423 174.019 175.510 -0.113 0.000 1.179 149 N CA -0.318 52.668 53.050 -0.106 0.000 0.793 149 N CB 2.734 41.189 38.487 -0.054 0.000 1.366 149 N HN 0.272 nan 8.380 nan 0.000 0.493 150 V N 0.914 120.781 119.914 -0.078 0.000 3.126 150 V HA 0.571 4.690 4.120 -0.002 0.000 0.314 150 V C -0.267 175.799 176.094 -0.047 0.000 1.138 150 V CA -0.752 61.489 62.300 -0.100 0.000 1.034 150 V CB 2.271 34.014 31.823 -0.132 0.000 1.075 150 V HN 0.557 nan 8.190 nan 0.000 0.442 151 K N 0.143 120.482 120.400 -0.102 0.000 2.350 151 K HA 0.529 4.848 4.320 -0.002 0.000 0.241 151 K C -1.877 174.667 176.600 -0.093 0.000 0.994 151 K CA -0.400 55.870 56.287 -0.029 0.000 0.839 151 K CB 2.394 34.867 32.500 -0.044 0.000 1.244 151 K HN 0.661 nan 8.250 nan 0.000 0.443 152 W N 2.189 123.488 121.300 -0.002 0.000 2.319 152 W HA 0.297 4.956 4.660 -0.002 0.000 0.288 152 W C -0.610 175.908 176.519 -0.002 0.000 0.959 152 W CA -0.482 56.873 57.345 0.016 0.000 1.784 152 W CB 1.040 30.522 29.460 0.038 0.000 1.848 152 W HN 0.178 nan 8.180 nan 0.000 0.408 153 K N 3.034 123.488 120.400 0.090 0.000 2.366 153 K HA -0.026 4.293 4.320 -0.002 0.000 0.279 153 K C 1.324 177.939 176.600 0.025 0.000 1.098 153 K CA 0.050 56.351 56.287 0.022 0.000 1.087 153 K CB 0.593 33.062 32.500 -0.051 0.000 0.901 153 K HN 0.590 nan 8.250 nan 0.000 0.463 154 I N 1.677 122.230 120.570 -0.029 0.000 2.226 154 I HA -0.227 3.942 4.170 -0.002 0.000 0.245 154 I C 0.768 176.567 176.117 -0.530 0.000 1.100 154 I CA 1.564 62.732 61.300 -0.220 0.000 1.374 154 I CB 0.332 38.163 38.000 -0.280 0.000 1.057 154 I HN 0.676 nan 8.210 nan 0.000 0.413 160 Q N 0.325 120.148 119.800 0.039 0.000 2.620 160 Q HA 0.062 4.401 4.340 -0.002 0.000 0.232 160 Q C -0.225 175.788 176.000 0.022 0.000 0.836 160 Q CA 0.139 55.964 55.803 0.036 0.000 0.938 160 Q CB 0.325 29.082 28.738 0.032 0.000 1.242 160 Q HN 0.613 nan 8.270 nan 0.000 0.624 161 N N 0.699 119.409 118.700 0.016 0.000 3.193 161 N HA 0.090 4.829 4.740 -0.002 0.000 0.312 161 N C 0.158 175.665 175.510 -0.004 0.000 1.261 161 N CA 1.088 54.144 53.050 0.009 0.000 1.208 161 N CB 0.424 38.918 38.487 0.012 0.000 1.471 161 N HN 0.426 nan 8.380 nan 0.000 0.548 162 G N -1.113 107.677 108.800 -0.016 0.000 4.718 162 G HA2 0.046 4.005 3.960 -0.002 0.000 0.221 162 G HA3 0.046 4.005 3.960 -0.002 0.000 0.221 162 G C -1.026 173.825 174.900 -0.082 0.000 0.720 162 G CA -0.319 44.752 45.100 -0.049 0.000 1.094 162 G HN 0.247 nan 8.290 nan 0.000 0.760 163 V N 2.027 121.917 119.914 -0.041 0.000 2.555 163 V HA 0.795 4.913 4.120 -0.002 0.000 0.302 163 V C -0.137 175.963 176.094 0.010 0.000 1.038 163 V CA -0.678 61.600 62.300 -0.036 0.000 0.887 163 V CB 1.705 33.544 31.823 0.025 0.000 0.991 163 V HN 0.356 nan 8.190 nan 0.000 0.434 164 L N 3.885 125.118 121.223 0.017 0.000 2.401 164 L HA 0.762 5.101 4.340 -0.002 0.000 0.266 164 L C -1.172 175.754 176.870 0.094 0.000 0.991 164 L CA -0.856 54.017 54.840 0.055 0.000 0.818 164 L CB 2.185 44.268 42.059 0.039 0.000 1.321 164 L HN 0.587 nan 8.230 nan 0.000 0.413 165 N N 0.680 119.455 118.700 0.124 0.000 2.371 165 N HA 0.553 5.292 4.740 -0.002 0.000 0.291 165 N C -1.088 174.533 175.510 0.184 0.000 1.053 165 N CA -0.582 52.554 53.050 0.143 0.000 0.870 165 N CB 2.200 40.761 38.487 0.124 0.000 1.503 165 N HN 0.606 nan 8.380 nan 0.000 0.485 166 S N 0.457 116.268 115.700 0.186 0.000 2.718 166 S HA 0.627 5.096 4.470 -0.002 0.000 0.300 166 S C -1.273 173.467 174.600 0.234 0.000 1.117 166 S CA -0.606 57.748 58.200 0.258 0.000 1.002 166 S CB 0.569 63.897 63.200 0.214 0.000 1.092 166 S HN 0.469 nan 8.310 nan 0.000 0.542 167 W N 0.913 122.284 121.300 0.119 0.000 2.516 167 W HA 0.519 5.177 4.660 -0.003 0.000 0.343 167 W C -0.304 176.287 176.519 0.120 0.000 1.094 167 W CA -0.321 57.104 57.345 0.134 0.000 1.250 167 W CB 1.495 31.025 29.460 0.118 0.000 1.308 167 W HN 0.595 nan 8.180 nan 0.000 0.588 168 T N 0.410 115.150 114.554 0.310 0.000 2.890 168 T HA 0.274 4.623 4.350 -0.002 0.000 0.295 168 T C -0.416 174.409 174.700 0.208 0.000 0.993 168 T CA -1.051 61.169 62.100 0.200 0.000 0.979 168 T CB 1.176 70.109 68.868 0.108 0.000 0.967 168 T HN 0.211 nan 8.240 nan 0.000 0.441 169 D N 1.873 122.358 120.400 0.143 0.000 2.243 169 D HA -0.051 4.587 4.640 -0.002 0.000 0.237 169 D C 1.164 177.333 176.300 -0.217 0.000 1.364 169 D CA -0.344 53.678 54.000 0.038 0.000 0.927 169 D CB 0.576 41.398 40.800 0.037 0.000 1.216 169 D HN 0.600 nan 8.370 nan 0.000 0.517 170 Q N -0.577 119.031 119.800 -0.321 0.000 2.482 170 Q HA -0.047 4.292 4.340 -0.002 0.000 0.209 170 Q C -0.362 175.483 176.000 -0.257 0.000 0.961 170 Q CA 0.541 56.055 55.803 -0.483 0.000 0.945 170 Q CB 0.311 28.814 28.738 -0.392 0.000 1.012 170 Q HN 0.347 nan 8.270 nan 0.000 0.515 171 D N -0.887 119.426 120.400 -0.144 0.000 2.857 171 D HA 0.111 4.749 4.640 -0.002 0.000 0.227 171 D C -1.070 175.198 176.300 -0.053 0.000 1.192 171 D CA -0.214 53.737 54.000 -0.083 0.000 0.857 171 D CB 2.061 42.830 40.800 -0.051 0.000 1.645 171 D HN -0.071 nan 8.370 nan 0.000 0.482 177 Y N 0.906 120.986 120.300 -0.367 0.000 2.618 177 Y HA 0.830 5.379 4.550 -0.001 0.000 0.326 177 Y C 1.179 176.652 175.900 -0.712 0.000 1.168 177 Y CA -0.814 56.958 58.100 -0.546 0.000 1.269 177 Y CB 2.067 40.061 38.460 -0.776 0.000 1.388 177 Y HN 0.824 nan 8.280 nan 0.000 0.528 178 S N 0.101 115.667 115.700 -0.223 0.000 2.776 178 S HA 0.632 5.101 4.470 -0.002 0.000 0.292 178 S C -1.272 173.551 174.600 0.371 0.000 1.187 178 S CA -0.930 57.390 58.200 0.201 0.000 0.834 178 S CB 2.368 65.666 63.200 0.164 0.000 1.199 178 S HN 0.628 nan 8.310 nan 0.000 0.514 179 M N 0.732 120.583 119.600 0.418 0.000 2.843 179 M HA 0.671 5.150 4.480 -0.002 0.000 0.273 179 M C -1.866 174.589 176.300 0.260 0.000 1.286 179 M CA -0.374 55.075 55.300 0.248 0.000 0.807 179 M CB 2.258 34.957 32.600 0.166 0.000 1.684 179 M HN 0.593 nan 8.290 nan 0.000 0.458 180 S N 1.209 117.040 115.700 0.218 0.000 2.536 180 S HA 0.418 4.887 4.470 -0.002 0.000 0.246 180 S C -1.599 173.140 174.600 0.230 0.000 1.077 180 S CA -0.455 57.921 58.200 0.293 0.000 1.091 180 S CB 1.173 64.562 63.200 0.316 0.000 1.148 180 S HN 0.711 nan 8.310 nan 0.000 0.447 181 S N 2.868 118.721 115.700 0.254 0.000 2.593 181 S HA 0.907 5.376 4.470 -0.002 0.000 0.297 181 S C -0.200 174.527 174.600 0.211 0.000 1.112 181 S CA 0.080 58.443 58.200 0.272 0.000 1.043 181 S CB 1.501 64.965 63.200 0.440 0.000 1.054 181 S HN 1.031 nan 8.310 nan 0.000 0.516 182 T N 1.464 116.029 114.554 0.019 0.000 2.868 182 T HA 0.663 5.011 4.350 -0.002 0.000 0.306 182 T C -1.677 172.776 174.700 -0.412 0.000 1.224 182 T CA -0.791 61.189 62.100 -0.200 0.000 1.012 182 T CB 1.379 70.189 68.868 -0.096 0.000 1.221 182 T HN 0.613 nan 8.240 nan 0.000 0.499 183 L N 2.439 123.320 121.223 -0.570 0.000 2.415 183 L HA 0.608 4.946 4.340 -0.002 0.000 0.268 183 L C -0.390 176.285 176.870 -0.325 0.000 0.984 183 L CA -0.134 54.403 54.840 -0.504 0.000 0.853 183 L CB 1.721 43.317 42.059 -0.771 0.000 1.215 183 L HN 0.952 nan 8.230 nan 0.000 0.419 184 T N 5.866 120.300 114.554 -0.201 0.000 2.891 184 T HA 0.561 4.909 4.350 -0.002 0.000 0.315 184 T C 0.297 174.938 174.700 -0.099 0.000 1.054 184 T CA -0.396 61.614 62.100 -0.150 0.000 0.958 184 T CB -0.180 68.625 68.868 -0.105 0.000 1.008 184 T HN 0.460 nan 8.240 nan 0.000 0.521 185 L N 1.325 122.492 121.223 -0.093 0.000 2.492 185 L HA 0.698 5.036 4.340 -0.002 0.000 0.263 185 L C 0.911 177.778 176.870 -0.005 0.000 1.062 185 L CA -1.386 53.444 54.840 -0.016 0.000 0.817 185 L CB 0.067 42.161 42.059 0.058 0.000 1.441 185 L HN 0.359 nan 8.230 nan 0.000 0.493 186 T N -2.353 112.228 114.554 0.045 0.000 2.862 186 T HA 0.156 4.505 4.350 -0.002 0.000 0.276 186 T C 0.556 175.313 174.700 0.096 0.000 0.974 186 T CA -0.805 61.325 62.100 0.049 0.000 0.966 186 T CB 1.282 70.183 68.868 0.055 0.000 1.072 186 T HN 0.613 nan 8.240 nan 0.000 0.538 187 K N 0.499 120.954 120.400 0.091 0.000 2.487 187 K HA -0.040 4.279 4.320 -0.002 0.000 0.192 187 K C 0.387 177.087 176.600 0.166 0.000 1.027 187 K CA 0.700 57.077 56.287 0.151 0.000 1.054 187 K CB -0.116 32.447 32.500 0.104 0.000 0.824 187 K HN 0.721 nan 8.250 nan 0.000 0.510 188 D N -1.031 119.447 120.400 0.130 0.000 2.469 188 D HA -0.057 4.582 4.640 -0.002 0.000 0.213 188 D C 1.214 177.585 176.300 0.118 0.000 1.135 188 D CA -0.002 54.060 54.000 0.103 0.000 0.834 188 D CB 0.564 41.403 40.800 0.066 0.000 1.009 188 D HN 0.147 nan 8.370 nan 0.000 0.507 189 E N -0.965 119.337 120.200 0.171 0.000 2.413 189 E HA 0.017 4.366 4.350 -0.002 0.000 0.203 189 E C 1.216 178.009 176.600 0.322 0.000 0.957 189 E CA 0.162 56.688 56.400 0.210 0.000 0.950 189 E CB -0.405 29.397 29.700 0.169 0.000 0.957 189 E HN 0.223 nan 8.360 nan 0.000 0.497 190 Y N 2.214 122.618 120.300 0.173 0.000 2.184 190 Y HA -0.017 4.531 4.550 -0.002 0.000 0.290 190 Y C 1.738 177.789 175.900 0.253 0.000 1.129 190 Y CA 2.331 60.565 58.100 0.223 0.000 1.144 190 Y CB -0.153 38.375 38.460 0.113 0.000 0.995 190 Y HN 0.203 nan 8.280 nan 0.000 0.513 191 E N -0.507 119.692 120.200 -0.002 0.000 2.107 191 E HA -0.158 4.190 4.350 -0.002 0.000 0.191 191 E C 1.496 178.053 176.600 -0.071 0.000 0.982 191 E CA 0.744 57.075 56.400 -0.115 0.000 0.809 191 E CB -0.411 29.285 29.700 -0.007 0.000 0.756 191 E HN 0.116 nan 8.360 nan 0.000 0.459 192 R N 0.884 121.375 120.500 -0.015 0.000 2.400 192 R HA 0.134 4.473 4.340 -0.002 0.000 0.207 192 R C -0.054 176.028 176.300 -0.363 0.000 1.192 192 R CA 0.496 56.519 56.100 -0.128 0.000 1.181 192 R CB -0.798 29.449 30.300 -0.089 0.000 0.947 192 R HN 0.416 nan 8.270 nan 0.000 0.479 193 H N -2.842 116.162 119.070 -0.110 0.000 3.161 193 H HA 0.204 4.759 4.556 -0.002 0.000 0.285 193 H C 0.337 175.547 175.328 -0.197 0.000 1.588 193 H CA -0.313 55.637 56.048 -0.163 0.000 1.218 193 H CB 1.396 31.034 29.762 -0.207 0.000 1.841 193 H HN 0.061 nan 8.280 nan 0.000 0.623 194 N N -0.808 117.831 118.700 -0.102 0.000 2.209 194 N HA -0.027 4.712 4.740 -0.002 0.000 0.249 194 N C -0.668 174.720 175.510 -0.203 0.000 1.146 194 N CA 0.393 53.367 53.050 -0.127 0.000 0.800 194 N CB 1.064 39.495 38.487 -0.094 0.000 1.521 194 N HN 0.298 nan 8.380 nan 0.000 0.498 195 S N -0.672 114.802 115.700 -0.376 0.000 2.547 195 S HA 0.595 5.064 4.470 -0.002 0.000 0.281 195 S C -1.855 172.370 174.600 -0.625 0.000 1.118 195 S CA -0.673 57.290 58.200 -0.395 0.000 0.947 195 S CB 0.631 63.701 63.200 -0.217 0.000 1.053 195 S HN 0.204 nan 8.310 nan 0.000 0.482 196 Y N 1.430 121.518 120.300 -0.352 0.000 2.468 196 Y HA 0.690 5.239 4.550 -0.002 0.000 0.342 196 Y C 0.679 176.512 175.900 -0.113 0.000 1.021 196 Y CA -0.662 57.356 58.100 -0.135 0.000 1.079 196 Y CB 2.449 40.905 38.460 -0.006 0.000 1.226 196 Y HN 0.670 nan 8.280 nan 0.000 0.460 197 T N 0.860 115.447 114.554 0.055 0.000 2.909 197 T HA 0.328 4.677 4.350 -0.002 0.000 0.299 197 T C -1.508 172.869 174.700 -0.538 0.000 1.073 197 T CA -0.589 61.411 62.100 -0.166 0.000 0.999 197 T CB 1.469 70.251 68.868 -0.142 0.000 1.098 197 T HN 0.729 nan 8.240 nan 0.000 0.477 198 c N 2.807 121.045 118.600 -0.603 0.000 2.264 198 c HA 0.496 5.065 4.570 -0.002 0.000 0.322 198 c C 0.280 174.089 174.090 -0.469 0.000 1.210 198 c CA -0.501 55.308 56.329 -0.867 0.000 1.539 198 c CB -0.903 41.164 42.510 -0.738 0.000 2.167 198 c HN 0.966 nan 8.230 nan 0.000 0.463 199 E N 3.343 123.291 120.200 -0.419 0.000 2.167 199 E HA 0.623 4.972 4.350 -0.002 0.000 0.284 199 E C -0.202 176.266 176.600 -0.219 0.000 1.016 199 E CA -0.093 56.156 56.400 -0.253 0.000 0.817 199 E CB 1.121 30.708 29.700 -0.188 0.000 1.080 199 E HN 0.865 nan 8.360 nan 0.000 0.397 200 A N 3.134 125.843 122.820 -0.186 0.000 2.387 200 A HA 0.677 4.996 4.320 -0.002 0.000 0.298 200 A C -0.085 177.411 177.584 -0.146 0.000 1.165 200 A CA -0.701 51.227 52.037 -0.181 0.000 0.814 200 A CB 1.296 20.175 19.000 -0.201 0.000 1.357 200 A HN 0.633 nan 8.150 nan 0.000 0.443 204 P HA 0.167 nan 4.420 nan 0.000 0.259 204 P C -1.062 176.195 177.300 -0.072 0.000 1.163 204 P CA 0.466 63.523 63.100 -0.071 0.000 0.760 204 P CB 0.008 31.668 31.700 -0.067 0.000 0.762 205 I N 3.560 124.078 120.570 -0.088 0.000 2.562 205 I HA 0.612 4.781 4.170 -0.002 0.000 0.301 205 I C -0.863 175.190 176.117 -0.105 0.000 1.003 205 I CA -1.066 60.183 61.300 -0.085 0.000 1.127 205 I CB 1.801 39.749 38.000 -0.086 0.000 1.304 205 I HN 0.170 nan 8.210 nan 0.000 0.446 206 V N 4.150 124.007 119.914 -0.095 0.000 2.808 206 V HA 0.644 4.763 4.120 -0.002 0.000 0.308 206 V C -1.369 174.666 176.094 -0.099 0.000 1.099 206 V CA -0.627 61.605 62.300 -0.113 0.000 0.920 206 V CB 1.879 33.642 31.823 -0.100 0.000 1.014 206 V HN 0.790 nan 8.190 nan 0.000 0.425 207 K N 3.592 123.917 120.400 -0.125 0.000 2.521 207 K HA 0.652 4.971 4.320 -0.002 0.000 0.248 207 K C -0.003 176.568 176.600 -0.048 0.000 0.978 207 K CA 0.094 56.329 56.287 -0.086 0.000 0.947 207 K CB 1.471 33.910 32.500 -0.101 0.000 1.165 207 K HN 1.127 nan 8.250 nan 0.000 0.445 208 S N 1.915 117.613 115.700 -0.003 0.000 2.693 208 S HA 0.819 5.288 4.470 -0.002 0.000 0.276 208 S C -0.467 174.245 174.600 0.187 0.000 1.192 208 S CA -0.744 57.479 58.200 0.039 0.000 0.994 208 S CB 0.791 63.989 63.200 -0.003 0.000 1.012 208 S HN 0.483 nan 8.310 nan 0.000 0.550 209 F N -0.951 119.034 119.950 0.059 0.000 2.655 209 F HA 0.447 4.973 4.527 -0.002 0.000 0.324 209 F C -2.270 173.615 175.800 0.142 0.000 1.081 209 F CA -1.078 56.968 58.000 0.077 0.000 1.088 209 F CB 0.334 39.371 39.000 0.062 0.000 1.327 209 F HN 0.531 nan 8.300 nan 0.000 0.522 210 N N 5.556 124.378 118.700 0.203 0.000 2.437 210 N HA 0.301 5.039 4.740 -0.002 0.000 0.259 210 N C 0.729 176.406 175.510 0.279 0.000 0.983 210 N CA -0.582 52.522 53.050 0.089 0.000 0.937 210 N CB 1.922 40.446 38.487 0.062 0.000 1.122 210 N HN 0.814 nan 8.380 nan 0.000 0.499 211 R N 2.067 122.720 120.500 0.255 0.000 2.265 211 R HA -0.312 4.026 4.340 -0.002 0.000 0.268 211 R C 0.764 177.217 176.300 0.256 0.000 1.178 211 R CA 1.927 58.251 56.100 0.373 0.000 1.005 211 R CB -0.489 29.903 30.300 0.153 0.000 0.891 211 R HN 0.613 nan 8.270 nan 0.000 0.472 212 N N 0.387 119.185 118.700 0.163 0.000 2.093 212 N HA -0.072 4.667 4.740 -0.002 0.000 0.186 212 N C -0.061 175.520 175.510 0.120 0.000 1.080 212 N CA 0.464 53.581 53.050 0.113 0.000 0.891 212 N CB -0.140 38.389 38.487 0.070 0.000 1.050 212 N HN 0.093 nan 8.380 nan 0.000 0.444 213 E N 0.000 120.262 120.200 0.103 0.000 2.725 213 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 213 E CA 0.000 56.452 56.400 0.086 0.000 0.976 213 E CB 0.000 29.765 29.700 0.108 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440