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 1b85_1_B DATA FIRST_RESID 0 DATA SEQUENCE RATcSNGKTV GDASccAWFD VLDDIQQNLF HGGQcGAEAH ESIRLVFHDS DATA SEQUENCE IAISPAMEAQ GKFGGGGADG SIMIFDDIET AFHPNIGLDE IVKLQKPFVQ DATA SEQUENCE KHGVTPGDFI AFAGAVALSN cPGAPQMNFF TGRAPATQPA PDGLVPEPFH DATA SEQUENCE TVDQIINRVN DAGEFDELEL VFMLSAHSVA AVNDVDPTVQ GLPFDSTPGI DATA SEQUENCE FDSQFFVETQ LRGTAFPGSG GNQGEVESPL PGEIRIQSDH TIARDSRTAc DATA SEQUENCE EWQSFVNNQS KLVDDFQFIF LALTQLGQDP NAMTDcSDVI PQSKPIPGNL DATA SEQUENCE PFSFFPAGKT IKDVEQAcAE TPFPTLTTLP GPETSVQRIP PPPGA 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 0 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.315 176.300 0.024 0.000 0.893 0 R CA 0.000 56.110 56.100 0.017 0.000 0.921 0 R CB 0.000 30.309 30.300 0.016 0.000 0.687 1 A N 1.558 124.399 122.820 0.035 0.000 2.556 1 A HA 0.771 5.088 4.320 -0.004 0.000 0.294 1 A C -1.235 176.378 177.584 0.049 0.000 1.091 1 A CA -0.682 51.379 52.037 0.040 0.000 0.704 1 A CB 2.098 21.127 19.000 0.047 0.000 1.300 1 A HN 0.498 nan 8.150 nan 0.000 0.406 2 T N 1.223 115.801 114.554 0.040 0.000 2.771 2 T HA 0.462 4.809 4.350 -0.004 0.000 0.281 2 T C 0.079 174.802 174.700 0.037 0.000 0.982 2 T CA -0.170 61.950 62.100 0.034 0.000 0.978 2 T CB 0.258 69.135 68.868 0.015 0.000 0.930 2 T HN 0.738 nan 8.240 nan 0.000 0.447 3 c N 1.879 120.503 118.600 0.041 0.000 2.563 3 c HA 0.215 4.782 4.570 -0.004 0.000 0.358 3 c C 2.503 176.580 174.090 -0.023 0.000 1.336 3 c CA -0.457 55.894 56.329 0.037 0.000 2.454 3 c CB 0.502 43.052 42.510 0.066 0.000 2.448 3 c HN 1.013 nan 8.230 nan 0.000 0.670 4 S N 2.072 117.762 115.700 -0.017 0.000 2.402 4 S HA -0.169 4.298 4.470 -0.004 0.000 0.233 4 S C 1.665 176.221 174.600 -0.073 0.000 1.030 4 S CA 2.012 60.193 58.200 -0.031 0.000 1.003 4 S CB -0.475 62.717 63.200 -0.013 0.000 0.813 4 S HN 0.904 nan 8.310 nan 0.000 0.477 5 N N 0.660 119.271 118.700 -0.148 0.000 2.449 5 N HA 0.134 4.871 4.740 -0.004 0.000 0.191 5 N C 0.980 176.387 175.510 -0.172 0.000 1.161 5 N CA 0.949 53.884 53.050 -0.192 0.000 0.863 5 N CB -0.529 37.753 38.487 -0.343 0.000 0.980 5 N HN 0.378 nan 8.380 nan 0.000 0.458 6 G N -0.467 108.258 108.800 -0.125 0.000 2.179 6 G HA2 -0.321 3.636 3.960 -0.004 0.000 0.260 6 G HA3 -0.321 3.636 3.960 -0.004 0.000 0.260 6 G C -0.209 174.644 174.900 -0.079 0.000 0.977 6 G CA 0.289 45.340 45.100 -0.082 0.000 0.641 6 G HN 0.504 nan 8.290 nan 0.000 0.533 7 K N 1.626 121.944 120.400 -0.137 0.000 2.174 7 K HA 0.520 4.838 4.320 -0.004 0.000 0.275 7 K C 0.818 177.439 176.600 0.035 0.000 1.015 7 K CA 0.316 56.567 56.287 -0.059 0.000 0.933 7 K CB 0.902 33.326 32.500 -0.127 0.000 1.025 7 K HN 0.320 nan 8.250 nan 0.000 0.463 8 T N -1.044 113.548 114.554 0.064 0.000 2.882 8 T HA 0.531 4.878 4.350 -0.004 0.000 0.287 8 T C 0.110 174.878 174.700 0.113 0.000 0.992 8 T CA -0.881 61.264 62.100 0.075 0.000 1.076 8 T CB 0.877 69.773 68.868 0.046 0.000 0.961 8 T HN 0.340 nan 8.240 nan 0.000 0.490 9 V N -0.560 119.416 119.914 0.104 0.000 3.160 9 V HA 0.873 4.991 4.120 -0.004 0.000 0.310 9 V C 1.153 177.269 176.094 0.038 0.000 1.181 9 V CA -0.594 61.761 62.300 0.091 0.000 1.047 9 V CB 1.263 33.167 31.823 0.136 0.000 1.068 9 V HN 0.907 nan 8.190 nan 0.000 0.441 10 G N 0.007 108.804 108.800 -0.005 0.000 2.572 10 G HA2 0.198 4.156 3.960 -0.004 0.000 0.216 10 G HA3 0.198 4.156 3.960 -0.004 0.000 0.216 10 G C 0.035 174.926 174.900 -0.014 0.000 1.133 10 G CA 1.171 46.257 45.100 -0.024 0.000 0.791 10 G HN 1.002 nan 8.290 nan 0.000 0.538 11 D N -2.959 117.441 120.400 -0.000 0.000 2.886 11 D HA 0.518 5.156 4.640 -0.004 0.000 0.216 11 D C 0.886 177.213 176.300 0.044 0.000 1.256 11 D CA -0.072 53.935 54.000 0.012 0.000 0.844 11 D CB 1.111 41.905 40.800 -0.011 0.000 1.669 11 D HN -0.067 nan 8.370 nan 0.000 0.513 12 A N 1.828 124.678 122.820 0.050 0.000 2.070 12 A HA -0.095 4.222 4.320 -0.004 0.000 0.220 12 A C 1.949 179.586 177.584 0.087 0.000 1.159 12 A CA 1.811 53.891 52.037 0.071 0.000 0.656 12 A CB -0.660 18.373 19.000 0.056 0.000 0.800 12 A HN 0.606 nan 8.150 nan 0.000 0.453 13 S N -1.057 114.690 115.700 0.079 0.000 2.442 13 S HA -0.177 4.291 4.470 -0.004 0.000 0.236 13 S C 1.707 176.411 174.600 0.174 0.000 1.007 13 S CA 1.243 59.505 58.200 0.103 0.000 0.965 13 S CB -1.257 61.998 63.200 0.093 0.000 0.773 13 S HN 0.589 nan 8.310 nan 0.000 0.504 14 c N 1.060 119.754 118.600 0.155 0.000 2.446 14 c HA 0.056 4.624 4.570 -0.004 0.000 0.279 14 c C 2.904 177.151 174.090 0.263 0.000 1.366 14 c CA -0.101 56.357 56.329 0.214 0.000 1.763 14 c CB -1.908 40.647 42.510 0.074 0.000 1.929 14 c HN 0.731 nan 8.230 nan 0.000 0.509 15 c N 1.167 119.912 118.600 0.241 0.000 2.411 15 c HA -0.106 4.461 4.570 -0.004 0.000 0.279 15 c C 3.023 177.280 174.090 0.277 0.000 1.288 15 c CA 1.250 57.779 56.329 0.333 0.000 1.764 15 c CB -1.526 41.129 42.510 0.242 0.000 1.974 15 c HN 0.718 nan 8.230 nan 0.000 0.498 16 A N -0.916 121.987 122.820 0.137 0.000 2.067 16 A HA -0.167 4.150 4.320 -0.004 0.000 0.219 16 A C 1.687 179.188 177.584 -0.138 0.000 1.158 16 A CA 0.937 52.968 52.037 -0.009 0.000 0.661 16 A CB -0.724 18.204 19.000 -0.118 0.000 0.801 16 A HN 0.807 nan 8.150 nan 0.000 0.452 17 W N -1.589 119.641 121.300 -0.118 0.000 2.699 17 W HA 0.067 4.726 4.660 -0.002 0.000 0.249 17 W C 1.446 177.799 176.519 -0.277 0.000 1.280 17 W CA 0.116 57.261 57.345 -0.333 0.000 1.345 17 W CB -0.447 28.747 29.460 -0.443 0.000 1.128 17 W HN 0.370 nan 8.180 nan 0.000 0.642 18 F N 0.574 120.622 119.950 0.164 0.000 2.216 18 F HA -0.215 4.310 4.527 -0.003 0.000 0.300 18 F C 2.073 177.913 175.800 0.067 0.000 1.085 18 F CA 1.426 59.507 58.000 0.135 0.000 1.326 18 F CB -0.730 38.332 39.000 0.104 0.000 1.027 18 F HN -0.162 nan 8.300 nan 0.000 0.497 19 D N -0.089 120.404 120.400 0.156 0.000 2.144 19 D HA -0.120 4.518 4.640 -0.004 0.000 0.200 19 D C 2.512 178.760 176.300 -0.088 0.000 0.978 19 D CA 1.221 55.267 54.000 0.076 0.000 0.833 19 D CB -0.387 40.453 40.800 0.067 0.000 0.961 19 D HN 0.119 nan 8.370 nan 0.000 0.470 20 V N 1.238 120.973 119.914 -0.298 0.000 2.358 20 V HA -0.191 3.926 4.120 -0.004 0.000 0.246 20 V C 2.506 178.611 176.094 0.018 0.000 1.047 20 V CA 0.841 62.868 62.300 -0.454 0.000 1.035 20 V CB -0.486 31.025 31.823 -0.520 0.000 0.658 20 V HN 0.111 nan 8.190 nan 0.000 0.452 21 L N 1.054 122.415 121.223 0.230 0.000 1.990 21 L HA -0.256 4.081 4.340 -0.004 0.000 0.213 21 L C 2.117 179.077 176.870 0.150 0.000 1.072 21 L CA 2.721 57.743 54.840 0.303 0.000 0.755 21 L CB -0.864 41.385 42.059 0.316 0.000 0.889 21 L HN 0.447 nan 8.230 nan 0.000 0.432 22 D N -1.324 119.165 120.400 0.148 0.000 2.117 22 D HA -0.246 4.391 4.640 -0.004 0.000 0.197 22 D C 1.887 178.245 176.300 0.096 0.000 0.987 22 D CA 1.335 55.407 54.000 0.120 0.000 0.829 22 D CB -0.111 40.765 40.800 0.127 0.000 0.961 22 D HN 0.498 nan 8.370 nan 0.000 0.460 23 D N -0.284 120.182 120.400 0.110 0.000 2.097 23 D HA -0.137 4.500 4.640 -0.004 0.000 0.195 23 D C 2.187 178.509 176.300 0.037 0.000 0.989 23 D CA 1.296 55.402 54.000 0.176 0.000 0.827 23 D CB -0.270 40.743 40.800 0.355 0.000 0.966 23 D HN 0.574 nan 8.370 nan 0.000 0.456 24 I N -1.818 118.653 120.570 -0.165 0.000 2.617 24 I HA -0.095 4.072 4.170 -0.004 0.000 0.256 24 I C 1.853 177.772 176.117 -0.330 0.000 1.167 24 I CA 0.562 61.545 61.300 -0.528 0.000 1.469 24 I CB -0.334 37.270 38.000 -0.660 0.000 1.098 24 I HN -0.124 nan 8.210 nan 0.000 0.436 25 Q N 1.286 121.048 119.800 -0.064 0.000 2.084 25 Q HA -0.247 4.091 4.340 -0.004 0.000 0.202 25 Q C 2.197 178.222 176.000 0.041 0.000 0.978 25 Q CA 2.005 57.852 55.803 0.073 0.000 0.844 25 Q CB -0.318 28.477 28.738 0.094 0.000 0.898 25 Q HN 0.736 nan 8.270 nan 0.000 0.426 26 Q N 0.098 119.909 119.800 0.019 0.000 2.089 26 Q HA -0.059 4.279 4.340 -0.004 0.000 0.195 26 Q C 1.111 177.099 176.000 -0.020 0.000 0.963 26 Q CA 0.841 56.660 55.803 0.026 0.000 0.834 26 Q CB 0.308 29.077 28.738 0.051 0.000 0.906 26 Q HN 0.312 nan 8.270 nan 0.000 0.452 27 N N 0.017 118.714 118.700 -0.006 0.000 2.299 27 N HA 0.010 4.748 4.740 -0.004 0.000 0.187 27 N C 1.203 176.700 175.510 -0.021 0.000 1.099 27 N CA 0.275 53.351 53.050 0.044 0.000 0.867 27 N CB 0.815 39.465 38.487 0.273 0.000 0.974 27 N HN 0.220 nan 8.380 nan 0.000 0.477 28 L N -1.250 119.802 121.223 -0.284 0.000 2.600 28 L HA 0.361 4.699 4.340 -0.004 0.000 0.213 28 L C 0.250 176.908 176.870 -0.355 0.000 1.045 28 L CA 0.944 55.526 54.840 -0.432 0.000 0.863 28 L CB -0.011 41.511 42.059 -0.894 0.000 1.189 28 L HN -0.224 nan 8.230 nan 0.000 0.484 29 F N 0.819 120.711 119.950 -0.097 0.000 2.639 29 F HA 0.351 4.875 4.527 -0.005 0.000 0.300 29 F C 0.333 176.188 175.800 0.092 0.000 1.109 29 F CA -0.907 57.097 58.000 0.007 0.000 1.335 29 F CB -1.034 37.941 39.000 -0.041 0.000 1.014 29 F HN 0.118 nan 8.300 nan 0.000 0.537 30 H N -0.282 118.863 119.070 0.125 0.000 2.604 30 H HA -0.176 4.377 4.556 -0.005 0.000 0.321 30 H C 1.532 176.907 175.328 0.077 0.000 1.132 30 H CA 0.649 56.748 56.048 0.086 0.000 1.129 30 H CB -1.398 28.406 29.762 0.070 0.000 1.526 30 H HN 0.590 nan 8.280 nan 0.000 0.415 31 G N -1.026 107.857 108.800 0.139 0.000 2.204 31 G HA2 0.030 3.988 3.960 -0.004 0.000 0.244 31 G HA3 0.030 3.988 3.960 -0.004 0.000 0.244 31 G C 0.955 175.916 174.900 0.103 0.000 1.062 31 G CA 0.890 46.054 45.100 0.107 0.000 0.798 31 G HN 1.677 nan 8.290 nan 0.000 0.496 32 G N -1.581 107.298 108.800 0.133 0.000 2.182 32 G HA2 -0.155 3.803 3.960 -0.004 0.000 0.248 32 G HA3 -0.155 3.803 3.960 -0.004 0.000 0.248 32 G C 0.171 175.081 174.900 0.017 0.000 1.042 32 G CA 0.888 46.031 45.100 0.073 0.000 0.775 32 G HN 1.146 nan 8.290 nan 0.000 0.501 33 Q N -1.287 118.539 119.800 0.044 0.000 2.221 33 Q HA 0.512 4.849 4.340 -0.004 0.000 0.242 33 Q C 0.571 176.489 176.000 -0.137 0.000 0.940 33 Q CA -0.361 55.429 55.803 -0.021 0.000 0.896 33 Q CB 1.995 30.743 28.738 0.015 0.000 1.226 33 Q HN 0.449 nan 8.270 nan 0.000 0.463 34 c N 2.832 121.347 118.600 -0.140 0.000 2.694 34 c HA 0.547 5.114 4.570 -0.004 0.000 0.517 34 c C 0.672 174.593 174.090 -0.283 0.000 1.184 34 c CA -0.423 55.790 56.329 -0.192 0.000 1.476 34 c CB -1.831 40.638 42.510 -0.068 0.000 1.743 34 c HN 0.845 nan 8.230 nan 0.000 0.612 35 G N 0.982 109.571 108.800 -0.351 0.000 2.890 35 G HA2 0.521 4.479 3.960 -0.004 0.000 0.189 35 G HA3 0.521 4.479 3.960 -0.004 0.000 0.189 35 G C 1.101 175.630 174.900 -0.617 0.000 1.342 35 G CA 0.408 45.269 45.100 -0.398 0.000 1.026 35 G HN 0.608 nan 8.290 nan 0.000 0.579 36 A N -0.573 122.093 122.820 -0.256 0.000 1.877 36 A HA -0.007 4.310 4.320 -0.004 0.000 0.216 36 A C 2.120 179.695 177.584 -0.016 0.000 1.186 36 A CA 2.339 54.309 52.037 -0.111 0.000 0.620 36 A CB -0.634 18.365 19.000 -0.002 0.000 0.822 36 A HN 0.567 nan 8.150 nan 0.000 0.443 37 E N -0.059 120.195 120.200 0.090 0.000 2.110 37 E HA -0.021 4.326 4.350 -0.004 0.000 0.193 37 E C 2.227 178.993 176.600 0.275 0.000 0.988 37 E CA 1.259 57.802 56.400 0.238 0.000 0.804 37 E CB -0.390 29.529 29.700 0.366 0.000 0.745 37 E HN 0.593 nan 8.360 nan 0.000 0.458 38 A N 0.386 123.235 122.820 0.048 0.000 1.877 38 A HA -0.238 4.080 4.320 -0.004 0.000 0.216 38 A C 1.768 179.335 177.584 -0.029 0.000 1.186 38 A CA 1.831 53.710 52.037 -0.263 0.000 0.620 38 A CB -0.918 17.765 19.000 -0.528 0.000 0.822 38 A HN 0.391 nan 8.150 nan 0.000 0.443 39 H N -0.669 118.395 119.070 -0.009 0.000 2.353 39 H HA -0.109 4.444 4.556 -0.005 0.000 0.300 39 H C 2.150 177.519 175.328 0.069 0.000 1.090 39 H CA 1.328 57.389 56.048 0.021 0.000 1.327 39 H CB -0.004 29.773 29.762 0.024 0.000 1.383 39 H HN 0.612 nan 8.280 nan 0.000 0.508 40 E N 0.488 120.812 120.200 0.207 0.000 2.110 40 E HA -0.119 4.229 4.350 -0.004 0.000 0.193 40 E C 2.322 179.029 176.600 0.177 0.000 0.988 40 E CA 1.170 57.669 56.400 0.165 0.000 0.804 40 E CB 0.081 29.868 29.700 0.144 0.000 0.745 40 E HN 0.289 nan 8.360 nan 0.000 0.458 41 S N 0.582 116.406 115.700 0.207 0.000 2.402 41 S HA -0.074 4.393 4.470 -0.004 0.000 0.229 41 S C 1.982 176.704 174.600 0.204 0.000 1.021 41 S CA 0.671 59.004 58.200 0.221 0.000 0.974 41 S CB -0.086 63.289 63.200 0.291 0.000 0.800 41 S HN 0.199 nan 8.310 nan 0.000 0.484 42 I N 1.208 121.891 120.570 0.187 0.000 2.252 42 I HA -0.139 4.028 4.170 -0.004 0.000 0.245 42 I C 2.670 178.957 176.117 0.284 0.000 1.102 42 I CA 1.011 62.454 61.300 0.237 0.000 1.385 42 I CB -0.275 37.831 38.000 0.177 0.000 1.064 42 I HN 0.192 nan 8.210 nan 0.000 0.414 43 R N 1.094 121.741 120.500 0.245 0.000 2.091 43 R HA -0.222 4.116 4.340 -0.004 0.000 0.238 43 R C 2.363 178.856 176.300 0.321 0.000 1.136 43 R CA 1.535 57.808 56.100 0.289 0.000 0.959 43 R CB -0.305 30.097 30.300 0.170 0.000 0.856 43 R HN 0.214 nan 8.270 nan 0.000 0.437 44 L N 0.638 121.993 121.223 0.220 0.000 2.079 44 L HA -0.155 4.182 4.340 -0.004 0.000 0.210 44 L C 2.125 179.146 176.870 0.252 0.000 1.081 44 L CA 1.449 56.413 54.840 0.205 0.000 0.752 44 L CB -0.357 41.809 42.059 0.179 0.000 0.896 44 L HN 0.031 nan 8.230 nan 0.000 0.433 45 V N -0.709 119.358 119.914 0.255 0.000 2.287 45 V HA -0.340 3.778 4.120 -0.004 0.000 0.248 45 V C 2.300 178.520 176.094 0.210 0.000 1.053 45 V CA 2.245 64.661 62.300 0.193 0.000 1.027 45 V CB -0.848 31.081 31.823 0.176 0.000 0.646 45 V HN 0.547 nan 8.190 nan 0.000 0.447 46 F N 0.298 120.341 119.950 0.155 0.000 2.186 46 F HA -0.136 4.387 4.527 -0.006 0.000 0.299 46 F C 2.437 178.298 175.800 0.101 0.000 1.090 46 F CA 1.750 59.813 58.000 0.105 0.000 1.307 46 F CB -0.508 38.575 39.000 0.137 0.000 1.019 46 F HN 0.297 nan 8.300 nan 0.000 0.489 47 H N -1.520 117.551 119.070 0.002 0.000 2.462 47 H HA -0.099 4.455 4.556 -0.004 0.000 0.292 47 H C 1.490 176.786 175.328 -0.054 0.000 1.049 47 H CA 1.250 57.243 56.048 -0.092 0.000 1.334 47 H CB -0.033 29.765 29.762 0.060 0.000 1.404 47 H HN 0.318 nan 8.280 nan 0.000 0.544 48 D N 0.290 120.761 120.400 0.118 0.000 2.103 48 D HA -0.081 4.557 4.640 -0.004 0.000 0.199 48 D C 2.125 178.434 176.300 0.014 0.000 0.978 48 D CA 1.060 55.114 54.000 0.088 0.000 0.829 48 D CB 0.186 41.057 40.800 0.117 0.000 0.981 48 D HN 0.029 nan 8.370 nan 0.000 0.464 49 S N -0.473 115.208 115.700 -0.031 0.000 2.406 49 S HA 0.007 4.474 4.470 -0.004 0.000 0.224 49 S C 1.729 176.272 174.600 -0.095 0.000 1.030 49 S CA 0.026 58.198 58.200 -0.046 0.000 0.958 49 S CB 0.004 63.184 63.200 -0.034 0.000 0.811 49 S HN 0.242 nan 8.310 nan 0.000 0.489 50 I N 1.964 122.389 120.570 -0.242 0.000 3.176 50 I HA 0.140 4.307 4.170 -0.004 0.000 0.275 50 I C 1.012 177.023 176.117 -0.176 0.000 1.298 50 I CA -0.181 60.971 61.300 -0.247 0.000 1.445 50 I CB -0.470 37.163 38.000 -0.611 0.000 1.075 50 I HN 0.133 nan 8.210 nan 0.000 0.482 51 A N 1.693 124.428 122.820 -0.142 0.000 2.990 51 A HA 0.479 4.796 4.320 -0.004 0.000 0.282 51 A C 0.031 177.561 177.584 -0.090 0.000 1.688 51 A CA -0.112 51.874 52.037 -0.084 0.000 1.391 51 A CB -0.839 18.155 19.000 -0.009 0.000 1.112 51 A HN 0.347 nan 8.150 nan 0.000 0.588 52 I N 0.376 120.879 120.570 -0.111 0.000 2.722 52 I HA 0.539 4.706 4.170 -0.004 0.000 0.292 52 I C -0.866 175.170 176.117 -0.135 0.000 1.267 52 I CA -0.142 61.073 61.300 -0.143 0.000 1.036 52 I CB 2.153 40.083 38.000 -0.116 0.000 1.281 52 I HN 0.166 nan 8.210 nan 0.000 0.423 53 S N 7.483 123.085 115.700 -0.163 0.000 2.571 53 S HA 0.494 4.962 4.470 -0.004 0.000 0.238 53 S C -2.358 172.167 174.600 -0.125 0.000 1.153 53 S CA -1.031 57.093 58.200 -0.128 0.000 1.141 53 S CB 1.236 64.366 63.200 -0.116 0.000 1.133 53 S HN 0.507 nan 8.310 nan 0.000 0.464 54 P HA -0.064 nan 4.420 nan 0.000 0.217 54 P C 1.445 178.701 177.300 -0.073 0.000 1.148 54 P CA 1.357 64.403 63.100 -0.090 0.000 0.828 54 P CB 0.159 31.808 31.700 -0.085 0.000 0.783 55 A N -1.028 121.751 122.820 -0.068 0.000 1.933 55 A HA -0.186 4.131 4.320 -0.004 0.000 0.218 55 A C 2.175 179.728 177.584 -0.052 0.000 1.175 55 A CA 1.764 53.769 52.037 -0.053 0.000 0.628 55 A CB -1.352 17.619 19.000 -0.048 0.000 0.814 55 A HN 0.119 nan 8.150 nan 0.000 0.444 56 M N -0.790 118.771 119.600 -0.065 0.000 2.132 56 M HA -0.118 4.359 4.480 -0.004 0.000 0.263 56 M C 1.966 178.234 176.300 -0.053 0.000 1.065 56 M CA 1.196 56.460 55.300 -0.060 0.000 1.122 56 M CB -0.389 32.163 32.600 -0.080 0.000 1.365 56 M HN 0.360 nan 8.290 nan 0.000 0.411 57 E N 0.605 120.763 120.200 -0.070 0.000 2.110 57 E HA -0.153 4.194 4.350 -0.004 0.000 0.193 57 E C 2.048 178.632 176.600 -0.027 0.000 0.988 57 E CA 1.479 57.850 56.400 -0.048 0.000 0.804 57 E CB -0.299 29.364 29.700 -0.062 0.000 0.745 57 E HN 0.507 nan 8.360 nan 0.000 0.458 58 A N 0.978 123.779 122.820 -0.031 0.000 2.125 58 A HA -0.176 4.142 4.320 -0.004 0.000 0.219 58 A C 1.865 179.440 177.584 -0.015 0.000 1.156 58 A CA 1.028 53.051 52.037 -0.022 0.000 0.671 58 A CB -0.269 18.716 19.000 -0.026 0.000 0.794 58 A HN 0.192 nan 8.150 nan 0.000 0.459 59 Q N -1.755 118.036 119.800 -0.015 0.000 2.360 59 Q HA 0.292 4.630 4.340 -0.004 0.000 0.202 59 Q C 1.005 177.005 176.000 0.000 0.000 0.915 59 Q CA 0.318 56.116 55.803 -0.009 0.000 0.943 59 Q CB 0.313 29.044 28.738 -0.012 0.000 1.064 59 Q HN 0.818 nan 8.270 nan 0.000 0.511 60 G N 1.433 110.236 108.800 0.005 0.000 2.132 60 G HA2 -0.266 3.691 3.960 -0.004 0.000 0.234 60 G HA3 -0.266 3.691 3.960 -0.004 0.000 0.234 60 G C -0.145 174.774 174.900 0.032 0.000 0.989 60 G CA -0.038 45.073 45.100 0.017 0.000 0.676 60 G HN 0.179 nan 8.290 nan 0.000 0.522 61 K N -0.656 119.761 120.400 0.028 0.000 2.156 61 K HA 0.611 4.928 4.320 -0.004 0.000 0.250 61 K C -0.307 176.343 176.600 0.084 0.000 0.955 61 K CA -1.111 55.208 56.287 0.053 0.000 0.855 61 K CB 1.492 34.009 32.500 0.028 0.000 1.101 61 K HN 0.103 nan 8.250 nan 0.000 0.434 62 F N 0.916 120.855 119.950 -0.017 0.000 2.504 62 F HA 0.227 4.751 4.527 -0.005 0.000 0.369 62 F C 0.914 176.703 175.800 -0.017 0.000 1.082 62 F CA 0.166 58.155 58.000 -0.018 0.000 1.216 62 F CB 0.799 39.785 39.000 -0.022 0.000 1.108 62 F HN 0.650 nan 8.300 nan 0.000 0.554 63 G N 3.261 111.668 108.800 -0.655 0.000 3.393 63 G HA2 0.456 4.414 3.960 -0.004 0.000 0.255 63 G HA3 0.456 4.414 3.960 -0.004 0.000 0.255 63 G C 0.311 174.823 174.900 -0.646 0.000 1.097 63 G CA 0.074 44.883 45.100 -0.485 0.000 0.780 63 G HN 1.396 nan 8.290 nan 0.000 0.540 64 G N -1.671 106.330 108.800 -1.332 0.000 2.650 64 G HA2 0.338 4.296 3.960 -0.004 0.000 0.686 64 G HA3 0.338 4.296 3.960 -0.004 0.000 0.686 64 G C 0.560 175.183 174.900 -0.462 0.000 1.205 64 G CA -0.258 44.440 45.100 -0.670 0.000 0.781 64 G HN 0.925 nan 8.290 nan 0.000 0.648 65 G N -0.168 108.598 108.800 -0.058 0.000 3.233 65 G HA2 0.656 4.613 3.960 -0.004 0.000 0.234 65 G HA3 0.656 4.613 3.960 -0.004 0.000 0.234 65 G C 1.558 176.466 174.900 0.013 0.000 1.137 65 G CA 1.612 46.732 45.100 0.034 0.000 0.763 65 G HN 2.625 nan 8.290 nan 0.000 0.549 66 G N 0.229 109.022 108.800 -0.013 0.000 2.509 66 G HA2 0.148 4.105 3.960 -0.004 0.000 0.256 66 G HA3 0.148 4.105 3.960 -0.004 0.000 0.256 66 G C 0.645 175.556 174.900 0.017 0.000 1.152 66 G CA 0.098 45.187 45.100 -0.017 0.000 0.951 66 G HN 1.383 nan 8.290 nan 0.000 0.559 67 A N 1.411 124.239 122.820 0.014 0.000 2.915 67 A HA 0.549 4.866 4.320 -0.004 0.000 0.292 67 A C 0.783 178.408 177.584 0.069 0.000 1.632 67 A CA 1.168 53.226 52.037 0.035 0.000 1.337 67 A CB -0.441 18.560 19.000 0.002 0.000 1.111 67 A HN 1.246 nan 8.150 nan 0.000 0.569 68 D N 0.405 120.866 120.400 0.101 0.000 2.540 68 D HA 0.220 4.857 4.640 -0.004 0.000 0.229 68 D C 0.924 177.312 176.300 0.147 0.000 1.250 68 D CA 0.452 54.528 54.000 0.125 0.000 0.817 68 D CB -0.478 40.407 40.800 0.143 0.000 1.060 68 D HN 0.934 nan 8.370 nan 0.000 0.508 69 G N 1.032 109.921 108.800 0.149 0.000 2.153 69 G HA2 -0.382 3.575 3.960 -0.004 0.000 0.252 69 G HA3 -0.382 3.575 3.960 -0.004 0.000 0.252 69 G C 1.208 176.198 174.900 0.150 0.000 0.994 69 G CA 1.051 46.242 45.100 0.151 0.000 0.698 69 G HN 0.729 nan 8.290 nan 0.000 0.521 70 S N -0.487 115.334 115.700 0.203 0.000 2.402 70 S HA 0.054 4.521 4.470 -0.004 0.000 0.229 70 S C 2.216 176.973 174.600 0.263 0.000 1.021 70 S CA 1.277 59.666 58.200 0.316 0.000 0.974 70 S CB -0.135 63.286 63.200 0.368 0.000 0.800 70 S HN 0.895 nan 8.310 nan 0.000 0.484 71 I N 0.205 120.883 120.570 0.181 0.000 2.614 71 I HA -0.036 4.131 4.170 -0.004 0.000 0.258 71 I C 2.325 178.500 176.117 0.096 0.000 1.189 71 I CA 1.115 62.496 61.300 0.135 0.000 1.462 71 I CB -0.080 37.999 38.000 0.131 0.000 1.092 71 I HN 0.432 nan 8.210 nan 0.000 0.442 72 M N -0.059 119.592 119.600 0.085 0.000 2.412 72 M HA -0.013 4.464 4.480 -0.004 0.000 0.263 72 M C 2.025 178.299 176.300 -0.043 0.000 1.122 72 M CA 1.494 56.819 55.300 0.042 0.000 1.179 72 M CB 0.071 32.711 32.600 0.067 0.000 1.335 72 M HN 0.101 nan 8.290 nan 0.000 0.465 73 I N -0.132 120.369 120.570 -0.115 0.000 2.252 73 I HA -0.209 3.958 4.170 -0.004 0.000 0.245 73 I C 0.424 176.213 176.117 -0.546 0.000 1.102 73 I CA 1.169 62.232 61.300 -0.395 0.000 1.385 73 I CB -0.075 37.553 38.000 -0.620 0.000 1.064 73 I HN 0.182 nan 8.210 nan 0.000 0.414 74 F N 1.531 121.488 119.950 0.012 0.000 2.963 74 F HA 0.093 4.616 4.527 -0.006 0.000 0.321 74 F C 1.489 177.266 175.800 -0.039 0.000 1.234 74 F CA -0.928 57.067 58.000 -0.010 0.000 1.296 74 F CB -0.514 38.487 39.000 0.002 0.000 0.981 74 F HN 0.124 nan 8.300 nan 0.000 0.507 75 D N -0.065 120.361 120.400 0.042 0.000 2.218 75 D HA -0.227 4.411 4.640 -0.004 0.000 0.204 75 D C 1.328 177.620 176.300 -0.013 0.000 0.976 75 D CA 1.471 55.479 54.000 0.013 0.000 0.853 75 D CB -0.291 40.512 40.800 0.004 0.000 0.939 75 D HN 0.393 nan 8.370 nan 0.000 0.481 76 D N 0.728 121.132 120.400 0.007 0.000 2.264 76 D HA -0.147 4.490 4.640 -0.004 0.000 0.208 76 D C 2.019 178.297 176.300 -0.037 0.000 0.966 76 D CA 0.307 54.305 54.000 -0.004 0.000 0.864 76 D CB -0.109 40.702 40.800 0.019 0.000 0.933 76 D HN 0.263 nan 8.370 nan 0.000 0.499 77 I N 1.115 121.655 120.570 -0.051 0.000 2.368 77 I HA -0.045 4.122 4.170 -0.004 0.000 0.238 77 I C 2.370 178.145 176.117 -0.570 0.000 1.076 77 I CA 0.567 61.767 61.300 -0.166 0.000 1.397 77 I CB -1.215 36.749 38.000 -0.060 0.000 1.141 77 I HN 0.004 nan 8.210 nan 0.000 0.430 78 E N 0.808 120.703 120.200 -0.509 0.000 2.110 78 E HA -0.189 4.159 4.350 -0.004 0.000 0.193 78 E C 1.884 178.150 176.600 -0.557 0.000 0.988 78 E CA 1.929 57.839 56.400 -0.818 0.000 0.804 78 E CB -0.138 29.429 29.700 -0.223 0.000 0.745 78 E HN 0.569 nan 8.360 nan 0.000 0.458 79 T N -1.910 112.497 114.554 -0.245 0.000 3.160 79 T HA 0.200 4.547 4.350 -0.004 0.000 0.257 79 T C 1.668 176.327 174.700 -0.068 0.000 1.147 79 T CA 0.567 62.607 62.100 -0.100 0.000 1.064 79 T CB 0.303 69.150 68.868 -0.035 0.000 0.949 79 T HN 0.100 nan 8.240 nan 0.000 0.526 80 A N 0.525 123.269 122.820 -0.126 0.000 2.178 80 A HA 0.435 4.752 4.320 -0.004 0.000 0.211 80 A C 0.330 178.025 177.584 0.184 0.000 1.157 80 A CA -0.387 51.661 52.037 0.018 0.000 0.780 80 A CB -0.469 18.542 19.000 0.018 0.000 0.828 80 A HN 0.453 nan 8.150 nan 0.000 0.476 81 F N -0.139 119.876 119.950 0.109 0.000 2.518 81 F HA 0.104 4.628 4.527 -0.005 0.000 0.359 81 F C 1.768 177.660 175.800 0.153 0.000 1.118 81 F CA -0.576 57.505 58.000 0.135 0.000 1.287 81 F CB -0.114 38.962 39.000 0.127 0.000 1.132 81 F HN 0.339 nan 8.300 nan 0.000 0.587 82 H N 3.726 122.979 119.070 0.306 0.000 2.352 82 H HA -0.088 4.465 4.556 -0.005 0.000 0.299 82 H C -0.928 174.534 175.328 0.223 0.000 1.097 82 H CA 2.035 58.221 56.048 0.229 0.000 1.311 82 H CB -0.646 29.247 29.762 0.217 0.000 1.377 82 H HN 0.301 nan 8.280 nan 0.000 0.504 83 P HA -0.067 nan 4.420 nan 0.000 0.222 83 P C 0.720 178.162 177.300 0.237 0.000 1.147 83 P CA 1.119 64.326 63.100 0.179 0.000 0.790 83 P CB -0.018 31.796 31.700 0.189 0.000 0.780 84 N N -0.593 118.245 118.700 0.230 0.000 2.314 84 N HA 0.051 4.788 4.740 -0.004 0.000 0.200 84 N C 0.456 175.984 175.510 0.029 0.000 1.135 84 N CA -0.360 52.792 53.050 0.170 0.000 0.835 84 N CB -0.463 38.139 38.487 0.192 0.000 0.989 84 N HN 0.155 nan 8.380 nan 0.000 0.478 85 I N 0.767 121.325 120.570 -0.020 0.000 2.845 85 I HA 0.088 4.255 4.170 -0.004 0.000 0.296 85 I C 1.419 177.516 176.117 -0.034 0.000 1.216 85 I CA 0.785 62.057 61.300 -0.047 0.000 1.438 85 I CB -0.038 37.884 38.000 -0.130 0.000 1.342 85 I HN 0.458 nan 8.210 nan 0.000 0.577 86 G N 5.416 114.208 108.800 -0.014 0.000 2.184 86 G HA2 -0.293 3.664 3.960 -0.004 0.000 0.264 86 G HA3 -0.293 3.664 3.960 -0.004 0.000 0.264 86 G C 0.849 175.747 174.900 -0.004 0.000 0.975 86 G CA 0.553 45.651 45.100 -0.004 0.000 0.642 86 G HN 0.628 nan 8.290 nan 0.000 0.536 87 L N 0.061 121.274 121.223 -0.017 0.000 2.492 87 L HA 0.136 4.474 4.340 -0.004 0.000 0.223 87 L C 2.284 179.165 176.870 0.019 0.000 1.132 87 L CA 0.981 55.815 54.840 -0.009 0.000 0.850 87 L CB -0.106 41.927 42.059 -0.042 0.000 0.966 87 L HN 0.150 nan 8.230 nan 0.000 0.454 88 D N 0.302 120.712 120.400 0.016 0.000 2.219 88 D HA -0.219 4.418 4.640 -0.004 0.000 0.205 88 D C 2.096 178.415 176.300 0.032 0.000 0.970 88 D CA 0.707 54.720 54.000 0.021 0.000 0.851 88 D CB 0.237 41.044 40.800 0.012 0.000 0.943 88 D HN 0.226 nan 8.370 nan 0.000 0.488 89 E N 0.288 120.509 120.200 0.035 0.000 2.031 89 E HA -0.197 4.151 4.350 -0.004 0.000 0.193 89 E C 2.124 178.763 176.600 0.065 0.000 0.994 89 E CA 0.797 57.224 56.400 0.045 0.000 0.800 89 E CB -0.308 29.419 29.700 0.045 0.000 0.752 89 E HN 0.335 nan 8.360 nan 0.000 0.447 90 I N 0.661 121.277 120.570 0.077 0.000 2.439 90 I HA -0.173 3.994 4.170 -0.004 0.000 0.251 90 I C 2.282 178.471 176.117 0.120 0.000 1.139 90 I CA 0.658 62.024 61.300 0.110 0.000 1.438 90 I CB -0.188 37.888 38.000 0.127 0.000 1.085 90 I HN -0.060 nan 8.210 nan 0.000 0.427 91 V N 0.919 120.890 119.914 0.095 0.000 2.287 91 V HA -0.326 3.792 4.120 -0.004 0.000 0.248 91 V C 2.521 178.657 176.094 0.070 0.000 1.053 91 V CA 2.119 64.474 62.300 0.091 0.000 1.027 91 V CB -0.810 31.051 31.823 0.063 0.000 0.646 91 V HN 0.407 nan 8.190 nan 0.000 0.447 92 K N -0.351 120.079 120.400 0.050 0.000 2.147 92 K HA -0.089 4.228 4.320 -0.004 0.000 0.205 92 K C 2.038 178.661 176.600 0.039 0.000 1.049 92 K CA 1.203 57.507 56.287 0.028 0.000 0.936 92 K CB -0.252 32.259 32.500 0.017 0.000 0.722 92 K HN 0.384 nan 8.250 nan 0.000 0.446 93 L N 0.829 122.100 121.223 0.080 0.000 2.156 93 L HA -0.176 4.161 4.340 -0.004 0.000 0.208 93 L C 2.372 179.367 176.870 0.208 0.000 1.095 93 L CA 1.185 56.098 54.840 0.122 0.000 0.770 93 L CB -0.281 41.861 42.059 0.139 0.000 0.914 93 L HN 0.234 nan 8.230 nan 0.000 0.439 94 Q N -0.246 119.679 119.800 0.208 0.000 2.187 94 Q HA -0.131 4.206 4.340 -0.004 0.000 0.199 94 Q C 2.112 178.134 176.000 0.037 0.000 0.957 94 Q CA 0.698 56.662 55.803 0.269 0.000 0.857 94 Q CB 0.094 29.042 28.738 0.351 0.000 0.929 94 Q HN 0.407 nan 8.270 nan 0.000 0.453 95 K N 0.475 120.865 120.400 -0.016 0.000 2.044 95 K HA -0.174 4.143 4.320 -0.004 0.000 0.210 95 K C -0.848 175.645 176.600 -0.179 0.000 1.049 95 K CA 1.554 57.779 56.287 -0.104 0.000 0.927 95 K CB -0.835 31.621 32.500 -0.074 0.000 0.713 95 K HN 0.176 nan 8.250 nan 0.000 0.443 96 P HA -0.128 nan 4.420 nan 0.000 0.220 96 P C 0.911 177.968 177.300 -0.405 0.000 1.148 96 P CA 1.239 64.140 63.100 -0.332 0.000 0.803 96 P CB -0.077 31.385 31.700 -0.397 0.000 0.782 97 F N -0.831 118.968 119.950 -0.252 0.000 2.259 97 F HA -0.101 4.423 4.527 -0.004 0.000 0.298 97 F C 2.400 178.020 175.800 -0.299 0.000 1.088 97 F CA 0.822 58.695 58.000 -0.212 0.000 1.358 97 F CB -1.434 37.441 39.000 -0.208 0.000 1.040 97 F HN -0.277 nan 8.300 nan 0.000 0.505 98 V N -0.103 119.594 119.914 -0.361 0.000 2.307 98 V HA -0.305 3.813 4.120 -0.004 0.000 0.245 98 V C 2.433 178.442 176.094 -0.143 0.000 1.045 98 V CA 2.088 64.221 62.300 -0.278 0.000 1.024 98 V CB -0.713 30.952 31.823 -0.264 0.000 0.651 98 V HN 0.367 nan 8.190 nan 0.000 0.449 99 Q N 0.271 119.973 119.800 -0.163 0.000 2.061 99 Q HA -0.293 4.044 4.340 -0.004 0.000 0.204 99 Q C 2.390 178.291 176.000 -0.165 0.000 0.984 99 Q CA 2.245 57.961 55.803 -0.144 0.000 0.846 99 Q CB -0.142 28.505 28.738 -0.151 0.000 0.902 99 Q HN 0.624 nan 8.270 nan 0.000 0.421 100 K N -0.984 119.284 120.400 -0.221 0.000 2.148 100 K HA -0.153 4.164 4.320 -0.004 0.000 0.204 100 K C 1.446 177.781 176.600 -0.441 0.000 1.050 100 K CA 1.264 57.347 56.287 -0.340 0.000 0.942 100 K CB 0.054 32.292 32.500 -0.436 0.000 0.724 100 K HN 0.393 nan 8.250 nan 0.000 0.446 101 H N -1.289 117.712 119.070 -0.114 0.000 2.551 101 H HA 0.137 4.690 4.556 -0.004 0.000 0.271 101 H C 0.758 175.983 175.328 -0.171 0.000 0.984 101 H CA 0.753 56.715 56.048 -0.143 0.000 1.164 101 H CB 0.997 30.658 29.762 -0.168 0.000 1.437 101 H HN 0.488 nan 8.280 nan 0.000 0.550 102 G N 1.915 110.678 108.800 -0.062 0.000 2.221 102 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.265 102 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.265 102 G C 0.518 175.385 174.900 -0.055 0.000 1.041 102 G CA 0.600 45.662 45.100 -0.063 0.000 0.807 102 G HN 0.397 nan 8.290 nan 0.000 0.502 103 V N -2.555 117.330 119.914 -0.047 0.000 3.096 103 V HA 0.947 5.065 4.120 -0.004 0.000 0.319 103 V C 0.867 177.037 176.094 0.126 0.000 1.082 103 V CA -0.176 62.131 62.300 0.011 0.000 1.022 103 V CB 1.459 33.219 31.823 -0.105 0.000 1.103 103 V HN 1.116 nan 8.190 nan 0.000 0.455 104 T N -0.828 113.857 114.554 0.218 0.000 2.913 104 T HA 0.394 4.742 4.350 -0.004 0.000 0.297 104 T C -1.716 173.135 174.700 0.253 0.000 1.029 104 T CA -1.195 61.019 62.100 0.190 0.000 1.104 104 T CB 1.004 69.978 68.868 0.178 0.000 0.964 104 T HN 0.610 nan 8.240 nan 0.000 0.532 105 P HA -0.004 nan 4.420 nan 0.000 0.215 105 P C 1.797 179.263 177.300 0.276 0.000 1.153 105 P CA 1.270 64.495 63.100 0.208 0.000 0.853 105 P CB -0.326 31.439 31.700 0.107 0.000 0.788 106 G N -0.508 108.426 108.800 0.224 0.000 2.408 106 G HA2 -0.205 3.752 3.960 -0.004 0.000 0.217 106 G HA3 -0.205 3.752 3.960 -0.004 0.000 0.217 106 G C 1.201 176.259 174.900 0.263 0.000 1.150 106 G CA 0.684 45.913 45.100 0.214 0.000 0.776 106 G HN 0.164 nan 8.290 nan 0.000 0.542 107 D N -0.130 120.461 120.400 0.318 0.000 2.144 107 D HA -0.067 4.571 4.640 -0.004 0.000 0.200 107 D C 1.890 178.486 176.300 0.493 0.000 0.978 107 D CA 0.286 54.516 54.000 0.383 0.000 0.833 107 D CB -0.311 40.767 40.800 0.464 0.000 0.961 107 D HN 0.284 nan 8.370 nan 0.000 0.470 108 F N 1.223 121.437 119.950 0.441 0.000 2.134 108 F HA -0.105 4.419 4.527 -0.005 0.000 0.299 108 F C 2.135 178.132 175.800 0.328 0.000 1.097 108 F CA 1.066 59.328 58.000 0.438 0.000 1.264 108 F CB -0.179 39.013 39.000 0.320 0.000 1.001 108 F HN -0.133 nan 8.300 nan 0.000 0.479 109 I N 0.070 120.866 120.570 0.378 0.000 2.208 109 I HA -0.341 3.826 4.170 -0.004 0.000 0.245 109 I C 2.624 178.827 176.117 0.144 0.000 1.097 109 I CA 1.277 62.722 61.300 0.242 0.000 1.363 109 I CB -0.816 37.332 38.000 0.248 0.000 1.051 109 I HN 0.249 nan 8.210 nan 0.000 0.413 110 A N 0.301 123.228 122.820 0.178 0.000 1.930 110 A HA -0.226 4.091 4.320 -0.004 0.000 0.217 110 A C 2.186 179.856 177.584 0.143 0.000 1.175 110 A CA 1.181 53.327 52.037 0.181 0.000 0.627 110 A CB -0.827 18.313 19.000 0.232 0.000 0.815 110 A HN 0.425 nan 8.150 nan 0.000 0.443 111 F N 1.110 120.907 119.950 -0.256 0.000 2.075 111 F HA -0.056 4.468 4.527 -0.006 0.000 0.297 111 F C 2.528 178.037 175.800 -0.485 0.000 1.113 111 F CA 1.184 58.697 58.000 -0.812 0.000 1.218 111 F CB -0.584 37.800 39.000 -1.027 0.000 0.984 111 F HN 0.234 nan 8.300 nan 0.000 0.472 112 A N 0.093 122.673 122.820 -0.399 0.000 1.972 112 A HA -0.046 4.271 4.320 -0.004 0.000 0.219 112 A C 2.461 179.996 177.584 -0.082 0.000 1.169 112 A CA 1.648 53.499 52.037 -0.310 0.000 0.635 112 A CB -1.778 17.040 19.000 -0.303 0.000 0.810 112 A HN 0.522 nan 8.150 nan 0.000 0.446 113 G N -0.754 108.048 108.800 0.003 0.000 2.403 113 G HA2 0.084 4.042 3.960 -0.004 0.000 0.216 113 G HA3 0.084 4.042 3.960 -0.004 0.000 0.216 113 G C 1.693 176.560 174.900 -0.054 0.000 1.154 113 G CA 1.225 46.393 45.100 0.113 0.000 0.784 113 G HN 0.742 nan 8.290 nan 0.000 0.538 114 A N 0.211 122.971 122.820 -0.101 0.000 1.897 114 A HA 0.142 4.460 4.320 -0.004 0.000 0.215 114 A C 2.572 179.910 177.584 -0.410 0.000 1.181 114 A CA 1.639 53.492 52.037 -0.308 0.000 0.620 114 A CB -0.564 18.339 19.000 -0.161 0.000 0.821 114 A HN 0.221 nan 8.150 nan 0.000 0.443 115 V N 0.063 119.665 119.914 -0.521 0.000 2.343 115 V HA -0.249 3.869 4.120 -0.004 0.000 0.247 115 V C 3.057 178.889 176.094 -0.438 0.000 1.051 115 V CA 1.831 63.844 62.300 -0.478 0.000 1.036 115 V CB -1.303 30.194 31.823 -0.543 0.000 0.654 115 V HN 0.607 nan 8.190 nan 0.000 0.451 116 A N -0.149 122.364 122.820 -0.511 0.000 1.892 116 A HA -0.226 4.091 4.320 -0.004 0.000 0.218 116 A C 2.224 179.535 177.584 -0.455 0.000 1.188 116 A CA 2.120 53.710 52.037 -0.745 0.000 0.631 116 A CB -0.608 18.078 19.000 -0.523 0.000 0.822 116 A HN 0.504 nan 8.150 nan 0.000 0.447 117 L N 0.327 121.332 121.223 -0.362 0.000 2.141 117 L HA -0.154 4.183 4.340 -0.004 0.000 0.209 117 L C 2.961 179.649 176.870 -0.304 0.000 1.094 117 L CA 1.420 56.060 54.840 -0.333 0.000 0.763 117 L CB -0.339 41.461 42.059 -0.432 0.000 0.908 117 L HN 0.621 nan 8.230 nan 0.000 0.437 118 S N -0.788 114.731 115.700 -0.301 0.000 2.442 118 S HA -0.203 4.264 4.470 -0.004 0.000 0.236 118 S C 1.513 176.003 174.600 -0.182 0.000 1.007 118 S CA 1.538 59.602 58.200 -0.226 0.000 0.965 118 S CB -0.764 62.311 63.200 -0.210 0.000 0.773 118 S HN 0.543 nan 8.310 nan 0.000 0.504 119 N N 0.032 118.599 118.700 -0.221 0.000 2.457 119 N HA 0.095 4.832 4.740 -0.004 0.000 0.180 119 N C -0.454 174.984 175.510 -0.120 0.000 1.050 119 N CA 0.424 53.370 53.050 -0.174 0.000 0.906 119 N CB -0.080 38.253 38.487 -0.257 0.000 0.968 119 N HN 0.374 nan 8.380 nan 0.000 0.445 120 c N 2.541 121.073 118.600 -0.113 0.000 2.303 120 c HA 0.330 4.898 4.570 -0.004 0.000 0.341 120 c C -2.121 171.970 174.090 0.001 0.000 1.244 120 c CA -1.872 54.435 56.329 -0.036 0.000 1.765 120 c CB 0.421 42.926 42.510 -0.008 0.000 2.379 120 c HN 0.185 nan 8.230 nan 0.000 0.530 121 P HA 0.188 nan 4.420 nan 0.000 0.263 121 P C 1.003 178.366 177.300 0.106 0.000 1.175 121 P CA 1.923 65.052 63.100 0.050 0.000 0.761 121 P CB 0.299 32.031 31.700 0.053 0.000 0.794 122 G N 1.401 110.267 108.800 0.111 0.000 2.234 122 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.235 122 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.235 122 G C 0.502 175.527 174.900 0.209 0.000 0.997 122 G CA 0.010 45.228 45.100 0.197 0.000 0.623 122 G HN 0.844 nan 8.290 nan 0.000 0.514 123 A N 1.344 124.193 122.820 0.048 0.000 2.406 123 A HA 0.657 4.975 4.320 -0.004 0.000 0.243 123 A C -1.154 176.331 177.584 -0.165 0.000 1.082 123 A CA 0.008 51.903 52.037 -0.237 0.000 0.786 123 A CB 0.082 18.882 19.000 -0.333 0.000 1.029 123 A HN 0.281 nan 8.150 nan 0.000 0.495 124 P HA 0.251 nan 4.420 nan 0.000 0.274 124 P C -0.754 176.467 177.300 -0.132 0.000 1.256 124 P CA -0.440 62.589 63.100 -0.119 0.000 0.795 124 P CB 0.324 31.971 31.700 -0.088 0.000 1.038 125 Q N 1.068 120.820 119.800 -0.080 0.000 2.324 125 Q HA 0.184 4.521 4.340 -0.004 0.000 0.257 125 Q C -0.667 175.286 176.000 -0.078 0.000 1.080 125 Q CA 0.418 56.179 55.803 -0.070 0.000 0.907 125 Q CB -0.431 28.288 28.738 -0.032 0.000 1.274 125 Q HN 0.228 nan 8.270 nan 0.000 0.434 126 M N 2.773 122.299 119.600 -0.123 0.000 2.274 126 M HA 0.326 4.804 4.480 -0.004 0.000 0.344 126 M C 0.097 176.392 176.300 -0.008 0.000 1.161 126 M CA -0.144 55.077 55.300 -0.132 0.000 1.126 126 M CB 0.666 33.094 32.600 -0.287 0.000 1.522 126 M HN 0.520 nan 8.290 nan 0.000 0.461 127 N N 1.077 119.836 118.700 0.100 0.000 2.476 127 N HA 0.556 5.293 4.740 -0.004 0.000 0.275 127 N C -1.523 174.180 175.510 0.322 0.000 1.190 127 N CA -0.189 52.982 53.050 0.201 0.000 0.977 127 N CB 1.863 40.534 38.487 0.306 0.000 1.200 127 N HN 0.489 nan 8.380 nan 0.000 0.515 128 F N 1.599 121.594 119.950 0.075 0.000 2.689 128 F HA 0.454 4.982 4.527 0.001 0.000 0.332 128 F C -2.055 173.705 175.800 -0.067 0.000 1.209 128 F CA -0.971 57.049 58.000 0.033 0.000 1.028 128 F CB 0.356 39.312 39.000 -0.074 0.000 1.291 128 F HN 0.242 nan 8.300 nan 0.000 0.500 129 F N 2.839 122.432 119.950 -0.594 0.000 2.507 129 F HA 0.717 5.243 4.527 -0.002 0.000 0.327 129 F C 0.473 175.756 175.800 -0.862 0.000 1.068 129 F CA -0.482 57.148 58.000 -0.616 0.000 0.965 129 F CB 2.361 41.189 39.000 -0.286 0.000 1.192 129 F HN 0.535 nan 8.300 nan 0.000 0.476 130 T N -1.871 112.362 114.554 -0.534 0.000 2.942 130 T HA 0.715 5.062 4.350 -0.004 0.000 0.289 130 T C 0.276 174.919 174.700 -0.095 0.000 1.044 130 T CA -0.298 61.572 62.100 -0.382 0.000 1.023 130 T CB 1.691 70.357 68.868 -0.336 0.000 1.123 130 T HN 1.211 nan 8.240 nan 0.000 0.512 131 G N 0.901 109.699 108.800 -0.004 0.000 2.161 131 G HA2 -0.074 3.884 3.960 -0.004 0.000 0.140 131 G HA3 -0.074 3.884 3.960 -0.004 0.000 0.140 131 G C -0.194 174.737 174.900 0.052 0.000 1.040 131 G CA -0.868 44.253 45.100 0.036 0.000 0.735 131 G HN 0.845 nan 8.290 nan 0.000 0.496 132 R N 0.891 121.435 120.500 0.074 0.000 2.196 132 R HA 0.651 4.988 4.340 -0.004 0.000 0.340 132 R C 0.855 177.213 176.300 0.097 0.000 1.043 132 R CA 0.329 56.477 56.100 0.080 0.000 0.883 132 R CB 1.314 31.671 30.300 0.095 0.000 1.078 132 R HN 0.432 nan 8.270 nan 0.000 0.462 133 A N 5.246 128.115 122.820 0.082 0.000 2.406 133 A HA 0.297 4.614 4.320 -0.004 0.000 0.243 133 A C -1.983 175.658 177.584 0.096 0.000 1.082 133 A CA -1.208 50.879 52.037 0.083 0.000 0.786 133 A CB -0.175 18.867 19.000 0.070 0.000 1.029 133 A HN 0.425 nan 8.150 nan 0.000 0.495 134 P HA 0.309 nan 4.420 nan 0.000 0.268 134 P C -0.108 177.264 177.300 0.121 0.000 1.204 134 P CA 0.281 63.435 63.100 0.090 0.000 0.768 134 P CB 0.569 32.301 31.700 0.054 0.000 0.842 135 A N 2.834 125.753 122.820 0.165 0.000 2.520 135 A HA 0.198 4.515 4.320 -0.004 0.000 0.235 135 A C 1.390 179.151 177.584 0.294 0.000 1.065 135 A CA 0.829 53.020 52.037 0.256 0.000 0.764 135 A CB -0.468 18.764 19.000 0.386 0.000 1.002 135 A HN 0.671 nan 8.150 nan 0.000 0.502 136 T N -0.936 113.754 114.554 0.226 0.000 3.014 136 T HA 0.272 4.620 4.350 -0.004 0.000 0.250 136 T C 0.546 175.251 174.700 0.009 0.000 1.060 136 T CA 0.509 62.698 62.100 0.149 0.000 1.040 136 T CB 0.042 68.922 68.868 0.019 0.000 0.971 136 T HN 0.692 nan 8.240 nan 0.000 0.497 137 Q N 1.167 120.843 119.800 -0.207 0.000 2.379 137 Q HA 0.427 4.764 4.340 -0.004 0.000 0.278 137 Q C -3.059 172.586 176.000 -0.590 0.000 1.068 137 Q CA -2.574 52.810 55.803 -0.698 0.000 0.816 137 Q CB 2.853 30.983 28.738 -1.013 0.000 1.387 137 Q HN 0.087 nan 8.270 nan 0.000 0.413 138 P HA 0.041 nan 4.420 nan 0.000 0.270 138 P C -1.036 176.365 177.300 0.168 0.000 1.223 138 P CA 0.015 62.954 63.100 -0.269 0.000 0.785 138 P CB 0.418 31.976 31.700 -0.237 0.000 0.923 139 A N 3.425 126.407 122.820 0.270 0.000 2.386 139 A HA 0.496 4.814 4.320 -0.004 0.000 0.248 139 A C -2.095 175.686 177.584 0.328 0.000 1.082 139 A CA -1.251 50.958 52.037 0.287 0.000 0.789 139 A CB -1.309 17.823 19.000 0.219 0.000 1.025 139 A HN 0.409 nan 8.150 nan 0.000 0.490 140 P HA 0.166 nan 4.420 nan 0.000 0.272 140 P C -0.489 176.737 177.300 -0.124 0.000 1.230 140 P CA -0.286 62.856 63.100 0.070 0.000 0.788 140 P CB 0.481 32.185 31.700 0.007 0.000 0.949 141 D N -0.251 119.825 120.400 -0.540 0.000 2.398 141 D HA 0.356 4.994 4.640 -0.004 0.000 0.247 141 D C 1.370 177.474 176.300 -0.327 0.000 1.227 141 D CA 0.884 54.360 54.000 -0.873 0.000 0.980 141 D CB 0.239 40.269 40.800 -1.283 0.000 1.106 141 D HN 0.623 nan 8.370 nan 0.000 0.493 142 G N 0.063 108.742 108.800 -0.202 0.000 2.175 142 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.244 142 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.244 142 G C 0.971 175.852 174.900 -0.030 0.000 0.982 142 G CA 0.494 45.554 45.100 -0.067 0.000 0.641 142 G HN 0.433 nan 8.290 nan 0.000 0.527 143 L N -0.067 121.131 121.223 -0.041 0.000 2.609 143 L HA 0.322 4.659 4.340 -0.004 0.000 0.230 143 L C 0.697 177.539 176.870 -0.047 0.000 1.087 143 L CA 0.157 54.974 54.840 -0.039 0.000 0.874 143 L CB 0.736 42.761 42.059 -0.056 0.000 1.114 143 L HN 0.106 nan 8.230 nan 0.000 0.488 144 V N 1.411 121.307 119.914 -0.030 0.000 2.394 144 V HA 0.306 4.424 4.120 -0.004 0.000 0.282 144 V C -2.071 174.034 176.094 0.019 0.000 1.031 144 V CA -1.616 60.620 62.300 -0.106 0.000 0.881 144 V CB 1.198 32.926 31.823 -0.157 0.000 0.982 144 V HN -0.031 nan 8.190 nan 0.000 0.451 145 P HA 0.161 nan 4.420 nan 0.000 0.268 145 P C -0.316 176.920 177.300 -0.108 0.000 1.208 145 P CA 0.005 63.185 63.100 0.134 0.000 0.777 145 P CB 0.633 32.453 31.700 0.201 0.000 0.875 146 E N 2.827 122.662 120.200 -0.609 0.000 2.235 146 E HA 0.201 4.548 4.350 -0.004 0.000 0.265 146 E C -1.642 174.595 176.600 -0.606 0.000 0.940 146 E CA -1.839 54.064 56.400 -0.828 0.000 0.819 146 E CB 1.044 29.620 29.700 -1.873 0.000 1.206 146 E HN 0.297 nan 8.360 nan 0.000 0.409 147 P HA -0.085 nan 4.420 nan 0.000 0.223 147 P C 0.917 178.211 177.300 -0.009 0.000 1.151 147 P CA 1.097 64.169 63.100 -0.047 0.000 0.787 147 P CB -0.059 31.717 31.700 0.126 0.000 0.788 148 F N -2.340 117.642 119.950 0.053 0.000 2.727 148 F HA 0.334 4.859 4.527 -0.003 0.000 0.302 148 F C 1.029 176.926 175.800 0.162 0.000 1.097 148 F CA -1.333 56.722 58.000 0.092 0.000 1.330 148 F CB -1.804 37.243 39.000 0.078 0.000 1.084 148 F HN -0.131 nan 8.300 nan 0.000 0.578 149 H N 1.447 120.465 119.070 -0.088 0.000 2.771 149 H HA 0.206 4.759 4.556 -0.005 0.000 0.364 149 H C 0.889 176.257 175.328 0.067 0.000 1.133 149 H CA -0.062 55.995 56.048 0.015 0.000 1.423 149 H CB 0.919 30.649 29.762 -0.053 0.000 1.425 149 H HN 0.240 nan 8.280 nan 0.000 0.606 150 T N -1.063 113.604 114.554 0.188 0.000 2.813 150 T HA 0.016 4.364 4.350 -0.004 0.000 0.297 150 T C 1.561 176.320 174.700 0.097 0.000 1.036 150 T CA -0.855 61.316 62.100 0.119 0.000 1.044 150 T CB 0.870 69.784 68.868 0.077 0.000 0.993 150 T HN 0.317 nan 8.240 nan 0.000 0.535 151 V N 1.393 121.351 119.914 0.074 0.000 2.407 151 V HA -0.158 3.959 4.120 -0.004 0.000 0.248 151 V C 2.545 178.670 176.094 0.052 0.000 1.055 151 V CA 2.052 64.389 62.300 0.061 0.000 1.049 151 V CB -0.783 31.062 31.823 0.038 0.000 0.662 151 V HN 0.910 nan 8.190 nan 0.000 0.455 152 D N -0.387 120.036 120.400 0.039 0.000 2.123 152 D HA -0.270 4.367 4.640 -0.004 0.000 0.196 152 D C 2.146 178.458 176.300 0.020 0.000 0.992 152 D CA 1.868 55.884 54.000 0.027 0.000 0.833 152 D CB -0.060 40.751 40.800 0.018 0.000 0.954 152 D HN 0.598 nan 8.370 nan 0.000 0.455 153 Q N 0.684 120.490 119.800 0.010 0.000 2.084 153 Q HA -0.137 4.200 4.340 -0.004 0.000 0.202 153 Q C 2.348 178.352 176.000 0.006 0.000 0.978 153 Q CA 1.018 56.804 55.803 -0.028 0.000 0.844 153 Q CB -0.056 28.628 28.738 -0.091 0.000 0.898 153 Q HN 0.282 nan 8.270 nan 0.000 0.426 154 I N 0.289 120.893 120.570 0.058 0.000 2.252 154 I HA -0.258 3.910 4.170 -0.004 0.000 0.245 154 I C 2.208 178.378 176.117 0.087 0.000 1.102 154 I CA 0.846 62.206 61.300 0.099 0.000 1.385 154 I CB -0.191 37.883 38.000 0.123 0.000 1.064 154 I HN 0.287 nan 8.210 nan 0.000 0.414 155 I N 0.986 121.597 120.570 0.069 0.000 2.163 155 I HA -0.335 3.832 4.170 -0.004 0.000 0.243 155 I C 2.072 178.224 176.117 0.057 0.000 1.085 155 I CA 1.931 63.270 61.300 0.065 0.000 1.347 155 I CB -0.544 37.486 38.000 0.050 0.000 1.044 155 I HN 0.310 nan 8.210 nan 0.000 0.408 156 N N 0.140 118.861 118.700 0.035 0.000 2.120 156 N HA -0.235 4.502 4.740 -0.004 0.000 0.188 156 N C 1.955 177.478 175.510 0.022 0.000 1.024 156 N CA 0.800 53.861 53.050 0.019 0.000 0.852 156 N CB -0.089 38.397 38.487 -0.001 0.000 1.003 156 N HN 0.139 nan 8.380 nan 0.000 0.424 157 R N 1.361 121.880 120.500 0.032 0.000 2.081 157 R HA -0.089 4.248 4.340 -0.004 0.000 0.235 157 R C 2.002 178.347 176.300 0.075 0.000 1.131 157 R CA 1.280 57.402 56.100 0.038 0.000 0.960 157 R CB -0.695 29.638 30.300 0.055 0.000 0.856 157 R HN 0.266 nan 8.270 nan 0.000 0.436 158 V N -0.880 119.112 119.914 0.130 0.000 2.667 158 V HA -0.043 4.074 4.120 -0.004 0.000 0.252 158 V C 1.876 178.082 176.094 0.186 0.000 1.065 158 V CA 1.969 64.410 62.300 0.236 0.000 1.083 158 V CB -0.879 31.124 31.823 0.300 0.000 0.692 158 V HN 0.293 nan 8.190 nan 0.000 0.468 159 N N 1.569 120.325 118.700 0.093 0.000 2.142 159 N HA -0.201 4.537 4.740 -0.004 0.000 0.186 159 N C 1.616 177.099 175.510 -0.046 0.000 1.023 159 N CA 1.846 54.908 53.050 0.019 0.000 0.852 159 N CB -0.411 38.088 38.487 0.019 0.000 0.998 159 N HN 0.666 nan 8.380 nan 0.000 0.424 160 D N -0.371 120.012 120.400 -0.028 0.000 2.097 160 D HA -0.059 4.578 4.640 -0.004 0.000 0.195 160 D C 1.801 178.050 176.300 -0.086 0.000 0.989 160 D CA 1.593 55.559 54.000 -0.056 0.000 0.827 160 D CB -0.461 40.313 40.800 -0.042 0.000 0.966 160 D HN 0.344 nan 8.370 nan 0.000 0.456 161 A N -0.602 122.181 122.820 -0.062 0.000 1.877 161 A HA 0.116 4.434 4.320 -0.004 0.000 0.216 161 A C 2.126 179.590 177.584 -0.199 0.000 1.186 161 A CA 2.006 53.992 52.037 -0.084 0.000 0.620 161 A CB -0.662 18.344 19.000 0.010 0.000 0.822 161 A HN 0.410 nan 8.150 nan 0.000 0.443 162 G N -2.373 106.193 108.800 -0.390 0.000 4.213 162 G HA2 0.429 4.387 3.960 -0.004 0.000 0.274 162 G HA3 0.429 4.387 3.960 -0.004 0.000 0.274 162 G C -0.087 174.281 174.900 -0.886 0.000 1.033 162 G CA 0.515 45.114 45.100 -0.836 0.000 0.822 162 G HN 0.395 nan 8.290 nan 0.000 0.432 163 E N -0.790 119.131 120.200 -0.465 0.000 2.637 163 E HA -0.202 4.145 4.350 -0.004 0.000 0.265 163 E C -0.587 175.886 176.600 -0.213 0.000 1.073 163 E CA 0.105 56.342 56.400 -0.271 0.000 0.778 163 E CB -1.609 27.967 29.700 -0.207 0.000 1.362 163 E HN 0.412 nan 8.360 nan 0.000 0.413 164 F N 1.671 121.620 119.950 -0.002 0.000 2.412 164 F HA 0.214 4.740 4.527 -0.001 0.000 0.348 164 F C 1.429 177.223 175.800 -0.011 0.000 1.102 164 F CA -0.771 57.228 58.000 -0.001 0.000 1.196 164 F CB 0.484 39.486 39.000 0.003 0.000 1.144 164 F HN -0.010 nan 8.300 nan 0.000 0.541 165 D N 0.993 121.497 120.400 0.173 0.000 2.511 165 D HA 0.104 4.741 4.640 -0.004 0.000 0.276 165 D C 0.888 177.208 176.300 0.034 0.000 1.220 165 D CA -0.434 53.609 54.000 0.072 0.000 1.077 165 D CB 0.084 40.907 40.800 0.037 0.000 1.126 165 D HN 0.683 nan 8.370 nan 0.000 0.583 166 E N -0.546 119.663 120.200 0.015 0.000 2.208 166 E HA -0.113 4.235 4.350 -0.004 0.000 0.193 166 E C 1.944 178.529 176.600 -0.026 0.000 0.988 166 E CA 0.634 57.044 56.400 0.016 0.000 0.828 166 E CB -0.349 29.369 29.700 0.030 0.000 0.763 166 E HN 0.458 nan 8.360 nan 0.000 0.478 167 L N 0.809 121.970 121.223 -0.103 0.000 2.072 167 L HA -0.074 4.263 4.340 -0.004 0.000 0.205 167 L C 2.415 178.916 176.870 -0.615 0.000 1.079 167 L CA 1.312 56.019 54.840 -0.222 0.000 0.752 167 L CB -0.390 41.540 42.059 -0.215 0.000 0.906 167 L HN 0.111 nan 8.230 nan 0.000 0.436 168 E N 0.270 120.092 120.200 -0.630 0.000 2.204 168 E HA -0.241 4.107 4.350 -0.004 0.000 0.195 168 E C 2.087 178.500 176.600 -0.311 0.000 0.990 168 E CA 0.862 56.843 56.400 -0.699 0.000 0.821 168 E CB -0.099 29.470 29.700 -0.218 0.000 0.750 168 E HN 0.258 nan 8.360 nan 0.000 0.477 169 L N 0.620 121.760 121.223 -0.140 0.000 2.042 169 L HA -0.175 4.163 4.340 -0.004 0.000 0.210 169 L C 2.133 179.038 176.870 0.059 0.000 1.076 169 L CA 1.459 56.281 54.840 -0.030 0.000 0.749 169 L CB -0.304 41.783 42.059 0.046 0.000 0.893 169 L HN -0.066 nan 8.230 nan 0.000 0.432 170 V N -0.428 119.566 119.914 0.133 0.000 2.407 170 V HA -0.257 3.861 4.120 -0.004 0.000 0.248 170 V C 2.406 178.701 176.094 0.335 0.000 1.055 170 V CA 1.671 64.164 62.300 0.323 0.000 1.049 170 V CB -0.911 31.179 31.823 0.444 0.000 0.662 170 V HN 0.337 nan 8.190 nan 0.000 0.455 171 F N 0.826 120.883 119.950 0.177 0.000 2.134 171 F HA -0.178 4.345 4.527 -0.007 0.000 0.299 171 F C 2.452 178.321 175.800 0.115 0.000 1.097 171 F CA 1.615 59.700 58.000 0.141 0.000 1.264 171 F CB -1.342 37.791 39.000 0.222 0.000 1.001 171 F HN 0.280 nan 8.300 nan 0.000 0.479 172 M N -1.262 118.466 119.600 0.213 0.000 2.394 172 M HA -0.014 4.463 4.480 -0.004 0.000 0.264 172 M C 1.589 177.868 176.300 -0.036 0.000 1.073 172 M CA 1.600 56.967 55.300 0.111 0.000 1.111 172 M CB -0.906 31.608 32.600 -0.144 0.000 1.401 172 M HN 0.096 nan 8.290 nan 0.000 0.448 173 L N 0.849 121.991 121.223 -0.134 0.000 2.622 173 L HA -0.001 4.336 4.340 -0.004 0.000 0.233 173 L C 2.119 178.647 176.870 -0.569 0.000 1.156 173 L CA 0.085 54.677 54.840 -0.413 0.000 0.866 173 L CB -0.474 41.477 42.059 -0.179 0.000 0.980 173 L HN 0.388 nan 8.230 nan 0.000 0.448 174 S N 0.381 115.898 115.700 -0.305 0.000 2.440 174 S HA -0.192 4.275 4.470 -0.004 0.000 0.238 174 S C 2.232 176.402 174.600 -0.716 0.000 1.010 174 S CA 1.082 58.991 58.200 -0.484 0.000 0.972 174 S CB -0.161 62.836 63.200 -0.338 0.000 0.774 174 S HN 0.566 nan 8.310 nan 0.000 0.501 175 A N 0.951 123.404 122.820 -0.611 0.000 2.076 175 A HA -0.154 4.164 4.320 -0.004 0.000 0.220 175 A C 1.528 178.850 177.584 -0.438 0.000 1.160 175 A CA 1.133 52.902 52.037 -0.447 0.000 0.653 175 A CB -0.830 18.091 19.000 -0.133 0.000 0.801 175 A HN 0.689 nan 8.150 nan 0.000 0.455 176 H N -1.354 117.122 119.070 -0.992 0.000 2.563 176 H HA 0.013 4.567 4.556 -0.004 0.000 0.272 176 H C 2.077 176.798 175.328 -1.012 0.000 1.005 176 H CA 0.432 55.730 56.048 -1.251 0.000 1.171 176 H CB 0.253 28.702 29.762 -2.189 0.000 1.351 176 H HN 0.561 nan 8.280 nan 0.000 0.602 177 S N 0.831 116.083 115.700 -0.746 0.000 2.515 177 S HA -0.051 4.417 4.470 -0.004 0.000 0.231 177 S C 0.930 175.351 174.600 -0.298 0.000 0.987 177 S CA 0.498 58.416 58.200 -0.469 0.000 0.936 177 S CB 0.031 62.847 63.200 -0.640 0.000 0.766 177 S HN 0.281 nan 8.310 nan 0.000 0.528 178 V N -0.583 119.164 119.914 -0.279 0.000 2.384 178 V HA 0.912 5.029 4.120 -0.004 0.000 0.257 178 V C -0.459 175.225 176.094 -0.683 0.000 0.969 178 V CA -0.314 61.798 62.300 -0.314 0.000 0.910 178 V CB -0.129 31.656 31.823 -0.063 0.000 1.150 178 V HN 0.311 nan 8.190 nan 0.000 0.481 179 A N 1.660 124.127 122.820 -0.589 0.000 2.605 179 A HA 1.042 5.359 4.320 -0.004 0.000 0.294 179 A C -0.608 176.882 177.584 -0.157 0.000 1.062 179 A CA -0.018 51.790 52.037 -0.381 0.000 0.682 179 A CB 1.596 20.561 19.000 -0.057 0.000 1.278 179 A HN 2.142 nan 8.150 nan 0.000 0.410 180 A N -0.013 122.740 122.820 -0.112 0.000 2.569 180 A HA 0.827 5.144 4.320 -0.004 0.000 0.290 180 A C -1.376 176.070 177.584 -0.229 0.000 1.136 180 A CA -0.533 51.391 52.037 -0.189 0.000 0.710 180 A CB 1.426 20.388 19.000 -0.064 0.000 1.303 180 A HN 1.655 nan 8.150 nan 0.000 0.413 181 V N 2.186 121.906 119.914 -0.323 0.000 2.357 181 V HA 0.306 4.423 4.120 -0.004 0.000 0.284 181 V C -0.039 175.979 176.094 -0.127 0.000 1.018 181 V CA -0.595 61.545 62.300 -0.267 0.000 0.841 181 V CB 1.268 32.851 31.823 -0.400 0.000 0.991 181 V HN 0.902 nan 8.190 nan 0.000 0.437 182 N N 1.855 120.516 118.700 -0.065 0.000 2.414 182 N HA 0.064 4.801 4.740 -0.004 0.000 0.177 182 N C 0.656 176.155 175.510 -0.018 0.000 1.062 182 N CA 0.491 53.523 53.050 -0.031 0.000 0.890 182 N CB 0.639 39.121 38.487 -0.008 0.000 1.070 182 N HN 0.649 nan 8.380 nan 0.000 0.454 183 D N -0.167 120.225 120.400 -0.013 0.000 2.469 183 D HA 0.154 4.792 4.640 -0.004 0.000 0.215 183 D C 1.339 177.653 176.300 0.023 0.000 1.154 183 D CA 0.068 54.071 54.000 0.005 0.000 0.832 183 D CB 1.295 42.096 40.800 0.001 0.000 1.008 183 D HN -0.072 nan 8.370 nan 0.000 0.506 184 V N 0.621 120.546 119.914 0.018 0.000 2.379 184 V HA -0.070 4.047 4.120 -0.004 0.000 0.243 184 V C 0.803 176.915 176.094 0.031 0.000 1.035 184 V CA 1.085 63.414 62.300 0.049 0.000 1.035 184 V CB 0.086 31.940 31.823 0.052 0.000 0.673 184 V HN 0.074 nan 8.190 nan 0.000 0.457 185 D N 0.734 121.137 120.400 0.005 0.000 2.359 185 D HA 0.168 4.805 4.640 -0.004 0.000 0.230 185 D C -1.618 174.679 176.300 -0.005 0.000 1.118 185 D CA -2.282 51.714 54.000 -0.007 0.000 0.844 185 D CB 1.898 42.691 40.800 -0.011 0.000 1.059 185 D HN 0.146 nan 8.370 nan 0.000 0.493 186 P HA -0.096 nan 4.420 nan 0.000 0.228 186 P C 0.997 178.295 177.300 -0.003 0.000 1.151 186 P CA 0.893 63.993 63.100 0.001 0.000 0.770 186 P CB 0.090 31.792 31.700 0.002 0.000 0.786 187 T N -3.919 110.629 114.554 -0.009 0.000 3.044 187 T HA 0.215 4.562 4.350 -0.004 0.000 0.250 187 T C 0.436 175.133 174.700 -0.006 0.000 1.081 187 T CA -0.239 61.856 62.100 -0.008 0.000 1.040 187 T CB -0.177 68.685 68.868 -0.011 0.000 0.962 187 T HN -0.016 nan 8.240 nan 0.000 0.506 188 V N 0.984 120.894 119.914 -0.008 0.000 2.752 188 V HA 0.456 4.574 4.120 -0.004 0.000 0.302 188 V C -1.985 174.100 176.094 -0.015 0.000 1.133 188 V CA -0.765 61.529 62.300 -0.009 0.000 0.919 188 V CB 2.257 34.076 31.823 -0.008 0.000 1.026 188 V HN 0.450 nan 8.190 nan 0.000 0.429 189 Q N 3.735 123.527 119.800 -0.013 0.000 2.226 189 Q HA 0.679 5.017 4.340 -0.004 0.000 0.256 189 Q C 0.775 176.761 176.000 -0.022 0.000 0.962 189 Q CA -0.169 55.623 55.803 -0.017 0.000 0.887 189 Q CB 1.857 30.591 28.738 -0.006 0.000 1.282 189 Q HN 1.595 nan 8.270 nan 0.000 0.449 190 G N 1.432 110.212 108.800 -0.035 0.000 2.142 190 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.225 190 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.225 190 G C -0.346 174.519 174.900 -0.058 0.000 1.015 190 G CA -0.438 44.643 45.100 -0.031 0.000 0.716 190 G HN 0.417 nan 8.290 nan 0.000 0.508 191 L N 0.964 122.127 121.223 -0.100 0.000 2.281 191 L HA 0.384 4.721 4.340 -0.004 0.000 0.285 191 L C -1.751 175.002 176.870 -0.194 0.000 1.074 191 L CA -2.059 52.713 54.840 -0.115 0.000 0.817 191 L CB 1.124 43.113 42.059 -0.117 0.000 1.168 191 L HN -0.060 nan 8.230 nan 0.000 0.434 192 P HA 0.101 nan 4.420 nan 0.000 0.274 192 P C 0.036 177.248 177.300 -0.147 0.000 1.237 192 P CA -0.243 62.774 63.100 -0.139 0.000 0.793 192 P CB 0.528 32.205 31.700 -0.038 0.000 0.977 193 F N 0.032 119.942 119.950 -0.066 0.000 2.512 193 F HA 0.031 4.555 4.527 -0.004 0.000 0.296 193 F C 1.194 177.048 175.800 0.089 0.000 1.110 193 F CA 1.206 59.215 58.000 0.015 0.000 1.446 193 F CB -0.107 38.862 39.000 -0.051 0.000 1.092 193 F HN 0.301 nan 8.300 nan 0.000 0.554 194 D N -2.478 118.037 120.400 0.191 0.000 2.610 194 D HA 0.147 4.785 4.640 -0.004 0.000 0.271 194 D C 0.518 176.853 176.300 0.057 0.000 1.174 194 D CA -0.245 53.828 54.000 0.122 0.000 0.949 194 D CB 0.704 41.561 40.800 0.095 0.000 1.430 194 D HN -0.145 nan 8.370 nan 0.000 0.467 195 S N -1.568 114.161 115.700 0.049 0.000 2.607 195 S HA 0.059 4.527 4.470 -0.004 0.000 0.224 195 S C 0.700 175.338 174.600 0.063 0.000 0.969 195 S CA 0.605 58.843 58.200 0.064 0.000 0.927 195 S CB -1.009 62.254 63.200 0.104 0.000 0.772 195 S HN 0.708 nan 8.310 nan 0.000 0.533 196 T N -0.820 113.754 114.554 0.033 0.000 3.514 196 T HA 0.424 4.772 4.350 -0.004 0.000 0.259 196 T C -1.958 172.744 174.700 0.003 0.000 1.466 196 T CA -1.357 60.761 62.100 0.030 0.000 1.562 196 T CB 1.236 70.119 68.868 0.025 0.000 0.924 196 T HN 0.081 nan 8.240 nan 0.000 0.678 197 P HA 0.095 nan 4.420 nan 0.000 0.234 197 P C 1.260 178.602 177.300 0.071 0.000 1.167 197 P CA 0.474 63.559 63.100 -0.024 0.000 0.763 197 P CB -0.208 31.482 31.700 -0.017 0.000 0.835 198 G N -0.494 108.363 108.800 0.095 0.000 3.337 198 G HA2 0.305 4.262 3.960 -0.004 0.000 0.246 198 G HA3 0.305 4.262 3.960 -0.004 0.000 0.246 198 G C 0.396 175.344 174.900 0.079 0.000 1.131 198 G CA -0.099 45.073 45.100 0.120 0.000 0.773 198 G HN 0.205 nan 8.290 nan 0.000 0.544 199 I N 0.380 120.983 120.570 0.054 0.000 2.447 199 I HA 0.312 4.479 4.170 -0.004 0.000 0.287 199 I C -1.202 174.941 176.117 0.043 0.000 1.023 199 I CA -1.089 60.244 61.300 0.055 0.000 1.083 199 I CB 2.386 40.409 38.000 0.037 0.000 1.245 199 I HN -0.060 nan 8.210 nan 0.000 0.434 200 F N 7.951 127.871 119.950 -0.051 0.000 2.439 200 F HA 0.262 4.786 4.527 -0.004 0.000 0.356 200 F C -0.050 175.746 175.800 -0.007 0.000 1.161 200 F CA 0.031 57.976 58.000 -0.092 0.000 1.151 200 F CB -0.160 38.770 39.000 -0.116 0.000 1.222 200 F HN 0.573 nan 8.300 nan 0.000 0.558 201 D N 1.271 121.397 120.400 -0.456 0.000 2.812 201 D HA 0.236 4.873 4.640 -0.004 0.000 0.318 201 D C -0.542 175.525 176.300 -0.388 0.000 1.234 201 D CA -0.773 53.039 54.000 -0.314 0.000 0.989 201 D CB 0.981 41.539 40.800 -0.402 0.000 1.442 201 D HN 0.058 nan 8.370 nan 0.000 0.537 202 S N -0.718 114.752 115.700 -0.383 0.000 2.614 202 S HA 0.009 4.476 4.470 -0.004 0.000 0.230 202 S C 1.097 175.587 174.600 -0.182 0.000 0.952 202 S CA -0.284 57.857 58.200 -0.100 0.000 0.949 202 S CB -0.058 63.186 63.200 0.073 0.000 0.786 202 S HN 0.293 nan 8.310 nan 0.000 0.478 203 Q N 0.335 119.932 119.800 -0.338 0.000 2.226 203 Q HA -0.043 4.294 4.340 -0.004 0.000 0.204 203 Q C 1.564 177.482 176.000 -0.136 0.000 0.975 203 Q CA 0.981 56.603 55.803 -0.302 0.000 0.866 203 Q CB -0.469 28.067 28.738 -0.335 0.000 0.915 203 Q HN 0.673 nan 8.270 nan 0.000 0.440 204 F N 0.362 120.121 119.950 -0.317 0.000 2.171 204 F HA -0.200 4.324 4.527 -0.005 0.000 0.300 204 F C 1.535 177.144 175.800 -0.319 0.000 1.090 204 F CA 1.108 58.889 58.000 -0.364 0.000 1.293 204 F CB -0.279 38.328 39.000 -0.655 0.000 1.013 204 F HN -0.056 nan 8.300 nan 0.000 0.486 205 F N -0.595 119.161 119.950 -0.323 0.000 2.293 205 F HA -0.057 4.467 4.527 -0.005 0.000 0.297 205 F C 2.283 178.098 175.800 0.025 0.000 1.089 205 F CA 0.992 58.792 58.000 -0.333 0.000 1.377 205 F CB -1.082 37.696 39.000 -0.371 0.000 1.051 205 F HN -0.199 nan 8.300 nan 0.000 0.511 206 V N -0.032 119.976 119.914 0.158 0.000 2.283 206 V HA -0.233 3.885 4.120 -0.004 0.000 0.243 206 V C 2.038 178.237 176.094 0.175 0.000 1.039 206 V CA 1.937 64.387 62.300 0.250 0.000 1.016 206 V CB -0.536 31.320 31.823 0.055 0.000 0.650 206 V HN 0.270 nan 8.190 nan 0.000 0.449 207 E N 0.306 120.540 120.200 0.056 0.000 2.208 207 E HA -0.135 4.212 4.350 -0.004 0.000 0.193 207 E C 2.180 178.801 176.600 0.034 0.000 0.988 207 E CA 1.453 57.883 56.400 0.049 0.000 0.828 207 E CB -0.194 29.528 29.700 0.036 0.000 0.763 207 E HN 0.804 nan 8.360 nan 0.000 0.478 208 T N -1.235 113.316 114.554 -0.006 0.000 3.035 208 T HA -0.120 4.227 4.350 -0.004 0.000 0.268 208 T C 1.843 176.549 174.700 0.011 0.000 1.109 208 T CA 0.667 62.766 62.100 -0.002 0.000 1.119 208 T CB 0.075 68.898 68.868 -0.076 0.000 0.900 208 T HN -0.066 nan 8.240 nan 0.000 0.503 209 Q N 0.208 120.048 119.800 0.066 0.000 2.432 209 Q HA 0.354 4.692 4.340 -0.004 0.000 0.205 209 Q C 0.415 176.372 176.000 -0.071 0.000 0.945 209 Q CA 0.099 55.906 55.803 0.007 0.000 0.924 209 Q CB -0.423 28.393 28.738 0.130 0.000 1.016 209 Q HN 0.604 nan 8.270 nan 0.000 0.503 210 L N 1.036 122.237 121.223 -0.037 0.000 2.464 210 L HA 0.230 4.567 4.340 -0.004 0.000 0.264 210 L C 0.649 177.491 176.870 -0.047 0.000 1.199 210 L CA -0.515 54.286 54.840 -0.064 0.000 0.818 210 L CB 0.428 42.469 42.059 -0.030 0.000 1.102 210 L HN 0.090 nan 8.230 nan 0.000 0.473 211 R N 0.716 121.177 120.500 -0.066 0.000 2.537 211 R HA 0.181 4.518 4.340 -0.004 0.000 0.280 211 R C 0.040 176.317 176.300 -0.039 0.000 1.058 211 R CA -0.116 55.959 56.100 -0.043 0.000 1.057 211 R CB 0.659 30.923 30.300 -0.060 0.000 0.973 211 R HN 0.792 nan 8.270 nan 0.000 0.438 212 G N 1.328 110.107 108.800 -0.034 0.000 2.403 212 G HA2 0.163 4.120 3.960 -0.004 0.000 0.259 212 G HA3 0.163 4.120 3.960 -0.004 0.000 0.259 212 G C 0.727 175.555 174.900 -0.119 0.000 1.244 212 G CA -0.142 44.905 45.100 -0.088 0.000 0.849 212 G HN 0.815 nan 8.290 nan 0.000 0.532 213 T N -1.563 112.915 114.554 -0.127 0.000 2.955 213 T HA 0.615 4.963 4.350 -0.004 0.000 0.251 213 T C 0.725 175.339 174.700 -0.143 0.000 1.002 213 T CA 0.846 62.878 62.100 -0.114 0.000 0.970 213 T CB 0.417 69.241 68.868 -0.074 0.000 1.091 213 T HN 1.469 nan 8.240 nan 0.000 0.495 214 A N 0.328 123.034 122.820 -0.190 0.000 2.586 214 A HA 0.662 4.979 4.320 -0.004 0.000 0.290 214 A C -1.888 175.533 177.584 -0.272 0.000 1.086 214 A CA -1.042 50.878 52.037 -0.195 0.000 0.665 214 A CB 0.303 19.271 19.000 -0.054 0.000 1.279 214 A HN 0.193 nan 8.150 nan 0.000 0.423 215 F N 1.312 121.256 119.950 -0.011 0.000 2.396 215 F HA 0.436 4.961 4.527 -0.005 0.000 0.343 215 F C -0.727 175.067 175.800 -0.010 0.000 1.104 215 F CA -1.253 56.740 58.000 -0.011 0.000 1.161 215 F CB 0.916 39.910 39.000 -0.011 0.000 1.146 215 F HN 0.454 nan 8.300 nan 0.000 0.522 216 P HA 0.047 nan 4.420 nan 0.000 0.225 216 P C 0.623 177.967 177.300 0.073 0.000 1.156 216 P CA 1.068 64.216 63.100 0.081 0.000 0.787 216 P CB 0.532 32.261 31.700 0.049 0.000 0.802 217 G N 0.077 108.931 108.800 0.089 0.000 3.088 217 G HA2 0.303 4.260 3.960 -0.004 0.000 0.197 217 G HA3 0.303 4.260 3.960 -0.004 0.000 0.197 217 G C -0.387 174.532 174.900 0.031 0.000 1.611 217 G CA 0.307 45.434 45.100 0.044 0.000 0.771 217 G HN 0.324 nan 8.290 nan 0.000 0.789 218 S N -0.463 115.224 115.700 -0.022 0.000 2.652 218 S HA 0.698 5.166 4.470 -0.004 0.000 0.270 218 S C 0.311 174.755 174.600 -0.261 0.000 1.243 218 S CA 0.165 58.310 58.200 -0.091 0.000 0.999 218 S CB 1.417 64.563 63.200 -0.089 0.000 0.973 218 S HN 1.026 nan 8.310 nan 0.000 0.544 219 G N -1.430 107.124 108.800 -0.410 0.000 2.552 219 G HA2 0.575 4.532 3.960 -0.004 0.000 0.324 219 G HA3 0.575 4.532 3.960 -0.004 0.000 0.324 219 G C 0.734 175.265 174.900 -0.615 0.000 1.217 219 G CA -0.624 43.879 45.100 -0.995 0.000 0.989 219 G HN 1.992 nan 8.290 nan 0.000 0.490 220 G N -0.612 107.802 108.800 -0.644 0.000 2.147 220 G HA2 -0.262 3.695 3.960 -0.004 0.000 0.244 220 G HA3 -0.262 3.695 3.960 -0.004 0.000 0.244 220 G C 0.181 174.965 174.900 -0.193 0.000 1.005 220 G CA 0.105 45.033 45.100 -0.286 0.000 0.713 220 G HN 0.674 nan 8.290 nan 0.000 0.515 221 N N 0.620 119.198 118.700 -0.204 0.000 2.472 221 N HA 0.280 5.018 4.740 -0.004 0.000 0.277 221 N C 0.444 175.950 175.510 -0.006 0.000 1.081 221 N CA -0.210 52.794 53.050 -0.078 0.000 0.973 221 N CB 1.121 39.577 38.487 -0.052 0.000 1.105 221 N HN 0.629 nan 8.380 nan 0.000 0.470 222 Q N 0.702 120.506 119.800 0.006 0.000 2.263 222 Q HA 0.169 4.507 4.340 -0.004 0.000 0.289 222 Q C 0.830 176.940 176.000 0.182 0.000 1.061 222 Q CA 0.927 56.746 55.803 0.025 0.000 0.927 222 Q CB 0.047 28.723 28.738 -0.103 0.000 1.154 222 Q HN 0.896 nan 8.270 nan 0.000 0.378 223 G N 3.027 111.967 108.800 0.234 0.000 2.194 223 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.236 223 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.236 223 G C -0.120 174.918 174.900 0.229 0.000 0.987 223 G CA 0.177 45.468 45.100 0.318 0.000 0.635 223 G HN 0.641 nan 8.290 nan 0.000 0.520 224 E N 0.199 120.515 120.200 0.193 0.000 2.191 224 E HA 0.641 4.988 4.350 -0.004 0.000 0.274 224 E C 0.330 177.094 176.600 0.273 0.000 0.948 224 E CA -0.327 56.203 56.400 0.216 0.000 0.802 224 E CB 2.191 32.004 29.700 0.188 0.000 1.137 224 E HN 0.731 nan 8.360 nan 0.000 0.397 225 V N -0.010 120.032 119.914 0.214 0.000 3.155 225 V HA 0.528 4.646 4.120 -0.004 0.000 0.313 225 V C -0.173 175.822 176.094 -0.165 0.000 1.162 225 V CA -1.029 61.304 62.300 0.055 0.000 1.048 225 V CB 1.479 33.173 31.823 -0.215 0.000 1.092 225 V HN 0.721 nan 8.190 nan 0.000 0.447 226 E N 1.298 121.168 120.200 -0.550 0.000 2.404 226 E HA 0.411 4.759 4.350 -0.004 0.000 0.261 226 E C 0.011 176.440 176.600 -0.285 0.000 1.074 226 E CA 0.248 56.227 56.400 -0.702 0.000 0.917 226 E CB 1.122 30.442 29.700 -0.634 0.000 0.965 226 E HN 0.960 nan 8.360 nan 0.000 0.433 227 S N 1.443 117.023 115.700 -0.201 0.000 2.739 227 S HA 0.462 4.929 4.470 -0.004 0.000 0.306 227 S C -2.183 172.377 174.600 -0.066 0.000 1.115 227 S CA -1.295 56.864 58.200 -0.068 0.000 0.985 227 S CB 2.050 65.244 63.200 -0.011 0.000 1.133 227 S HN 0.313 nan 8.310 nan 0.000 0.541 228 P HA 0.384 nan 4.420 nan 0.000 0.264 228 P C -0.413 176.880 177.300 -0.012 0.000 1.259 228 P CA 0.080 63.166 63.100 -0.025 0.000 0.841 228 P CB 0.161 31.856 31.700 -0.007 0.000 1.232 229 L N 0.690 121.913 121.223 0.000 0.000 2.409 229 L HA 0.519 4.856 4.340 -0.004 0.000 0.262 229 L C -2.712 174.164 176.870 0.009 0.000 0.992 229 L CA -2.921 51.926 54.840 0.011 0.000 0.817 229 L CB 2.686 44.764 42.059 0.031 0.000 1.350 229 L HN -0.353 nan 8.230 nan 0.000 0.411 230 P HA 0.145 nan 4.420 nan 0.000 0.271 230 P C 0.759 178.068 177.300 0.014 0.000 1.216 230 P CA 0.576 63.684 63.100 0.012 0.000 0.771 230 P CB 1.039 32.746 31.700 0.011 0.000 0.864 231 G N 1.482 110.290 108.800 0.013 0.000 2.253 231 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.251 231 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.251 231 G C 0.142 175.041 174.900 -0.001 0.000 0.998 231 G CA 0.290 45.394 45.100 0.007 0.000 0.621 231 G HN 0.691 nan 8.290 nan 0.000 0.524 232 E N 0.179 120.383 120.200 0.007 0.000 2.231 232 E HA 0.687 5.034 4.350 -0.004 0.000 0.277 232 E C -0.138 176.461 176.600 -0.002 0.000 0.999 232 E CA -0.924 55.479 56.400 0.005 0.000 0.827 232 E CB 1.029 30.749 29.700 0.034 0.000 1.101 232 E HN 0.379 nan 8.360 nan 0.000 0.393 233 I N 3.046 123.592 120.570 -0.041 0.000 2.707 233 I HA 0.472 4.639 4.170 -0.004 0.000 0.309 233 I C -0.806 175.347 176.117 0.059 0.000 1.001 233 I CA -0.945 60.337 61.300 -0.029 0.000 1.129 233 I CB 1.216 39.132 38.000 -0.140 0.000 1.308 233 I HN 0.556 nan 8.210 nan 0.000 0.466 234 R N 7.244 127.815 120.500 0.118 0.000 2.574 234 R HA 0.533 4.870 4.340 -0.004 0.000 0.288 234 R C -1.311 175.131 176.300 0.236 0.000 1.004 234 R CA -0.669 55.565 56.100 0.223 0.000 0.895 234 R CB 1.548 31.942 30.300 0.157 0.000 1.191 234 R HN 0.693 nan 8.270 nan 0.000 0.444 235 I N 0.529 121.307 120.570 0.348 0.000 2.566 235 I HA 0.284 4.451 4.170 -0.004 0.000 0.303 235 I C 1.046 177.313 176.117 0.251 0.000 0.983 235 I CA -0.784 60.697 61.300 0.301 0.000 1.235 235 I CB 1.901 40.125 38.000 0.374 0.000 1.386 235 I HN 0.756 nan 8.210 nan 0.000 0.494 236 Q N 2.452 122.376 119.800 0.208 0.000 2.170 236 Q HA -0.169 4.169 4.340 -0.004 0.000 0.203 236 Q C 1.957 178.072 176.000 0.191 0.000 0.976 236 Q CA 2.411 58.323 55.803 0.181 0.000 0.858 236 Q CB 0.124 28.966 28.738 0.172 0.000 0.907 236 Q HN 0.991 nan 8.270 nan 0.000 0.433 237 S N 0.332 116.139 115.700 0.179 0.000 2.355 237 S HA -0.152 4.315 4.470 -0.004 0.000 0.222 237 S C 1.413 176.084 174.600 0.119 0.000 1.031 237 S CA 1.254 59.539 58.200 0.142 0.000 0.993 237 S CB -0.355 62.925 63.200 0.133 0.000 0.859 237 S HN 0.352 nan 8.310 nan 0.000 0.453 238 D N 1.137 121.651 120.400 0.191 0.000 2.097 238 D HA -0.097 4.540 4.640 -0.004 0.000 0.195 238 D C 1.821 178.048 176.300 -0.120 0.000 0.989 238 D CA 1.652 55.756 54.000 0.174 0.000 0.827 238 D CB -0.781 40.270 40.800 0.418 0.000 0.966 238 D HN 0.694 nan 8.370 nan 0.000 0.456 239 H N 0.148 119.177 119.070 -0.069 0.000 2.319 239 H HA -0.131 4.423 4.556 -0.004 0.000 0.299 239 H C 1.948 177.153 175.328 -0.205 0.000 1.092 239 H CA 3.041 59.008 56.048 -0.134 0.000 1.302 239 H CB -0.146 29.596 29.762 -0.034 0.000 1.373 239 H HN 0.184 nan 8.280 nan 0.000 0.497 240 T N -1.908 112.598 114.554 -0.079 0.000 2.942 240 T HA -0.029 4.318 4.350 -0.004 0.000 0.265 240 T C 2.171 176.737 174.700 -0.224 0.000 1.062 240 T CA 1.180 63.206 62.100 -0.124 0.000 1.139 240 T CB -0.380 68.507 68.868 0.033 0.000 0.883 240 T HN 0.372 nan 8.240 nan 0.000 0.468 241 I N 1.739 122.145 120.570 -0.273 0.000 2.439 241 I HA 0.031 4.198 4.170 -0.004 0.000 0.251 241 I C 3.026 178.781 176.117 -0.603 0.000 1.139 241 I CA 0.936 62.059 61.300 -0.294 0.000 1.438 241 I CB -0.409 37.514 38.000 -0.129 0.000 1.085 241 I HN 0.318 nan 8.210 nan 0.000 0.427 242 A N 0.515 122.646 122.820 -1.148 0.000 2.119 242 A HA -0.060 4.258 4.320 -0.004 0.000 0.217 242 A C 2.234 179.466 177.584 -0.587 0.000 1.153 242 A CA 1.118 52.330 52.037 -1.375 0.000 0.692 242 A CB -0.334 17.744 19.000 -1.537 0.000 0.799 242 A HN 0.355 nan 8.150 nan 0.000 0.458 243 R N -0.793 119.439 120.500 -0.447 0.000 2.404 243 R HA 0.100 4.438 4.340 -0.004 0.000 0.237 243 R C -0.122 176.081 176.300 -0.163 0.000 0.907 243 R CA -0.164 55.772 56.100 -0.273 0.000 1.063 243 R CB 0.369 30.476 30.300 -0.322 0.000 1.134 243 R HN 0.425 nan 8.270 nan 0.000 0.529 244 D N 0.703 121.015 120.400 -0.146 0.000 2.424 244 D HA -0.048 4.589 4.640 -0.004 0.000 0.244 244 D C 0.934 177.210 176.300 -0.040 0.000 1.134 244 D CA 0.268 54.224 54.000 -0.072 0.000 0.881 244 D CB 1.351 42.119 40.800 -0.052 0.000 1.191 244 D HN 0.128 nan 8.370 nan 0.000 0.445 245 S N 4.039 119.727 115.700 -0.021 0.000 2.442 245 S HA -0.156 4.312 4.470 -0.004 0.000 0.236 245 S C 1.653 176.257 174.600 0.007 0.000 1.007 245 S CA 0.601 58.798 58.200 -0.006 0.000 0.965 245 S CB -0.007 63.191 63.200 -0.004 0.000 0.773 245 S HN 0.533 nan 8.310 nan 0.000 0.504 246 R N 0.997 121.503 120.500 0.010 0.000 2.115 246 R HA 0.016 4.354 4.340 -0.004 0.000 0.226 246 R C 2.010 178.333 176.300 0.039 0.000 1.100 246 R CA 1.645 57.757 56.100 0.021 0.000 0.980 246 R CB -0.332 29.981 30.300 0.022 0.000 0.875 246 R HN 0.768 nan 8.270 nan 0.000 0.445 247 T N -4.076 110.508 114.554 0.050 0.000 3.004 247 T HA 0.340 4.687 4.350 -0.004 0.000 0.266 247 T C 1.698 176.485 174.700 0.145 0.000 0.986 247 T CA 0.202 62.367 62.100 0.108 0.000 0.902 247 T CB 0.746 69.692 68.868 0.129 0.000 1.118 247 T HN 0.098 nan 8.240 nan 0.000 0.522 248 A N 1.025 123.889 122.820 0.073 0.000 1.902 248 A HA -0.020 4.297 4.320 -0.004 0.000 0.217 248 A C 2.457 180.128 177.584 0.146 0.000 1.181 248 A CA 1.498 53.585 52.037 0.084 0.000 0.623 248 A CB -1.362 17.644 19.000 0.010 0.000 0.818 248 A HN 0.667 nan 8.150 nan 0.000 0.443 249 c N -1.302 117.352 118.600 0.090 0.000 2.450 249 c HA 0.026 4.593 4.570 -0.004 0.000 0.279 249 c C 2.633 176.748 174.090 0.042 0.000 1.335 249 c CA 1.133 57.498 56.329 0.059 0.000 1.749 249 c CB -0.851 41.671 42.510 0.021 0.000 1.963 249 c HN 0.745 nan 8.230 nan 0.000 0.501 250 E N 0.195 120.441 120.200 0.078 0.000 2.072 250 E HA -0.168 4.179 4.350 -0.004 0.000 0.191 250 E C 2.002 178.651 176.600 0.081 0.000 0.985 250 E CA 1.099 57.525 56.400 0.043 0.000 0.801 250 E CB -0.384 29.399 29.700 0.139 0.000 0.750 250 E HN 0.729 nan 8.360 nan 0.000 0.452 251 W N 1.284 122.622 121.300 0.062 0.000 2.335 251 W HA -0.220 4.437 4.660 -0.005 0.000 0.311 251 W C 2.002 178.538 176.519 0.028 0.000 1.213 251 W CA 1.958 59.391 57.345 0.147 0.000 1.274 251 W CB -0.398 29.181 29.460 0.199 0.000 1.148 251 W HN 0.255 nan 8.180 nan 0.000 0.498 252 Q N 0.388 120.345 119.800 0.263 0.000 2.224 252 Q HA -0.171 4.166 4.340 -0.004 0.000 0.203 252 Q C 2.387 178.295 176.000 -0.153 0.000 0.970 252 Q CA 1.948 57.806 55.803 0.092 0.000 0.865 252 Q CB -0.203 28.603 28.738 0.112 0.000 0.922 252 Q HN 0.237 nan 8.270 nan 0.000 0.445 253 S N -0.602 114.941 115.700 -0.262 0.000 2.440 253 S HA -0.137 4.330 4.470 -0.004 0.000 0.238 253 S C 1.349 175.625 174.600 -0.540 0.000 1.010 253 S CA 0.805 58.751 58.200 -0.424 0.000 0.972 253 S CB -0.435 62.452 63.200 -0.522 0.000 0.774 253 S HN 0.396 nan 8.310 nan 0.000 0.501 254 F N 1.905 121.612 119.950 -0.406 0.000 2.615 254 F HA 0.321 4.845 4.527 -0.006 0.000 0.297 254 F C 0.985 176.645 175.800 -0.233 0.000 1.124 254 F CA -0.535 57.209 58.000 -0.427 0.000 1.451 254 F CB -0.437 37.983 39.000 -0.966 0.000 1.103 254 F HN -0.023 nan 8.300 nan 0.000 0.569 255 V N 1.455 121.302 119.914 -0.111 0.000 2.540 255 V HA -0.084 4.033 4.120 -0.004 0.000 0.297 255 V C 1.094 177.131 176.094 -0.095 0.000 1.024 255 V CA 0.133 62.356 62.300 -0.127 0.000 1.105 255 V CB -0.171 31.440 31.823 -0.353 0.000 0.938 255 V HN 0.552 nan 8.190 nan 0.000 0.482 256 N N 2.672 121.397 118.700 0.041 0.000 2.708 256 N HA -0.211 4.526 4.740 -0.004 0.000 0.249 256 N C 0.082 175.633 175.510 0.069 0.000 1.097 256 N CA 0.601 53.736 53.050 0.142 0.000 0.710 256 N CB -0.419 38.055 38.487 -0.021 0.000 1.032 256 N HN 0.797 nan 8.380 nan 0.000 0.551 257 N N 0.948 119.687 118.700 0.065 0.000 2.725 257 N HA 0.118 4.855 4.740 -0.004 0.000 0.248 257 N C 0.448 175.850 175.510 -0.180 0.000 1.402 257 N CA -0.318 52.670 53.050 -0.103 0.000 0.766 257 N CB 0.873 39.284 38.487 -0.127 0.000 1.223 257 N HN 0.322 nan 8.380 nan 0.000 0.515 258 Q N 0.451 119.911 119.800 -0.567 0.000 2.084 258 Q HA -0.144 4.193 4.340 -0.004 0.000 0.202 258 Q C 1.361 177.189 176.000 -0.286 0.000 0.978 258 Q CA 2.190 57.534 55.803 -0.765 0.000 0.844 258 Q CB 0.237 28.198 28.738 -1.297 0.000 0.898 258 Q HN 0.601 nan 8.270 nan 0.000 0.426 259 S N 0.172 115.738 115.700 -0.223 0.000 2.368 259 S HA -0.196 4.271 4.470 -0.004 0.000 0.225 259 S C 1.892 176.450 174.600 -0.071 0.000 1.030 259 S CA 1.315 59.441 58.200 -0.124 0.000 0.999 259 S CB -0.337 62.793 63.200 -0.115 0.000 0.844 259 S HN 0.364 nan 8.310 nan 0.000 0.459 260 K N 0.668 121.022 120.400 -0.077 0.000 2.057 260 K HA -0.030 4.287 4.320 -0.004 0.000 0.206 260 K C 2.223 178.906 176.600 0.138 0.000 1.050 260 K CA 1.225 57.479 56.287 -0.055 0.000 0.935 260 K CB -0.358 32.032 32.500 -0.184 0.000 0.715 260 K HN 0.369 nan 8.250 nan 0.000 0.439 261 L N 0.993 122.361 121.223 0.243 0.000 1.989 261 L HA -0.177 4.161 4.340 -0.004 0.000 0.211 261 L C 2.038 179.043 176.870 0.224 0.000 1.071 261 L CA 1.535 56.523 54.840 0.248 0.000 0.749 261 L CB -0.465 41.685 42.059 0.152 0.000 0.890 261 L HN -0.007 nan 8.230 nan 0.000 0.431 262 V N -0.111 119.915 119.914 0.188 0.000 2.307 262 V HA -0.265 3.853 4.120 -0.004 0.000 0.245 262 V C 2.276 178.441 176.094 0.119 0.000 1.045 262 V CA 1.980 64.394 62.300 0.189 0.000 1.024 262 V CB -0.754 31.125 31.823 0.093 0.000 0.651 262 V HN 0.475 nan 8.190 nan 0.000 0.449 263 D N -0.034 120.397 120.400 0.052 0.000 2.097 263 D HA -0.150 4.487 4.640 -0.004 0.000 0.195 263 D C 1.928 178.235 176.300 0.012 0.000 0.989 263 D CA 1.376 55.385 54.000 0.014 0.000 0.827 263 D CB -0.357 40.417 40.800 -0.043 0.000 0.966 263 D HN 0.394 nan 8.370 nan 0.000 0.456 264 D N -0.562 119.806 120.400 -0.054 0.000 2.144 264 D HA -0.107 4.530 4.640 -0.004 0.000 0.200 264 D C 1.763 178.102 176.300 0.065 0.000 0.978 264 D CA 0.357 54.212 54.000 -0.241 0.000 0.833 264 D CB -0.324 40.055 40.800 -0.701 0.000 0.961 264 D HN 0.159 nan 8.370 nan 0.000 0.470 265 F N 1.429 121.390 119.950 0.018 0.000 2.259 265 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 265 F C 2.387 178.226 175.800 0.066 0.000 1.088 265 F CA 0.991 59.036 58.000 0.076 0.000 1.358 265 F CB -0.118 38.959 39.000 0.128 0.000 1.040 265 F HN -0.130 nan 8.300 nan 0.000 0.505 266 Q N -0.445 119.375 119.800 0.033 0.000 2.061 266 Q HA -0.290 4.047 4.340 -0.004 0.000 0.204 266 Q C 2.329 178.328 176.000 -0.001 0.000 0.984 266 Q CA 2.341 58.120 55.803 -0.040 0.000 0.846 266 Q CB -0.627 28.131 28.738 0.032 0.000 0.902 266 Q HN 0.492 nan 8.270 nan 0.000 0.421 267 F N 0.540 120.457 119.950 -0.055 0.000 2.075 267 F HA -0.225 4.296 4.527 -0.010 0.000 0.297 267 F C 1.931 177.719 175.800 -0.021 0.000 1.113 267 F CA 1.448 59.441 58.000 -0.013 0.000 1.218 267 F CB -0.423 38.586 39.000 0.015 0.000 0.984 267 F HN 0.180 nan 8.300 nan 0.000 0.472 268 I N -0.380 120.067 120.570 -0.206 0.000 2.546 268 I HA -0.168 3.999 4.170 -0.004 0.000 0.255 268 I C 2.116 177.988 176.117 -0.409 0.000 1.163 268 I CA 1.055 62.137 61.300 -0.363 0.000 1.457 268 I CB -0.844 37.142 38.000 -0.023 0.000 1.092 268 I HN 0.294 nan 8.210 nan 0.000 0.434 269 F N 0.121 119.682 119.950 -0.648 0.000 2.113 269 F HA -0.218 4.307 4.527 -0.003 0.000 0.297 269 F C 2.175 177.778 175.800 -0.329 0.000 1.103 269 F CA 1.639 59.291 58.000 -0.580 0.000 1.248 269 F CB -0.402 38.111 39.000 -0.813 0.000 0.999 269 F HN 0.127 nan 8.300 nan 0.000 0.475 270 L N 1.029 122.168 121.223 -0.140 0.000 2.042 270 L HA -0.089 4.248 4.340 -0.004 0.000 0.210 270 L C 2.413 179.104 176.870 -0.300 0.000 1.076 270 L CA 2.159 56.892 54.840 -0.177 0.000 0.749 270 L CB -1.480 40.517 42.059 -0.103 0.000 0.893 270 L HN 0.177 nan 8.230 nan 0.000 0.432 271 A N -0.638 121.971 122.820 -0.351 0.000 1.933 271 A HA -0.165 4.153 4.320 -0.004 0.000 0.218 271 A C 2.287 179.810 177.584 -0.101 0.000 1.175 271 A CA 1.915 53.815 52.037 -0.230 0.000 0.628 271 A CB -0.876 17.980 19.000 -0.241 0.000 0.814 271 A HN 0.515 nan 8.150 nan 0.000 0.444 272 L N -0.060 121.054 121.223 -0.182 0.000 2.046 272 L HA -0.168 4.169 4.340 -0.004 0.000 0.208 272 L C 2.934 179.698 176.870 -0.176 0.000 1.077 272 L CA 1.827 56.599 54.840 -0.114 0.000 0.747 272 L CB -0.779 41.160 42.059 -0.199 0.000 0.896 272 L HN 0.663 nan 8.230 nan 0.000 0.432 273 T N -3.824 110.535 114.554 -0.325 0.000 3.072 273 T HA -0.162 4.185 4.350 -0.004 0.000 0.266 273 T C 1.487 176.097 174.700 -0.150 0.000 1.127 273 T CA 0.755 62.703 62.100 -0.253 0.000 1.107 273 T CB -0.089 68.607 68.868 -0.288 0.000 0.910 273 T HN 0.415 nan 8.240 nan 0.000 0.513 274 Q N 0.195 119.900 119.800 -0.159 0.000 2.247 274 Q HA 0.382 4.719 4.340 -0.004 0.000 0.204 274 Q C -0.102 175.840 176.000 -0.097 0.000 0.872 274 Q CA -0.301 55.416 55.803 -0.144 0.000 0.951 274 Q CB 0.248 28.859 28.738 -0.212 0.000 1.099 274 Q HN 0.524 nan 8.270 nan 0.000 0.501 275 L N 0.552 121.734 121.223 -0.069 0.000 2.462 275 L HA 0.094 4.432 4.340 -0.004 0.000 0.272 275 L C 1.176 178.016 176.870 -0.050 0.000 1.166 275 L CA 0.730 55.535 54.840 -0.057 0.000 0.880 275 L CB 0.351 42.394 42.059 -0.026 0.000 1.142 275 L HN 0.444 nan 8.230 nan 0.000 0.473 276 G N 1.609 110.373 108.800 -0.060 0.000 2.175 276 G HA2 -0.182 3.775 3.960 -0.004 0.000 0.244 276 G HA3 -0.182 3.775 3.960 -0.004 0.000 0.244 276 G C 0.155 175.038 174.900 -0.027 0.000 0.982 276 G CA -0.400 44.677 45.100 -0.040 0.000 0.641 276 G HN 0.504 nan 8.290 nan 0.000 0.527 277 Q N 0.094 119.869 119.800 -0.043 0.000 2.378 277 Q HA 0.568 4.906 4.340 -0.004 0.000 0.276 277 Q C -1.313 174.657 176.000 -0.051 0.000 1.083 277 Q CA -0.753 55.027 55.803 -0.038 0.000 0.856 277 Q CB 1.744 30.455 28.738 -0.044 0.000 1.383 277 Q HN 0.245 nan 8.270 nan 0.000 0.458 278 D N 0.928 121.305 120.400 -0.039 0.000 2.373 278 D HA 0.277 4.915 4.640 -0.004 0.000 0.227 278 D C -1.879 174.389 176.300 -0.053 0.000 1.091 278 D CA -2.086 51.889 54.000 -0.042 0.000 0.840 278 D CB 1.409 42.196 40.800 -0.021 0.000 1.060 278 D HN 0.017 nan 8.370 nan 0.000 0.502 279 P HA -0.091 nan 4.420 nan 0.000 0.218 279 P C 0.859 178.127 177.300 -0.053 0.000 1.148 279 P CA 0.703 63.728 63.100 -0.125 0.000 0.822 279 P CB 0.331 31.930 31.700 -0.169 0.000 0.784 280 N N -0.593 118.092 118.700 -0.025 0.000 2.381 280 N HA -0.051 4.686 4.740 -0.004 0.000 0.182 280 N C 1.370 176.891 175.510 0.019 0.000 1.025 280 N CA 1.131 54.184 53.050 0.006 0.000 0.888 280 N CB -0.480 38.008 38.487 0.001 0.000 0.965 280 N HN 0.113 nan 8.380 nan 0.000 0.438 281 A N -0.206 122.622 122.820 0.013 0.000 2.308 281 A HA 0.273 4.591 4.320 -0.004 0.000 0.217 281 A C 0.857 178.461 177.584 0.032 0.000 1.216 281 A CA -0.110 51.939 52.037 0.020 0.000 0.864 281 A CB 0.065 19.073 19.000 0.013 0.000 0.902 281 A HN 0.085 nan 8.150 nan 0.000 0.499 282 M N -0.437 119.195 119.600 0.055 0.000 2.471 282 M HA 0.333 4.810 4.480 -0.004 0.000 0.309 282 M C -0.486 175.886 176.300 0.120 0.000 1.186 282 M CA -0.085 55.268 55.300 0.088 0.000 1.008 282 M CB 1.644 34.315 32.600 0.118 0.000 1.551 282 M HN 0.015 nan 8.290 nan 0.000 0.477 283 T N 0.313 114.884 114.554 0.028 0.000 2.794 283 T HA 0.187 4.534 4.350 -0.004 0.000 0.280 283 T C -0.843 173.651 174.700 -0.342 0.000 0.987 283 T CA -0.563 61.484 62.100 -0.088 0.000 0.993 283 T CB 0.904 69.710 68.868 -0.102 0.000 0.939 283 T HN 0.459 nan 8.240 nan 0.000 0.449 284 D N 1.697 121.789 120.400 -0.514 0.000 2.336 284 D HA 0.170 4.808 4.640 -0.004 0.000 0.249 284 D C -0.196 175.734 176.300 -0.617 0.000 1.213 284 D CA -0.637 52.717 54.000 -1.077 0.000 0.870 284 D CB 0.277 40.544 40.800 -0.889 0.000 1.076 284 D HN 0.483 nan 8.370 nan 0.000 0.483 285 c N 3.173 121.389 118.600 -0.641 0.000 2.557 285 c HA 0.194 4.762 4.570 -0.004 0.000 0.281 285 c C 1.957 175.959 174.090 -0.146 0.000 1.490 285 c CA -0.418 55.711 56.329 -0.333 0.000 1.771 285 c CB -1.245 41.041 42.510 -0.372 0.000 2.887 285 c HN 0.589 nan 8.230 nan 0.000 0.527 286 S N 1.129 116.699 115.700 -0.217 0.000 2.447 286 S HA -0.132 4.335 4.470 -0.004 0.000 0.233 286 S C 1.415 176.011 174.600 -0.006 0.000 1.006 286 S CA 1.183 59.349 58.200 -0.056 0.000 0.957 286 S CB -0.169 62.990 63.200 -0.068 0.000 0.773 286 S HN 0.672 nan 8.310 nan 0.000 0.507 287 D N 1.089 121.482 120.400 -0.012 0.000 2.348 287 D HA 0.007 4.644 4.640 -0.004 0.000 0.216 287 D C 1.595 177.945 176.300 0.083 0.000 0.970 287 D CA 0.420 54.449 54.000 0.048 0.000 0.889 287 D CB 0.031 40.874 40.800 0.071 0.000 0.912 287 D HN 0.252 nan 8.370 nan 0.000 0.524 288 V N 1.193 121.096 119.914 -0.018 0.000 2.871 288 V HA -0.099 4.018 4.120 -0.004 0.000 0.256 288 V C 1.198 177.249 176.094 -0.072 0.000 1.082 288 V CA 0.495 62.655 62.300 -0.233 0.000 1.105 288 V CB 0.006 31.616 31.823 -0.355 0.000 0.713 288 V HN 0.106 nan 8.190 nan 0.000 0.473 289 I N 1.696 122.248 120.570 -0.031 0.000 2.588 289 I HA 0.232 4.399 4.170 -0.004 0.000 0.283 289 I C -2.023 174.071 176.117 -0.038 0.000 1.119 289 I CA -2.811 58.432 61.300 -0.095 0.000 1.419 289 I CB -0.070 37.860 38.000 -0.116 0.000 1.394 289 I HN 0.101 nan 8.210 nan 0.000 0.562 290 P HA 0.037 nan 4.420 nan 0.000 0.269 290 P C -0.292 176.990 177.300 -0.030 0.000 1.215 290 P CA -0.358 62.736 63.100 -0.010 0.000 0.780 290 P CB 0.453 32.136 31.700 -0.028 0.000 0.898 291 Q N 1.349 121.145 119.800 -0.006 0.000 2.311 291 Q HA 0.133 4.470 4.340 -0.004 0.000 0.272 291 Q C -0.465 175.515 176.000 -0.034 0.000 1.012 291 Q CA 0.040 55.833 55.803 -0.016 0.000 0.891 291 Q CB 0.255 28.993 28.738 0.000 0.000 1.201 291 Q HN 0.389 nan 8.270 nan 0.000 0.391 292 S N 3.078 118.750 115.700 -0.048 0.000 2.585 292 S HA 0.174 4.641 4.470 -0.004 0.000 0.273 292 S C -0.421 174.162 174.600 -0.029 0.000 1.339 292 S CA -0.359 57.806 58.200 -0.057 0.000 1.028 292 S CB 0.716 63.872 63.200 -0.074 0.000 0.906 292 S HN 0.463 nan 8.310 nan 0.000 0.528 293 K N 2.732 123.119 120.400 -0.022 0.000 2.110 293 K HA 0.403 4.720 4.320 -0.004 0.000 0.263 293 K C -2.347 174.263 176.600 0.016 0.000 0.975 293 K CA -1.935 54.350 56.287 -0.002 0.000 0.895 293 K CB 0.602 33.101 32.500 -0.002 0.000 1.060 293 K HN 0.375 nan 8.250 nan 0.000 0.448 294 P HA 0.086 nan 4.420 nan 0.000 0.272 294 P C -0.317 177.017 177.300 0.056 0.000 1.240 294 P CA -0.140 62.984 63.100 0.039 0.000 0.791 294 P CB 0.537 32.255 31.700 0.030 0.000 0.978 295 I N 2.709 123.330 120.570 0.086 0.000 2.556 295 I HA 0.119 4.287 4.170 -0.004 0.000 0.284 295 I C -1.321 174.839 176.117 0.071 0.000 1.114 295 I CA -1.546 59.812 61.300 0.096 0.000 1.418 295 I CB 0.113 38.204 38.000 0.152 0.000 1.394 295 I HN 0.293 nan 8.210 nan 0.000 0.552 296 P HA 0.490 nan 4.420 nan 0.000 0.278 296 P C -0.009 177.312 177.300 0.035 0.000 1.258 296 P CA 0.080 63.203 63.100 0.037 0.000 0.811 296 P CB 1.153 32.869 31.700 0.027 0.000 1.063 297 G N 1.261 110.075 108.800 0.024 0.000 2.685 297 G HA2 -0.120 3.838 3.960 -0.004 0.000 0.387 297 G HA3 -0.120 3.838 3.960 -0.004 0.000 0.387 297 G C -0.288 174.624 174.900 0.021 0.000 1.324 297 G CA -0.021 45.088 45.100 0.015 0.000 0.878 297 G HN 0.884 nan 8.290 nan 0.000 0.527 298 N N -0.718 117.988 118.700 0.010 0.000 2.377 298 N HA 0.264 5.001 4.740 -0.004 0.000 0.259 298 N C 0.237 175.754 175.510 0.012 0.000 1.332 298 N CA -0.250 52.809 53.050 0.016 0.000 0.877 298 N CB 0.057 38.550 38.487 0.009 0.000 1.299 298 N HN 0.655 nan 8.380 nan 0.000 0.501 299 L N 0.710 121.935 121.223 0.004 0.000 2.439 299 L HA 0.482 4.819 4.340 -0.004 0.000 0.261 299 L C -1.590 175.321 176.870 0.068 0.000 1.153 299 L CA -1.675 53.156 54.840 -0.014 0.000 0.808 299 L CB 0.193 42.184 42.059 -0.112 0.000 1.126 299 L HN -0.031 nan 8.230 nan 0.000 0.460 300 P HA -0.040 nan 4.420 nan 0.000 0.270 300 P C 0.225 177.675 177.300 0.250 0.000 1.223 300 P CA -0.211 62.986 63.100 0.163 0.000 0.785 300 P CB 0.406 32.197 31.700 0.152 0.000 0.923 301 F N 0.734 120.737 119.950 0.088 0.000 2.186 301 F HA -0.052 4.473 4.527 -0.004 0.000 0.299 301 F C 0.486 176.305 175.800 0.032 0.000 1.090 301 F CA 1.283 59.324 58.000 0.067 0.000 1.307 301 F CB 0.140 39.144 39.000 0.007 0.000 1.019 301 F HN 0.121 nan 8.300 nan 0.000 0.489 302 S N -0.080 115.520 115.700 -0.167 0.000 2.536 302 S HA 0.615 5.082 4.470 -0.004 0.000 0.298 302 S C -1.113 173.360 174.600 -0.212 0.000 1.083 302 S CA -0.388 57.550 58.200 -0.436 0.000 0.995 302 S CB 1.849 64.857 63.200 -0.321 0.000 1.058 302 S HN 0.229 nan 8.310 nan 0.000 0.488 303 F N -0.715 119.107 119.950 -0.214 0.000 2.711 303 F HA 0.762 5.287 4.527 -0.004 0.000 0.313 303 F C -1.755 173.928 175.800 -0.196 0.000 1.141 303 F CA -1.741 56.143 58.000 -0.192 0.000 0.941 303 F CB 0.427 39.379 39.000 -0.080 0.000 1.349 303 F HN 0.323 nan 8.300 nan 0.000 0.464 304 F N 1.742 121.863 119.950 0.285 0.000 2.394 304 F HA 0.636 5.160 4.527 -0.004 0.000 0.340 304 F C -2.148 173.837 175.800 0.308 0.000 1.105 304 F CA -2.573 55.545 58.000 0.197 0.000 1.124 304 F CB 0.674 39.751 39.000 0.127 0.000 1.145 304 F HN 0.145 nan 8.300 nan 0.000 0.505 305 P HA 0.091 nan 4.420 nan 0.000 0.270 305 P C -0.849 176.579 177.300 0.213 0.000 1.227 305 P CA -0.283 63.010 63.100 0.322 0.000 0.788 305 P CB 0.439 32.265 31.700 0.210 0.000 0.926 306 A N 1.571 124.469 122.820 0.130 0.000 2.531 306 A HA 0.403 4.721 4.320 -0.004 0.000 0.236 306 A C 1.513 179.131 177.584 0.057 0.000 1.062 306 A CA 0.890 52.974 52.037 0.077 0.000 0.760 306 A CB -1.477 17.547 19.000 0.040 0.000 0.995 306 A HN 0.866 nan 8.150 nan 0.000 0.501 307 G N 0.990 109.810 108.800 0.033 0.000 2.195 307 G HA2 -0.175 3.783 3.960 -0.004 0.000 0.246 307 G HA3 -0.175 3.783 3.960 -0.004 0.000 0.246 307 G C 0.176 175.060 174.900 -0.027 0.000 0.984 307 G CA 0.588 45.690 45.100 0.003 0.000 0.633 307 G HN 0.774 nan 8.290 nan 0.000 0.525 308 K N 0.931 121.316 120.400 -0.026 0.000 2.318 308 K HA 0.789 5.107 4.320 -0.004 0.000 0.249 308 K C 0.309 176.710 176.600 -0.332 0.000 0.942 308 K CA 0.234 56.434 56.287 -0.146 0.000 0.808 308 K CB 2.034 34.484 32.500 -0.084 0.000 1.189 308 K HN 0.579 nan 8.250 nan 0.000 0.428 309 T N -2.665 111.556 114.554 -0.555 0.000 2.716 309 T HA 0.319 4.667 4.350 -0.004 0.000 0.286 309 T C 1.058 175.144 174.700 -1.024 0.000 1.052 309 T CA -0.723 60.936 62.100 -0.736 0.000 1.024 309 T CB 0.525 69.221 68.868 -0.287 0.000 1.349 309 T HN 0.284 nan 8.240 nan 0.000 0.525 310 I N 0.945 121.137 120.570 -0.630 0.000 2.530 310 I HA 0.016 4.184 4.170 -0.004 0.000 0.257 310 I C 2.109 178.081 176.117 -0.243 0.000 1.179 310 I CA 1.516 62.640 61.300 -0.292 0.000 1.440 310 I CB -0.492 37.537 38.000 0.049 0.000 1.087 310 I HN 0.649 nan 8.210 nan 0.000 0.440 311 K N -0.009 120.259 120.400 -0.221 0.000 2.365 311 K HA -0.071 4.247 4.320 -0.004 0.000 0.199 311 K C 1.017 177.510 176.600 -0.179 0.000 1.045 311 K CA 0.984 57.178 56.287 -0.156 0.000 0.962 311 K CB -0.104 32.326 32.500 -0.117 0.000 0.759 311 K HN 0.389 nan 8.250 nan 0.000 0.469 312 D N 0.584 120.831 120.400 -0.255 0.000 2.340 312 D HA -0.006 4.631 4.640 -0.004 0.000 0.220 312 D C 0.019 176.189 176.300 -0.217 0.000 1.039 312 D CA 0.339 54.209 54.000 -0.216 0.000 0.866 312 D CB 0.428 41.089 40.800 -0.233 0.000 0.913 312 D HN -0.109 nan 8.370 nan 0.000 0.523 313 V N 1.665 121.418 119.914 -0.269 0.000 2.546 313 V HA 0.060 4.178 4.120 -0.004 0.000 0.284 313 V C 0.543 176.519 176.094 -0.197 0.000 1.050 313 V CA -0.334 61.786 62.300 -0.299 0.000 0.981 313 V CB 1.554 33.066 31.823 -0.519 0.000 0.990 313 V HN -0.065 nan 8.190 nan 0.000 0.474 314 E N 3.499 123.604 120.200 -0.158 0.000 1.993 314 E HA 0.217 4.564 4.350 -0.004 0.000 0.271 314 E C -0.337 176.212 176.600 -0.085 0.000 1.008 314 E CA -0.447 55.891 56.400 -0.104 0.000 0.814 314 E CB 0.971 30.616 29.700 -0.091 0.000 1.098 314 E HN 0.595 nan 8.360 nan 0.000 0.407 315 Q N 2.088 121.855 119.800 -0.054 0.000 2.255 315 Q HA 0.083 4.420 4.340 -0.004 0.000 0.280 315 Q C -0.081 175.924 176.000 0.009 0.000 1.068 315 Q CA 0.340 56.150 55.803 0.011 0.000 0.911 315 Q CB 1.052 29.810 28.738 0.033 0.000 1.157 315 Q HN 0.598 nan 8.270 nan 0.000 0.380 316 A N 3.540 126.376 122.820 0.028 0.000 2.390 316 A HA 0.164 4.482 4.320 -0.004 0.000 0.225 316 A C 0.035 177.633 177.584 0.023 0.000 1.232 316 A CA 0.014 52.050 52.037 -0.001 0.000 0.964 316 A CB 0.097 19.066 19.000 -0.052 0.000 1.064 316 A HN 0.739 nan 8.150 nan 0.000 0.525 317 c N 1.237 119.872 118.600 0.060 0.000 2.303 317 c HA 0.649 5.216 4.570 -0.004 0.000 0.341 317 c C 1.681 175.796 174.090 0.041 0.000 1.244 317 c CA 0.029 56.390 56.329 0.054 0.000 1.765 317 c CB -0.181 42.371 42.510 0.071 0.000 2.379 317 c HN 0.579 nan 8.230 nan 0.000 0.530 318 A N 3.894 126.729 122.820 0.025 0.000 2.208 318 A HA 0.028 4.346 4.320 -0.004 0.000 0.209 318 A C 1.935 179.528 177.584 0.016 0.000 1.161 318 A CA 1.094 53.142 52.037 0.019 0.000 0.782 318 A CB -0.209 18.798 19.000 0.012 0.000 0.816 318 A HN 0.974 nan 8.150 nan 0.000 0.477 319 E N -1.325 118.883 120.200 0.014 0.000 2.460 319 E HA 0.093 4.441 4.350 -0.004 0.000 0.200 319 E C -0.566 176.037 176.600 0.004 0.000 1.011 319 E CA 0.436 56.840 56.400 0.006 0.000 0.912 319 E CB 0.209 29.909 29.700 -0.001 0.000 0.953 319 E HN 0.221 nan 8.360 nan 0.000 0.494 320 T N 3.308 117.868 114.554 0.011 0.000 3.071 320 T HA 0.311 4.659 4.350 -0.004 0.000 0.311 320 T C -2.853 171.866 174.700 0.033 0.000 1.042 320 T CA -1.361 60.742 62.100 0.006 0.000 1.028 320 T CB 2.316 71.171 68.868 -0.021 0.000 1.068 320 T HN -0.015 nan 8.240 nan 0.000 0.451 321 P HA 0.272 nan 4.420 nan 0.000 0.272 321 P C -0.360 177.014 177.300 0.123 0.000 1.223 321 P CA -0.625 62.530 63.100 0.093 0.000 0.784 321 P CB 0.579 32.327 31.700 0.078 0.000 0.923 322 F N 4.019 123.995 119.950 0.044 0.000 2.578 322 F HA 0.162 4.686 4.527 -0.004 0.000 0.376 322 F C -1.572 174.261 175.800 0.056 0.000 1.085 322 F CA -1.515 56.520 58.000 0.059 0.000 1.260 322 F CB -0.227 38.831 39.000 0.096 0.000 1.095 322 F HN 0.240 nan 8.300 nan 0.000 0.573 323 P HA 0.034 nan 4.420 nan 0.000 0.267 323 P C -0.906 176.465 177.300 0.118 0.000 1.200 323 P CA -0.240 62.798 63.100 -0.103 0.000 0.772 323 P CB 0.195 31.740 31.700 -0.258 0.000 0.855 324 T N 1.401 116.028 114.554 0.122 0.000 2.738 324 T HA 0.446 4.794 4.350 -0.004 0.000 0.294 324 T C 0.442 175.207 174.700 0.109 0.000 0.914 324 T CA -0.579 61.638 62.100 0.195 0.000 1.052 324 T CB -0.377 68.580 68.868 0.148 0.000 0.897 324 T HN 0.162 nan 8.240 nan 0.000 0.522 325 L N 2.922 124.189 121.223 0.072 0.000 2.376 325 L HA 0.604 4.941 4.340 -0.004 0.000 0.267 325 L C 1.269 178.198 176.870 0.098 0.000 1.035 325 L CA -1.295 53.485 54.840 -0.100 0.000 0.800 325 L CB 1.311 43.003 42.059 -0.610 0.000 1.290 325 L HN 0.748 nan 8.230 nan 0.000 0.462 326 T N -2.690 111.922 114.554 0.098 0.000 2.899 326 T HA 0.344 4.691 4.350 -0.004 0.000 0.284 326 T C -0.071 174.785 174.700 0.261 0.000 1.004 326 T CA -0.598 61.603 62.100 0.169 0.000 1.043 326 T CB 1.215 70.148 68.868 0.108 0.000 1.013 326 T HN 0.482 nan 8.240 nan 0.000 0.518 327 T N 2.885 117.594 114.554 0.258 0.000 2.795 327 T HA 0.457 4.805 4.350 -0.004 0.000 0.282 327 T C 0.379 175.160 174.700 0.135 0.000 0.980 327 T CA -0.682 61.579 62.100 0.269 0.000 1.012 327 T CB 0.530 69.528 68.868 0.216 0.000 0.936 327 T HN 0.490 nan 8.240 nan 0.000 0.457 328 L N 5.346 126.631 121.223 0.103 0.000 2.467 328 L HA 0.278 4.615 4.340 -0.004 0.000 0.270 328 L C -1.505 175.372 176.870 0.012 0.000 1.205 328 L CA -1.640 53.193 54.840 -0.012 0.000 0.828 328 L CB 0.087 42.096 42.059 -0.085 0.000 1.101 328 L HN 0.388 nan 8.230 nan 0.000 0.479 329 P HA 0.344 nan 4.420 nan 0.000 0.277 329 P C -0.038 177.261 177.300 -0.001 0.000 1.240 329 P CA 0.172 63.272 63.100 -0.001 0.000 0.798 329 P CB 1.526 33.220 31.700 -0.010 0.000 0.979 330 G N 1.840 110.642 108.800 0.004 0.000 2.610 330 G HA2 -0.058 3.900 3.960 -0.004 0.000 0.304 330 G HA3 -0.058 3.900 3.960 -0.004 0.000 0.304 330 G C -2.967 171.937 174.900 0.006 0.000 1.309 330 G CA -0.768 44.333 45.100 0.002 0.000 0.906 330 G HN 0.604 nan 8.290 nan 0.000 0.521 331 P HA 0.363 nan 4.420 nan 0.000 0.274 331 P C 0.034 177.340 177.300 0.009 0.000 1.237 331 P CA -0.326 62.777 63.100 0.005 0.000 0.793 331 P CB 0.647 32.349 31.700 0.002 0.000 0.977 332 E N 0.033 120.238 120.200 0.010 0.000 2.452 332 E HA 0.118 4.465 4.350 -0.004 0.000 0.261 332 E C -0.531 176.078 176.600 0.015 0.000 0.987 332 E CA 0.332 56.742 56.400 0.015 0.000 0.926 332 E CB 0.342 30.047 29.700 0.009 0.000 0.934 332 E HN 0.325 nan 8.360 nan 0.000 0.452 333 T N 2.272 116.839 114.554 0.022 0.000 2.916 333 T HA 0.344 4.691 4.350 -0.004 0.000 0.292 333 T C -0.817 173.896 174.700 0.022 0.000 1.055 333 T CA -0.645 61.466 62.100 0.018 0.000 1.009 333 T CB 1.396 70.274 68.868 0.016 0.000 1.118 333 T HN 0.393 nan 8.240 nan 0.000 0.497 334 S N 1.538 117.248 115.700 0.017 0.000 2.565 334 S HA 0.410 4.877 4.470 -0.004 0.000 0.274 334 S C -0.102 174.510 174.600 0.021 0.000 1.309 334 S CA -0.691 57.520 58.200 0.018 0.000 1.043 334 S CB 1.002 64.210 63.200 0.013 0.000 0.939 334 S HN 0.583 nan 8.310 nan 0.000 0.504 335 V N 4.159 124.087 119.914 0.023 0.000 2.530 335 V HA 0.132 4.249 4.120 -0.004 0.000 0.282 335 V C 0.412 176.515 176.094 0.015 0.000 1.048 335 V CA -0.477 61.837 62.300 0.024 0.000 0.997 335 V CB 0.821 32.659 31.823 0.025 0.000 0.987 335 V HN 0.712 nan 8.190 nan 0.000 0.477 336 Q N 4.033 123.842 119.800 0.016 0.000 2.327 336 Q HA 0.242 4.579 4.340 -0.004 0.000 0.254 336 Q C 0.335 176.340 176.000 0.008 0.000 0.952 336 Q CA -0.155 55.654 55.803 0.011 0.000 0.884 336 Q CB 0.972 29.717 28.738 0.012 0.000 1.224 336 Q HN 0.839 nan 8.270 nan 0.000 0.422 337 R N 1.227 121.728 120.500 0.003 0.000 2.560 337 R HA 0.475 4.813 4.340 -0.004 0.000 0.270 337 R C -0.444 175.859 176.300 0.006 0.000 1.074 337 R CA -0.367 55.732 56.100 -0.002 0.000 1.140 337 R CB 0.456 30.752 30.300 -0.007 0.000 1.073 337 R HN 0.513 nan 8.270 nan 0.000 0.527 338 I N 3.060 123.637 120.570 0.011 0.000 2.388 338 I HA 0.284 4.451 4.170 -0.004 0.000 0.281 338 I C -2.138 173.986 176.117 0.013 0.000 1.046 338 I CA -2.687 58.627 61.300 0.023 0.000 1.187 338 I CB 1.677 39.719 38.000 0.070 0.000 1.351 338 I HN 0.476 nan 8.210 nan 0.000 0.472 339 P HA 0.201 nan 4.420 nan 0.000 0.271 339 P C -2.397 174.906 177.300 0.005 0.000 1.216 339 P CA -0.909 62.191 63.100 0.001 0.000 0.771 339 P CB 0.006 31.704 31.700 -0.004 0.000 0.864 340 P HA 0.458 nan 4.420 nan 0.000 0.284 340 P C -2.673 174.644 177.300 0.029 0.000 1.287 340 P CA -2.206 60.910 63.100 0.026 0.000 0.824 340 P CB -0.463 31.256 31.700 0.032 0.000 1.180 341 P HA 0.289 nan 4.420 nan 0.000 0.272 341 P C -2.385 174.940 177.300 0.042 0.000 1.240 341 P CA -1.256 61.876 63.100 0.053 0.000 0.791 341 P CB -1.508 30.240 31.700 0.080 0.000 0.978 342 P HA 0.060 nan 4.420 nan 0.000 0.265 342 P C 0.965 178.283 177.300 0.030 0.000 1.187 342 P CA 1.339 64.457 63.100 0.029 0.000 0.766 342 P CB -0.050 31.666 31.700 0.027 0.000 0.820 343 G N 0.627 109.442 108.800 0.025 0.000 2.176 343 G HA2 -0.139 3.818 3.960 -0.004 0.000 0.253 343 G HA3 -0.139 3.818 3.960 -0.004 0.000 0.253 343 G C 0.508 175.423 174.900 0.024 0.000 0.979 343 G CA 0.088 45.202 45.100 0.024 0.000 0.641 343 G HN 0.850 nan 8.290 nan 0.000 0.530 344 A N 0.000 122.836 122.820 0.026 0.000 2.254 344 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 344 A CA 0.000 52.052 52.037 0.025 0.000 0.836 344 A CB 0.000 19.018 19.000 0.030 0.000 0.831 344 A HN 0.000 nan 8.150 nan 0.000 0.486