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 1h3j_1_B DATA FIRST_RESID 8 DATA SEQUENCE SVTcPGGQST SNSQccVWFD VLDDLQTNFY QGSKcESPVR KILRIVFHDA DATA SEQUENCE IGFSPALTAA GQFGGGGADG SIIAHSNIEL AFPANGGLTD TVEALRAVGI DATA SEQUENCE NHGVSFGDLI QFATAVGMSN cPGSPRLEFL TGRSNSSQPS PPSLIPGPGN DATA SEQUENCE TVTAILDRMG DAGFSPDEVV DLLAAXSLAS QEGLNSAIFR SPLDSTPQVF DATA SEQUENCE DTQFYIETLL KGTTQPGPSL GFAEELSPFP GEFRMRSDAL LARDSRTAcR DATA SEQUENCE WQSMTSSNEV MGQRYRAAMA KMSVLGFDRN ALTDcSDVIP SAVSNNAAPV DATA SEQUENCE IPGGLTVDDI EVScPSEPFP EIATASGPLP SLAPAP 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.621 174.600 0.035 0.000 1.055 8 S CA 0.000 58.221 58.200 0.036 0.000 1.107 8 S CB 0.000 63.218 63.200 0.030 0.000 0.593 9 V N 2.663 122.605 119.914 0.046 0.000 2.925 9 V HA 0.644 4.763 4.120 -0.002 0.000 0.311 9 V C -0.494 175.624 176.094 0.039 0.000 1.104 9 V CA -0.677 61.649 62.300 0.043 0.000 0.954 9 V CB 2.440 34.298 31.823 0.060 0.000 1.022 9 V HN 0.902 nan 8.190 nan 0.000 0.427 10 T N 2.547 117.113 114.554 0.019 0.000 2.788 10 T HA 0.337 4.685 4.350 -0.002 0.000 0.296 10 T C -0.045 174.653 174.700 -0.004 0.000 1.009 10 T CA -0.239 61.858 62.100 -0.005 0.000 0.949 10 T CB 0.524 69.384 68.868 -0.014 0.000 0.946 10 T HN 0.755 nan 8.240 nan 0.000 0.453 11 c N 4.955 123.546 118.600 -0.015 0.000 2.649 11 c HA 0.171 4.740 4.570 -0.002 0.000 0.377 11 c C -0.276 173.798 174.090 -0.026 0.000 1.321 11 c CA -1.248 55.084 56.329 0.005 0.000 2.368 11 c CB 0.256 42.790 42.510 0.041 0.000 2.597 11 c HN 0.670 nan 8.230 nan 0.000 0.678 12 P HA -0.107 nan 4.420 nan 0.000 0.218 12 P C 1.254 178.539 177.300 -0.026 0.000 1.152 12 P CA 1.972 65.066 63.100 -0.009 0.000 0.857 12 P CB -0.015 31.689 31.700 0.006 0.000 0.787 13 G N -2.748 106.025 108.800 -0.046 0.000 3.181 13 G HA2 0.315 4.274 3.960 -0.002 0.000 0.219 13 G HA3 0.315 4.274 3.960 -0.002 0.000 0.219 13 G C 1.096 175.938 174.900 -0.097 0.000 1.182 13 G CA 0.435 45.498 45.100 -0.061 0.000 0.791 13 G HN 0.434 nan 8.290 nan 0.000 0.537 14 G N -0.590 108.148 108.800 -0.103 0.000 2.258 14 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.233 14 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.233 14 G C 0.409 175.213 174.900 -0.160 0.000 1.006 14 G CA 0.038 45.076 45.100 -0.104 0.000 0.620 14 G HN 0.605 nan 8.290 nan 0.000 0.511 15 Q N 1.356 120.980 119.800 -0.293 0.000 2.311 15 Q HA 0.542 4.881 4.340 -0.002 0.000 0.272 15 Q C 0.466 176.291 176.000 -0.292 0.000 1.012 15 Q CA 0.746 56.272 55.803 -0.462 0.000 0.891 15 Q CB 1.436 29.442 28.738 -1.220 0.000 1.201 15 Q HN 0.412 nan 8.270 nan 0.000 0.391 16 S N 1.883 117.492 115.700 -0.152 0.000 2.578 16 S HA 0.710 5.179 4.470 -0.002 0.000 0.283 16 S C -0.359 174.293 174.600 0.087 0.000 1.195 16 S CA -0.218 57.969 58.200 -0.022 0.000 1.050 16 S CB 1.257 64.454 63.200 -0.005 0.000 1.012 16 S HN 0.654 nan 8.310 nan 0.000 0.511 17 T N 0.626 115.258 114.554 0.131 0.000 2.665 17 T HA 0.419 4.768 4.350 -0.002 0.000 0.303 17 T C 0.733 175.508 174.700 0.124 0.000 1.334 17 T CA 0.137 62.355 62.100 0.196 0.000 1.011 17 T CB 0.662 69.739 68.868 0.347 0.000 1.573 17 T HN 0.766 nan 8.240 nan 0.000 0.492 18 S N 0.977 116.745 115.700 0.113 0.000 2.503 18 S HA 0.288 4.756 4.470 -0.002 0.000 0.217 18 S C 0.644 175.281 174.600 0.063 0.000 0.999 18 S CA -0.122 58.121 58.200 0.072 0.000 0.914 18 S CB -0.141 63.091 63.200 0.054 0.000 0.782 18 S HN 0.652 nan 8.310 nan 0.000 0.520 19 N N 0.565 119.314 118.700 0.081 0.000 2.367 19 N HA 0.156 4.895 4.740 -0.002 0.000 0.278 19 N C 0.373 175.936 175.510 0.088 0.000 1.117 19 N CA 0.431 53.520 53.050 0.066 0.000 0.867 19 N CB 2.138 40.652 38.487 0.046 0.000 1.649 19 N HN 0.120 nan 8.380 nan 0.000 0.479 20 S N 1.905 117.646 115.700 0.069 0.000 2.469 20 S HA -0.137 4.332 4.470 -0.002 0.000 0.238 20 S C 1.185 175.829 174.600 0.074 0.000 0.998 20 S CA 0.955 59.198 58.200 0.071 0.000 0.957 20 S CB -0.136 63.091 63.200 0.045 0.000 0.764 20 S HN 0.670 nan 8.310 nan 0.000 0.514 21 Q N -0.099 119.745 119.800 0.074 0.000 2.291 21 Q HA -0.002 4.337 4.340 -0.002 0.000 0.205 21 Q C 1.891 177.996 176.000 0.175 0.000 0.970 21 Q CA 1.329 57.185 55.803 0.088 0.000 0.876 21 Q CB -0.480 28.305 28.738 0.079 0.000 0.935 21 Q HN 0.720 nan 8.270 nan 0.000 0.455 22 c N -0.750 117.964 118.600 0.191 0.000 2.514 22 c HA -0.007 4.562 4.570 -0.002 0.000 0.271 22 c C 2.651 176.857 174.090 0.194 0.000 1.399 22 c CA -0.526 55.964 56.329 0.270 0.000 1.765 22 c CB -0.961 41.651 42.510 0.169 0.000 1.893 22 c HN 0.627 nan 8.230 nan 0.000 0.531 23 c N 0.091 118.803 118.600 0.188 0.000 2.413 23 c HA -0.128 4.441 4.570 -0.002 0.000 0.276 23 c C 2.801 176.951 174.090 0.100 0.000 1.248 23 c CA 1.415 57.894 56.329 0.250 0.000 1.742 23 c CB -1.470 41.143 42.510 0.172 0.000 2.017 23 c HN 0.541 nan 8.230 nan 0.000 0.481 24 V N -0.279 119.554 119.914 -0.136 0.000 2.469 24 V HA -0.235 3.883 4.120 -0.002 0.000 0.251 24 V C 1.920 177.724 176.094 -0.483 0.000 1.064 24 V CA 1.966 64.065 62.300 -0.335 0.000 1.066 24 V CB -0.472 31.032 31.823 -0.532 0.000 0.667 24 V HN 0.794 nan 8.190 nan 0.000 0.461 25 W N -0.931 120.181 121.300 -0.313 0.000 2.421 25 W HA -0.075 4.584 4.660 -0.002 0.000 0.270 25 W C 2.127 178.349 176.519 -0.496 0.000 1.233 25 W CA 0.827 57.799 57.345 -0.622 0.000 1.226 25 W CB -0.542 28.475 29.460 -0.737 0.000 1.121 25 W HN 0.270 nan 8.180 nan 0.000 0.579 26 F N 0.397 120.389 119.950 0.071 0.000 2.259 26 F HA -0.183 4.343 4.527 -0.002 0.000 0.298 26 F C 2.013 177.831 175.800 0.028 0.000 1.088 26 F CA 1.158 59.212 58.000 0.089 0.000 1.358 26 F CB -0.471 38.572 39.000 0.072 0.000 1.040 26 F HN -0.197 nan 8.300 nan 0.000 0.505 27 D N -0.079 120.376 120.400 0.092 0.000 2.149 27 D HA -0.104 4.535 4.640 -0.002 0.000 0.201 27 D C 2.503 178.695 176.300 -0.179 0.000 0.972 27 D CA 1.024 55.032 54.000 0.015 0.000 0.835 27 D CB -0.555 40.266 40.800 0.035 0.000 0.966 27 D HN 0.087 nan 8.370 nan 0.000 0.476 28 V N 1.383 121.061 119.914 -0.394 0.000 2.343 28 V HA -0.217 3.901 4.120 -0.002 0.000 0.247 28 V C 2.525 178.655 176.094 0.060 0.000 1.051 28 V CA 1.056 63.095 62.300 -0.435 0.000 1.036 28 V CB -0.531 31.054 31.823 -0.397 0.000 0.654 28 V HN 0.124 nan 8.190 nan 0.000 0.451 29 L N 0.955 122.332 121.223 0.256 0.000 1.989 29 L HA -0.245 4.094 4.340 -0.002 0.000 0.211 29 L C 2.149 179.140 176.870 0.201 0.000 1.071 29 L CA 2.756 57.799 54.840 0.339 0.000 0.749 29 L CB -0.816 41.453 42.059 0.350 0.000 0.890 29 L HN 0.457 nan 8.230 nan 0.000 0.431 30 D N -1.282 119.216 120.400 0.164 0.000 2.144 30 D HA -0.254 4.385 4.640 -0.002 0.000 0.199 30 D C 1.896 178.271 176.300 0.125 0.000 0.984 30 D CA 1.278 55.360 54.000 0.137 0.000 0.834 30 D CB -0.126 40.749 40.800 0.125 0.000 0.955 30 D HN 0.540 nan 8.370 nan 0.000 0.465 31 D N -0.253 120.216 120.400 0.115 0.000 2.077 31 D HA -0.134 4.505 4.640 -0.002 0.000 0.196 31 D C 2.312 178.687 176.300 0.124 0.000 0.986 31 D CA 0.820 54.896 54.000 0.127 0.000 0.829 31 D CB -0.357 40.543 40.800 0.168 0.000 0.983 31 D HN 0.292 nan 8.370 nan 0.000 0.453 32 L N 0.295 121.594 121.223 0.126 0.000 1.990 32 L HA -0.219 4.120 4.340 -0.002 0.000 0.213 32 L C 2.763 179.750 176.870 0.194 0.000 1.072 32 L CA 1.236 56.151 54.840 0.124 0.000 0.755 32 L CB -0.555 41.596 42.059 0.153 0.000 0.889 32 L HN 0.138 nan 8.230 nan 0.000 0.432 33 Q N -0.653 119.287 119.800 0.234 0.000 2.124 33 Q HA -0.163 4.176 4.340 -0.002 0.000 0.202 33 Q C 2.182 178.283 176.000 0.169 0.000 0.977 33 Q CA 2.072 58.018 55.803 0.238 0.000 0.850 33 Q CB -0.529 28.307 28.738 0.163 0.000 0.901 33 Q HN 0.525 nan 8.270 nan 0.000 0.429 34 T N 1.243 115.875 114.554 0.130 0.000 2.937 34 T HA 0.013 4.362 4.350 -0.002 0.000 0.260 34 T C 1.456 176.208 174.700 0.087 0.000 1.051 34 T CA 0.928 63.086 62.100 0.097 0.000 1.141 34 T CB 0.097 69.016 68.868 0.084 0.000 0.879 34 T HN 0.251 nan 8.240 nan 0.000 0.459 35 N N 0.182 118.940 118.700 0.095 0.000 2.517 35 N HA 0.147 4.886 4.740 -0.002 0.000 0.202 35 N C 1.533 177.092 175.510 0.082 0.000 1.042 35 N CA 0.325 53.425 53.050 0.084 0.000 0.952 35 N CB -0.611 37.928 38.487 0.088 0.000 1.211 35 N HN 0.174 nan 8.380 nan 0.000 0.458 36 F N 1.742 121.620 119.950 -0.121 0.000 2.095 36 F HA -0.103 4.423 4.527 -0.002 0.000 0.298 36 F C 1.472 177.115 175.800 -0.261 0.000 1.104 36 F CA 1.430 59.275 58.000 -0.259 0.000 1.232 36 F CB -0.454 38.272 39.000 -0.457 0.000 0.987 36 F HN 0.071 nan 8.300 nan 0.000 0.475 37 Y N 0.382 120.682 120.300 0.000 0.000 2.461 37 Y HA 0.141 4.690 4.550 -0.002 0.000 0.277 37 Y C 0.544 176.399 175.900 -0.074 0.000 1.182 37 Y CA -0.195 57.839 58.100 -0.110 0.000 1.276 37 Y CB -0.541 37.901 38.460 -0.031 0.000 1.087 37 Y HN 0.113 nan 8.280 nan 0.000 0.519 38 Q N 0.263 120.099 119.800 0.060 0.000 2.435 38 Q HA -0.248 4.090 4.340 -0.002 0.000 0.312 38 Q C 0.907 176.939 176.000 0.054 0.000 1.333 38 Q CA 0.802 56.629 55.803 0.040 0.000 0.883 38 Q CB -1.891 26.850 28.738 0.005 0.000 1.170 38 Q HN 0.789 nan 8.270 nan 0.000 0.443 39 G N -0.986 107.860 108.800 0.077 0.000 2.215 39 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.198 39 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.198 39 G C 0.148 175.082 174.900 0.057 0.000 1.047 39 G CA -0.155 44.981 45.100 0.060 0.000 0.747 39 G HN 0.811 nan 8.290 nan 0.000 0.495 40 S N -1.072 114.683 115.700 0.091 0.000 3.749 40 S HA -0.176 4.293 4.470 -0.002 0.000 0.348 40 S C 0.977 175.565 174.600 -0.021 0.000 1.045 40 S CA 1.681 59.905 58.200 0.040 0.000 1.051 40 S CB -0.643 62.566 63.200 0.015 0.000 0.898 40 S HN 0.955 nan 8.310 nan 0.000 0.472 41 K N 0.131 120.531 120.400 -0.000 0.000 2.090 41 K HA 0.489 4.808 4.320 -0.002 0.000 0.249 41 K C 0.461 176.992 176.600 -0.114 0.000 0.995 41 K CA -0.598 55.664 56.287 -0.041 0.000 0.914 41 K CB 1.153 33.647 32.500 -0.011 0.000 1.057 41 K HN 0.304 nan 8.250 nan 0.000 0.462 42 c N 2.617 121.156 118.600 -0.102 0.000 2.627 42 c HA 0.289 4.858 4.570 -0.002 0.000 0.369 42 c C -0.052 173.991 174.090 -0.079 0.000 1.246 42 c CA -0.180 56.075 56.329 -0.123 0.000 1.663 42 c CB -1.642 40.804 42.510 -0.106 0.000 1.778 42 c HN 0.699 nan 8.230 nan 0.000 0.516 43 E N 0.118 120.279 120.200 -0.065 0.000 2.639 43 E HA 0.249 4.598 4.350 -0.002 0.000 0.219 43 E C 1.051 177.616 176.600 -0.057 0.000 0.800 43 E CA -0.392 55.976 56.400 -0.053 0.000 1.002 43 E CB 0.399 30.074 29.700 -0.042 0.000 1.621 43 E HN 0.190 nan 8.360 nan 0.000 0.396 44 S N 0.376 116.039 115.700 -0.062 0.000 2.380 44 S HA -0.114 4.355 4.470 -0.002 0.000 0.229 44 S C -1.019 173.539 174.600 -0.070 0.000 1.043 44 S CA 1.981 60.139 58.200 -0.070 0.000 1.038 44 S CB -1.003 62.157 63.200 -0.065 0.000 0.872 44 S HN 0.204 nan 8.310 nan 0.000 0.456 45 P HA -0.029 nan 4.420 nan 0.000 0.218 45 P C 1.493 178.832 177.300 0.064 0.000 1.148 45 P CA 0.770 63.735 63.100 -0.226 0.000 0.822 45 P CB -0.049 31.235 31.700 -0.694 0.000 0.784 46 V N -0.155 119.826 119.914 0.112 0.000 2.379 46 V HA -0.198 3.921 4.120 -0.002 0.000 0.245 46 V C 2.409 178.537 176.094 0.057 0.000 1.044 46 V CA 1.683 64.048 62.300 0.108 0.000 1.036 46 V CB -0.899 30.863 31.823 -0.102 0.000 0.664 46 V HN 0.090 nan 8.190 nan 0.000 0.453 47 R N 0.138 120.639 120.500 0.001 0.000 2.081 47 R HA -0.105 4.234 4.340 -0.002 0.000 0.235 47 R C 2.380 178.678 176.300 -0.004 0.000 1.131 47 R CA 1.009 57.095 56.100 -0.023 0.000 0.960 47 R CB -0.368 29.896 30.300 -0.061 0.000 0.856 47 R HN 0.388 nan 8.270 nan 0.000 0.436 48 K N 0.795 121.205 120.400 0.017 0.000 2.097 48 K HA -0.071 4.248 4.320 -0.002 0.000 0.206 48 K C 2.057 178.701 176.600 0.074 0.000 1.049 48 K CA 0.731 57.038 56.287 0.034 0.000 0.933 48 K CB -0.274 32.258 32.500 0.054 0.000 0.717 48 K HN 0.162 nan 8.250 nan 0.000 0.442 49 I N 1.393 122.055 120.570 0.153 0.000 2.315 49 I HA -0.204 3.965 4.170 -0.002 0.000 0.248 49 I C 2.162 178.338 176.117 0.099 0.000 1.117 49 I CA 0.956 62.360 61.300 0.174 0.000 1.404 49 I CB -0.463 37.728 38.000 0.319 0.000 1.071 49 I HN 0.103 nan 8.210 nan 0.000 0.419 50 L N -0.219 121.048 121.223 0.074 0.000 2.093 50 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 50 L C 2.713 179.607 176.870 0.040 0.000 1.085 50 L CA 1.089 55.963 54.840 0.058 0.000 0.755 50 L CB -0.445 41.636 42.059 0.038 0.000 0.904 50 L HN 0.161 nan 8.230 nan 0.000 0.435 51 R N -0.084 120.401 120.500 -0.025 0.000 2.081 51 R HA -0.132 4.207 4.340 -0.002 0.000 0.235 51 R C 2.282 178.444 176.300 -0.231 0.000 1.131 51 R CA 1.398 57.400 56.100 -0.163 0.000 0.960 51 R CB -0.303 29.872 30.300 -0.209 0.000 0.856 51 R HN 0.303 nan 8.270 nan 0.000 0.436 52 I N -0.154 120.365 120.570 -0.085 0.000 2.179 52 I HA -0.283 3.886 4.170 -0.002 0.000 0.242 52 I C 2.451 178.603 176.117 0.058 0.000 1.088 52 I CA 1.077 62.367 61.300 -0.016 0.000 1.357 52 I CB -0.299 37.713 38.000 0.020 0.000 1.051 52 I HN 0.063 nan 8.210 nan 0.000 0.409 53 V N 0.640 120.607 119.914 0.088 0.000 2.407 53 V HA -0.325 3.794 4.120 -0.002 0.000 0.248 53 V C 2.202 178.419 176.094 0.204 0.000 1.055 53 V CA 1.957 64.332 62.300 0.126 0.000 1.049 53 V CB -0.336 31.549 31.823 0.103 0.000 0.662 53 V HN 0.455 nan 8.190 nan 0.000 0.455 54 F N 0.362 120.350 119.950 0.063 0.000 2.128 54 F HA -0.169 4.357 4.527 -0.002 0.000 0.295 54 F C 2.314 178.276 175.800 0.269 0.000 1.100 54 F CA 2.101 60.180 58.000 0.132 0.000 1.260 54 F CB -0.295 38.776 39.000 0.119 0.000 1.009 54 F HN 0.333 nan 8.300 nan 0.000 0.476 55 H N -1.401 117.615 119.070 -0.090 0.000 2.457 55 H HA -0.157 4.398 4.556 -0.002 0.000 0.294 55 H C 1.457 176.759 175.328 -0.042 0.000 1.064 55 H CA 0.884 56.830 56.048 -0.170 0.000 1.330 55 H CB -0.064 29.674 29.762 -0.039 0.000 1.395 55 H HN 0.349 nan 8.280 nan 0.000 0.541 56 D N 0.763 121.253 120.400 0.150 0.000 2.103 56 D HA -0.074 4.565 4.640 -0.002 0.000 0.199 56 D C 2.345 178.734 176.300 0.148 0.000 0.978 56 D CA 1.175 55.261 54.000 0.143 0.000 0.829 56 D CB -0.105 40.777 40.800 0.138 0.000 0.981 56 D HN 0.278 nan 8.370 nan 0.000 0.464 57 A N 0.026 122.936 122.820 0.149 0.000 1.930 57 A HA -0.063 4.256 4.320 -0.002 0.000 0.217 57 A C 2.195 179.884 177.584 0.174 0.000 1.175 57 A CA 0.914 53.052 52.037 0.169 0.000 0.627 57 A CB -0.717 18.400 19.000 0.194 0.000 0.815 57 A HN 0.363 nan 8.150 nan 0.000 0.443 58 I N 0.323 120.955 120.570 0.103 0.000 2.916 58 I HA -0.008 4.161 4.170 -0.002 0.000 0.267 58 I C 1.568 177.749 176.117 0.107 0.000 1.263 58 I CA 0.470 61.826 61.300 0.093 0.000 1.471 58 I CB -0.376 37.512 38.000 -0.188 0.000 1.089 58 I HN 0.182 nan 8.210 nan 0.000 0.468 59 G N 0.772 109.637 108.800 0.108 0.000 3.008 59 G HA2 0.219 4.177 3.960 -0.002 0.000 0.272 59 G HA3 0.219 4.177 3.960 -0.002 0.000 0.272 59 G C -0.757 174.237 174.900 0.156 0.000 0.764 59 G CA -0.066 45.096 45.100 0.105 0.000 2.029 59 G HN 0.187 nan 8.290 nan 0.000 0.587 60 F N 1.340 121.259 119.950 -0.052 0.000 2.630 60 F HA 0.584 5.110 4.527 -0.002 0.000 0.325 60 F C -0.798 174.950 175.800 -0.087 0.000 1.184 60 F CA -1.122 56.824 58.000 -0.089 0.000 1.011 60 F CB 2.196 41.179 39.000 -0.028 0.000 1.268 60 F HN 0.083 nan 8.300 nan 0.000 0.480 61 S N 7.712 123.002 115.700 -0.685 0.000 2.620 61 S HA 0.426 4.895 4.470 -0.002 0.000 0.244 61 S C -2.421 171.847 174.600 -0.554 0.000 1.192 61 S CA -1.161 56.744 58.200 -0.492 0.000 1.148 61 S CB 1.358 64.396 63.200 -0.270 0.000 1.106 61 S HN 0.450 nan 8.310 nan 0.000 0.474 62 P HA -0.046 nan 4.420 nan 0.000 0.218 62 P C 1.484 178.656 177.300 -0.213 0.000 1.148 62 P CA 1.313 64.199 63.100 -0.357 0.000 0.822 62 P CB 0.172 31.744 31.700 -0.215 0.000 0.784 63 A N -0.522 122.196 122.820 -0.170 0.000 1.883 63 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 63 A C 2.172 179.688 177.584 -0.114 0.000 1.186 63 A CA 1.550 53.520 52.037 -0.112 0.000 0.624 63 A CB -1.651 17.300 19.000 -0.082 0.000 0.822 63 A HN 0.124 nan 8.150 nan 0.000 0.444 64 L N -0.878 120.258 121.223 -0.146 0.000 2.093 64 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 64 L C 2.707 179.509 176.870 -0.114 0.000 1.085 64 L CA 1.638 56.404 54.840 -0.123 0.000 0.755 64 L CB -0.888 41.084 42.059 -0.146 0.000 0.904 64 L HN 0.338 nan 8.230 nan 0.000 0.435 65 T N 0.014 114.472 114.554 -0.161 0.000 2.833 65 T HA -0.132 4.217 4.350 -0.002 0.000 0.269 65 T C 1.862 176.514 174.700 -0.080 0.000 1.054 65 T CA 1.259 63.283 62.100 -0.126 0.000 1.135 65 T CB -0.146 68.615 68.868 -0.178 0.000 0.869 65 T HN 0.438 nan 8.240 nan 0.000 0.466 66 A N 0.692 123.462 122.820 -0.084 0.000 2.167 66 A HA 0.487 4.806 4.320 -0.002 0.000 0.214 66 A C 2.118 179.677 177.584 -0.042 0.000 1.151 66 A CA 0.999 53.002 52.037 -0.056 0.000 0.735 66 A CB -0.364 18.603 19.000 -0.055 0.000 0.802 66 A HN 0.456 nan 8.150 nan 0.000 0.467 67 A N -1.565 121.228 122.820 -0.044 0.000 2.423 67 A HA 0.465 4.784 4.320 -0.002 0.000 0.246 67 A C 1.522 179.093 177.584 -0.021 0.000 1.278 67 A CA 0.806 52.825 52.037 -0.031 0.000 0.903 67 A CB -0.844 18.136 19.000 -0.034 0.000 0.997 67 A HN 1.697 nan 8.150 nan 0.000 0.510 68 G N -0.536 108.252 108.800 -0.020 0.000 2.179 68 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.257 68 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.257 68 G C -0.010 174.895 174.900 0.008 0.000 1.010 68 G CA 0.653 45.750 45.100 -0.006 0.000 0.736 68 G HN 0.665 nan 8.290 nan 0.000 0.513 69 Q N -1.553 118.249 119.800 0.003 0.000 2.378 69 Q HA 0.672 5.010 4.340 -0.002 0.000 0.276 69 Q C -0.429 175.613 176.000 0.069 0.000 1.083 69 Q CA -1.240 54.584 55.803 0.035 0.000 0.856 69 Q CB 1.513 30.259 28.738 0.013 0.000 1.383 69 Q HN 0.264 nan 8.270 nan 0.000 0.458 70 F N 0.727 120.649 119.950 -0.046 0.000 2.506 70 F HA 0.316 4.842 4.527 -0.002 0.000 0.371 70 F C 0.876 176.637 175.800 -0.065 0.000 1.078 70 F CA -0.210 57.761 58.000 -0.048 0.000 1.195 70 F CB 0.707 39.688 39.000 -0.031 0.000 1.099 70 F HN 0.643 nan 8.300 nan 0.000 0.548 71 G N 3.429 111.862 108.800 -0.612 0.000 3.042 71 G HA2 0.423 4.382 3.960 -0.002 0.000 0.212 71 G HA3 0.423 4.382 3.960 -0.002 0.000 0.212 71 G C 0.506 174.937 174.900 -0.783 0.000 1.166 71 G CA 0.194 44.932 45.100 -0.604 0.000 0.767 71 G HN 1.387 nan 8.290 nan 0.000 0.546 72 G N -1.768 106.123 108.800 -1.514 0.000 2.675 72 G HA2 0.291 4.250 3.960 -0.002 0.000 0.686 72 G HA3 0.291 4.250 3.960 -0.002 0.000 0.686 72 G C 0.663 175.333 174.900 -0.383 0.000 1.215 72 G CA -0.269 44.295 45.100 -0.893 0.000 0.777 72 G HN 0.916 nan 8.290 nan 0.000 0.638 73 G N -0.042 108.791 108.800 0.056 0.000 3.042 73 G HA2 0.628 4.587 3.960 -0.002 0.000 0.212 73 G HA3 0.628 4.587 3.960 -0.002 0.000 0.212 73 G C 1.639 176.646 174.900 0.179 0.000 1.166 73 G CA 1.631 46.841 45.100 0.184 0.000 0.767 73 G HN 2.651 nan 8.290 nan 0.000 0.546 74 G N 0.140 109.089 108.800 0.248 0.000 2.509 74 G HA2 0.110 4.069 3.960 -0.002 0.000 0.259 74 G HA3 0.110 4.069 3.960 -0.002 0.000 0.259 74 G C 0.877 175.920 174.900 0.237 0.000 1.169 74 G CA 0.202 45.402 45.100 0.165 0.000 0.953 74 G HN 1.324 nan 8.290 nan 0.000 0.563 75 A N 1.071 124.062 122.820 0.284 0.000 3.004 75 A HA 0.468 4.787 4.320 -0.002 0.000 0.252 75 A C 1.252 179.053 177.584 0.361 0.000 1.802 75 A CA 1.459 53.659 52.037 0.272 0.000 1.424 75 A CB -0.806 18.291 19.000 0.163 0.000 1.005 75 A HN 1.104 nan 8.150 nan 0.000 0.631 76 D N -1.345 119.295 120.400 0.400 0.000 2.369 76 D HA 0.238 4.877 4.640 -0.002 0.000 0.211 76 D C 1.097 177.588 176.300 0.319 0.000 1.077 76 D CA 0.508 54.764 54.000 0.426 0.000 0.842 76 D CB -0.334 40.735 40.800 0.449 0.000 0.947 76 D HN 0.706 nan 8.370 nan 0.000 0.509 77 G N 0.715 109.672 108.800 0.261 0.000 2.148 77 G HA2 -0.383 3.576 3.960 -0.002 0.000 0.254 77 G HA3 -0.383 3.576 3.960 -0.002 0.000 0.254 77 G C 1.250 176.297 174.900 0.245 0.000 0.981 77 G CA 0.985 46.237 45.100 0.254 0.000 0.670 77 G HN 0.661 nan 8.290 nan 0.000 0.528 78 S N -0.309 115.554 115.700 0.271 0.000 2.400 78 S HA -0.038 4.431 4.470 -0.002 0.000 0.232 78 S C 2.213 176.932 174.600 0.198 0.000 1.025 78 S CA 1.361 59.757 58.200 0.326 0.000 0.993 78 S CB -0.195 63.215 63.200 0.351 0.000 0.808 78 S HN 0.970 nan 8.310 nan 0.000 0.478 79 I N 0.486 121.123 120.570 0.112 0.000 2.567 79 I HA -0.068 4.101 4.170 -0.002 0.000 0.257 79 I C 1.755 177.838 176.117 -0.057 0.000 1.184 79 I CA 1.203 62.518 61.300 0.025 0.000 1.451 79 I CB -0.025 37.999 38.000 0.040 0.000 1.089 79 I HN 0.355 nan 8.210 nan 0.000 0.441 80 I N -0.320 120.180 120.570 -0.117 0.000 2.899 80 I HA 0.010 4.179 4.170 -0.002 0.000 0.257 80 I C 2.617 178.546 176.117 -0.313 0.000 1.115 80 I CA 0.806 61.899 61.300 -0.344 0.000 1.451 80 I CB -0.550 37.002 38.000 -0.747 0.000 1.251 80 I HN 0.085 nan 8.210 nan 0.000 0.456 81 A N 0.531 123.280 122.820 -0.119 0.000 1.908 81 A HA -0.185 4.133 4.320 -0.002 0.000 0.218 81 A C 1.514 178.844 177.584 -0.423 0.000 1.181 81 A CA 1.548 53.534 52.037 -0.086 0.000 0.627 81 A CB -0.660 18.322 19.000 -0.031 0.000 0.818 81 A HN 0.502 nan 8.150 nan 0.000 0.445 82 H N -0.507 118.589 119.070 0.044 0.000 2.481 82 H HA 0.200 4.755 4.556 -0.002 0.000 0.273 82 H C 1.523 176.813 175.328 -0.064 0.000 1.145 82 H CA 0.527 56.577 56.048 0.004 0.000 0.964 82 H CB -0.030 29.746 29.762 0.024 0.000 1.722 82 H HN 0.647 nan 8.280 nan 0.000 0.573 83 S N 1.038 116.721 115.700 -0.027 0.000 2.419 83 S HA -0.254 4.215 4.470 -0.002 0.000 0.235 83 S C 1.968 176.525 174.600 -0.072 0.000 1.019 83 S CA 1.274 59.429 58.200 -0.074 0.000 0.982 83 S CB -0.178 62.967 63.200 -0.093 0.000 0.789 83 S HN 0.597 nan 8.310 nan 0.000 0.490 84 N N 2.338 121.019 118.700 -0.032 0.000 2.205 84 N HA -0.144 4.595 4.740 -0.002 0.000 0.186 84 N C 1.594 177.081 175.510 -0.038 0.000 1.015 84 N CA 1.549 54.587 53.050 -0.020 0.000 0.862 84 N CB -0.453 38.040 38.487 0.011 0.000 0.986 84 N HN 0.427 nan 8.380 nan 0.000 0.429 85 I N 1.339 121.876 120.570 -0.055 0.000 2.512 85 I HA -0.000 4.169 4.170 -0.002 0.000 0.247 85 I C 2.252 178.122 176.117 -0.411 0.000 1.094 85 I CA 0.622 61.858 61.300 -0.106 0.000 1.427 85 I CB -0.969 37.010 38.000 -0.035 0.000 1.149 85 I HN 0.148 nan 8.210 nan 0.000 0.438 86 E N 0.653 120.532 120.200 -0.535 0.000 2.150 86 E HA -0.172 4.176 4.350 -0.002 0.000 0.193 86 E C 1.856 178.050 176.600 -0.676 0.000 0.985 86 E CA 0.841 56.615 56.400 -1.043 0.000 0.814 86 E CB -0.029 29.345 29.700 -0.543 0.000 0.752 86 E HN 0.184 nan 8.360 nan 0.000 0.466 87 L N 0.200 121.245 121.223 -0.298 0.000 2.622 87 L HA -0.011 4.328 4.340 -0.002 0.000 0.233 87 L C 1.808 178.642 176.870 -0.060 0.000 1.156 87 L CA 0.729 55.492 54.840 -0.129 0.000 0.866 87 L CB -0.327 41.692 42.059 -0.066 0.000 0.980 87 L HN 0.023 nan 8.230 nan 0.000 0.448 88 A N -1.918 120.853 122.820 -0.082 0.000 2.275 88 A HA 0.136 4.455 4.320 -0.002 0.000 0.212 88 A C 0.522 178.237 177.584 0.219 0.000 1.201 88 A CA -0.277 51.794 52.037 0.057 0.000 0.843 88 A CB -0.344 18.694 19.000 0.064 0.000 0.873 88 A HN 0.085 nan 8.150 nan 0.000 0.492 89 F N 0.266 120.231 119.950 0.026 0.000 2.529 89 F HA 0.256 4.782 4.527 -0.002 0.000 0.365 89 F C -1.341 174.468 175.800 0.015 0.000 1.102 89 F CA -2.091 55.916 58.000 0.012 0.000 1.271 89 F CB 0.172 39.173 39.000 0.001 0.000 1.120 89 F HN 0.032 nan 8.300 nan 0.000 0.579 90 P HA -0.178 nan 4.420 nan 0.000 0.217 90 P C 1.092 178.462 177.300 0.117 0.000 1.148 90 P CA 2.018 65.179 63.100 0.101 0.000 0.828 90 P CB 0.210 31.933 31.700 0.039 0.000 0.783 91 A N -1.275 121.617 122.820 0.121 0.000 2.235 91 A HA -0.021 4.298 4.320 -0.002 0.000 0.208 91 A C 1.365 179.078 177.584 0.215 0.000 1.172 91 A CA 0.844 52.949 52.037 0.113 0.000 0.786 91 A CB -0.732 18.235 19.000 -0.055 0.000 0.804 91 A HN 0.107 nan 8.150 nan 0.000 0.479 92 N N 0.462 119.290 118.700 0.214 0.000 2.328 92 N HA 0.172 4.911 4.740 -0.002 0.000 0.247 92 N C 0.454 176.048 175.510 0.140 0.000 1.165 92 N CA 0.359 53.541 53.050 0.220 0.000 0.873 92 N CB 0.659 39.245 38.487 0.165 0.000 1.125 92 N HN 0.356 nan 8.380 nan 0.000 0.513 93 G N -1.309 107.569 108.800 0.131 0.000 2.503 93 G HA2 0.430 4.389 3.960 -0.002 0.000 0.257 93 G HA3 0.430 4.389 3.960 -0.002 0.000 0.257 93 G C 0.968 175.920 174.900 0.087 0.000 1.214 93 G CA 0.129 45.286 45.100 0.096 0.000 0.839 93 G HN 0.218 nan 8.290 nan 0.000 0.559 94 G N -0.361 108.484 108.800 0.074 0.000 2.153 94 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.252 94 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.252 94 G C 0.797 175.732 174.900 0.058 0.000 0.994 94 G CA 0.669 45.812 45.100 0.072 0.000 0.698 94 G HN 0.740 nan 8.290 nan 0.000 0.521 95 L N -0.332 120.922 121.223 0.052 0.000 2.731 95 L HA 0.148 4.487 4.340 -0.002 0.000 0.240 95 L C 2.637 179.526 176.870 0.031 0.000 1.120 95 L CA 0.766 55.632 54.840 0.043 0.000 0.913 95 L CB -0.162 41.922 42.059 0.041 0.000 1.213 95 L HN 0.188 nan 8.230 nan 0.000 0.515 96 T N -0.008 114.562 114.554 0.027 0.000 2.624 96 T HA -0.226 4.123 4.350 -0.002 0.000 0.268 96 T C 1.332 176.041 174.700 0.014 0.000 1.041 96 T CA 2.021 64.128 62.100 0.011 0.000 1.159 96 T CB -0.184 68.691 68.868 0.013 0.000 0.863 96 T HN 0.293 nan 8.240 nan 0.000 0.434 97 D N 0.695 121.114 120.400 0.032 0.000 2.117 97 D HA -0.066 4.573 4.640 -0.002 0.000 0.197 97 D C 2.394 178.736 176.300 0.071 0.000 0.987 97 D CA 1.307 55.333 54.000 0.044 0.000 0.829 97 D CB -0.677 40.153 40.800 0.049 0.000 0.961 97 D HN 0.365 nan 8.370 nan 0.000 0.460 98 T N 0.670 115.279 114.554 0.093 0.000 2.708 98 T HA -0.092 4.257 4.350 -0.002 0.000 0.266 98 T C 2.299 177.032 174.700 0.056 0.000 1.037 98 T CA 0.781 62.982 62.100 0.169 0.000 1.146 98 T CB -0.434 68.539 68.868 0.174 0.000 0.865 98 T HN -0.033 nan 8.240 nan 0.000 0.435 99 V N 1.774 121.685 119.914 -0.005 0.000 2.332 99 V HA -0.157 3.962 4.120 -0.002 0.000 0.248 99 V C 2.697 178.719 176.094 -0.121 0.000 1.055 99 V CA 1.609 63.856 62.300 -0.087 0.000 1.038 99 V CB -0.523 31.248 31.823 -0.087 0.000 0.651 99 V HN 0.416 nan 8.190 nan 0.000 0.450 100 E N 0.147 120.307 120.200 -0.066 0.000 2.106 100 E HA -0.118 4.231 4.350 -0.002 0.000 0.192 100 E C 2.373 178.937 176.600 -0.059 0.000 0.984 100 E CA 1.385 57.747 56.400 -0.064 0.000 0.806 100 E CB -0.579 29.105 29.700 -0.027 0.000 0.750 100 E HN 0.573 nan 8.360 nan 0.000 0.458 101 A N 1.302 124.105 122.820 -0.028 0.000 1.883 101 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 101 A C 2.385 179.877 177.584 -0.155 0.000 1.186 101 A CA 1.225 53.247 52.037 -0.025 0.000 0.624 101 A CB -0.761 18.314 19.000 0.125 0.000 0.822 101 A HN 0.197 nan 8.150 nan 0.000 0.444 102 L N -1.156 119.911 121.223 -0.260 0.000 2.141 102 L HA -0.147 4.192 4.340 -0.002 0.000 0.209 102 L C 2.753 179.517 176.870 -0.176 0.000 1.094 102 L CA 1.492 56.149 54.840 -0.304 0.000 0.763 102 L CB -0.461 41.397 42.059 -0.335 0.000 0.908 102 L HN 0.508 nan 8.230 nan 0.000 0.437 103 R N 0.689 121.067 120.500 -0.204 0.000 2.083 103 R HA -0.216 4.123 4.340 -0.002 0.000 0.237 103 R C 2.333 178.655 176.300 0.035 0.000 1.137 103 R CA 1.684 57.678 56.100 -0.177 0.000 0.951 103 R CB -0.288 29.895 30.300 -0.195 0.000 0.851 103 R HN 0.313 nan 8.270 nan 0.000 0.434 104 A N 0.325 123.142 122.820 -0.005 0.000 1.908 104 A HA -0.114 4.205 4.320 -0.002 0.000 0.218 104 A C 2.305 179.910 177.584 0.035 0.000 1.181 104 A CA 1.744 53.791 52.037 0.017 0.000 0.627 104 A CB -0.591 18.408 19.000 -0.002 0.000 0.818 104 A HN 0.253 nan 8.150 nan 0.000 0.445 105 V N -0.148 119.787 119.914 0.035 0.000 2.343 105 V HA -0.171 3.948 4.120 -0.002 0.000 0.247 105 V C 2.811 179.007 176.094 0.170 0.000 1.051 105 V CA 1.969 64.335 62.300 0.109 0.000 1.036 105 V CB -1.449 30.402 31.823 0.047 0.000 0.654 105 V HN 0.615 nan 8.190 nan 0.000 0.451 106 G N -0.294 108.611 108.800 0.176 0.000 2.418 106 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.217 106 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.217 106 G C 1.588 176.558 174.900 0.117 0.000 1.158 106 G CA 0.919 46.151 45.100 0.221 0.000 0.771 106 G HN 0.477 nan 8.290 nan 0.000 0.545 107 I N 0.896 121.549 120.570 0.138 0.000 2.252 107 I HA -0.165 4.004 4.170 -0.002 0.000 0.245 107 I C 2.503 178.596 176.117 -0.040 0.000 1.102 107 I CA 1.195 62.516 61.300 0.035 0.000 1.385 107 I CB -0.350 37.693 38.000 0.071 0.000 1.064 107 I HN 0.219 nan 8.210 nan 0.000 0.414 108 N N -0.367 118.292 118.700 -0.068 0.000 2.223 108 N HA -0.165 4.574 4.740 -0.002 0.000 0.185 108 N C 1.489 176.792 175.510 -0.344 0.000 1.016 108 N CA 0.876 53.799 53.050 -0.211 0.000 0.863 108 N CB -0.044 38.268 38.487 -0.291 0.000 0.983 108 N HN 0.409 nan 8.380 nan 0.000 0.429 109 H N -0.586 118.426 119.070 -0.097 0.000 2.551 109 H HA 0.198 4.753 4.556 -0.002 0.000 0.271 109 H C 0.980 176.190 175.328 -0.197 0.000 0.984 109 H CA 0.496 56.448 56.048 -0.161 0.000 1.164 109 H CB 0.522 30.151 29.762 -0.221 0.000 1.437 109 H HN 0.247 nan 8.280 nan 0.000 0.550 110 G N 2.088 110.841 108.800 -0.078 0.000 2.323 110 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.292 110 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.292 110 G C 0.407 175.218 174.900 -0.148 0.000 1.040 110 G CA 0.598 45.630 45.100 -0.113 0.000 0.942 110 G HN 0.382 nan 8.290 nan 0.000 0.506 111 V N -2.176 117.653 119.914 -0.142 0.000 2.769 111 V HA 0.932 5.051 4.120 -0.002 0.000 0.312 111 V C 0.800 176.876 176.094 -0.030 0.000 1.058 111 V CA -0.387 61.829 62.300 -0.141 0.000 0.952 111 V CB 1.647 33.278 31.823 -0.320 0.000 1.019 111 V HN 1.382 nan 8.190 nan 0.000 0.445 112 S N 1.973 117.700 115.700 0.044 0.000 2.579 112 S HA 0.291 4.760 4.470 -0.002 0.000 0.275 112 S C 0.577 175.273 174.600 0.161 0.000 1.345 112 S CA -0.168 58.037 58.200 0.010 0.000 1.031 112 S CB 0.211 63.439 63.200 0.045 0.000 0.892 112 S HN 0.591 nan 8.310 nan 0.000 0.529 113 F N 1.929 121.928 119.950 0.081 0.000 2.171 113 F HA 0.132 4.658 4.527 -0.002 0.000 0.300 113 F C 2.586 178.440 175.800 0.090 0.000 1.090 113 F CA 0.786 58.829 58.000 0.073 0.000 1.293 113 F CB -1.502 37.526 39.000 0.046 0.000 1.013 113 F HN 0.811 nan 8.300 nan 0.000 0.486 114 G N -0.428 108.536 108.800 0.274 0.000 2.404 114 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.215 114 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.215 114 G C 1.424 176.393 174.900 0.116 0.000 1.174 114 G CA 0.913 46.110 45.100 0.160 0.000 0.780 114 G HN 0.202 nan 8.290 nan 0.000 0.537 115 D N 0.081 120.566 120.400 0.141 0.000 2.097 115 D HA -0.096 4.543 4.640 -0.002 0.000 0.195 115 D C 2.389 178.855 176.300 0.277 0.000 0.989 115 D CA 0.519 54.632 54.000 0.188 0.000 0.827 115 D CB -0.424 40.580 40.800 0.340 0.000 0.966 115 D HN 0.190 nan 8.370 nan 0.000 0.456 116 L N 0.806 122.257 121.223 0.380 0.000 2.043 116 L HA -0.154 4.185 4.340 -0.002 0.000 0.212 116 L C 2.065 179.058 176.870 0.206 0.000 1.075 116 L CA 1.466 56.524 54.840 0.364 0.000 0.752 116 L CB -0.513 41.744 42.059 0.330 0.000 0.891 116 L HN 0.052 nan 8.230 nan 0.000 0.432 117 I N -0.990 119.673 120.570 0.155 0.000 2.226 117 I HA -0.274 3.895 4.170 -0.002 0.000 0.245 117 I C 2.476 178.641 176.117 0.081 0.000 1.100 117 I CA 0.885 62.240 61.300 0.092 0.000 1.374 117 I CB -0.424 37.628 38.000 0.087 0.000 1.057 117 I HN 0.362 nan 8.210 nan 0.000 0.413 118 Q N 0.051 119.915 119.800 0.107 0.000 2.084 118 Q HA -0.214 4.125 4.340 -0.002 0.000 0.202 118 Q C 2.162 178.179 176.000 0.028 0.000 0.978 118 Q CA 1.808 57.674 55.803 0.105 0.000 0.844 118 Q CB -0.630 28.207 28.738 0.165 0.000 0.898 118 Q HN 0.503 nan 8.270 nan 0.000 0.426 119 F N 1.132 120.910 119.950 -0.287 0.000 2.084 119 F HA -0.157 4.369 4.527 -0.002 0.000 0.296 119 F C 2.232 177.828 175.800 -0.340 0.000 1.111 119 F CA 1.379 58.908 58.000 -0.786 0.000 1.224 119 F CB -0.142 38.176 39.000 -1.137 0.000 0.991 119 F HN 0.071 nan 8.300 nan 0.000 0.471 120 A N -0.631 122.131 122.820 -0.097 0.000 1.978 120 A HA -0.181 4.138 4.320 -0.002 0.000 0.220 120 A C 2.095 179.689 177.584 0.016 0.000 1.170 120 A CA 2.225 54.249 52.037 -0.023 0.000 0.636 120 A CB -1.349 17.668 19.000 0.028 0.000 0.810 120 A HN 0.464 nan 8.150 nan 0.000 0.448 121 T N -0.021 114.513 114.554 -0.034 0.000 2.777 121 T HA 0.049 4.398 4.350 -0.002 0.000 0.266 121 T C 2.251 176.876 174.700 -0.126 0.000 1.040 121 T CA 1.434 63.520 62.100 -0.023 0.000 1.141 121 T CB -0.365 68.501 68.868 -0.004 0.000 0.868 121 T HN 0.591 nan 8.240 nan 0.000 0.444 122 A N 0.807 123.491 122.820 -0.227 0.000 1.898 122 A HA -0.005 4.314 4.320 -0.002 0.000 0.216 122 A C 2.540 179.917 177.584 -0.345 0.000 1.181 122 A CA 1.149 53.020 52.037 -0.276 0.000 0.620 122 A CB -0.860 17.958 19.000 -0.304 0.000 0.819 122 A HN 0.351 nan 8.150 nan 0.000 0.442 123 V N -0.233 119.397 119.914 -0.474 0.000 2.379 123 V HA -0.107 4.012 4.120 -0.002 0.000 0.245 123 V C 2.796 178.680 176.094 -0.349 0.000 1.044 123 V CA 1.733 63.783 62.300 -0.417 0.000 1.036 123 V CB -1.275 30.247 31.823 -0.501 0.000 0.664 123 V HN 0.596 nan 8.190 nan 0.000 0.453 124 G N -0.492 108.106 108.800 -0.337 0.000 2.421 124 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.216 124 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.216 124 G C 1.599 176.236 174.900 -0.439 0.000 1.171 124 G CA 0.996 45.691 45.100 -0.674 0.000 0.775 124 G HN 0.401 nan 8.290 nan 0.000 0.543 125 M N 1.745 121.180 119.600 -0.274 0.000 2.279 125 M HA -0.086 4.393 4.480 -0.002 0.000 0.264 125 M C 2.886 179.046 176.300 -0.232 0.000 1.062 125 M CA 1.523 56.681 55.300 -0.236 0.000 1.099 125 M CB -0.313 32.159 32.600 -0.214 0.000 1.394 125 M HN 0.441 nan 8.290 nan 0.000 0.426 126 S N 0.386 115.947 115.700 -0.233 0.000 2.474 126 S HA -0.080 4.389 4.470 -0.002 0.000 0.235 126 S C 1.257 175.756 174.600 -0.167 0.000 0.997 126 S CA 0.980 59.071 58.200 -0.183 0.000 0.949 126 S CB -0.497 62.602 63.200 -0.169 0.000 0.766 126 S HN 0.462 nan 8.310 nan 0.000 0.517 127 N N 0.463 119.031 118.700 -0.219 0.000 2.398 127 N HA 0.162 4.901 4.740 -0.002 0.000 0.188 127 N C -0.568 174.856 175.510 -0.143 0.000 1.122 127 N CA 0.152 53.089 53.050 -0.188 0.000 0.866 127 N CB -0.148 38.179 38.487 -0.267 0.000 0.970 127 N HN 0.399 nan 8.380 nan 0.000 0.462 128 c N 2.558 121.077 118.600 -0.136 0.000 2.264 128 c HA 0.398 4.967 4.570 -0.002 0.000 0.324 128 c C -2.199 171.863 174.090 -0.046 0.000 1.267 128 c CA -1.756 54.524 56.329 -0.082 0.000 1.618 128 c CB 1.365 43.831 42.510 -0.074 0.000 2.278 128 c HN 0.135 nan 8.230 nan 0.000 0.499 129 P HA 0.225 nan 4.420 nan 0.000 0.264 129 P C 0.975 178.298 177.300 0.039 0.000 1.183 129 P CA 1.789 64.888 63.100 -0.003 0.000 0.763 129 P CB 0.354 32.053 31.700 -0.002 0.000 0.807 130 G N 1.471 110.296 108.800 0.042 0.000 2.234 130 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.235 130 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.235 130 G C 0.362 175.340 174.900 0.130 0.000 0.997 130 G CA -0.052 45.111 45.100 0.105 0.000 0.623 130 G HN 0.579 nan 8.290 nan 0.000 0.514 131 S N 3.314 119.001 115.700 -0.021 0.000 2.562 131 S HA 0.505 4.973 4.470 -0.002 0.000 0.281 131 S C -1.234 173.244 174.600 -0.204 0.000 1.333 131 S CA -0.157 57.863 58.200 -0.299 0.000 1.052 131 S CB 1.552 64.549 63.200 -0.338 0.000 0.884 131 S HN 0.542 nan 8.310 nan 0.000 0.506 132 P HA 0.302 nan 4.420 nan 0.000 0.279 132 P C -0.858 176.372 177.300 -0.118 0.000 1.276 132 P CA -0.765 62.270 63.100 -0.108 0.000 0.801 132 P CB 0.735 32.406 31.700 -0.049 0.000 1.127 133 R N 0.589 121.044 120.500 -0.075 0.000 2.198 133 R HA 0.386 4.725 4.340 -0.002 0.000 0.339 133 R C -0.060 176.197 176.300 -0.071 0.000 1.020 133 R CA -0.550 55.505 56.100 -0.076 0.000 0.864 133 R CB -0.089 30.182 30.300 -0.048 0.000 1.105 133 R HN 0.450 nan 8.270 nan 0.000 0.463 134 L N 2.758 123.925 121.223 -0.093 0.000 2.417 134 L HA 0.177 4.516 4.340 -0.002 0.000 0.268 134 L C 0.881 177.724 176.870 -0.045 0.000 1.158 134 L CA -0.027 54.761 54.840 -0.087 0.000 0.819 134 L CB 0.797 42.788 42.059 -0.114 0.000 1.112 134 L HN 0.586 nan 8.230 nan 0.000 0.458 135 E N 2.041 122.219 120.200 -0.037 0.000 2.398 135 E HA 0.068 4.417 4.350 -0.002 0.000 0.263 135 E C -1.533 175.095 176.600 0.046 0.000 1.046 135 E CA -0.311 56.082 56.400 -0.013 0.000 0.908 135 E CB 0.776 30.451 29.700 -0.041 0.000 0.963 135 E HN 0.346 nan 8.360 nan 0.000 0.431 136 F N 5.771 125.646 119.950 -0.124 0.000 2.612 136 F HA 0.354 4.880 4.527 -0.002 0.000 0.332 136 F C -2.009 173.681 175.800 -0.184 0.000 1.167 136 F CA -1.021 56.882 58.000 -0.162 0.000 0.970 136 F CB 0.711 39.618 39.000 -0.155 0.000 1.234 136 F HN 0.325 nan 8.300 nan 0.000 0.453 137 L N 4.521 125.218 121.223 -0.876 0.000 2.325 137 L HA 0.657 4.996 4.340 -0.002 0.000 0.278 137 L C 0.152 176.349 176.870 -1.121 0.000 1.023 137 L CA -0.372 53.997 54.840 -0.785 0.000 0.811 137 L CB 1.859 43.678 42.059 -0.401 0.000 1.249 137 L HN 0.682 nan 8.230 nan 0.000 0.431 138 T N 0.561 114.626 114.554 -0.815 0.000 2.924 138 T HA 0.679 5.028 4.350 -0.002 0.000 0.291 138 T C 0.366 174.933 174.700 -0.223 0.000 1.045 138 T CA 0.239 62.018 62.100 -0.535 0.000 1.015 138 T CB 1.446 70.129 68.868 -0.309 0.000 1.103 138 T HN 0.865 nan 8.240 nan 0.000 0.496 139 G N 2.263 111.007 108.800 -0.093 0.000 2.198 139 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.156 139 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.156 139 G C -0.016 174.844 174.900 -0.068 0.000 1.012 139 G CA -0.553 44.516 45.100 -0.052 0.000 0.692 139 G HN 0.807 nan 8.290 nan 0.000 0.492 140 R N 1.278 121.680 120.500 -0.164 0.000 2.491 140 R HA 0.486 4.825 4.340 -0.002 0.000 0.283 140 R C 1.040 177.349 176.300 0.015 0.000 1.072 140 R CA 0.561 56.515 56.100 -0.244 0.000 1.048 140 R CB 0.984 30.908 30.300 -0.626 0.000 0.983 140 R HN 0.259 nan 8.270 nan 0.000 0.450 141 S N 1.161 116.972 115.700 0.184 0.000 2.563 141 S HA -0.093 4.376 4.470 -0.002 0.000 0.284 141 S C 1.029 175.708 174.600 0.133 0.000 1.331 141 S CA -0.256 58.038 58.200 0.156 0.000 1.047 141 S CB 0.511 63.828 63.200 0.196 0.000 0.859 141 S HN 0.687 nan 8.310 nan 0.000 0.514 142 N N 2.017 120.750 118.700 0.054 0.000 2.412 142 N HA 0.098 4.836 4.740 -0.002 0.000 0.184 142 N C -0.313 175.215 175.510 0.030 0.000 1.101 142 N CA 0.109 53.154 53.050 -0.008 0.000 0.881 142 N CB 0.125 38.529 38.487 -0.138 0.000 0.969 142 N HN 0.397 nan 8.380 nan 0.000 0.459 143 S N -0.265 115.484 115.700 0.082 0.000 2.545 143 S HA 0.493 4.962 4.470 -0.002 0.000 0.275 143 S C -0.415 174.294 174.600 0.182 0.000 1.299 143 S CA -0.668 57.595 58.200 0.106 0.000 1.048 143 S CB 1.140 64.389 63.200 0.081 0.000 0.938 143 S HN 0.410 nan 8.310 nan 0.000 0.496 144 S N 2.677 118.520 115.700 0.237 0.000 2.570 144 S HA 0.535 5.004 4.470 -0.002 0.000 0.270 144 S C -1.594 173.214 174.600 0.348 0.000 1.149 144 S CA -1.120 57.265 58.200 0.310 0.000 0.837 144 S CB 1.201 64.626 63.200 0.375 0.000 1.124 144 S HN 0.624 nan 8.310 nan 0.000 0.465 145 Q N 0.449 120.332 119.800 0.138 0.000 2.301 145 Q HA 0.525 4.864 4.340 -0.002 0.000 0.267 145 Q C -2.763 173.117 176.000 -0.200 0.000 1.035 145 Q CA -2.454 53.221 55.803 -0.212 0.000 0.856 145 Q CB 1.510 29.961 28.738 -0.479 0.000 1.337 145 Q HN 0.415 nan 8.270 nan 0.000 0.450 146 P HA -0.058 nan 4.420 nan 0.000 0.268 146 P C -0.591 176.837 177.300 0.213 0.000 1.204 146 P CA 0.169 63.170 63.100 -0.165 0.000 0.768 146 P CB 0.689 32.284 31.700 -0.175 0.000 0.842 147 S N 3.936 119.791 115.700 0.258 0.000 2.572 147 S HA 0.237 4.706 4.470 -0.002 0.000 0.279 147 S C -2.139 172.663 174.600 0.337 0.000 1.341 147 S CA -1.018 57.359 58.200 0.295 0.000 1.043 147 S CB -0.496 62.883 63.200 0.298 0.000 0.887 147 S HN 0.206 nan 8.310 nan 0.000 0.516 148 P HA 0.304 nan 4.420 nan 0.000 0.272 148 P C -2.321 174.957 177.300 -0.036 0.000 1.230 148 P CA -1.150 62.012 63.100 0.104 0.000 0.788 148 P CB 0.150 31.846 31.700 -0.006 0.000 0.949 149 P HA 0.052 nan 4.420 nan 0.000 0.279 149 P C -0.521 176.508 177.300 -0.452 0.000 1.276 149 P CA -0.182 62.459 63.100 -0.765 0.000 0.801 149 P CB 0.373 31.691 31.700 -0.637 0.000 1.127 150 S N -1.331 114.077 115.700 -0.486 0.000 3.641 150 S HA -0.122 4.347 4.470 -0.002 0.000 0.346 150 S C 0.746 175.244 174.600 -0.170 0.000 1.074 150 S CA 0.555 58.602 58.200 -0.256 0.000 1.026 150 S CB -2.041 61.054 63.200 -0.176 0.000 0.908 150 S HN 0.482 nan 8.310 nan 0.000 0.479 151 L N -0.699 120.421 121.223 -0.172 0.000 2.731 151 L HA 0.388 4.727 4.340 -0.002 0.000 0.240 151 L C 0.507 177.320 176.870 -0.095 0.000 1.120 151 L CA 0.300 55.082 54.840 -0.098 0.000 0.913 151 L CB 0.218 42.236 42.059 -0.070 0.000 1.213 151 L HN 0.351 nan 8.230 nan 0.000 0.515 152 I N 1.257 121.739 120.570 -0.148 0.000 2.315 152 I HA 0.256 4.425 4.170 -0.002 0.000 0.291 152 I C -2.024 174.043 176.117 -0.084 0.000 1.006 152 I CA -1.822 59.348 61.300 -0.217 0.000 1.265 152 I CB 1.092 38.858 38.000 -0.389 0.000 1.387 152 I HN -0.219 nan 8.210 nan 0.000 0.475 153 P HA 0.137 nan 4.420 nan 0.000 0.268 153 P C -0.020 177.360 177.300 0.134 0.000 1.204 153 P CA -0.100 63.075 63.100 0.126 0.000 0.768 153 P CB 0.695 32.542 31.700 0.246 0.000 0.842 154 G N 2.916 111.790 108.800 0.123 0.000 2.471 154 G HA2 0.415 4.374 3.960 -0.002 0.000 0.332 154 G HA3 0.415 4.374 3.960 -0.002 0.000 0.332 154 G C -1.866 173.120 174.900 0.143 0.000 1.176 154 G CA -1.333 43.858 45.100 0.152 0.000 0.949 154 G HN 0.259 nan 8.290 nan 0.000 0.488 155 P HA 0.000 nan 4.420 nan 0.000 0.226 155 P C 1.310 178.575 177.300 -0.059 0.000 1.153 155 P CA 1.084 64.211 63.100 0.045 0.000 0.777 155 P CB 0.357 32.074 31.700 0.029 0.000 0.794 156 G N -0.923 107.858 108.800 -0.032 0.000 3.088 156 G HA2 0.026 3.984 3.960 -0.002 0.000 0.217 156 G HA3 0.026 3.984 3.960 -0.002 0.000 0.217 156 G C 0.457 175.381 174.900 0.039 0.000 1.159 156 G CA -0.323 44.748 45.100 -0.048 0.000 0.760 156 G HN 0.307 nan 8.290 nan 0.000 0.550 157 N N 1.045 119.779 118.700 0.058 0.000 2.503 157 N HA 0.308 5.047 4.740 -0.002 0.000 0.267 157 N C 0.535 176.066 175.510 0.035 0.000 1.214 157 N CA -0.062 53.022 53.050 0.057 0.000 0.959 157 N CB 0.795 39.325 38.487 0.072 0.000 1.142 157 N HN 0.170 nan 8.380 nan 0.000 0.455 158 T N -2.002 112.571 114.554 0.031 0.000 2.828 158 T HA 0.077 4.426 4.350 -0.002 0.000 0.290 158 T C 1.493 176.210 174.700 0.028 0.000 1.019 158 T CA -0.866 61.245 62.100 0.019 0.000 1.031 158 T CB 0.861 69.738 68.868 0.016 0.000 1.001 158 T HN 0.128 nan 8.240 nan 0.000 0.531 159 V N 2.001 121.926 119.914 0.017 0.000 2.392 159 V HA -0.183 3.936 4.120 -0.002 0.000 0.249 159 V C 2.997 179.116 176.094 0.042 0.000 1.059 159 V CA 2.506 64.823 62.300 0.028 0.000 1.051 159 V CB -1.367 30.461 31.823 0.009 0.000 0.658 159 V HN 1.116 nan 8.190 nan 0.000 0.455 160 T N 0.332 114.906 114.554 0.032 0.000 2.684 160 T HA -0.193 4.155 4.350 -0.002 0.000 0.267 160 T C 2.036 176.763 174.700 0.045 0.000 1.036 160 T CA 1.726 63.848 62.100 0.036 0.000 1.148 160 T CB -0.421 68.462 68.868 0.025 0.000 0.863 160 T HN 0.591 nan 8.240 nan 0.000 0.436 161 A N 0.768 123.614 122.820 0.044 0.000 1.930 161 A HA 0.032 4.350 4.320 -0.002 0.000 0.217 161 A C 2.277 179.902 177.584 0.068 0.000 1.175 161 A CA 1.057 53.123 52.037 0.049 0.000 0.627 161 A CB -0.695 18.331 19.000 0.043 0.000 0.815 161 A HN 0.528 nan 8.150 nan 0.000 0.443 162 I N -0.338 120.279 120.570 0.080 0.000 2.252 162 I HA -0.222 3.947 4.170 -0.002 0.000 0.245 162 I C 2.229 178.420 176.117 0.124 0.000 1.102 162 I CA 0.976 62.342 61.300 0.110 0.000 1.385 162 I CB -0.212 37.857 38.000 0.115 0.000 1.064 162 I HN 0.288 nan 8.210 nan 0.000 0.414 163 L N -0.038 121.248 121.223 0.106 0.000 2.156 163 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 163 L C 1.979 178.916 176.870 0.110 0.000 1.095 163 L CA 0.985 55.894 54.840 0.115 0.000 0.770 163 L CB -0.647 41.469 42.059 0.095 0.000 0.914 163 L HN 0.230 nan 8.230 nan 0.000 0.439 164 D N -0.111 120.340 120.400 0.086 0.000 2.117 164 D HA -0.163 4.476 4.640 -0.002 0.000 0.198 164 D C 2.223 178.572 176.300 0.080 0.000 0.982 164 D CA 0.897 54.940 54.000 0.070 0.000 0.828 164 D CB 0.008 40.836 40.800 0.048 0.000 0.967 164 D HN 0.054 nan 8.370 nan 0.000 0.464 165 R N 0.357 120.912 120.500 0.092 0.000 2.062 165 R HA -0.012 4.327 4.340 -0.002 0.000 0.231 165 R C 2.072 178.469 176.300 0.162 0.000 1.136 165 R CA 1.191 57.351 56.100 0.100 0.000 0.948 165 R CB -0.466 29.892 30.300 0.097 0.000 0.845 165 R HN 0.029 nan 8.270 nan 0.000 0.430 166 M N -0.343 119.388 119.600 0.218 0.000 2.159 166 M HA 0.018 4.497 4.480 -0.002 0.000 0.263 166 M C 2.197 178.688 176.300 0.319 0.000 1.063 166 M CA 1.809 57.317 55.300 0.347 0.000 1.110 166 M CB -1.366 31.434 32.600 0.334 0.000 1.374 166 M HN 0.437 nan 8.290 nan 0.000 0.411 167 G N 0.075 108.996 108.800 0.201 0.000 2.422 167 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.218 167 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.218 167 G C 1.234 176.185 174.900 0.086 0.000 1.146 167 G CA 1.311 46.492 45.100 0.136 0.000 0.769 167 G HN 0.462 nan 8.290 nan 0.000 0.547 168 D N 1.118 121.567 120.400 0.081 0.000 2.097 168 D HA -0.017 4.621 4.640 -0.002 0.000 0.195 168 D C 2.633 178.963 176.300 0.050 0.000 0.989 168 D CA 1.487 55.510 54.000 0.039 0.000 0.827 168 D CB -0.451 40.361 40.800 0.020 0.000 0.966 168 D HN 0.227 nan 8.370 nan 0.000 0.456 169 A N -1.113 121.781 122.820 0.123 0.000 2.121 169 A HA 0.307 4.626 4.320 -0.002 0.000 0.218 169 A C 1.933 179.497 177.584 -0.033 0.000 1.154 169 A CA 1.675 53.825 52.037 0.188 0.000 0.679 169 A CB -0.432 18.772 19.000 0.339 0.000 0.795 169 A HN 0.629 nan 8.150 nan 0.000 0.458 170 G N -3.175 105.548 108.800 -0.128 0.000 2.205 170 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.180 170 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.180 170 G C -0.136 174.520 174.900 -0.407 0.000 1.004 170 G CA -0.215 44.713 45.100 -0.287 0.000 0.670 170 G HN 0.275 nan 8.290 nan 0.000 0.496 171 F N 2.680 122.690 119.950 0.101 0.000 2.404 171 F HA 0.669 5.195 4.527 -0.002 0.000 0.339 171 F C 1.170 177.019 175.800 0.082 0.000 1.105 171 F CA -0.343 57.711 58.000 0.090 0.000 1.087 171 F CB 1.666 40.730 39.000 0.107 0.000 1.143 171 F HN 0.206 nan 8.300 nan 0.000 0.491 172 S N 2.240 118.088 115.700 0.246 0.000 2.645 172 S HA 0.344 4.813 4.470 -0.002 0.000 0.266 172 S C -2.065 172.641 174.600 0.176 0.000 1.258 172 S CA -1.093 57.206 58.200 0.165 0.000 0.990 172 S CB 1.302 64.574 63.200 0.120 0.000 0.967 172 S HN 0.370 nan 8.310 nan 0.000 0.556 173 P HA -0.065 nan 4.420 nan 0.000 0.216 173 P C 0.682 178.066 177.300 0.140 0.000 1.150 173 P CA 1.146 64.328 63.100 0.136 0.000 0.837 173 P CB -0.050 31.715 31.700 0.109 0.000 0.786 174 D N -0.418 120.054 120.400 0.120 0.000 2.117 174 D HA -0.156 4.483 4.640 -0.002 0.000 0.197 174 D C 1.831 178.198 176.300 0.112 0.000 0.987 174 D CA 1.130 55.193 54.000 0.105 0.000 0.829 174 D CB -0.446 40.402 40.800 0.080 0.000 0.961 174 D HN 0.328 nan 8.370 nan 0.000 0.460 175 E N 0.051 120.334 120.200 0.139 0.000 2.204 175 E HA -0.086 4.263 4.350 -0.002 0.000 0.194 175 E C 2.219 178.862 176.600 0.071 0.000 0.989 175 E CA 0.283 56.768 56.400 0.142 0.000 0.824 175 E CB 0.248 30.116 29.700 0.280 0.000 0.756 175 E HN 0.085 nan 8.360 nan 0.000 0.477 176 V N 0.721 120.697 119.914 0.103 0.000 2.307 176 V HA -0.225 3.894 4.120 -0.002 0.000 0.245 176 V C 2.294 178.446 176.094 0.098 0.000 1.045 176 V CA 1.264 63.600 62.300 0.062 0.000 1.024 176 V CB -0.297 31.605 31.823 0.132 0.000 0.651 176 V HN 0.137 nan 8.190 nan 0.000 0.449 177 V N 0.369 120.385 119.914 0.169 0.000 2.295 177 V HA -0.259 3.860 4.120 -0.002 0.000 0.246 177 V C 2.307 178.479 176.094 0.131 0.000 1.049 177 V CA 2.196 64.628 62.300 0.220 0.000 1.024 177 V CB -0.774 31.198 31.823 0.248 0.000 0.648 177 V HN 0.559 nan 8.190 nan 0.000 0.447 178 D N 0.245 120.698 120.400 0.089 0.000 2.104 178 D HA -0.166 4.473 4.640 -0.002 0.000 0.194 178 D C 2.119 178.527 176.300 0.180 0.000 0.994 178 D CA 1.273 55.337 54.000 0.106 0.000 0.830 178 D CB -0.377 40.477 40.800 0.089 0.000 0.959 178 D HN 0.338 nan 8.370 nan 0.000 0.452 179 L N 0.185 121.452 121.223 0.073 0.000 2.191 179 L HA -0.115 4.224 4.340 -0.002 0.000 0.212 179 L C 2.262 179.146 176.870 0.024 0.000 1.103 179 L CA 0.401 55.262 54.840 0.035 0.000 0.769 179 L CB -0.173 41.739 42.059 -0.246 0.000 0.908 179 L HN 0.022 nan 8.230 nan 0.000 0.438 180 L N -0.677 120.529 121.223 -0.028 0.000 2.622 180 L HA -0.052 4.287 4.340 -0.002 0.000 0.233 180 L C 2.509 179.174 176.870 -0.341 0.000 1.156 180 L CA 0.217 54.967 54.840 -0.150 0.000 0.866 180 L CB -0.384 41.680 42.059 0.008 0.000 0.980 180 L HN 0.195 nan 8.230 nan 0.000 0.448 181 A N 0.256 122.979 122.820 -0.163 0.000 2.070 181 A HA 0.019 4.338 4.320 -0.002 0.000 0.220 181 A C 1.657 178.901 177.584 -0.566 0.000 1.159 181 A CA 1.024 52.853 52.037 -0.347 0.000 0.656 181 A CB -0.439 18.441 19.000 -0.201 0.000 0.800 181 A HN 0.373 nan 8.150 nan 0.000 0.453 185 L N 2.554 123.650 121.223 -0.211 0.000 2.839 185 L HA 0.812 5.151 4.340 -0.002 0.000 0.259 185 L C -0.260 176.532 176.870 -0.129 0.000 1.369 185 L CA -0.029 54.745 54.840 -0.110 0.000 0.845 185 L CB 0.926 42.960 42.059 -0.041 0.000 1.181 185 L HN 0.321 nan 8.230 nan 0.000 0.529 186 A N 0.240 122.975 122.820 -0.143 0.000 2.587 186 A HA 0.926 5.245 4.320 -0.002 0.000 0.293 186 A C -0.495 177.021 177.584 -0.113 0.000 1.087 186 A CA -0.246 51.706 52.037 -0.142 0.000 0.692 186 A CB 2.169 21.050 19.000 -0.198 0.000 1.291 186 A HN 0.260 nan 8.150 nan 0.000 0.407 187 S N -0.308 115.311 115.700 -0.135 0.000 2.776 187 S HA 0.785 5.254 4.470 -0.002 0.000 0.292 187 S C -1.222 173.241 174.600 -0.228 0.000 1.187 187 S CA -0.448 57.656 58.200 -0.161 0.000 0.834 187 S CB 1.534 64.626 63.200 -0.180 0.000 1.199 187 S HN 1.747 nan 8.310 nan 0.000 0.514 188 Q N -0.539 119.064 119.800 -0.329 0.000 2.372 188 Q HA 0.694 5.033 4.340 -0.002 0.000 0.273 188 Q C -0.598 175.173 176.000 -0.381 0.000 1.078 188 Q CA -0.615 54.952 55.803 -0.394 0.000 0.806 188 Q CB 1.717 30.025 28.738 -0.717 0.000 1.332 188 Q HN 0.736 nan 8.270 nan 0.000 0.435 189 E N 1.624 121.651 120.200 -0.289 0.000 2.421 189 E HA 0.182 4.530 4.350 -0.002 0.000 0.209 189 E C 0.813 177.437 176.600 0.040 0.000 0.871 189 E CA 0.514 56.766 56.400 -0.246 0.000 1.064 189 E CB 0.756 30.294 29.700 -0.271 0.000 1.075 189 E HN 0.870 nan 8.360 nan 0.000 0.513 190 G N 0.481 109.284 108.800 0.004 0.000 3.044 190 G HA2 0.084 4.043 3.960 -0.002 0.000 0.223 190 G HA3 0.084 4.043 3.960 -0.002 0.000 0.223 190 G C 1.351 176.301 174.900 0.084 0.000 1.123 190 G CA -0.157 44.987 45.100 0.073 0.000 0.765 190 G HN -0.018 nan 8.290 nan 0.000 0.546 191 L N -0.330 120.904 121.223 0.019 0.000 2.209 191 L HA 0.231 4.570 4.340 -0.002 0.000 0.207 191 L C 0.646 177.633 176.870 0.194 0.000 1.094 191 L CA 0.469 55.385 54.840 0.127 0.000 0.790 191 L CB 0.225 42.313 42.059 0.049 0.000 0.932 191 L HN 0.121 nan 8.230 nan 0.000 0.447 192 N N -0.742 118.031 118.700 0.122 0.000 2.732 192 N HA 0.016 4.755 4.740 -0.002 0.000 0.247 192 N C 0.647 176.244 175.510 0.145 0.000 1.305 192 N CA 0.198 53.360 53.050 0.188 0.000 0.762 192 N CB 1.058 39.733 38.487 0.315 0.000 1.361 192 N HN -0.029 nan 8.380 nan 0.000 0.545 193 S N 0.806 116.595 115.700 0.148 0.000 2.469 193 S HA -0.085 4.384 4.470 -0.002 0.000 0.238 193 S C 1.814 176.510 174.600 0.161 0.000 0.998 193 S CA 0.889 59.196 58.200 0.179 0.000 0.957 193 S CB -0.009 63.270 63.200 0.132 0.000 0.764 193 S HN 0.454 nan 8.310 nan 0.000 0.514 194 A N 2.304 125.203 122.820 0.131 0.000 1.969 194 A HA 0.227 4.546 4.320 -0.002 0.000 0.218 194 A C 1.676 179.338 177.584 0.131 0.000 1.169 194 A CA 1.064 53.166 52.037 0.109 0.000 0.635 194 A CB -0.699 18.358 19.000 0.095 0.000 0.810 194 A HN 0.931 nan 8.150 nan 0.000 0.445 195 I N -4.505 116.160 120.570 0.158 0.000 3.010 195 I HA 0.444 4.613 4.170 -0.002 0.000 0.330 195 I C -0.181 176.034 176.117 0.164 0.000 1.334 195 I CA -0.938 60.456 61.300 0.157 0.000 0.945 195 I CB -0.157 37.937 38.000 0.157 0.000 2.027 195 I HN 0.081 nan 8.210 nan 0.000 0.564 196 F N 4.945 124.906 119.950 0.018 0.000 2.612 196 F HA 0.132 4.658 4.527 -0.002 0.000 0.389 196 F C 1.379 177.173 175.800 -0.009 0.000 1.055 196 F CA 0.559 58.556 58.000 -0.005 0.000 1.232 196 F CB 0.241 39.242 39.000 0.002 0.000 1.044 196 F HN 0.493 nan 8.300 nan 0.000 0.560 197 R N 1.814 122.028 120.500 -0.475 0.000 3.776 197 R HA -0.186 4.153 4.340 -0.002 0.000 0.312 197 R C -0.073 176.140 176.300 -0.146 0.000 1.181 197 R CA 0.679 56.553 56.100 -0.377 0.000 0.836 197 R CB -2.709 27.356 30.300 -0.392 0.000 1.324 197 R HN 0.692 nan 8.270 nan 0.000 0.501 198 S N 0.830 116.482 115.700 -0.081 0.000 2.516 198 S HA 0.368 4.837 4.470 -0.002 0.000 0.282 198 S C -1.957 172.644 174.600 0.003 0.000 1.286 198 S CA -1.089 57.124 58.200 0.022 0.000 1.066 198 S CB 1.160 64.428 63.200 0.114 0.000 0.884 198 S HN -0.041 nan 8.310 nan 0.000 0.491 199 P HA 0.187 nan 4.420 nan 0.000 0.272 199 P C 0.566 177.921 177.300 0.092 0.000 1.230 199 P CA -0.554 62.567 63.100 0.034 0.000 0.788 199 P CB 0.466 32.197 31.700 0.052 0.000 0.949 200 L N -0.031 121.236 121.223 0.074 0.000 2.375 200 L HA 0.105 4.444 4.340 -0.002 0.000 0.215 200 L C 0.885 177.871 176.870 0.193 0.000 1.108 200 L CA 0.926 55.859 54.840 0.155 0.000 0.830 200 L CB -0.458 41.667 42.059 0.110 0.000 0.959 200 L HN 0.517 nan 8.230 nan 0.000 0.457 201 D N -2.646 117.837 120.400 0.139 0.000 2.610 201 D HA 0.057 4.696 4.640 -0.002 0.000 0.271 201 D C 0.533 176.924 176.300 0.151 0.000 1.174 201 D CA -0.063 54.031 54.000 0.157 0.000 0.949 201 D CB 1.010 41.909 40.800 0.165 0.000 1.430 201 D HN -0.132 nan 8.370 nan 0.000 0.467 202 S N -1.254 114.560 115.700 0.191 0.000 2.555 202 S HA 0.029 4.498 4.470 -0.002 0.000 0.230 202 S C 0.816 175.458 174.600 0.070 0.000 0.978 202 S CA 0.798 59.095 58.200 0.160 0.000 0.934 202 S CB -0.963 62.328 63.200 0.151 0.000 0.766 202 S HN 0.724 nan 8.310 nan 0.000 0.533 203 T N -0.827 113.755 114.554 0.047 0.000 3.401 203 T HA 0.428 4.777 4.350 -0.002 0.000 0.341 203 T C -2.119 172.577 174.700 -0.007 0.000 1.674 203 T CA -1.545 60.563 62.100 0.013 0.000 1.600 203 T CB 1.436 70.306 68.868 0.003 0.000 0.974 203 T HN 0.029 nan 8.240 nan 0.000 0.672 204 P HA -0.071 nan 4.420 nan 0.000 0.228 204 P C 0.748 178.027 177.300 -0.036 0.000 1.151 204 P CA 0.842 63.924 63.100 -0.030 0.000 0.770 204 P CB 0.274 31.958 31.700 -0.027 0.000 0.786 205 Q N -0.618 119.167 119.800 -0.025 0.000 2.219 205 Q HA 0.213 4.552 4.340 -0.002 0.000 0.209 205 Q C -0.266 175.727 176.000 -0.012 0.000 0.854 205 Q CA -0.013 55.775 55.803 -0.026 0.000 0.960 205 Q CB 1.118 29.840 28.738 -0.026 0.000 1.116 205 Q HN 0.083 nan 8.270 nan 0.000 0.500 206 V N 1.099 121.009 119.914 -0.006 0.000 2.531 206 V HA 0.257 4.376 4.120 -0.002 0.000 0.301 206 V C -0.922 175.184 176.094 0.020 0.000 1.034 206 V CA -0.847 61.461 62.300 0.013 0.000 0.865 206 V CB 1.406 33.229 31.823 -0.000 0.000 0.995 206 V HN 0.155 nan 8.190 nan 0.000 0.424 207 F N 6.735 126.633 119.950 -0.087 0.000 2.464 207 F HA 0.540 5.066 4.527 -0.002 0.000 0.353 207 F C 0.117 175.870 175.800 -0.079 0.000 1.191 207 F CA -0.155 57.775 58.000 -0.116 0.000 1.147 207 F CB -0.086 38.830 39.000 -0.140 0.000 1.294 207 F HN 0.767 nan 8.300 nan 0.000 0.583 208 D N 0.972 121.145 120.400 -0.378 0.000 2.664 208 D HA 0.168 4.807 4.640 -0.002 0.000 0.292 208 D C 0.451 176.613 176.300 -0.230 0.000 1.214 208 D CA -0.260 53.602 54.000 -0.231 0.000 0.932 208 D CB 0.679 41.429 40.800 -0.083 0.000 1.420 208 D HN 0.159 nan 8.370 nan 0.000 0.471 209 T N -2.875 111.626 114.554 -0.089 0.000 3.160 209 T HA -0.087 4.262 4.350 -0.002 0.000 0.257 209 T C 1.186 175.925 174.700 0.064 0.000 1.147 209 T CA 0.485 62.601 62.100 0.028 0.000 1.064 209 T CB -0.174 68.699 68.868 0.008 0.000 0.949 209 T HN 0.208 nan 8.240 nan 0.000 0.526 210 Q N 0.625 120.439 119.800 0.023 0.000 2.152 210 Q HA -0.108 4.231 4.340 -0.002 0.000 0.206 210 Q C 1.715 177.753 176.000 0.064 0.000 0.985 210 Q CA 1.339 57.177 55.803 0.059 0.000 0.863 210 Q CB -0.839 27.935 28.738 0.061 0.000 0.904 210 Q HN 0.702 nan 8.270 nan 0.000 0.422 211 F N 0.519 120.378 119.950 -0.152 0.000 2.065 211 F HA -0.291 4.236 4.527 -0.001 0.000 0.298 211 F C 1.863 177.548 175.800 -0.192 0.000 1.112 211 F CA 1.460 59.312 58.000 -0.246 0.000 1.212 211 F CB -0.659 38.038 39.000 -0.505 0.000 0.975 211 F HN 0.024 nan 8.300 nan 0.000 0.476 212 Y N 0.273 120.379 120.300 -0.322 0.000 2.181 212 Y HA -0.183 4.365 4.550 -0.002 0.000 0.288 212 Y C 2.465 178.371 175.900 0.010 0.000 1.146 212 Y CA 1.835 59.712 58.100 -0.372 0.000 1.164 212 Y CB -0.812 37.374 38.460 -0.457 0.000 0.982 212 Y HN 0.096 nan 8.280 nan 0.000 0.515 213 I N -0.105 120.562 120.570 0.162 0.000 2.163 213 I HA -0.245 3.924 4.170 -0.002 0.000 0.240 213 I C 2.083 178.264 176.117 0.106 0.000 1.081 213 I CA 1.511 62.929 61.300 0.195 0.000 1.353 213 I CB -0.424 37.679 38.000 0.173 0.000 1.054 213 I HN 0.207 nan 8.210 nan 0.000 0.407 214 E N 0.431 120.656 120.200 0.042 0.000 2.153 214 E HA -0.196 4.153 4.350 -0.002 0.000 0.194 214 E C 2.030 178.556 176.600 -0.123 0.000 0.988 214 E CA 1.880 58.264 56.400 -0.028 0.000 0.811 214 E CB -0.232 29.472 29.700 0.008 0.000 0.746 214 E HN 0.607 nan 8.360 nan 0.000 0.466 215 T N -0.689 113.777 114.554 -0.146 0.000 3.035 215 T HA 0.005 4.354 4.350 -0.002 0.000 0.268 215 T C 1.771 176.383 174.700 -0.146 0.000 1.109 215 T CA 0.412 62.405 62.100 -0.179 0.000 1.119 215 T CB -0.041 68.682 68.868 -0.241 0.000 0.900 215 T HN 0.065 nan 8.240 nan 0.000 0.503 216 L N -0.109 121.081 121.223 -0.055 0.000 2.509 216 L HA 0.373 4.712 4.340 -0.002 0.000 0.222 216 L C 0.753 177.556 176.870 -0.111 0.000 1.123 216 L CA -0.063 54.734 54.840 -0.071 0.000 0.856 216 L CB -0.143 41.948 42.059 0.052 0.000 0.985 216 L HN 0.243 nan 8.230 nan 0.000 0.456 217 L N 0.345 121.503 121.223 -0.108 0.000 2.452 217 L HA 0.090 4.429 4.340 -0.002 0.000 0.267 217 L C 0.598 177.390 176.870 -0.129 0.000 1.188 217 L CA -0.204 54.568 54.840 -0.113 0.000 0.821 217 L CB 0.329 42.333 42.059 -0.092 0.000 1.102 217 L HN 0.011 nan 8.230 nan 0.000 0.470 218 K N 1.177 121.510 120.400 -0.112 0.000 2.489 218 K HA 0.106 4.425 4.320 -0.002 0.000 0.278 218 K C 0.293 176.824 176.600 -0.116 0.000 1.000 218 K CA -0.128 56.095 56.287 -0.107 0.000 1.012 218 K CB 0.298 32.747 32.500 -0.084 0.000 0.903 218 K HN 0.765 nan 8.250 nan 0.000 0.485 219 G N 1.239 109.965 108.800 -0.124 0.000 2.358 219 G HA2 0.156 4.115 3.960 -0.002 0.000 0.273 219 G HA3 0.156 4.115 3.960 -0.002 0.000 0.273 219 G C 0.724 175.564 174.900 -0.101 0.000 1.215 219 G CA -0.370 44.650 45.100 -0.134 0.000 0.910 219 G HN 0.727 nan 8.290 nan 0.000 0.467 220 T N -1.406 113.093 114.554 -0.092 0.000 3.009 220 T HA 0.242 4.590 4.350 -0.002 0.000 0.267 220 T C 0.751 175.421 174.700 -0.049 0.000 0.942 220 T CA 0.147 62.211 62.100 -0.059 0.000 0.883 220 T CB 0.625 69.472 68.868 -0.035 0.000 1.192 220 T HN 0.374 nan 8.240 nan 0.000 0.524 221 T N 2.212 116.728 114.554 -0.063 0.000 2.885 221 T HA 0.553 4.902 4.350 -0.002 0.000 0.285 221 T C -1.267 173.396 174.700 -0.062 0.000 1.019 221 T CA -0.632 61.443 62.100 -0.042 0.000 1.010 221 T CB 2.384 71.243 68.868 -0.014 0.000 1.022 221 T HN 0.293 nan 8.240 nan 0.000 0.466 222 Q N 3.530 123.307 119.800 -0.039 0.000 2.425 222 Q HA 0.268 4.607 4.340 -0.002 0.000 0.254 222 Q C -1.649 174.346 176.000 -0.009 0.000 1.032 222 Q CA -2.280 53.498 55.803 -0.042 0.000 0.798 222 Q CB 1.182 29.903 28.738 -0.029 0.000 1.210 222 Q HN 0.317 nan 8.270 nan 0.000 0.491 223 P HA -0.036 nan 4.420 nan 0.000 0.220 223 P C 0.354 177.692 177.300 0.063 0.000 1.148 223 P CA 0.664 63.789 63.100 0.043 0.000 0.803 223 P CB 0.404 32.143 31.700 0.064 0.000 0.782 224 G N -0.079 108.759 108.800 0.063 0.000 2.820 224 G HA2 0.416 4.375 3.960 -0.002 0.000 0.291 224 G HA3 0.416 4.375 3.960 -0.002 0.000 0.291 224 G C -2.029 172.904 174.900 0.055 0.000 1.323 224 G CA -1.294 43.852 45.100 0.077 0.000 1.055 224 G HN -0.184 nan 8.290 nan 0.000 0.520 225 P HA 0.020 nan 4.420 nan 0.000 0.218 225 P C 0.685 178.009 177.300 0.040 0.000 1.149 225 P CA 1.459 64.585 63.100 0.044 0.000 0.817 225 P CB 0.233 31.962 31.700 0.047 0.000 0.785 226 S N -2.834 112.896 115.700 0.050 0.000 2.688 226 S HA 0.488 4.956 4.470 -0.002 0.000 0.275 226 S C -1.111 173.519 174.600 0.050 0.000 1.175 226 S CA -1.017 57.209 58.200 0.044 0.000 0.818 226 S CB 0.582 63.811 63.200 0.049 0.000 1.157 226 S HN -0.163 nan 8.310 nan 0.000 0.482 227 L N 1.812 123.058 121.223 0.038 0.000 2.276 227 L HA 0.618 4.957 4.340 -0.002 0.000 0.286 227 L C 1.166 178.086 176.870 0.084 0.000 1.061 227 L CA -0.391 54.467 54.840 0.030 0.000 0.807 227 L CB 0.947 43.000 42.059 -0.010 0.000 1.177 227 L HN 1.030 nan 8.230 nan 0.000 0.429 228 G N 1.812 110.697 108.800 0.141 0.000 2.525 228 G HA2 0.191 4.150 3.960 -0.002 0.000 0.287 228 G HA3 0.191 4.150 3.960 -0.002 0.000 0.287 228 G C -0.779 174.259 174.900 0.231 0.000 1.350 228 G CA -0.512 44.718 45.100 0.217 0.000 1.039 228 G HN 0.380 nan 8.290 nan 0.000 0.513 229 F N 0.992 121.027 119.950 0.140 0.000 2.543 229 F HA 0.371 4.897 4.527 -0.002 0.000 0.375 229 F C 1.103 176.996 175.800 0.154 0.000 1.075 229 F CA -0.017 58.053 58.000 0.117 0.000 1.225 229 F CB 0.352 39.411 39.000 0.099 0.000 1.099 229 F HN 1.138 nan 8.300 nan 0.000 0.561 230 A N 3.666 126.104 122.820 -0.637 0.000 2.832 230 A HA -0.304 4.015 4.320 -0.002 0.000 0.280 230 A C 0.481 177.938 177.584 -0.212 0.000 1.464 230 A CA 1.184 52.893 52.037 -0.548 0.000 0.804 230 A CB -2.434 16.070 19.000 -0.826 0.000 1.020 230 A HN 0.872 nan 8.150 nan 0.000 0.563 231 E N 0.249 120.352 120.200 -0.162 0.000 2.175 231 E HA 0.466 4.815 4.350 -0.002 0.000 0.278 231 E C 0.015 176.431 176.600 -0.308 0.000 0.969 231 E CA -0.658 55.540 56.400 -0.338 0.000 0.796 231 E CB 0.592 30.111 29.700 -0.300 0.000 1.104 231 E HN 0.447 nan 8.360 nan 0.000 0.395 232 E N 2.973 122.951 120.200 -0.370 0.000 2.264 232 E HA 0.323 4.671 4.350 -0.002 0.000 0.260 232 E C -0.212 176.221 176.600 -0.279 0.000 0.961 232 E CA -0.911 55.333 56.400 -0.261 0.000 0.834 232 E CB 1.210 30.778 29.700 -0.220 0.000 1.230 232 E HN 0.552 nan 8.360 nan 0.000 0.412 233 L N 1.411 122.513 121.223 -0.200 0.000 2.456 233 L HA 0.075 4.414 4.340 -0.002 0.000 0.272 233 L C 1.034 177.780 176.870 -0.208 0.000 1.189 233 L CA 0.060 54.792 54.840 -0.180 0.000 0.846 233 L CB 0.324 42.305 42.059 -0.129 0.000 1.111 233 L HN 0.530 nan 8.230 nan 0.000 0.475 234 S N 3.160 118.733 115.700 -0.211 0.000 2.745 234 S HA 0.536 5.005 4.470 -0.002 0.000 0.292 234 S C -1.993 172.450 174.600 -0.263 0.000 1.127 234 S CA -1.125 56.922 58.200 -0.254 0.000 1.007 234 S CB 1.696 64.742 63.200 -0.257 0.000 1.165 234 S HN 0.522 nan 8.310 nan 0.000 0.544 235 P HA 0.272 nan 4.420 nan 0.000 0.257 235 P C -0.439 176.736 177.300 -0.208 0.000 1.241 235 P CA 0.206 63.081 63.100 -0.375 0.000 0.816 235 P CB -0.353 31.048 31.700 -0.499 0.000 1.150 236 F N -3.776 116.164 119.950 -0.016 0.000 2.719 236 F HA 0.655 5.181 4.527 -0.002 0.000 0.309 236 F C -3.203 172.598 175.800 0.002 0.000 1.138 236 F CA -3.244 54.752 58.000 -0.007 0.000 0.943 236 F CB -0.228 38.770 39.000 -0.003 0.000 1.304 236 F HN -0.449 nan 8.300 nan 0.000 0.445 237 P HA 0.235 nan 4.420 nan 0.000 0.266 237 P C 0.787 178.204 177.300 0.195 0.000 1.193 237 P CA 2.041 65.238 63.100 0.161 0.000 0.770 237 P CB 0.795 32.562 31.700 0.112 0.000 0.836 238 G N 1.191 110.076 108.800 0.141 0.000 2.304 238 G HA2 -0.296 3.662 3.960 -0.002 0.000 0.252 238 G HA3 -0.296 3.662 3.960 -0.002 0.000 0.252 238 G C 0.242 175.238 174.900 0.160 0.000 1.014 238 G CA 0.217 45.403 45.100 0.143 0.000 0.619 238 G HN 0.644 nan 8.290 nan 0.000 0.525 239 E N 0.030 120.329 120.200 0.165 0.000 2.259 239 E HA 0.586 4.935 4.350 -0.002 0.000 0.281 239 E C -0.764 175.890 176.600 0.091 0.000 1.027 239 E CA -1.032 55.435 56.400 0.111 0.000 0.838 239 E CB 0.370 30.054 29.700 -0.028 0.000 1.066 239 E HN 0.222 nan 8.360 nan 0.000 0.401 240 F N 4.099 124.040 119.950 -0.015 0.000 2.422 240 F HA 0.421 4.947 4.527 -0.001 0.000 0.333 240 F C -0.445 175.339 175.800 -0.027 0.000 1.095 240 F CA -0.752 57.237 58.000 -0.018 0.000 1.038 240 F CB 1.065 40.064 39.000 -0.002 0.000 1.156 240 F HN 0.383 nan 8.300 nan 0.000 0.483 241 R N 8.168 128.400 120.500 -0.447 0.000 2.439 241 R HA 0.461 4.800 4.340 -0.002 0.000 0.310 241 R C -0.985 175.125 176.300 -0.315 0.000 0.955 241 R CA -0.880 55.086 56.100 -0.224 0.000 0.853 241 R CB 1.265 31.415 30.300 -0.249 0.000 1.171 241 R HN 0.921 nan 8.270 nan 0.000 0.449 242 M N 3.419 123.062 119.600 0.071 0.000 2.314 242 M HA 0.331 4.810 4.480 -0.002 0.000 0.342 242 M C 0.775 177.065 176.300 -0.017 0.000 1.171 242 M CA -0.330 55.039 55.300 0.114 0.000 1.098 242 M CB 1.887 34.681 32.600 0.323 0.000 1.559 242 M HN 0.704 nan 8.290 nan 0.000 0.459 243 R N 1.573 122.027 120.500 -0.076 0.000 2.096 243 R HA -0.146 4.193 4.340 -0.002 0.000 0.240 243 R C 1.959 178.217 176.300 -0.069 0.000 1.139 243 R CA 2.712 58.750 56.100 -0.104 0.000 0.952 243 R CB -0.309 29.906 30.300 -0.141 0.000 0.854 243 R HN 1.037 nan 8.270 nan 0.000 0.436 244 S N 0.431 116.119 115.700 -0.020 0.000 2.368 244 S HA -0.140 4.329 4.470 -0.002 0.000 0.225 244 S C 1.453 176.057 174.600 0.007 0.000 1.030 244 S CA 1.385 59.591 58.200 0.010 0.000 0.999 244 S CB -0.343 62.895 63.200 0.064 0.000 0.844 244 S HN 0.328 nan 8.310 nan 0.000 0.459 245 D N 2.502 122.943 120.400 0.067 0.000 2.117 245 D HA 0.051 4.690 4.640 -0.002 0.000 0.197 245 D C 2.303 178.462 176.300 -0.235 0.000 0.987 245 D CA 1.486 55.545 54.000 0.098 0.000 0.829 245 D CB -0.723 40.267 40.800 0.316 0.000 0.961 245 D HN 0.534 nan 8.370 nan 0.000 0.460 246 A N 0.528 123.237 122.820 -0.186 0.000 1.933 246 A HA -0.109 4.210 4.320 -0.002 0.000 0.218 246 A C 2.389 179.789 177.584 -0.307 0.000 1.175 246 A CA 0.908 52.786 52.037 -0.265 0.000 0.628 246 A CB -0.659 18.225 19.000 -0.193 0.000 0.814 246 A HN 0.203 nan 8.150 nan 0.000 0.444 247 L N -0.964 120.122 121.223 -0.229 0.000 2.072 247 L HA -0.079 4.260 4.340 -0.002 0.000 0.205 247 L C 2.479 179.195 176.870 -0.256 0.000 1.079 247 L CA 0.715 55.436 54.840 -0.198 0.000 0.752 247 L CB -0.465 41.525 42.059 -0.116 0.000 0.906 247 L HN 0.340 nan 8.230 nan 0.000 0.436 248 L N -0.220 120.824 121.223 -0.298 0.000 2.083 248 L HA -0.185 4.154 4.340 -0.002 0.000 0.209 248 L C 2.852 179.324 176.870 -0.663 0.000 1.083 248 L CA 1.072 55.727 54.840 -0.310 0.000 0.752 248 L CB -0.676 41.329 42.059 -0.090 0.000 0.899 248 L HN 0.234 nan 8.230 nan 0.000 0.433 249 A N 0.190 122.257 122.820 -1.256 0.000 1.933 249 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 249 A C 2.332 179.549 177.584 -0.613 0.000 1.175 249 A CA 1.605 52.722 52.037 -1.532 0.000 0.628 249 A CB -0.341 17.813 19.000 -1.410 0.000 0.814 249 A HN 0.390 nan 8.150 nan 0.000 0.444 250 R N -0.713 119.541 120.500 -0.410 0.000 2.282 250 R HA 0.102 4.441 4.340 -0.002 0.000 0.195 250 R C 0.063 176.280 176.300 -0.139 0.000 0.909 250 R CA 0.001 55.967 56.100 -0.223 0.000 1.039 250 R CB 0.159 30.341 30.300 -0.198 0.000 1.015 250 R HN 0.476 nan 8.270 nan 0.000 0.513 251 D N 0.977 121.296 120.400 -0.135 0.000 2.425 251 D HA -0.051 4.588 4.640 -0.002 0.000 0.247 251 D C 0.923 177.203 176.300 -0.032 0.000 1.147 251 D CA 0.185 54.144 54.000 -0.070 0.000 0.879 251 D CB 1.195 41.962 40.800 -0.054 0.000 1.179 251 D HN 0.133 nan 8.370 nan 0.000 0.456 252 S N 4.187 119.877 115.700 -0.017 0.000 2.419 252 S HA -0.208 4.261 4.470 -0.002 0.000 0.235 252 S C 1.648 176.259 174.600 0.019 0.000 1.019 252 S CA 0.789 58.989 58.200 0.001 0.000 0.982 252 S CB -0.028 63.173 63.200 0.001 0.000 0.789 252 S HN 0.547 nan 8.310 nan 0.000 0.490 253 R N 0.907 121.421 120.500 0.023 0.000 2.153 253 R HA 0.035 4.374 4.340 -0.002 0.000 0.218 253 R C 2.020 178.358 176.300 0.063 0.000 1.072 253 R CA 1.556 57.681 56.100 0.041 0.000 0.990 253 R CB -0.249 30.077 30.300 0.043 0.000 0.889 253 R HN 0.786 nan 8.270 nan 0.000 0.452 254 T N -4.284 110.310 114.554 0.068 0.000 3.004 254 T HA 0.324 4.673 4.350 -0.002 0.000 0.266 254 T C 1.735 176.526 174.700 0.151 0.000 0.986 254 T CA 0.216 62.390 62.100 0.124 0.000 0.902 254 T CB 0.698 69.658 68.868 0.154 0.000 1.118 254 T HN 0.085 nan 8.240 nan 0.000 0.522 255 A N 1.100 123.968 122.820 0.081 0.000 1.933 255 A HA -0.030 4.289 4.320 -0.002 0.000 0.218 255 A C 2.483 180.151 177.584 0.140 0.000 1.175 255 A CA 1.565 53.654 52.037 0.086 0.000 0.628 255 A CB -1.425 17.587 19.000 0.019 0.000 0.814 255 A HN 0.687 nan 8.150 nan 0.000 0.444 256 c N -1.469 117.191 118.600 0.099 0.000 2.440 256 c HA 0.005 4.573 4.570 -0.002 0.000 0.278 256 c C 2.758 176.893 174.090 0.076 0.000 1.295 256 c CA 1.210 57.586 56.329 0.078 0.000 1.738 256 c CB -1.168 41.371 42.510 0.049 0.000 1.987 256 c HN 0.707 nan 8.230 nan 0.000 0.492 257 R N 0.380 120.937 120.500 0.095 0.000 2.066 257 R HA -0.108 4.231 4.340 -0.002 0.000 0.232 257 R C 2.198 178.528 176.300 0.049 0.000 1.131 257 R CA 1.497 57.632 56.100 0.058 0.000 0.955 257 R CB -0.933 29.416 30.300 0.083 0.000 0.851 257 R HN 0.725 nan 8.270 nan 0.000 0.432 258 W N 1.521 122.804 121.300 -0.029 0.000 2.338 258 W HA -0.248 4.411 4.660 -0.001 0.000 0.304 258 W C 1.807 178.283 176.519 -0.072 0.000 1.212 258 W CA 2.148 59.487 57.345 -0.010 0.000 1.264 258 W CB -0.396 29.118 29.460 0.090 0.000 1.142 258 W HN 0.385 nan 8.180 nan 0.000 0.512 259 Q N 0.332 120.277 119.800 0.240 0.000 2.079 259 Q HA -0.194 4.145 4.340 -0.002 0.000 0.200 259 Q C 2.353 178.290 176.000 -0.104 0.000 0.974 259 Q CA 2.634 58.505 55.803 0.114 0.000 0.840 259 Q CB -0.402 28.414 28.738 0.130 0.000 0.898 259 Q HN 0.173 nan 8.270 nan 0.000 0.430 260 S N -0.661 114.973 115.700 -0.110 0.000 2.507 260 S HA -0.042 4.426 4.470 -0.002 0.000 0.235 260 S C 1.610 176.063 174.600 -0.244 0.000 0.988 260 S CA 0.504 58.606 58.200 -0.164 0.000 0.944 260 S CB 0.021 63.154 63.200 -0.112 0.000 0.762 260 S HN 0.330 nan 8.310 nan 0.000 0.526 261 M N 2.468 121.843 119.600 -0.375 0.000 2.561 261 M HA 0.099 4.578 4.480 -0.002 0.000 0.238 261 M C 1.951 178.001 176.300 -0.416 0.000 1.131 261 M CA 1.037 55.981 55.300 -0.593 0.000 1.046 261 M CB -1.106 30.614 32.600 -1.467 0.000 1.532 261 M HN 0.704 nan 8.290 nan 0.000 0.497 262 T N -2.401 112.000 114.554 -0.255 0.000 2.978 262 T HA -0.014 4.335 4.350 -0.002 0.000 0.262 262 T C 1.830 176.461 174.700 -0.116 0.000 1.063 262 T CA 1.335 63.362 62.100 -0.122 0.000 1.140 262 T CB -0.334 68.481 68.868 -0.087 0.000 0.886 262 T HN 0.379 nan 8.240 nan 0.000 0.470 263 S N 0.665 116.266 115.700 -0.165 0.000 2.501 263 S HA 0.250 4.719 4.470 -0.002 0.000 0.220 263 S C 0.959 175.507 174.600 -0.087 0.000 0.997 263 S CA -0.051 58.074 58.200 -0.125 0.000 0.919 263 S CB -0.077 63.029 63.200 -0.155 0.000 0.778 263 S HN 0.501 nan 8.310 nan 0.000 0.523 264 S N 0.796 116.440 115.700 -0.094 0.000 2.733 264 S HA 0.419 4.888 4.470 -0.002 0.000 0.294 264 S C 0.236 174.803 174.600 -0.056 0.000 1.149 264 S CA -0.829 57.332 58.200 -0.064 0.000 1.034 264 S CB 0.796 63.961 63.200 -0.060 0.000 1.015 264 S HN 0.169 nan 8.310 nan 0.000 0.486 265 N N 3.488 122.169 118.700 -0.032 0.000 2.223 265 N HA -0.126 4.612 4.740 -0.002 0.000 0.185 265 N C 1.597 177.122 175.510 0.026 0.000 1.016 265 N CA 1.165 54.208 53.050 -0.011 0.000 0.863 265 N CB -0.131 38.360 38.487 0.007 0.000 0.983 265 N HN 0.899 nan 8.380 nan 0.000 0.429 266 E N 1.121 121.330 120.200 0.014 0.000 2.028 266 E HA -0.107 4.242 4.350 -0.002 0.000 0.191 266 E C 1.758 178.371 176.600 0.023 0.000 0.988 266 E CA 0.981 57.396 56.400 0.025 0.000 0.799 266 E CB 0.094 29.799 29.700 0.009 0.000 0.755 266 E HN -0.004 nan 8.360 nan 0.000 0.447 267 V N 1.900 121.810 119.914 -0.007 0.000 2.407 267 V HA -0.272 3.847 4.120 -0.002 0.000 0.248 267 V C 2.581 178.667 176.094 -0.013 0.000 1.055 267 V CA 1.987 64.276 62.300 -0.018 0.000 1.049 267 V CB -0.536 31.257 31.823 -0.050 0.000 0.662 267 V HN 0.435 nan 8.190 nan 0.000 0.455 268 M N 0.465 120.048 119.600 -0.029 0.000 2.086 268 M HA -0.105 4.374 4.480 -0.002 0.000 0.261 268 M C 2.107 178.491 176.300 0.140 0.000 1.067 268 M CA 2.441 57.727 55.300 -0.023 0.000 1.116 268 M CB -0.668 31.880 32.600 -0.086 0.000 1.348 268 M HN 0.370 nan 8.290 nan 0.000 0.407 269 G N -0.158 108.764 108.800 0.203 0.000 2.440 269 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.218 269 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.218 269 G C 1.316 176.330 174.900 0.190 0.000 1.154 269 G CA 0.888 46.164 45.100 0.293 0.000 0.767 269 G HN 0.613 nan 8.290 nan 0.000 0.552 270 Q N -0.161 119.704 119.800 0.108 0.000 2.030 270 Q HA -0.098 4.241 4.340 -0.002 0.000 0.204 270 Q C 2.925 178.973 176.000 0.080 0.000 0.986 270 Q CA 1.315 57.160 55.803 0.069 0.000 0.843 270 Q CB -0.167 28.593 28.738 0.038 0.000 0.904 270 Q HN 0.429 nan 8.270 nan 0.000 0.420 271 R N -0.507 120.045 120.500 0.087 0.000 2.081 271 R HA -0.179 4.160 4.340 -0.002 0.000 0.235 271 R C 2.182 178.567 176.300 0.141 0.000 1.131 271 R CA 1.469 57.619 56.100 0.084 0.000 0.960 271 R CB -0.568 29.759 30.300 0.046 0.000 0.856 271 R HN 0.397 nan 8.270 nan 0.000 0.436 272 Y N 1.927 122.261 120.300 0.058 0.000 2.181 272 Y HA -0.230 4.319 4.550 -0.002 0.000 0.288 272 Y C 2.752 178.664 175.900 0.020 0.000 1.146 272 Y CA 1.551 59.693 58.100 0.069 0.000 1.164 272 Y CB -0.059 38.516 38.460 0.190 0.000 0.982 272 Y HN -0.094 nan 8.280 nan 0.000 0.515 273 R N 0.460 120.977 120.500 0.029 0.000 2.081 273 R HA -0.193 4.145 4.340 -0.002 0.000 0.235 273 R C 2.299 178.533 176.300 -0.110 0.000 1.131 273 R CA 1.369 57.403 56.100 -0.110 0.000 0.960 273 R CB -0.567 29.719 30.300 -0.024 0.000 0.856 273 R HN 0.462 nan 8.270 nan 0.000 0.436 274 A N 0.649 123.447 122.820 -0.037 0.000 1.898 274 A HA -0.065 4.253 4.320 -0.002 0.000 0.216 274 A C 2.345 179.924 177.584 -0.007 0.000 1.181 274 A CA 1.609 53.637 52.037 -0.014 0.000 0.620 274 A CB -0.716 18.294 19.000 0.017 0.000 0.819 274 A HN 0.539 nan 8.150 nan 0.000 0.442 275 A N -1.073 121.739 122.820 -0.013 0.000 1.930 275 A HA -0.058 4.261 4.320 -0.002 0.000 0.217 275 A C 2.156 179.717 177.584 -0.039 0.000 1.175 275 A CA 1.798 53.852 52.037 0.029 0.000 0.627 275 A CB -0.445 18.555 19.000 0.000 0.000 0.815 275 A HN 0.413 nan 8.150 nan 0.000 0.443 276 M N -0.317 119.144 119.600 -0.232 0.000 2.159 276 M HA -0.096 4.383 4.480 -0.002 0.000 0.263 276 M C 2.499 178.738 176.300 -0.102 0.000 1.063 276 M CA 1.511 56.653 55.300 -0.264 0.000 1.110 276 M CB -1.484 30.798 32.600 -0.531 0.000 1.374 276 M HN 0.488 nan 8.290 nan 0.000 0.411 277 A N 0.174 122.944 122.820 -0.083 0.000 1.933 277 A HA -0.221 4.098 4.320 -0.002 0.000 0.218 277 A C 2.311 179.896 177.584 0.002 0.000 1.175 277 A CA 2.120 54.131 52.037 -0.043 0.000 0.628 277 A CB -0.642 18.333 19.000 -0.041 0.000 0.814 277 A HN 0.512 nan 8.150 nan 0.000 0.444 278 K N -0.890 119.539 120.400 0.049 0.000 2.057 278 K HA -0.085 4.234 4.320 -0.002 0.000 0.206 278 K C 2.105 178.790 176.600 0.142 0.000 1.050 278 K CA 1.691 58.033 56.287 0.091 0.000 0.935 278 K CB -0.250 32.347 32.500 0.162 0.000 0.715 278 K HN 0.475 nan 8.250 nan 0.000 0.439 279 M N 0.857 120.612 119.600 0.258 0.000 2.229 279 M HA -0.139 4.340 4.480 -0.002 0.000 0.264 279 M C 1.796 178.183 176.300 0.146 0.000 1.063 279 M CA 1.877 57.371 55.300 0.323 0.000 1.114 279 M CB -0.063 32.700 32.600 0.272 0.000 1.387 279 M HN 0.274 nan 8.290 nan 0.000 0.420 280 S N -0.226 115.515 115.700 0.067 0.000 2.442 280 S HA -0.074 4.395 4.470 -0.002 0.000 0.236 280 S C 1.178 175.781 174.600 0.005 0.000 1.007 280 S CA 0.982 59.196 58.200 0.023 0.000 0.965 280 S CB -1.008 62.180 63.200 -0.019 0.000 0.773 280 S HN 0.586 nan 8.310 nan 0.000 0.504 281 V N -1.491 118.434 119.914 0.019 0.000 3.085 281 V HA 0.510 4.629 4.120 -0.002 0.000 0.345 281 V C 0.012 176.135 176.094 0.048 0.000 1.397 281 V CA -0.758 61.575 62.300 0.056 0.000 1.165 281 V CB -0.691 31.143 31.823 0.019 0.000 1.153 281 V HN 0.347 nan 8.190 nan 0.000 0.495 282 L N 2.669 123.860 121.223 -0.054 0.000 2.462 282 L HA 0.570 4.909 4.340 -0.002 0.000 0.272 282 L C 1.494 178.081 176.870 -0.471 0.000 1.166 282 L CA 1.231 55.806 54.840 -0.441 0.000 0.880 282 L CB 0.493 42.287 42.059 -0.441 0.000 1.142 282 L HN 0.617 nan 8.230 nan 0.000 0.473 283 G N 2.472 110.780 108.800 -0.820 0.000 2.157 283 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.248 283 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.248 283 G C -0.238 174.202 174.900 -0.767 0.000 0.979 283 G CA -0.378 44.380 45.100 -0.571 0.000 0.650 283 G HN 0.439 nan 8.290 nan 0.000 0.529 284 F N -0.443 119.434 119.950 -0.122 0.000 2.650 284 F HA 0.637 5.163 4.527 -0.002 0.000 0.320 284 F C -0.469 175.297 175.800 -0.057 0.000 1.091 284 F CA -1.131 56.835 58.000 -0.056 0.000 0.962 284 F CB 1.649 40.619 39.000 -0.051 0.000 1.363 284 F HN -0.081 nan 8.300 nan 0.000 0.482 285 D N 0.853 121.353 120.400 0.166 0.000 2.427 285 D HA 0.228 4.867 4.640 -0.002 0.000 0.226 285 D C 0.920 177.261 176.300 0.068 0.000 1.076 285 D CA -0.558 53.489 54.000 0.077 0.000 0.849 285 D CB 1.006 41.840 40.800 0.057 0.000 1.052 285 D HN 0.647 nan 8.370 nan 0.000 0.515 286 R N 3.052 123.571 120.500 0.031 0.000 2.193 286 R HA -0.082 4.257 4.340 -0.002 0.000 0.229 286 R C 0.654 176.944 176.300 -0.016 0.000 1.110 286 R CA 0.737 56.833 56.100 -0.006 0.000 0.988 286 R CB -0.251 30.033 30.300 -0.026 0.000 0.871 286 R HN 0.222 nan 8.270 nan 0.000 0.458 287 N N 1.271 119.969 118.700 -0.003 0.000 2.520 287 N HA -0.062 4.677 4.740 -0.002 0.000 0.185 287 N C 1.315 176.824 175.510 -0.003 0.000 1.068 287 N CA 1.259 54.306 53.050 -0.006 0.000 0.911 287 N CB 0.156 38.643 38.487 0.000 0.000 0.961 287 N HN 0.451 nan 8.380 nan 0.000 0.446 288 A N 0.340 123.166 122.820 0.010 0.000 2.178 288 A HA 0.214 4.533 4.320 -0.002 0.000 0.211 288 A C 1.022 178.602 177.584 -0.006 0.000 1.157 288 A CA 0.009 52.056 52.037 0.016 0.000 0.780 288 A CB 0.102 19.131 19.000 0.050 0.000 0.828 288 A HN 0.082 nan 8.150 nan 0.000 0.476 289 L N -0.608 120.594 121.223 -0.036 0.000 2.387 289 L HA 0.422 4.761 4.340 -0.002 0.000 0.266 289 L C -0.088 176.723 176.870 -0.099 0.000 1.059 289 L CA -0.576 54.211 54.840 -0.088 0.000 0.801 289 L CB 1.547 43.519 42.059 -0.145 0.000 1.223 289 L HN -0.080 nan 8.230 nan 0.000 0.456 290 T N -0.323 114.151 114.554 -0.132 0.000 2.797 290 T HA 0.150 4.499 4.350 -0.002 0.000 0.279 290 T C -0.680 173.906 174.700 -0.190 0.000 0.991 290 T CA -0.417 61.613 62.100 -0.118 0.000 0.979 290 T CB 1.248 70.072 68.868 -0.073 0.000 0.943 290 T HN 0.403 nan 8.240 nan 0.000 0.444 291 D N 1.726 122.041 120.400 -0.142 0.000 2.338 291 D HA 0.151 4.790 4.640 -0.002 0.000 0.255 291 D C -0.160 176.069 176.300 -0.119 0.000 1.237 291 D CA -0.516 53.391 54.000 -0.155 0.000 0.883 291 D CB 0.349 41.096 40.800 -0.088 0.000 1.087 291 D HN 0.499 nan 8.370 nan 0.000 0.485 292 c N 3.009 121.503 118.600 -0.177 0.000 2.741 292 c HA 0.167 4.736 4.570 -0.002 0.000 0.267 292 c C 2.011 176.157 174.090 0.094 0.000 1.549 292 c CA -0.424 55.886 56.329 -0.033 0.000 1.772 292 c CB -1.159 41.323 42.510 -0.047 0.000 2.962 292 c HN 0.587 nan 8.230 nan 0.000 0.514 293 S N 2.105 117.833 115.700 0.046 0.000 2.440 293 S HA -0.188 4.281 4.470 -0.002 0.000 0.238 293 S C 1.619 176.268 174.600 0.081 0.000 1.010 293 S CA 2.045 60.295 58.200 0.082 0.000 0.972 293 S CB -0.263 62.954 63.200 0.027 0.000 0.774 293 S HN 0.925 nan 8.310 nan 0.000 0.501 294 D N 1.097 121.548 120.400 0.084 0.000 2.310 294 D HA -0.064 4.575 4.640 -0.002 0.000 0.212 294 D C 1.356 177.740 176.300 0.141 0.000 0.965 294 D CA 0.408 54.472 54.000 0.107 0.000 0.879 294 D CB -0.424 40.450 40.800 0.123 0.000 0.921 294 D HN 0.313 nan 8.370 nan 0.000 0.510 295 V N 0.541 120.515 119.914 0.100 0.000 3.041 295 V HA -0.013 4.106 4.120 -0.002 0.000 0.260 295 V C 1.023 177.162 176.094 0.075 0.000 1.105 295 V CA 0.301 62.620 62.300 0.031 0.000 1.125 295 V CB -0.549 31.154 31.823 -0.200 0.000 0.730 295 V HN 0.239 nan 8.190 nan 0.000 0.479 296 I N 1.991 122.584 120.570 0.038 0.000 2.471 296 I HA 0.259 4.428 4.170 -0.002 0.000 0.286 296 I C -2.086 174.018 176.117 -0.022 0.000 1.079 296 I CA -2.640 58.628 61.300 -0.053 0.000 1.398 296 I CB -0.106 37.840 38.000 -0.091 0.000 1.403 296 I HN 0.101 nan 8.210 nan 0.000 0.530 297 P HA 0.187 nan 4.420 nan 0.000 0.272 297 P C -0.280 176.993 177.300 -0.045 0.000 1.240 297 P CA -0.247 62.841 63.100 -0.020 0.000 0.791 297 P CB 0.638 32.320 31.700 -0.030 0.000 0.978 298 S N -0.122 115.561 115.700 -0.030 0.000 2.578 298 S HA 0.646 5.115 4.470 -0.002 0.000 0.283 298 S C -0.136 174.435 174.600 -0.048 0.000 1.195 298 S CA -0.452 57.725 58.200 -0.037 0.000 1.050 298 S CB 0.751 63.940 63.200 -0.019 0.000 1.012 298 S HN 0.526 nan 8.310 nan 0.000 0.511 299 A N 1.808 124.593 122.820 -0.059 0.000 2.286 299 A HA 0.653 4.972 4.320 -0.002 0.000 0.286 299 A C 0.290 177.852 177.584 -0.036 0.000 1.097 299 A CA -0.701 51.299 52.037 -0.061 0.000 0.821 299 A CB 0.156 19.108 19.000 -0.079 0.000 1.076 299 A HN 0.948 nan 8.150 nan 0.000 0.490 300 V N 0.138 120.033 119.914 -0.031 0.000 2.811 300 V HA 0.460 4.579 4.120 -0.002 0.000 0.302 300 V C 0.511 176.599 176.094 -0.010 0.000 1.063 300 V CA -0.445 61.844 62.300 -0.018 0.000 1.088 300 V CB 0.552 32.365 31.823 -0.016 0.000 0.982 300 V HN 0.767 nan 8.190 nan 0.000 0.485 301 S N 3.084 118.781 115.700 -0.004 0.000 2.572 301 S HA 0.154 4.623 4.470 -0.002 0.000 0.279 301 S C 0.239 174.843 174.600 0.007 0.000 1.341 301 S CA -0.328 57.875 58.200 0.004 0.000 1.043 301 S CB 0.023 63.225 63.200 0.004 0.000 0.887 301 S HN 1.041 nan 8.310 nan 0.000 0.516 302 N N 1.660 120.370 118.700 0.015 0.000 2.446 302 N HA 0.191 4.930 4.740 -0.002 0.000 0.265 302 N C -0.494 175.022 175.510 0.011 0.000 0.975 302 N CA -0.515 52.544 53.050 0.015 0.000 0.928 302 N CB 0.453 38.956 38.487 0.026 0.000 1.160 302 N HN 0.421 nan 8.380 nan 0.000 0.495 303 N N 1.954 120.657 118.700 0.005 0.000 2.236 303 N HA 0.062 4.801 4.740 -0.002 0.000 0.196 303 N C 0.040 175.551 175.510 0.002 0.000 1.114 303 N CA -0.101 52.951 53.050 0.003 0.000 0.859 303 N CB 0.722 39.210 38.487 0.001 0.000 0.982 303 N HN 0.557 nan 8.380 nan 0.000 0.493 304 A N 0.795 123.616 122.820 0.002 0.000 2.445 304 A HA 0.581 4.900 4.320 -0.002 0.000 0.242 304 A C 0.467 178.052 177.584 0.001 0.000 1.075 304 A CA -0.294 51.743 52.037 0.000 0.000 0.777 304 A CB 0.292 19.292 19.000 -0.000 0.000 1.013 304 A HN 0.223 nan 8.150 nan 0.000 0.493 305 A N 2.974 125.795 122.820 0.001 0.000 2.293 305 A HA 0.691 5.009 4.320 -0.002 0.000 0.302 305 A C -2.449 175.138 177.584 0.005 0.000 1.119 305 A CA -1.641 50.397 52.037 0.001 0.000 0.823 305 A CB -0.249 18.752 19.000 0.002 0.000 1.097 305 A HN 0.645 nan 8.150 nan 0.000 0.491 306 P HA 0.307 nan 4.420 nan 0.000 0.268 306 P C -0.735 176.583 177.300 0.030 0.000 1.204 306 P CA 0.218 63.327 63.100 0.016 0.000 0.768 306 P CB 0.687 32.391 31.700 0.006 0.000 0.842 307 V N 1.059 120.999 119.914 0.043 0.000 3.049 307 V HA 0.531 4.650 4.120 -0.002 0.000 0.309 307 V C -0.556 175.582 176.094 0.073 0.000 1.148 307 V CA -1.010 61.319 62.300 0.049 0.000 0.990 307 V CB 2.206 34.045 31.823 0.028 0.000 1.039 307 V HN 0.252 nan 8.190 nan 0.000 0.430 308 I N 5.079 125.696 120.570 0.078 0.000 2.301 308 I HA 0.391 4.560 4.170 -0.002 0.000 0.292 308 I C -2.024 174.130 176.117 0.061 0.000 1.046 308 I CA -1.608 59.746 61.300 0.090 0.000 1.282 308 I CB 1.814 39.862 38.000 0.081 0.000 1.409 308 I HN 0.571 nan 8.210 nan 0.000 0.484 309 P HA 0.133 nan 4.420 nan 0.000 0.276 309 P C 0.516 177.787 177.300 -0.048 0.000 1.261 309 P CA 0.009 63.100 63.100 -0.016 0.000 0.800 309 P CB 0.915 32.564 31.700 -0.086 0.000 1.066 310 G N -0.132 108.602 108.800 -0.109 0.000 2.341 310 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.292 310 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.292 310 G C 0.888 175.763 174.900 -0.041 0.000 1.021 310 G CA 0.867 45.902 45.100 -0.107 0.000 0.905 310 G HN 1.081 nan 8.290 nan 0.000 0.508 311 G N -2.265 106.524 108.800 -0.020 0.000 2.176 311 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.253 311 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.253 311 G C 0.477 175.382 174.900 0.008 0.000 0.979 311 G CA 0.496 45.593 45.100 -0.006 0.000 0.641 311 G HN 1.278 nan 8.290 nan 0.000 0.530 312 L N 1.053 122.289 121.223 0.023 0.000 2.421 312 L HA 0.741 5.080 4.340 -0.002 0.000 0.263 312 L C 1.192 178.071 176.870 0.015 0.000 1.122 312 L CA 0.024 54.881 54.840 0.028 0.000 0.804 312 L CB 1.385 43.481 42.059 0.062 0.000 1.150 312 L HN 0.440 nan 8.230 nan 0.000 0.457 313 T N -2.792 111.760 114.554 -0.003 0.000 2.693 313 T HA 0.193 4.542 4.350 -0.002 0.000 0.278 313 T C 0.556 175.227 174.700 -0.048 0.000 0.994 313 T CA -0.481 61.613 62.100 -0.010 0.000 1.033 313 T CB 1.279 70.141 68.868 -0.011 0.000 1.342 313 T HN 0.223 nan 8.240 nan 0.000 0.538 314 V N 0.841 120.722 119.914 -0.056 0.000 2.867 314 V HA -0.054 4.065 4.120 -0.002 0.000 0.260 314 V C 1.539 177.538 176.094 -0.159 0.000 1.099 314 V CA 2.050 64.262 62.300 -0.146 0.000 1.122 314 V CB -1.126 30.651 31.823 -0.078 0.000 0.708 314 V HN 0.807 nan 8.190 nan 0.000 0.490 315 D N -0.038 120.308 120.400 -0.091 0.000 2.269 315 D HA -0.088 4.550 4.640 -0.002 0.000 0.208 315 D C 1.450 177.695 176.300 -0.092 0.000 0.963 315 D CA 1.134 55.086 54.000 -0.081 0.000 0.864 315 D CB -0.097 40.674 40.800 -0.049 0.000 0.936 315 D HN 0.564 nan 8.370 nan 0.000 0.505 316 D N 0.164 120.507 120.400 -0.094 0.000 2.340 316 D HA 0.015 4.654 4.640 -0.002 0.000 0.220 316 D C 0.633 176.855 176.300 -0.129 0.000 1.039 316 D CA 0.053 54.001 54.000 -0.087 0.000 0.866 316 D CB 1.180 41.950 40.800 -0.049 0.000 0.913 316 D HN 0.156 nan 8.370 nan 0.000 0.523 317 I N 1.743 122.192 120.570 -0.202 0.000 2.342 317 I HA 0.061 4.230 4.170 -0.002 0.000 0.291 317 I C 0.702 176.676 176.117 -0.238 0.000 1.010 317 I CA -0.210 60.917 61.300 -0.288 0.000 1.308 317 I CB 1.117 38.747 38.000 -0.617 0.000 1.400 317 I HN -0.252 nan 8.210 nan 0.000 0.488 318 E N 5.742 125.833 120.200 -0.182 0.000 1.979 318 E HA 0.155 4.503 4.350 -0.002 0.000 0.285 318 E C -0.376 176.151 176.600 -0.122 0.000 1.188 318 E CA -0.370 55.947 56.400 -0.138 0.000 1.214 318 E CB 0.504 30.131 29.700 -0.123 0.000 1.210 318 E HN 0.307 nan 8.360 nan 0.000 0.477 319 V N 2.178 122.014 119.914 -0.130 0.000 2.539 319 V HA -0.138 3.981 4.120 -0.002 0.000 0.300 319 V C 1.022 177.107 176.094 -0.013 0.000 1.019 319 V CA 0.927 63.196 62.300 -0.050 0.000 1.160 319 V CB 0.731 32.538 31.823 -0.027 0.000 0.901 319 V HN 0.559 nan 8.190 nan 0.000 0.481 320 S N 2.051 117.763 115.700 0.020 0.000 2.666 320 S HA 0.094 4.563 4.470 -0.002 0.000 0.239 320 S C 0.290 174.906 174.600 0.026 0.000 1.031 320 S CA -0.163 58.037 58.200 0.001 0.000 1.015 320 S CB 0.616 63.792 63.200 -0.040 0.000 0.981 320 S HN 0.817 nan 8.310 nan 0.000 0.547 321 c N 5.593 124.230 118.600 0.062 0.000 2.242 321 c HA 0.450 5.019 4.570 -0.002 0.000 0.317 321 c C -1.094 173.027 174.090 0.050 0.000 1.087 321 c CA -2.204 54.160 56.329 0.058 0.000 1.535 321 c CB 0.221 42.776 42.510 0.076 0.000 1.893 321 c HN 0.297 nan 8.230 nan 0.000 0.426 322 P HA -0.139 nan 4.420 nan 0.000 0.216 322 P C 1.387 178.703 177.300 0.026 0.000 1.150 322 P CA 1.923 65.038 63.100 0.026 0.000 0.837 322 P CB -0.008 31.702 31.700 0.016 0.000 0.786 323 S N -1.526 114.189 115.700 0.024 0.000 2.507 323 S HA -0.035 4.434 4.470 -0.002 0.000 0.235 323 S C 0.469 175.080 174.600 0.019 0.000 0.988 323 S CA 0.486 58.698 58.200 0.019 0.000 0.944 323 S CB -0.553 62.657 63.200 0.017 0.000 0.762 323 S HN 0.234 nan 8.310 nan 0.000 0.526 324 E N 1.483 121.699 120.200 0.027 0.000 2.290 324 E HA 0.421 4.770 4.350 -0.002 0.000 0.274 324 E C -2.964 173.660 176.600 0.039 0.000 0.889 324 E CA -2.242 54.170 56.400 0.021 0.000 0.760 324 E CB 2.078 31.781 29.700 0.006 0.000 1.206 324 E HN 0.079 nan 8.360 nan 0.000 0.419 325 P HA -0.002 nan 4.420 nan 0.000 0.271 325 P C -0.504 176.846 177.300 0.083 0.000 1.216 325 P CA -0.252 62.889 63.100 0.067 0.000 0.776 325 P CB 0.431 32.158 31.700 0.044 0.000 0.881 326 F N 5.734 125.687 119.950 0.004 0.000 2.578 326 F HA 0.111 4.637 4.527 -0.001 0.000 0.376 326 F C -1.342 174.461 175.800 0.004 0.000 1.085 326 F CA -1.362 56.642 58.000 0.007 0.000 1.260 326 F CB -0.140 38.865 39.000 0.008 0.000 1.095 326 F HN 0.275 nan 8.300 nan 0.000 0.573 327 P HA -0.021 nan 4.420 nan 0.000 0.269 327 P C -1.077 176.157 177.300 -0.110 0.000 1.215 327 P CA -0.052 62.865 63.100 -0.306 0.000 0.780 327 P CB 0.545 32.011 31.700 -0.390 0.000 0.898 328 E N 2.302 122.487 120.200 -0.026 0.000 2.180 328 E HA 0.244 4.593 4.350 -0.002 0.000 0.283 328 E C 0.398 177.014 176.600 0.025 0.000 1.061 328 E CA -0.136 56.287 56.400 0.039 0.000 0.861 328 E CB 0.422 30.137 29.700 0.024 0.000 1.056 328 E HN 0.453 nan 8.360 nan 0.000 0.407 329 I N -1.527 119.087 120.570 0.073 0.000 3.108 329 I HA 0.728 4.896 4.170 -0.002 0.000 0.312 329 I C -0.257 175.896 176.117 0.059 0.000 1.095 329 I CA -1.349 59.983 61.300 0.053 0.000 1.000 329 I CB 1.858 39.895 38.000 0.061 0.000 1.229 329 I HN 0.290 nan 8.210 nan 0.000 0.454 330 A N 1.976 124.821 122.820 0.041 0.000 2.445 330 A HA 0.534 4.853 4.320 -0.002 0.000 0.242 330 A C 0.244 177.853 177.584 0.042 0.000 1.075 330 A CA 0.408 52.465 52.037 0.034 0.000 0.777 330 A CB -0.258 18.754 19.000 0.021 0.000 1.013 330 A HN 0.860 nan 8.150 nan 0.000 0.493 331 T N -0.280 114.293 114.554 0.032 0.000 2.841 331 T HA 0.713 5.062 4.350 -0.002 0.000 0.285 331 T C -0.128 174.580 174.700 0.014 0.000 0.991 331 T CA -0.019 62.098 62.100 0.029 0.000 0.966 331 T CB 1.408 70.294 68.868 0.030 0.000 0.962 331 T HN 1.410 nan 8.240 nan 0.000 0.438 332 A N 2.390 125.213 122.820 0.006 0.000 2.272 332 A HA 0.854 5.173 4.320 -0.002 0.000 0.275 332 A C 0.822 178.399 177.584 -0.012 0.000 1.096 332 A CA -0.305 51.727 52.037 -0.008 0.000 0.822 332 A CB -0.256 18.731 19.000 -0.021 0.000 1.088 332 A HN 1.451 nan 8.150 nan 0.000 0.495 333 S N -0.628 115.062 115.700 -0.017 0.000 2.616 333 S HA 0.601 5.069 4.470 -0.002 0.000 0.277 333 S C 0.736 175.319 174.600 -0.028 0.000 1.234 333 S CA -0.234 57.955 58.200 -0.017 0.000 1.028 333 S CB 0.343 nan 63.200 nan 0.000 0.988 333 S HN 1.536 nan 8.310 nan 0.000 0.522 334 G N 1.594 110.379 108.800 -0.025 0.000 2.583 334 G HA2 0.516 4.475 3.960 -0.002 0.000 0.275 334 G HA3 0.516 4.475 3.960 -0.002 0.000 0.275 334 G C -1.677 173.201 174.900 -0.036 0.000 1.342 334 G CA -0.475 44.605 45.100 -0.033 0.000 1.030 334 G HN 0.654 nan 8.290 nan 0.000 0.520 335 P HA 0.286 nan 4.420 nan 0.000 0.289 335 P C -0.056 177.203 177.300 -0.069 0.000 1.299 335 P CA -0.700 62.377 63.100 -0.039 0.000 0.766 335 P CB 0.750 32.432 31.700 -0.029 0.000 1.226 336 L N 1.082 122.270 121.223 -0.059 0.000 2.485 336 L HA 0.152 4.490 4.340 -0.002 0.000 0.275 336 L C -1.436 175.333 176.870 -0.167 0.000 1.207 336 L CA -1.399 53.379 54.840 -0.104 0.000 0.855 336 L CB -0.256 41.804 42.059 0.002 0.000 1.114 336 L HN 0.374 nan 8.230 nan 0.000 0.485 337 P HA 0.116 nan 4.420 nan 0.000 0.276 337 P C -1.018 176.177 177.300 -0.174 0.000 1.261 337 P CA -0.528 62.392 63.100 -0.300 0.000 0.800 337 P CB 1.416 32.836 31.700 -0.467 0.000 1.066 338 S N 0.573 116.227 115.700 -0.077 0.000 2.756 338 S HA 0.418 4.887 4.470 -0.002 0.000 0.303 338 S C -0.641 173.974 174.600 0.025 0.000 1.135 338 S CA -0.558 57.651 58.200 0.014 0.000 1.066 338 S CB -0.302 62.908 63.200 0.018 0.000 1.008 338 S HN 0.157 nan 8.310 nan 0.000 0.482 339 L N 3.955 125.227 121.223 0.082 0.000 2.380 339 L HA 0.544 4.883 4.340 -0.002 0.000 0.273 339 L C 0.861 177.770 176.870 0.065 0.000 1.138 339 L CA 0.277 55.165 54.840 0.079 0.000 0.832 339 L CB 0.525 42.668 42.059 0.140 0.000 1.124 339 L HN 0.732 nan 8.230 nan 0.000 0.454 340 A N 5.520 128.366 122.820 0.044 0.000 2.304 340 A HA 0.709 5.028 4.320 -0.002 0.000 0.271 340 A C -2.257 175.351 177.584 0.040 0.000 1.091 340 A CA -1.215 50.845 52.037 0.039 0.000 0.812 340 A CB -0.360 18.655 19.000 0.025 0.000 1.056 340 A HN 0.601 nan 8.150 nan 0.000 0.489 341 P HA 0.337 nan 4.420 nan 0.000 0.272 341 P C -0.254 177.048 177.300 0.004 0.000 1.223 341 P CA 0.071 63.186 63.100 0.025 0.000 0.784 341 P CB 0.577 32.305 31.700 0.047 0.000 0.923 342 A N 4.199 127.003 122.820 -0.027 0.000 2.483 342 A HA 0.368 4.687 4.320 -0.002 0.000 0.238 342 A C -1.907 175.655 177.584 -0.036 0.000 1.070 342 A CA -0.691 51.324 52.037 -0.038 0.000 0.770 342 A CB -1.363 17.597 19.000 -0.068 0.000 1.008 342 A HN 0.428 nan 8.150 nan 0.000 0.497 343 P HA 0.000 nan 4.420 nan 0.000 0.216 343 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 343 P CB 0.000 31.689 31.700 -0.018 0.000 0.726