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 3nac_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVQSGAE VKKPGESLKI ScKGSGYSFT NYWISWVRQM PGKGLEWMGR DATA SEQUENCE IPSDSYTNYS PSFQGHVTIS ADKSISTAYL QLKASDTAMY YcARQLYQGF DATA SEQUENCE DSWGQGTLVT VSSASTKGPS VFPLAPCSRS TSESTAALGC LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TKTYTCNVDH DATA SEQUENCE KPSNTKVDKR VHHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.636 176.600 0.060 0.000 1.382 1 E CA 0.000 56.423 56.400 0.038 0.000 0.976 1 E CB 0.000 29.718 29.700 0.031 0.000 0.812 2 V N 2.296 122.237 119.914 0.045 0.000 2.540 2 V HA 0.040 4.082 4.120 -0.129 0.000 0.297 2 V C -0.024 176.111 176.094 0.069 0.000 1.024 2 V CA 0.854 63.191 62.300 0.061 0.000 1.105 2 V CB 0.606 32.358 31.823 -0.119 0.000 0.938 2 V HN 0.526 nan 8.190 nan 0.000 0.482 3 Q N 4.312 124.196 119.800 0.142 0.000 2.315 3 Q HA 0.601 4.863 4.340 -0.129 0.000 0.273 3 Q C -1.657 174.427 176.000 0.139 0.000 1.053 3 Q CA -0.697 55.171 55.803 0.108 0.000 0.817 3 Q CB 2.440 31.225 28.738 0.078 0.000 1.326 3 Q HN 0.648 nan 8.270 nan 0.000 0.423 4 L N 2.806 124.091 121.223 0.103 0.000 2.333 4 L HA 0.670 4.932 4.340 -0.129 0.000 0.280 4 L C -0.844 176.070 176.870 0.073 0.000 1.004 4 L CA -0.975 53.918 54.840 0.089 0.000 0.820 4 L CB 1.892 43.985 42.059 0.057 0.000 1.247 4 L HN 0.283 nan 8.230 nan 0.000 0.416 5 V N 3.017 122.963 119.914 0.053 0.000 2.487 5 V HA 0.388 4.431 4.120 -0.129 0.000 0.298 5 V C -0.246 175.880 176.094 0.054 0.000 1.028 5 V CA -0.622 61.711 62.300 0.054 0.000 0.860 5 V CB 1.874 33.720 31.823 0.038 0.000 0.991 5 V HN 0.754 nan 8.190 nan 0.000 0.427 6 Q N 1.626 121.474 119.800 0.081 0.000 2.215 6 Q HA 0.560 4.822 4.340 -0.129 0.000 0.256 6 Q C 0.215 176.269 176.000 0.090 0.000 0.972 6 Q CA -0.595 55.272 55.803 0.107 0.000 0.889 6 Q CB 1.952 30.782 28.738 0.154 0.000 1.281 6 Q HN 0.905 nan 8.270 nan 0.000 0.456 7 S N -0.177 115.583 115.700 0.101 0.000 2.589 7 S HA 0.384 4.776 4.470 -0.129 0.000 0.265 7 S C 0.500 175.141 174.600 0.069 0.000 1.342 7 S CA -0.568 57.678 58.200 0.077 0.000 1.005 7 S CB 0.553 63.803 63.200 0.083 0.000 0.909 7 S HN 0.702 nan 8.310 nan 0.000 0.555 8 G N -0.246 108.584 108.800 0.049 0.000 2.616 8 G HA2 0.517 4.399 3.960 -0.129 0.000 0.268 8 G HA3 0.517 4.399 3.960 -0.129 0.000 0.268 8 G C 0.234 175.156 174.900 0.037 0.000 1.213 8 G CA -0.572 44.551 45.100 0.039 0.000 0.926 8 G HN 1.240 nan 8.290 nan 0.000 0.523 9 A N -0.019 122.817 122.820 0.027 0.000 2.555 9 A HA 0.402 4.644 4.320 -0.129 0.000 0.233 9 A C 0.362 177.960 177.584 0.024 0.000 1.060 9 A CA 0.432 52.483 52.037 0.024 0.000 0.759 9 A CB 0.131 19.135 19.000 0.006 0.000 0.995 9 A HN 0.554 nan 8.150 nan 0.000 0.506 10 E N 0.847 121.067 120.200 0.033 0.000 2.248 10 E HA 0.509 4.781 4.350 -0.129 0.000 0.267 10 E C -1.483 175.145 176.600 0.046 0.000 0.877 10 E CA -0.645 55.776 56.400 0.035 0.000 0.759 10 E CB 2.091 31.810 29.700 0.033 0.000 1.182 10 E HN 0.302 nan 8.360 nan 0.000 0.418 11 V N 3.793 123.737 119.914 0.050 0.000 2.376 11 V HA 0.366 4.409 4.120 -0.129 0.000 0.287 11 V C -0.170 175.991 176.094 0.111 0.000 1.015 11 V CA -0.752 61.600 62.300 0.086 0.000 0.834 11 V CB 1.288 33.146 31.823 0.058 0.000 1.001 11 V HN 0.441 nan 8.190 nan 0.000 0.428 12 K N 3.271 123.747 120.400 0.126 0.000 2.395 12 K HA 0.688 4.930 4.320 -0.129 0.000 0.245 12 K C -0.877 175.787 176.600 0.107 0.000 1.017 12 K CA -0.958 55.387 56.287 0.097 0.000 0.852 12 K CB 2.639 35.175 32.500 0.060 0.000 1.311 12 K HN 0.428 nan 8.250 nan 0.000 0.452 13 K N 1.285 121.725 120.400 0.067 0.000 2.118 13 K HA 0.425 4.668 4.320 -0.129 0.000 0.254 13 K C -2.473 174.144 176.600 0.029 0.000 0.961 13 K CA -1.947 54.366 56.287 0.043 0.000 0.876 13 K CB 0.920 33.435 32.500 0.024 0.000 1.077 13 K HN 0.205 nan 8.250 nan 0.000 0.440 14 P HA -0.056 nan 4.420 nan 0.000 0.265 14 P C 0.564 177.868 177.300 0.006 0.000 1.193 14 P CA 0.894 64.002 63.100 0.013 0.000 0.765 14 P CB 0.458 32.160 31.700 0.003 0.000 0.823 15 G N 1.585 110.388 108.800 0.006 0.000 2.234 15 G HA2 -0.216 3.667 3.960 -0.129 0.000 0.235 15 G HA3 -0.216 3.667 3.960 -0.129 0.000 0.235 15 G C 0.072 174.971 174.900 -0.002 0.000 0.997 15 G CA -0.317 44.783 45.100 0.001 0.000 0.623 15 G HN 0.551 nan 8.290 nan 0.000 0.514 16 E N 1.313 121.514 120.200 0.002 0.000 2.373 16 E HA 0.488 4.761 4.350 -0.129 0.000 0.263 16 E C 0.781 177.375 176.600 -0.010 0.000 1.073 16 E CA 0.302 56.702 56.400 -0.002 0.000 0.894 16 E CB 0.936 30.640 29.700 0.007 0.000 1.008 16 E HN 0.525 nan 8.360 nan 0.000 0.420 17 S N 1.861 117.550 115.700 -0.018 0.000 2.672 17 S HA 0.632 5.025 4.470 -0.129 0.000 0.276 17 S C -0.627 173.951 174.600 -0.037 0.000 1.207 17 S CA -0.897 57.284 58.200 -0.032 0.000 1.002 17 S CB 1.123 64.301 63.200 -0.037 0.000 0.998 17 S HN 0.340 nan 8.310 nan 0.000 0.542 18 L N 0.329 121.517 121.223 -0.058 0.000 2.549 18 L HA 0.655 4.918 4.340 -0.129 0.000 0.259 18 L C -1.302 175.511 176.870 -0.095 0.000 0.934 18 L CA -0.374 54.426 54.840 -0.067 0.000 0.865 18 L CB 2.043 44.059 42.059 -0.073 0.000 1.352 18 L HN 0.967 nan 8.230 nan 0.000 0.410 19 K N 5.798 126.153 120.400 -0.076 0.000 2.507 19 K HA 0.694 4.936 4.320 -0.129 0.000 0.252 19 K C -1.217 175.372 176.600 -0.017 0.000 0.943 19 K CA -0.661 55.583 56.287 -0.071 0.000 0.808 19 K CB 1.235 33.692 32.500 -0.072 0.000 1.142 19 K HN 0.738 nan 8.250 nan 0.000 0.426 20 I N 0.195 120.734 120.570 -0.052 0.000 2.750 20 I HA 0.631 4.723 4.170 -0.129 0.000 0.308 20 I C -0.409 175.794 176.117 0.143 0.000 1.016 20 I CA -0.679 60.628 61.300 0.012 0.000 1.098 20 I CB 2.083 40.038 38.000 -0.074 0.000 1.279 20 I HN 0.599 nan 8.210 nan 0.000 0.454 21 S N 3.021 118.840 115.700 0.198 0.000 2.632 21 S HA 0.707 5.100 4.470 -0.129 0.000 0.289 21 S C -0.995 173.719 174.600 0.190 0.000 1.115 21 S CA -0.721 57.568 58.200 0.149 0.000 0.889 21 S CB 1.688 64.921 63.200 0.054 0.000 1.116 21 S HN 1.011 nan 8.310 nan 0.000 0.486 22 c N 2.198 120.832 118.600 0.056 0.000 2.571 22 c HA 0.679 5.172 4.570 -0.129 0.000 0.343 22 c C -0.802 173.245 174.090 -0.072 0.000 1.082 22 c CA -0.438 55.900 56.329 0.014 0.000 1.339 22 c CB -0.094 42.358 42.510 -0.096 0.000 1.893 22 c HN 1.072 nan 8.230 nan 0.000 0.445 23 K N 4.138 124.496 120.400 -0.069 0.000 2.235 23 K HA 0.658 4.901 4.320 -0.129 0.000 0.266 23 K C 0.288 176.850 176.600 -0.064 0.000 0.980 23 K CA -0.110 56.094 56.287 -0.139 0.000 0.849 23 K CB 1.334 33.755 32.500 -0.131 0.000 1.098 23 K HN 0.905 nan 8.250 nan 0.000 0.445 24 G N 1.432 110.178 108.800 -0.091 0.000 2.389 24 G HA2 0.470 4.352 3.960 -0.129 0.000 0.317 24 G HA3 0.470 4.352 3.960 -0.129 0.000 0.317 24 G C -0.984 173.860 174.900 -0.093 0.000 1.137 24 G CA -0.535 44.612 45.100 0.079 0.000 0.870 24 G HN 0.648 nan 8.290 nan 0.000 0.496 25 S N -0.765 114.946 115.700 0.019 0.000 2.579 25 S HA 0.694 5.087 4.470 -0.129 0.000 0.272 25 S C 0.483 175.134 174.600 0.086 0.000 1.141 25 S CA 0.159 58.335 58.200 -0.040 0.000 0.843 25 S CB 1.599 64.787 63.200 -0.019 0.000 1.122 25 S HN 2.445 nan 8.310 nan 0.000 0.468 26 G N 0.335 109.160 108.800 0.042 0.000 2.147 26 G HA2 -0.086 3.796 3.960 -0.129 0.000 0.244 26 G HA3 -0.086 3.796 3.960 -0.129 0.000 0.244 26 G C -0.310 174.723 174.900 0.222 0.000 1.005 26 G CA 0.986 46.154 45.100 0.114 0.000 0.713 26 G HN 2.174 nan 8.290 nan 0.000 0.515 27 Y N -3.289 117.027 120.300 0.027 0.000 2.779 27 Y HA 0.717 5.189 4.550 -0.129 0.000 0.340 27 Y C -0.150 175.826 175.900 0.127 0.000 1.252 27 Y CA -0.818 57.309 58.100 0.045 0.000 1.072 27 Y CB 0.533 38.950 38.460 -0.071 0.000 1.343 27 Y HN 0.586 nan 8.280 nan 0.000 0.450 28 S N 2.082 117.956 115.700 0.289 0.000 2.498 28 S HA 0.107 4.499 4.470 -0.129 0.000 0.314 28 S C 0.624 175.377 174.600 0.255 0.000 1.141 28 S CA -0.457 57.870 58.200 0.211 0.000 1.087 28 S CB -0.837 62.511 63.200 0.247 0.000 1.178 28 S HN 0.644 nan 8.310 nan 0.000 0.533 29 F N 4.839 124.670 119.950 -0.199 0.000 2.154 29 F HA -0.154 4.296 4.527 -0.129 0.000 0.301 29 F C 2.480 178.345 175.800 0.109 0.000 1.087 29 F CA 2.336 60.238 58.000 -0.164 0.000 1.274 29 F CB -0.651 38.215 39.000 -0.222 0.000 1.009 29 F HN 0.693 nan 8.300 nan 0.000 0.485 30 T N -2.925 111.668 114.554 0.065 0.000 3.113 30 T HA -0.015 4.257 4.350 -0.129 0.000 0.256 30 T C 1.497 176.149 174.700 -0.079 0.000 1.131 30 T CA 0.721 62.785 62.100 -0.061 0.000 1.074 30 T CB -0.426 68.444 68.868 0.004 0.000 0.944 30 T HN 0.165 nan 8.240 nan 0.000 0.516 31 N N 0.498 119.205 118.700 0.013 0.000 2.412 31 N HA 0.155 4.818 4.740 -0.129 0.000 0.184 31 N C -0.961 174.305 175.510 -0.406 0.000 1.101 31 N CA 0.283 53.220 53.050 -0.189 0.000 0.881 31 N CB 0.095 38.437 38.487 -0.242 0.000 0.969 31 N HN 0.536 nan 8.380 nan 0.000 0.459 32 Y N -1.380 118.939 120.300 0.033 0.000 2.477 32 Y HA 0.343 4.816 4.550 -0.129 0.000 0.347 32 Y C -0.353 175.570 175.900 0.039 0.000 0.981 32 Y CA -1.396 56.753 58.100 0.082 0.000 1.033 32 Y CB 0.577 39.058 38.460 0.036 0.000 1.245 32 Y HN -0.136 nan 8.280 nan 0.000 0.455 33 W N 3.386 124.706 121.300 0.034 0.000 2.150 33 W HA 0.447 5.030 4.660 -0.129 0.000 0.341 33 W C -0.499 176.008 176.519 -0.020 0.000 1.276 33 W CA -0.422 56.920 57.345 -0.005 0.000 1.238 33 W CB 0.342 29.823 29.460 0.036 0.000 1.128 33 W HN 0.130 nan 8.180 nan 0.000 0.581 34 I N 2.158 122.816 120.570 0.147 0.000 2.404 34 I HA 0.257 4.350 4.170 -0.129 0.000 0.293 34 I C 0.045 176.186 176.117 0.040 0.000 0.992 34 I CA -0.857 60.443 61.300 0.001 0.000 1.149 34 I CB 1.216 39.142 38.000 -0.124 0.000 1.315 34 I HN 0.225 nan 8.210 nan 0.000 0.446 35 S N 4.599 120.261 115.700 -0.062 0.000 2.593 35 S HA 0.583 4.975 4.470 -0.129 0.000 0.297 35 S C -1.201 173.177 174.600 -0.371 0.000 1.112 35 S CA -0.477 57.706 58.200 -0.029 0.000 1.043 35 S CB 1.403 64.704 63.200 0.168 0.000 1.054 35 S HN 0.416 nan 8.310 nan 0.000 0.516 36 W N 1.155 122.351 121.300 -0.173 0.000 2.573 36 W HA 0.665 5.247 4.660 -0.130 0.000 0.326 36 W C -0.985 175.396 176.519 -0.230 0.000 1.049 36 W CA -0.525 56.717 57.345 -0.170 0.000 1.220 36 W CB 1.282 30.649 29.460 -0.156 0.000 1.373 36 W HN 0.260 nan 8.180 nan 0.000 0.507 37 V N 3.475 123.506 119.914 0.194 0.000 2.709 37 V HA 0.500 4.543 4.120 -0.129 0.000 0.308 37 V C -0.415 175.813 176.094 0.224 0.000 1.062 37 V CA -1.374 61.021 62.300 0.158 0.000 0.901 37 V CB 1.806 33.768 31.823 0.232 0.000 1.003 37 V HN 0.516 nan 8.190 nan 0.000 0.425 38 R N 2.922 123.474 120.500 0.088 0.000 2.407 38 R HA 0.622 4.884 4.340 -0.129 0.000 0.303 38 R C -0.707 175.603 176.300 0.017 0.000 0.981 38 R CA -0.503 55.566 56.100 -0.052 0.000 0.905 38 R CB 1.384 31.672 30.300 -0.019 0.000 1.099 38 R HN 0.808 nan 8.270 nan 0.000 0.459 39 Q N 5.320 125.067 119.800 -0.088 0.000 2.397 39 Q HA 0.245 4.508 4.340 -0.129 0.000 0.260 39 Q C -0.926 175.037 176.000 -0.061 0.000 1.002 39 Q CA -0.398 55.411 55.803 0.010 0.000 0.716 39 Q CB 1.311 30.125 28.738 0.128 0.000 1.258 39 Q HN 0.615 nan 8.270 nan 0.000 0.477 40 M N 3.306 122.894 119.600 -0.019 0.000 2.198 40 M HA 0.299 4.701 4.480 -0.129 0.000 0.315 40 M C -2.027 174.282 176.300 0.015 0.000 1.134 40 M CA -1.562 53.732 55.300 -0.010 0.000 1.171 40 M CB 0.365 32.981 32.600 0.026 0.000 1.413 40 M HN 0.408 nan 8.290 nan 0.000 0.467 41 P HA 0.020 nan 4.420 nan 0.000 0.260 41 P C 0.459 177.787 177.300 0.046 0.000 1.185 41 P CA 0.903 64.028 63.100 0.043 0.000 0.763 41 P CB 0.115 31.853 31.700 0.063 0.000 0.776 42 G N 1.762 110.589 108.800 0.045 0.000 2.155 42 G HA2 -0.232 3.650 3.960 -0.129 0.000 0.257 42 G HA3 -0.232 3.650 3.960 -0.129 0.000 0.257 42 G C 0.261 175.186 174.900 0.041 0.000 0.983 42 G CA 0.096 45.222 45.100 0.044 0.000 0.676 42 G HN 0.479 nan 8.290 nan 0.000 0.528 43 K N -0.257 120.169 120.400 0.044 0.000 2.312 43 K HA 0.747 4.990 4.320 -0.129 0.000 0.236 43 K C 1.006 177.638 176.600 0.054 0.000 1.079 43 K CA -0.109 56.207 56.287 0.048 0.000 0.900 43 K CB 0.683 33.214 32.500 0.052 0.000 1.297 43 K HN 0.302 nan 8.250 nan 0.000 0.498 44 G N 0.037 108.875 108.800 0.063 0.000 2.510 44 G HA2 0.496 4.379 3.960 -0.129 0.000 0.280 44 G HA3 0.496 4.379 3.960 -0.129 0.000 0.280 44 G C -0.440 174.518 174.900 0.097 0.000 1.386 44 G CA -0.741 44.401 45.100 0.070 0.000 1.047 44 G HN 0.273 nan 8.290 nan 0.000 0.527 45 L N -0.139 121.152 121.223 0.112 0.000 2.334 45 L HA 0.443 4.705 4.340 -0.129 0.000 0.277 45 L C -0.141 176.846 176.870 0.195 0.000 1.075 45 L CA -0.223 54.712 54.840 0.158 0.000 0.804 45 L CB 1.272 43.430 42.059 0.165 0.000 1.174 45 L HN 0.475 nan 8.230 nan 0.000 0.438 46 E N 1.697 122.030 120.200 0.221 0.000 2.241 46 E HA 0.146 4.418 4.350 -0.129 0.000 0.263 46 E C -1.577 175.182 176.600 0.265 0.000 0.882 46 E CA -0.667 55.900 56.400 0.278 0.000 0.769 46 E CB 1.994 31.894 29.700 0.335 0.000 1.185 46 E HN 0.418 nan 8.360 nan 0.000 0.415 47 W N 5.234 126.616 121.300 0.136 0.000 2.303 47 W HA 0.134 4.716 4.660 -0.129 0.000 0.318 47 W C 0.253 176.791 176.519 0.031 0.000 1.362 47 W CA 0.156 57.542 57.345 0.069 0.000 1.234 47 W CB 0.529 30.065 29.460 0.126 0.000 1.248 47 W HN 0.692 nan 8.180 nan 0.000 0.546 48 M N 4.438 123.557 119.600 -0.800 0.000 2.557 48 M HA 0.336 4.739 4.480 -0.129 0.000 0.262 48 M C 1.044 176.715 176.300 -1.049 0.000 1.168 48 M CA 1.187 55.876 55.300 -1.019 0.000 1.194 48 M CB 0.026 32.047 32.600 -0.966 0.000 1.311 48 M HN 0.539 nan 8.290 nan 0.000 0.489 49 G N 0.572 108.474 108.800 -1.497 0.000 2.328 49 G HA2 0.502 4.384 3.960 -0.129 0.000 0.295 49 G HA3 0.502 4.384 3.960 -0.129 0.000 0.295 49 G C -1.829 172.796 174.900 -0.458 0.000 1.413 49 G CA -1.041 43.359 45.100 -1.165 0.000 0.817 49 G HN 0.351 nan 8.290 nan 0.000 0.546 50 R N -0.909 119.609 120.500 0.029 0.000 2.817 50 R HA 0.901 5.163 4.340 -0.129 0.000 0.268 50 R C -0.931 175.544 176.300 0.292 0.000 1.027 50 R CA -0.933 55.379 56.100 0.354 0.000 0.928 50 R CB 2.057 32.775 30.300 0.697 0.000 1.228 50 R HN 0.793 nan 8.270 nan 0.000 0.469 51 I N -0.703 120.056 120.570 0.316 0.000 4.133 51 I HA 0.532 4.624 4.170 -0.129 0.000 0.249 51 I C -2.356 173.633 176.117 -0.214 0.000 1.015 51 I CA -1.891 59.467 61.300 0.097 0.000 1.470 51 I CB 2.851 40.885 38.000 0.057 0.000 1.230 51 I HN 0.587 nan 8.210 nan 0.000 0.396 52 P HA 0.151 nan 4.420 nan 0.000 0.450 52 P C 0.540 177.746 177.300 -0.157 0.000 1.203 52 P CA 0.371 63.324 63.100 -0.245 0.000 1.744 52 P CB 0.627 32.069 31.700 -0.429 0.000 1.453 53 S N 0.712 116.278 115.700 -0.222 0.000 2.453 53 S HA -0.094 4.298 4.470 -0.129 0.000 0.231 53 S C 0.964 175.508 174.600 -0.094 0.000 1.005 53 S CA 1.633 59.752 58.200 -0.134 0.000 0.949 53 S CB -0.931 62.176 63.200 -0.155 0.000 0.774 53 S HN 0.135 nan 8.310 nan 0.000 0.510 54 D N -2.184 118.147 120.400 -0.115 0.000 2.530 54 D HA 0.241 4.803 4.640 -0.129 0.000 0.290 54 D C 0.323 176.612 176.300 -0.018 0.000 1.398 54 D CA 0.290 54.261 54.000 -0.048 0.000 0.848 54 D CB -0.548 40.232 40.800 -0.034 0.000 1.279 54 D HN 0.117 nan 8.370 nan 0.000 0.483 55 S N -0.688 114.980 115.700 -0.053 0.000 3.476 55 S HA -0.287 4.105 4.470 -0.129 0.000 0.309 55 S C -0.121 174.481 174.600 0.003 0.000 1.222 55 S CA 0.242 58.429 58.200 -0.021 0.000 0.922 55 S CB -2.239 60.974 63.200 0.021 0.000 1.023 55 S HN 0.653 nan 8.310 nan 0.000 0.591 56 Y N 3.262 123.481 120.300 -0.135 0.000 2.544 56 Y HA 0.367 4.839 4.550 -0.129 0.000 0.330 56 Y C 0.823 176.705 175.900 -0.030 0.000 1.136 56 Y CA 0.925 58.989 58.100 -0.060 0.000 1.417 56 Y CB 0.455 38.885 38.460 -0.050 0.000 1.229 56 Y HN 0.318 nan 8.280 nan 0.000 0.532 57 T N 3.654 118.057 114.554 -0.252 0.000 2.912 57 T HA 0.576 4.849 4.350 -0.129 0.000 0.288 57 T C -0.903 173.721 174.700 -0.127 0.000 1.030 57 T CA -1.217 60.811 62.100 -0.120 0.000 1.020 57 T CB 1.643 70.387 68.868 -0.207 0.000 1.056 57 T HN 0.635 nan 8.240 nan 0.000 0.480 58 N N 0.755 119.445 118.700 -0.018 0.000 2.249 58 N HA 0.403 5.066 4.740 -0.129 0.000 0.296 58 N C -1.757 173.656 175.510 -0.162 0.000 1.051 58 N CA -0.456 52.656 53.050 0.102 0.000 0.815 58 N CB 2.307 41.048 38.487 0.423 0.000 1.487 58 N HN 0.631 nan 8.380 nan 0.000 0.475 59 Y N -0.147 120.242 120.300 0.149 0.000 2.468 59 Y HA 0.286 4.758 4.550 -0.129 0.000 0.342 59 Y C 0.973 176.959 175.900 0.144 0.000 1.021 59 Y CA -0.724 57.388 58.100 0.021 0.000 1.079 59 Y CB 1.570 40.062 38.460 0.054 0.000 1.226 59 Y HN 0.370 nan 8.280 nan 0.000 0.460 60 S N 2.888 118.714 115.700 0.209 0.000 2.558 60 S HA 0.054 4.447 4.470 -0.129 0.000 0.288 60 S C -1.714 173.106 174.600 0.367 0.000 1.318 60 S CA -0.954 57.502 58.200 0.426 0.000 1.056 60 S CB 0.608 64.114 63.200 0.509 0.000 0.853 60 S HN 0.485 nan 8.310 nan 0.000 0.505 61 P HA -0.013 nan 4.420 nan 0.000 0.220 61 P C 1.263 178.648 177.300 0.142 0.000 1.148 61 P CA 0.878 64.095 63.100 0.195 0.000 0.803 61 P CB 0.024 31.819 31.700 0.158 0.000 0.782 62 S N -1.694 114.069 115.700 0.105 0.000 2.423 62 S HA -0.030 4.362 4.470 -0.129 0.000 0.231 62 S C 1.165 175.593 174.600 -0.286 0.000 1.014 62 S CA 1.117 59.231 58.200 -0.144 0.000 0.965 62 S CB -0.741 62.282 63.200 -0.296 0.000 0.785 62 S HN 0.164 nan 8.310 nan 0.000 0.495 63 F N 0.579 120.618 119.950 0.148 0.000 2.720 63 F HA 0.338 4.787 4.527 -0.130 0.000 0.301 63 F C 0.862 176.755 175.800 0.155 0.000 1.103 63 F CA -0.595 57.506 58.000 0.167 0.000 1.291 63 F CB -0.027 39.038 39.000 0.108 0.000 1.086 63 F HN 0.007 nan 8.300 nan 0.000 0.592 64 Q N 1.021 120.959 119.800 0.230 0.000 2.239 64 Q HA 0.342 4.604 4.340 -0.129 0.000 0.286 64 Q C 1.097 176.991 176.000 -0.176 0.000 1.102 64 Q CA 1.232 57.012 55.803 -0.038 0.000 0.936 64 Q CB 0.227 28.990 28.738 0.042 0.000 1.127 64 Q HN 0.542 nan 8.270 nan 0.000 0.380 65 G N 3.773 112.353 108.800 -0.366 0.000 2.175 65 G HA2 -0.249 3.634 3.960 -0.129 0.000 0.244 65 G HA3 -0.249 3.634 3.960 -0.129 0.000 0.244 65 G C 0.490 175.055 174.900 -0.558 0.000 0.982 65 G CA 0.306 45.129 45.100 -0.462 0.000 0.641 65 G HN 0.797 nan 8.290 nan 0.000 0.527 66 H N -1.079 117.929 119.070 -0.104 0.000 3.017 66 H HA 0.421 4.900 4.556 -0.129 0.000 0.255 66 H C 0.988 176.293 175.328 -0.039 0.000 0.990 66 H CA 1.111 57.130 56.048 -0.047 0.000 1.205 66 H CB 1.209 30.967 29.762 -0.007 0.000 1.460 66 H HN 0.949 nan 8.280 nan 0.000 0.478 67 V N -0.888 119.043 119.914 0.029 0.000 3.114 67 V HA 0.650 4.692 4.120 -0.129 0.000 0.308 67 V C -0.567 175.490 176.094 -0.062 0.000 1.168 67 V CA -0.733 61.562 62.300 -0.009 0.000 1.015 67 V CB 2.559 34.400 31.823 0.030 0.000 1.050 67 V HN -0.002 nan 8.190 nan 0.000 0.433 68 T N 4.196 118.732 114.554 -0.030 0.000 2.809 68 T HA 0.663 4.935 4.350 -0.129 0.000 0.284 68 T C -0.347 174.406 174.700 0.089 0.000 0.992 68 T CA -0.088 62.043 62.100 0.051 0.000 0.957 68 T CB 0.975 69.841 68.868 -0.004 0.000 0.942 68 T HN 0.669 nan 8.240 nan 0.000 0.439 69 I N 3.594 124.309 120.570 0.241 0.000 2.353 69 I HA 0.495 4.588 4.170 -0.129 0.000 0.293 69 I C 0.614 176.837 176.117 0.176 0.000 0.992 69 I CA -0.256 61.132 61.300 0.147 0.000 1.268 69 I CB 1.260 39.330 38.000 0.117 0.000 1.387 69 I HN 0.706 nan 8.210 nan 0.000 0.478 70 S N 4.656 120.493 115.700 0.229 0.000 2.685 70 S HA 0.958 5.351 4.470 -0.129 0.000 0.282 70 S C -0.915 173.894 174.600 0.349 0.000 1.159 70 S CA -0.840 57.502 58.200 0.237 0.000 0.833 70 S CB 2.373 65.678 63.200 0.175 0.000 1.151 70 S HN 0.781 nan 8.310 nan 0.000 0.485 71 A N 0.387 123.394 122.820 0.311 0.000 2.520 71 A HA 0.682 4.925 4.320 -0.129 0.000 0.298 71 A C -1.843 175.929 177.584 0.313 0.000 1.051 71 A CA -0.488 51.754 52.037 0.342 0.000 0.690 71 A CB 1.700 20.857 19.000 0.260 0.000 1.281 71 A HN 0.779 nan 8.150 nan 0.000 0.402 72 D N 2.227 122.831 120.400 0.341 0.000 2.479 72 D HA 0.162 4.725 4.640 -0.129 0.000 0.247 72 D C 1.043 177.428 176.300 0.142 0.000 1.119 72 D CA -0.366 53.770 54.000 0.226 0.000 0.922 72 D CB 0.879 41.835 40.800 0.261 0.000 1.014 72 D HN 0.625 nan 8.370 nan 0.000 0.510 73 K N 0.908 121.417 120.400 0.181 0.000 2.280 73 K HA -0.139 4.104 4.320 -0.129 0.000 0.202 73 K C 1.387 178.026 176.600 0.066 0.000 1.047 73 K CA 1.143 57.564 56.287 0.224 0.000 0.942 73 K CB -0.064 32.578 32.500 0.236 0.000 0.739 73 K HN 0.189 nan 8.250 nan 0.000 0.457 74 S N 1.906 117.626 115.700 0.034 0.000 2.423 74 S HA -0.095 4.298 4.470 -0.129 0.000 0.231 74 S C 1.795 176.364 174.600 -0.052 0.000 1.014 74 S CA 0.764 58.964 58.200 -0.000 0.000 0.965 74 S CB -0.667 62.540 63.200 0.011 0.000 0.785 74 S HN 0.615 nan 8.310 nan 0.000 0.495 75 I N -2.928 117.588 120.570 -0.090 0.000 3.856 75 I HA 0.471 4.564 4.170 -0.129 0.000 0.330 75 I C -0.036 175.877 176.117 -0.340 0.000 1.546 75 I CA -0.546 60.666 61.300 -0.148 0.000 1.132 75 I CB -0.133 37.825 38.000 -0.070 0.000 1.157 75 I HN 0.052 nan 8.210 nan 0.000 0.440 76 S N 1.019 116.382 115.700 -0.562 0.000 3.521 76 S HA -0.162 4.230 4.470 -0.129 0.000 0.362 76 S C 0.353 174.041 174.600 -1.519 0.000 1.044 76 S CA 1.329 58.663 58.200 -1.444 0.000 1.091 76 S CB -1.845 60.802 63.200 -0.923 0.000 0.908 76 S HN 0.804 nan 8.310 nan 0.000 0.473 77 T N 1.221 115.278 114.554 -0.829 0.000 2.841 77 T HA 0.745 5.017 4.350 -0.129 0.000 0.283 77 T C 0.030 174.599 174.700 -0.218 0.000 1.000 77 T CA 0.051 61.862 62.100 -0.483 0.000 0.977 77 T CB 1.943 70.555 68.868 -0.426 0.000 0.979 77 T HN 0.503 nan 8.240 nan 0.000 0.446 78 A N 2.483 125.223 122.820 -0.132 0.000 2.337 78 A HA 0.901 5.143 4.320 -0.129 0.000 0.331 78 A C -1.650 175.881 177.584 -0.088 0.000 1.137 78 A CA -0.676 51.407 52.037 0.077 0.000 0.807 78 A CB 0.843 19.998 19.000 0.259 0.000 1.250 78 A HN 0.811 nan 8.150 nan 0.000 0.468 79 Y N -0.426 120.123 120.300 0.416 0.000 2.581 79 Y HA 0.660 5.133 4.550 -0.129 0.000 0.345 79 Y C -0.584 175.260 175.900 -0.092 0.000 1.036 79 Y CA -0.886 57.341 58.100 0.213 0.000 1.042 79 Y CB 2.245 40.745 38.460 0.066 0.000 1.289 79 Y HN 0.638 nan 8.280 nan 0.000 0.471 80 L N 3.228 124.213 121.223 -0.396 0.000 2.410 80 L HA 0.620 4.882 4.340 -0.129 0.000 0.270 80 L C -1.375 175.240 176.870 -0.424 0.000 0.983 80 L CA -0.460 53.916 54.840 -0.775 0.000 0.822 80 L CB 1.915 42.926 42.059 -1.746 0.000 1.285 80 L HN 0.789 nan 8.230 nan 0.000 0.409 81 Q N 4.913 124.543 119.800 -0.285 0.000 2.309 81 Q HA 0.805 5.068 4.340 -0.129 0.000 0.273 81 Q C -2.086 173.823 176.000 -0.152 0.000 1.040 81 Q CA -0.911 54.776 55.803 -0.193 0.000 0.834 81 Q CB 2.395 31.058 28.738 -0.126 0.000 1.345 81 Q HN 0.669 nan 8.270 nan 0.000 0.414 82 L N 1.181 122.406 121.223 0.003 0.000 2.518 82 L HA 0.641 4.903 4.340 -0.129 0.000 0.257 82 L C -1.071 175.814 176.870 0.024 0.000 0.980 82 L CA -0.864 53.984 54.840 0.015 0.000 0.837 82 L CB 2.891 44.960 42.059 0.017 0.000 1.410 82 L HN 0.665 nan 8.230 nan 0.000 0.410 83 K N 0.134 120.554 120.400 0.034 0.000 2.340 83 K HA 0.629 4.871 4.320 -0.129 0.000 0.244 83 K C 0.476 177.103 176.600 0.045 0.000 0.973 83 K CA -0.515 55.791 56.287 0.031 0.000 0.828 83 K CB 2.220 34.734 32.500 0.023 0.000 1.226 83 K HN 0.644 nan 8.250 nan 0.000 0.437 84 A N 0.920 123.761 122.820 0.035 0.000 1.948 84 A HA -0.202 4.041 4.320 -0.129 0.000 0.220 84 A C 1.930 179.550 177.584 0.059 0.000 1.177 84 A CA 2.449 54.514 52.037 0.047 0.000 0.636 84 A CB -0.895 18.120 19.000 0.024 0.000 0.815 84 A HN 0.769 nan 8.150 nan 0.000 0.449 85 S N -0.303 115.423 115.700 0.044 0.000 2.507 85 S HA -0.108 4.284 4.470 -0.129 0.000 0.235 85 S C 0.870 175.520 174.600 0.083 0.000 0.988 85 S CA 1.134 59.362 58.200 0.046 0.000 0.944 85 S CB -0.323 62.887 63.200 0.016 0.000 0.762 85 S HN 0.544 nan 8.310 nan 0.000 0.526 86 D N 1.725 122.191 120.400 0.111 0.000 2.349 86 D HA 0.053 4.616 4.640 -0.129 0.000 0.224 86 D C -0.048 176.395 176.300 0.237 0.000 1.029 86 D CA 0.412 54.527 54.000 0.193 0.000 0.879 86 D CB -0.261 40.635 40.800 0.160 0.000 0.906 86 D HN 0.328 nan 8.370 nan 0.000 0.528 87 T N 1.615 116.264 114.554 0.159 0.000 2.792 87 T HA 0.365 4.637 4.350 -0.129 0.000 0.286 87 T C 0.255 175.008 174.700 0.088 0.000 0.970 87 T CA 0.163 62.350 62.100 0.146 0.000 1.187 87 T CB 0.500 69.445 68.868 0.127 0.000 0.915 87 T HN 0.163 nan 8.240 nan 0.000 0.529 88 A N 4.011 126.860 122.820 0.048 0.000 2.522 88 A HA 0.645 4.888 4.320 -0.129 0.000 0.291 88 A C -1.109 176.334 177.584 -0.235 0.000 1.039 88 A CA -1.019 50.921 52.037 -0.162 0.000 0.643 88 A CB 0.884 19.648 19.000 -0.394 0.000 1.310 88 A HN 0.655 nan 8.150 nan 0.000 0.436 89 M N 0.881 120.301 119.600 -0.299 0.000 2.180 89 M HA 0.658 5.060 4.480 -0.129 0.000 0.358 89 M C -1.760 174.207 176.300 -0.555 0.000 1.233 89 M CA 0.119 55.224 55.300 -0.324 0.000 1.114 89 M CB -0.101 32.327 32.600 -0.287 0.000 1.594 89 M HN 0.463 nan 8.290 nan 0.000 0.467 90 Y N 4.655 124.850 120.300 -0.175 0.000 2.341 90 Y HA 0.511 4.984 4.550 -0.129 0.000 0.338 90 Y C -1.322 174.550 175.900 -0.047 0.000 0.965 90 Y CA -0.345 57.740 58.100 -0.025 0.000 1.108 90 Y CB 1.053 39.553 38.460 0.067 0.000 1.180 90 Y HN 0.549 nan 8.280 nan 0.000 0.458 91 Y N 1.921 122.459 120.300 0.398 0.000 2.409 91 Y HA 0.534 5.006 4.550 -0.129 0.000 0.339 91 Y C 0.275 176.222 175.900 0.078 0.000 1.033 91 Y CA -1.451 56.826 58.100 0.296 0.000 1.094 91 Y CB 1.276 39.984 38.460 0.413 0.000 1.210 91 Y HN 0.728 nan 8.280 nan 0.000 0.456 92 c N 0.843 119.375 118.600 -0.114 0.000 2.365 92 c HA 1.015 5.507 4.570 -0.129 0.000 0.349 92 c C -0.057 173.752 174.090 -0.468 0.000 1.191 92 c CA -0.744 55.150 56.329 -0.725 0.000 2.114 92 c CB 0.242 42.052 42.510 -1.167 0.000 2.367 92 c HN 1.024 nan 8.230 nan 0.000 0.530 93 A N 2.486 124.929 122.820 -0.628 0.000 2.520 93 A HA 0.782 5.024 4.320 -0.129 0.000 0.298 93 A C -0.667 176.682 177.584 -0.391 0.000 1.051 93 A CA -0.631 50.979 52.037 -0.712 0.000 0.690 93 A CB 1.077 19.160 19.000 -1.528 0.000 1.281 93 A HN 1.052 nan 8.150 nan 0.000 0.402 94 R N 1.238 121.566 120.500 -0.286 0.000 2.410 94 R HA 0.393 4.655 4.340 -0.129 0.000 0.288 94 R C -0.602 175.678 176.300 -0.033 0.000 1.051 94 R CA -0.162 55.846 56.100 -0.153 0.000 1.021 94 R CB 0.619 30.741 30.300 -0.298 0.000 1.032 94 R HN 0.827 nan 8.270 nan 0.000 0.481 95 Q N 3.114 122.968 119.800 0.091 0.000 2.257 95 Q HA 0.296 4.559 4.340 -0.129 0.000 0.255 95 Q C -1.161 174.912 176.000 0.122 0.000 0.920 95 Q CA -0.658 55.198 55.803 0.089 0.000 0.927 95 Q CB 1.819 30.623 28.738 0.111 0.000 1.229 95 Q HN 0.297 nan 8.270 nan 0.000 0.433 96 L N 3.260 124.505 121.223 0.037 0.000 2.343 96 L HA 0.327 4.590 4.340 -0.129 0.000 0.278 96 L C -1.747 175.153 176.870 0.051 0.000 0.996 96 L CA -0.586 54.318 54.840 0.107 0.000 0.831 96 L CB 1.033 43.116 42.059 0.041 0.000 1.232 96 L HN 0.564 nan 8.230 nan 0.000 0.413 97 Y N 5.395 125.664 120.300 -0.052 0.000 2.539 97 Y HA 0.445 4.917 4.550 -0.129 0.000 0.352 97 Y C -0.244 175.610 175.900 -0.075 0.000 1.004 97 Y CA 0.108 58.145 58.100 -0.105 0.000 1.278 97 Y CB 0.338 38.730 38.460 -0.113 0.000 1.136 97 Y HN 0.690 nan 8.280 nan 0.000 0.528 98 Q N 3.744 123.354 119.800 -0.316 0.000 2.379 98 Q HA 0.568 4.830 4.340 -0.129 0.000 0.278 98 Q C 0.527 176.321 176.000 -0.343 0.000 1.068 98 Q CA -0.681 54.970 55.803 -0.254 0.000 0.816 98 Q CB 2.022 30.684 28.738 -0.128 0.000 1.387 98 Q HN 0.760 nan 8.270 nan 0.000 0.413 99 G N 1.356 109.997 108.800 -0.266 0.000 3.815 99 G HA2 -0.377 3.505 3.960 -0.129 0.000 0.223 99 G HA3 -0.377 3.505 3.960 -0.129 0.000 0.223 99 G C -0.136 174.559 174.900 -0.342 0.000 1.393 99 G CA 0.829 45.785 45.100 -0.240 0.000 1.209 99 G HN 0.597 nan 8.290 nan 0.000 0.635 100 F N 3.408 123.341 119.950 -0.028 0.000 2.613 100 F HA 0.325 4.775 4.527 -0.129 0.000 0.341 100 F C 1.630 177.424 175.800 -0.009 0.000 1.288 100 F CA -0.452 57.460 58.000 -0.146 0.000 1.103 100 F CB 0.333 39.155 39.000 -0.297 0.000 1.423 100 F HN 0.370 nan 8.300 nan 0.000 0.651 101 D N -0.537 119.889 120.400 0.044 0.000 2.305 101 D HA -0.042 4.521 4.640 -0.129 0.000 0.206 101 D C 0.444 176.797 176.300 0.088 0.000 0.974 101 D CA 0.454 54.490 54.000 0.060 0.000 0.871 101 D CB 0.428 41.211 40.800 -0.027 0.000 0.947 101 D HN 0.322 nan 8.370 nan 0.000 0.516 102 S N -1.006 114.692 115.700 -0.003 0.000 2.571 102 S HA 0.524 4.916 4.470 -0.129 0.000 0.284 102 S C -2.144 172.440 174.600 -0.027 0.000 1.128 102 S CA -0.831 57.392 58.200 0.038 0.000 0.970 102 S CB 0.646 63.790 63.200 -0.093 0.000 1.039 102 S HN 0.177 nan 8.310 nan 0.000 0.485 103 W N 2.119 123.398 121.300 -0.035 0.000 2.761 103 W HA 0.668 5.250 4.660 -0.129 0.000 0.340 103 W C 0.726 177.252 176.519 0.012 0.000 1.072 103 W CA -0.534 56.791 57.345 -0.034 0.000 1.215 103 W CB 1.208 30.612 29.460 -0.093 0.000 1.420 103 W HN 0.875 nan 8.180 nan 0.000 0.519 104 G N 1.394 110.347 108.800 0.255 0.000 2.651 104 G HA2 0.183 4.065 3.960 -0.129 0.000 0.260 104 G HA3 0.183 4.065 3.960 -0.129 0.000 0.260 104 G C 0.670 175.770 174.900 0.333 0.000 1.216 104 G CA -0.385 44.850 45.100 0.224 0.000 0.913 104 G HN 0.552 nan 8.290 nan 0.000 0.535 105 Q N -0.096 119.849 119.800 0.243 0.000 2.482 105 Q HA 0.230 4.492 4.340 -0.129 0.000 0.209 105 Q C 0.807 176.971 176.000 0.274 0.000 0.961 105 Q CA 0.885 56.831 55.803 0.237 0.000 0.945 105 Q CB -0.335 28.487 28.738 0.139 0.000 1.012 105 Q HN 1.780 nan 8.270 nan 0.000 0.515 106 G N 0.295 109.240 108.800 0.241 0.000 2.719 106 G HA2 -0.148 3.734 3.960 -0.129 0.000 0.686 106 G HA3 -0.148 3.734 3.960 -0.129 0.000 0.686 106 G C -0.925 173.959 174.900 -0.026 0.000 1.201 106 G CA -0.253 44.777 45.100 -0.117 0.000 0.768 106 G HN 0.195 nan 8.290 nan 0.000 0.629 107 T N 1.934 116.474 114.554 -0.024 0.000 2.847 107 T HA 0.503 4.775 4.350 -0.129 0.000 0.291 107 T C -0.027 174.710 174.700 0.061 0.000 0.998 107 T CA -0.452 61.685 62.100 0.062 0.000 0.967 107 T CB 1.524 70.476 68.868 0.139 0.000 0.954 107 T HN 0.901 nan 8.240 nan 0.000 0.441 108 L N 5.621 126.865 121.223 0.035 0.000 2.313 108 L HA 0.530 4.792 4.340 -0.129 0.000 0.282 108 L C -0.732 176.193 176.870 0.091 0.000 1.092 108 L CA 0.003 54.867 54.840 0.040 0.000 0.831 108 L CB 0.482 42.547 42.059 0.009 0.000 1.159 108 L HN 0.416 nan 8.230 nan 0.000 0.442 109 V N 4.454 124.463 119.914 0.158 0.000 2.409 109 V HA 0.475 4.518 4.120 -0.129 0.000 0.291 109 V C 0.025 176.211 176.094 0.153 0.000 1.020 109 V CA -0.511 61.889 62.300 0.168 0.000 0.848 109 V CB 1.608 33.572 31.823 0.235 0.000 0.990 109 V HN 0.815 nan 8.190 nan 0.000 0.430 110 T N 4.699 119.328 114.554 0.125 0.000 2.770 110 T HA 0.586 4.858 4.350 -0.129 0.000 0.283 110 T C -0.394 174.414 174.700 0.179 0.000 0.988 110 T CA -0.374 61.818 62.100 0.154 0.000 0.957 110 T CB 1.510 70.459 68.868 0.135 0.000 0.930 110 T HN 0.336 nan 8.240 nan 0.000 0.443 111 V N 3.074 123.095 119.914 0.179 0.000 2.444 111 V HA 0.818 4.860 4.120 -0.129 0.000 0.294 111 V C -0.104 176.078 176.094 0.146 0.000 1.022 111 V CA -0.532 61.857 62.300 0.148 0.000 0.850 111 V CB 1.486 33.372 31.823 0.105 0.000 0.992 111 V HN 0.921 nan 8.190 nan 0.000 0.426 112 S N 2.517 118.297 115.700 0.132 0.000 2.547 112 S HA 0.375 4.768 4.470 -0.129 0.000 0.270 112 S C 0.734 175.292 174.600 -0.069 0.000 1.150 112 S CA 0.168 58.383 58.200 0.025 0.000 0.850 112 S CB 2.145 65.359 63.200 0.024 0.000 1.118 112 S HN 0.994 nan 8.310 nan 0.000 0.461 113 S N 2.108 117.729 115.700 -0.132 0.000 2.562 113 S HA 0.403 4.796 4.470 -0.129 0.000 0.221 113 S C 0.946 175.410 174.600 -0.226 0.000 0.975 113 S CA 0.279 58.400 58.200 -0.131 0.000 0.918 113 S CB -0.405 62.737 63.200 -0.097 0.000 0.772 113 S HN 1.190 nan 8.310 nan 0.000 0.531 114 A N 1.588 124.137 122.820 -0.452 0.000 2.406 114 A HA 0.591 4.833 4.320 -0.129 0.000 0.243 114 A C 0.403 177.683 177.584 -0.506 0.000 1.082 114 A CA -0.301 51.348 52.037 -0.646 0.000 0.786 114 A CB 0.179 18.439 19.000 -1.232 0.000 1.029 114 A HN 0.418 nan 8.150 nan 0.000 0.495 115 S N -0.220 115.336 115.700 -0.241 0.000 2.578 115 S HA 0.507 4.900 4.470 -0.129 0.000 0.301 115 S C 0.073 174.816 174.600 0.238 0.000 1.091 115 S CA -0.561 57.653 58.200 0.024 0.000 1.032 115 S CB 1.427 64.641 63.200 0.024 0.000 1.064 115 S HN 0.771 nan 8.310 nan 0.000 0.508 116 T N 3.040 117.796 114.554 0.337 0.000 2.933 116 T HA 0.155 4.427 4.350 -0.129 0.000 0.306 116 T C -0.001 174.874 174.700 0.291 0.000 1.045 116 T CA 0.522 62.849 62.100 0.379 0.000 1.143 116 T CB -0.164 68.846 68.868 0.237 0.000 1.003 116 T HN 0.515 nan 8.240 nan 0.000 0.540 117 K N 1.454 122.064 120.400 0.350 0.000 2.561 117 K HA 0.485 4.728 4.320 -0.129 0.000 0.254 117 K C -0.017 176.713 176.600 0.217 0.000 0.942 117 K CA -0.682 55.749 56.287 0.240 0.000 0.818 117 K CB 1.475 34.085 32.500 0.184 0.000 1.306 117 K HN 0.745 nan 8.250 nan 0.000 0.435 118 G N 3.445 112.342 108.800 0.160 0.000 2.539 118 G HA2 0.362 4.245 3.960 -0.129 0.000 0.258 118 G HA3 0.362 4.245 3.960 -0.129 0.000 0.258 118 G C -2.421 172.466 174.900 -0.021 0.000 1.202 118 G CA -0.941 44.200 45.100 0.069 0.000 0.851 118 G HN 0.419 nan 8.290 nan 0.000 0.556 119 P HA 0.257 nan 4.420 nan 0.000 0.279 119 P C -0.394 176.843 177.300 -0.105 0.000 1.252 119 P CA -0.402 62.663 63.100 -0.058 0.000 0.811 119 P CB 1.507 33.107 31.700 -0.167 0.000 1.035 120 S N 0.140 115.758 115.700 -0.136 0.000 2.554 120 S HA 0.411 4.804 4.470 -0.129 0.000 0.278 120 S C -0.075 174.174 174.600 -0.584 0.000 1.242 120 S CA -0.539 57.444 58.200 -0.362 0.000 1.051 120 S CB 0.664 63.640 63.200 -0.374 0.000 0.986 120 S HN 0.215 nan 8.310 nan 0.000 0.502 121 V N 3.922 123.418 119.914 -0.698 0.000 2.487 121 V HA 0.560 4.602 4.120 -0.129 0.000 0.298 121 V C -1.236 174.495 176.094 -0.604 0.000 1.028 121 V CA -0.601 61.381 62.300 -0.531 0.000 0.860 121 V CB 0.818 32.480 31.823 -0.268 0.000 0.991 121 V HN 0.735 nan 8.190 nan 0.000 0.427 122 F N 5.548 125.522 119.950 0.040 0.000 2.546 122 F HA 0.682 5.238 4.527 0.048 0.000 0.320 122 F C -2.247 173.598 175.800 0.075 0.000 1.076 122 F CA -2.932 55.099 58.000 0.051 0.000 0.928 122 F CB 1.988 41.018 39.000 0.051 0.000 1.189 122 F HN 0.264 nan 8.300 nan 0.000 0.465 123 P HA 0.268 nan 4.420 nan 0.000 0.275 123 P C -1.066 176.365 177.300 0.218 0.000 1.228 123 P CA -0.141 63.098 63.100 0.232 0.000 0.786 123 P CB 1.292 33.121 31.700 0.215 0.000 0.927 124 L N 2.113 123.466 121.223 0.217 0.000 2.316 124 L HA 0.714 4.977 4.340 -0.129 0.000 0.280 124 L C 0.165 177.124 176.870 0.149 0.000 1.006 124 L CA -0.499 54.443 54.840 0.170 0.000 0.836 124 L CB 1.418 43.577 42.059 0.167 0.000 1.221 124 L HN 0.430 nan 8.230 nan 0.000 0.418 125 A N 4.842 127.738 122.820 0.126 0.000 2.486 125 A HA 0.915 5.158 4.320 -0.129 0.000 0.300 125 A C -2.694 174.912 177.584 0.037 0.000 1.048 125 A CA -1.122 50.977 52.037 0.103 0.000 0.696 125 A CB 1.579 20.674 19.000 0.158 0.000 1.278 125 A HN 0.434 nan 8.150 nan 0.000 0.405 126 P HA 0.369 nan 4.420 nan 0.000 0.274 126 P C -0.072 177.042 177.300 -0.310 0.000 1.237 126 P CA -0.280 62.752 63.100 -0.114 0.000 0.793 126 P CB 0.404 32.051 31.700 -0.089 0.000 0.977 127 C N 1.088 120.170 119.300 -0.364 0.000 2.703 127 C HA 0.014 4.397 4.460 -0.129 0.000 0.411 127 C C 2.678 177.404 174.990 -0.441 0.000 1.290 127 C CA 0.544 59.222 59.018 -0.567 0.000 2.054 127 C CB -0.510 27.065 27.740 -0.275 0.000 2.732 127 C HN 0.777 nan 8.230 nan 0.000 0.650 128 S N 1.828 117.220 115.700 -0.514 0.000 2.365 128 S HA -0.205 4.187 4.470 -0.129 0.000 0.225 128 S C 1.227 175.701 174.600 -0.212 0.000 1.039 128 S CA 1.302 59.276 58.200 -0.377 0.000 1.033 128 S CB -0.280 62.509 63.200 -0.686 0.000 0.887 128 S HN 0.814 nan 8.310 nan 0.000 0.447 129 R N 1.287 121.684 120.500 -0.171 0.000 2.702 129 R HA 0.295 4.557 4.340 -0.129 0.000 0.314 129 R C 1.318 177.571 176.300 -0.078 0.000 1.152 129 R CA 0.479 56.523 56.100 -0.092 0.000 1.097 129 R CB 0.174 30.441 30.300 -0.054 0.000 1.343 129 R HN 0.687 nan 8.270 nan 0.000 0.575 130 S N -1.560 114.081 115.700 -0.098 0.000 2.505 130 S HA -0.053 4.340 4.470 -0.129 0.000 0.216 130 S C 1.095 175.658 174.600 -0.061 0.000 1.018 130 S CA -0.236 57.917 58.200 -0.077 0.000 0.911 130 S CB 0.298 63.442 63.200 -0.094 0.000 0.818 130 S HN 0.215 nan 8.310 nan 0.000 0.497 131 T N 2.126 116.643 114.554 -0.061 0.000 2.775 131 T HA 0.378 4.650 4.350 -0.129 0.000 0.281 131 T C 0.798 175.478 174.700 -0.034 0.000 0.908 131 T CA 0.117 62.190 62.100 -0.045 0.000 1.123 131 T CB 0.525 69.369 68.868 -0.040 0.000 0.879 131 T HN 0.349 nan 8.240 nan 0.000 0.547 132 S N 1.491 117.173 115.700 -0.030 0.000 2.539 132 S HA 0.216 4.608 4.470 -0.129 0.000 0.221 132 S C 0.406 174.995 174.600 -0.018 0.000 0.987 132 S CA -0.728 57.458 58.200 -0.023 0.000 0.929 132 S CB -0.103 63.083 63.200 -0.022 0.000 0.832 132 S HN 0.914 nan 8.310 nan 0.000 0.492 133 E N 1.136 121.325 120.200 -0.019 0.000 2.412 133 E HA 0.544 4.817 4.350 -0.129 0.000 0.255 133 E C 0.141 176.732 176.600 -0.016 0.000 0.933 133 E CA -0.503 55.888 56.400 -0.016 0.000 0.823 133 E CB 0.676 30.366 29.700 -0.016 0.000 1.352 133 E HN 0.106 nan 8.360 nan 0.000 0.406 134 S N -0.822 114.870 115.700 -0.013 0.000 2.527 134 S HA 0.043 4.435 4.470 -0.129 0.000 0.222 134 S C 0.480 175.070 174.600 -0.018 0.000 0.985 134 S CA -0.037 58.156 58.200 -0.012 0.000 0.921 134 S CB -0.173 63.022 63.200 -0.008 0.000 0.772 134 S HN 0.414 nan 8.310 nan 0.000 0.529 135 T N 2.364 116.904 114.554 -0.024 0.000 2.779 135 T HA 0.772 5.045 4.350 -0.129 0.000 0.280 135 T C -0.360 174.313 174.700 -0.045 0.000 0.987 135 T CA -0.368 61.711 62.100 -0.036 0.000 0.966 135 T CB 1.572 70.420 68.868 -0.033 0.000 0.933 135 T HN 0.444 nan 8.240 nan 0.000 0.442 136 A N 2.216 124.996 122.820 -0.067 0.000 2.384 136 A HA 0.955 5.197 4.320 -0.129 0.000 0.312 136 A C -0.467 177.050 177.584 -0.111 0.000 1.113 136 A CA -0.913 51.078 52.037 -0.076 0.000 0.779 136 A CB 1.248 20.205 19.000 -0.072 0.000 1.307 136 A HN 1.006 nan 8.150 nan 0.000 0.436 137 A N 0.797 123.561 122.820 -0.093 0.000 2.340 137 A HA 0.819 5.062 4.320 -0.129 0.000 0.331 137 A C -0.706 176.812 177.584 -0.109 0.000 1.140 137 A CA -0.398 51.575 52.037 -0.107 0.000 0.801 137 A CB 0.626 19.600 19.000 -0.043 0.000 1.234 137 A HN 0.845 nan 8.150 nan 0.000 0.469 138 L N 0.710 121.834 121.223 -0.165 0.000 2.341 138 L HA 0.907 5.169 4.340 -0.129 0.000 0.254 138 L C 0.473 177.324 176.870 -0.032 0.000 1.040 138 L CA -0.600 54.185 54.840 -0.092 0.000 0.837 138 L CB 2.674 44.628 42.059 -0.175 0.000 1.425 138 L HN 1.005 nan 8.230 nan 0.000 0.414 139 G N -0.578 108.342 108.800 0.199 0.000 2.489 139 G HA2 0.551 4.433 3.960 -0.129 0.000 0.305 139 G HA3 0.551 4.433 3.960 -0.129 0.000 0.305 139 G C -1.879 173.328 174.900 0.513 0.000 1.311 139 G CA -0.221 45.133 45.100 0.424 0.000 0.813 139 G HN 0.911 nan 8.290 nan 0.000 0.480 140 C N -1.210 118.358 119.300 0.446 0.000 2.783 140 C HA 0.835 5.217 4.460 -0.129 0.000 0.312 140 C C -0.839 174.276 174.990 0.208 0.000 1.182 140 C CA -1.107 58.059 59.018 0.247 0.000 1.432 140 C CB 0.651 28.437 27.740 0.076 0.000 1.933 140 C HN 1.026 nan 8.230 nan 0.000 0.473 141 L N 3.455 124.796 121.223 0.197 0.000 2.272 141 L HA 0.729 4.991 4.340 -0.129 0.000 0.289 141 L C -0.453 176.503 176.870 0.142 0.000 1.032 141 L CA -0.175 54.788 54.840 0.205 0.000 0.810 141 L CB 1.333 43.554 42.059 0.271 0.000 1.205 141 L HN 0.729 nan 8.230 nan 0.000 0.422 142 V N 5.935 125.927 119.914 0.130 0.000 2.311 142 V HA 0.458 4.500 4.120 -0.129 0.000 0.275 142 V C 0.017 176.235 176.094 0.206 0.000 1.022 142 V CA -0.604 61.738 62.300 0.069 0.000 0.830 142 V CB 0.854 32.682 31.823 0.009 0.000 1.012 142 V HN 0.764 nan 8.190 nan 0.000 0.452 143 K N 2.885 123.379 120.400 0.157 0.000 2.318 143 K HA 0.492 4.735 4.320 -0.129 0.000 0.249 143 K C -0.746 175.976 176.600 0.203 0.000 0.942 143 K CA -0.556 55.864 56.287 0.222 0.000 0.808 143 K CB 1.273 33.942 32.500 0.282 0.000 1.189 143 K HN 0.580 nan 8.250 nan 0.000 0.428 144 D N 1.934 122.423 120.400 0.148 0.000 2.718 144 D HA -0.210 4.353 4.640 -0.129 0.000 0.242 144 D C -1.225 175.151 176.300 0.128 0.000 1.123 144 D CA 1.253 55.305 54.000 0.088 0.000 0.690 144 D CB -1.505 39.352 40.800 0.095 0.000 1.059 144 D HN 0.498 nan 8.370 nan 0.000 0.429 145 Y N -1.617 118.718 120.300 0.058 0.000 2.587 145 Y HA 0.813 5.280 4.550 -0.138 0.000 0.337 145 Y C -0.776 175.272 175.900 0.245 0.000 1.065 145 Y CA -1.707 56.389 58.100 -0.008 0.000 1.126 145 Y CB 1.586 39.849 38.460 -0.328 0.000 1.279 145 Y HN -0.039 nan 8.280 nan 0.000 0.489 146 F N 2.899 122.984 119.950 0.225 0.000 2.672 146 F HA 0.639 5.087 4.527 -0.133 0.000 0.311 146 F C -3.041 173.008 175.800 0.414 0.000 1.113 146 F CA -2.133 56.051 58.000 0.308 0.000 0.996 146 F CB 2.312 41.423 39.000 0.184 0.000 1.286 146 F HN 0.439 nan 8.300 nan 0.000 0.441 147 P HA 0.239 nan 4.420 nan 0.000 0.306 147 P C -1.017 176.209 177.300 -0.123 0.000 1.309 147 P CA -0.241 62.323 63.100 -0.893 0.000 0.759 147 P CB 1.032 32.116 31.700 -1.026 0.000 1.314 148 E N 0.142 120.138 120.200 -0.339 0.000 2.408 148 E HA 0.199 4.472 4.350 -0.129 0.000 0.259 148 E C -1.739 174.811 176.600 -0.083 0.000 1.110 148 E CA -1.035 55.262 56.400 -0.171 0.000 0.929 148 E CB -0.261 29.207 29.700 -0.386 0.000 0.971 148 E HN 0.455 nan 8.360 nan 0.000 0.438 149 P HA 0.270 nan 4.420 nan 0.000 0.290 149 P C -1.049 176.259 177.300 0.014 0.000 1.302 149 P CA -0.594 62.508 63.100 0.003 0.000 0.893 149 P CB 1.223 32.903 31.700 -0.034 0.000 1.272 150 V N -3.174 116.678 119.914 -0.104 0.000 2.881 150 V HA 0.890 4.933 4.120 -0.129 0.000 0.316 150 V C -0.174 175.856 176.094 -0.107 0.000 1.070 150 V CA -0.686 61.508 62.300 -0.176 0.000 0.976 150 V CB 1.117 32.664 31.823 -0.460 0.000 1.038 150 V HN 0.797 nan 8.190 nan 0.000 0.446 151 T N -0.133 114.363 114.554 -0.097 0.000 2.841 151 T HA 0.790 5.063 4.350 -0.129 0.000 0.283 151 T C -0.738 173.908 174.700 -0.090 0.000 1.000 151 T CA -0.646 61.411 62.100 -0.071 0.000 0.977 151 T CB 1.399 70.235 68.868 -0.054 0.000 0.979 151 T HN 0.877 nan 8.240 nan 0.000 0.446 152 V N 3.372 123.243 119.914 -0.071 0.000 2.448 152 V HA 0.761 4.804 4.120 -0.129 0.000 0.295 152 V C 0.279 176.319 176.094 -0.090 0.000 1.025 152 V CA -0.718 61.512 62.300 -0.117 0.000 0.859 152 V CB 1.515 33.285 31.823 -0.089 0.000 0.988 152 V HN 1.249 nan 8.190 nan 0.000 0.431 153 S N 2.931 118.531 115.700 -0.168 0.000 2.677 153 S HA 0.816 5.208 4.470 -0.129 0.000 0.304 153 S C -1.588 172.862 174.600 -0.251 0.000 1.108 153 S CA -0.781 57.371 58.200 -0.081 0.000 0.944 153 S CB 1.843 65.025 63.200 -0.030 0.000 1.127 153 S HN 0.526 nan 8.310 nan 0.000 0.511 154 W N 0.566 121.877 121.300 0.018 0.000 2.702 154 W HA 0.543 5.116 4.660 -0.144 0.000 0.331 154 W C 0.079 176.621 176.519 0.039 0.000 1.049 154 W CA -0.360 57.011 57.345 0.043 0.000 1.230 154 W CB 0.749 30.245 29.460 0.061 0.000 1.408 154 W HN 0.971 nan 8.180 nan 0.000 0.492 155 N N 2.626 121.475 118.700 0.248 0.000 2.707 155 N HA -0.280 4.383 4.740 -0.129 0.000 0.253 155 N C 0.149 175.701 175.510 0.070 0.000 0.998 155 N CA 0.903 54.032 53.050 0.132 0.000 0.751 155 N CB -0.782 37.783 38.487 0.130 0.000 0.920 155 N HN 0.548 nan 8.380 nan 0.000 0.539 156 S N -2.783 112.937 115.700 0.033 0.000 3.490 156 S HA -0.199 4.194 4.470 -0.129 0.000 0.301 156 S C 1.373 175.987 174.600 0.024 0.000 1.233 156 S CA 1.561 59.767 58.200 0.009 0.000 0.914 156 S CB -1.582 61.619 63.200 0.002 0.000 1.047 156 S HN 1.300 nan 8.310 nan 0.000 0.602 157 G N -0.333 108.500 108.800 0.054 0.000 2.194 157 G HA2 -0.102 3.781 3.960 -0.129 0.000 0.236 157 G HA3 -0.102 3.781 3.960 -0.129 0.000 0.236 157 G C 0.912 175.849 174.900 0.062 0.000 0.987 157 G CA 0.932 46.066 45.100 0.057 0.000 0.635 157 G HN 1.686 nan 8.290 nan 0.000 0.520 158 A N -0.786 122.073 122.820 0.064 0.000 1.972 158 A HA 0.474 4.717 4.320 -0.129 0.000 0.219 158 A C 1.276 178.902 177.584 0.070 0.000 1.169 158 A CA 1.785 53.855 52.037 0.053 0.000 0.635 158 A CB -0.011 19.014 19.000 0.041 0.000 0.810 158 A HN 1.342 nan 8.150 nan 0.000 0.446 159 L N 0.736 122.031 121.223 0.119 0.000 2.276 159 L HA 0.486 4.748 4.340 -0.129 0.000 0.286 159 L C 0.869 177.804 176.870 0.108 0.000 1.024 159 L CA 0.911 55.825 54.840 0.123 0.000 0.826 159 L CB 1.413 43.590 42.059 0.197 0.000 1.211 159 L HN 0.288 nan 8.230 nan 0.000 0.422 160 T N -0.928 113.649 114.554 0.039 0.000 2.980 160 T HA 0.167 4.440 4.350 -0.129 0.000 0.252 160 T C 0.783 175.450 174.700 -0.054 0.000 0.962 160 T CA 0.397 62.504 62.100 0.012 0.000 0.932 160 T CB -0.130 68.747 68.868 0.015 0.000 1.188 160 T HN 0.471 nan 8.240 nan 0.000 0.500 161 S N 0.876 116.541 115.700 -0.058 0.000 2.533 161 S HA 0.451 4.844 4.470 -0.129 0.000 0.282 161 S C 1.615 176.121 174.600 -0.157 0.000 1.304 161 S CA 0.741 58.886 58.200 -0.090 0.000 1.063 161 S CB -0.375 62.790 63.200 -0.058 0.000 0.881 161 S HN 1.466 nan 8.310 nan 0.000 0.493 162 G N 2.957 111.630 108.800 -0.212 0.000 2.162 162 G HA2 -0.225 3.658 3.960 -0.129 0.000 0.260 162 G HA3 -0.225 3.658 3.960 -0.129 0.000 0.260 162 G C 0.119 174.742 174.900 -0.461 0.000 0.976 162 G CA 0.190 45.108 45.100 -0.303 0.000 0.655 162 G HN 0.976 nan 8.290 nan 0.000 0.533 163 V N 2.401 122.065 119.914 -0.415 0.000 2.530 163 V HA 0.453 4.495 4.120 -0.129 0.000 0.282 163 V C 0.267 176.070 176.094 -0.485 0.000 1.048 163 V CA -0.367 61.706 62.300 -0.379 0.000 0.997 163 V CB 1.214 32.938 31.823 -0.164 0.000 0.987 163 V HN 0.358 nan 8.190 nan 0.000 0.477 164 H N 2.341 121.330 119.070 -0.134 0.000 2.727 164 H HA 0.381 4.858 4.556 -0.132 0.000 0.330 164 H C -0.404 174.766 175.328 -0.264 0.000 0.986 164 H CA -0.444 55.440 56.048 -0.273 0.000 1.251 164 H CB 1.883 31.375 29.762 -0.450 0.000 1.493 164 H HN 0.536 nan 8.280 nan 0.000 0.515 165 T N 5.168 119.665 114.554 -0.095 0.000 2.770 165 T HA 0.289 4.562 4.350 -0.129 0.000 0.297 165 T C 0.356 175.009 174.700 -0.079 0.000 0.997 165 T CA -0.476 61.630 62.100 0.009 0.000 0.949 165 T CB 0.016 68.936 68.868 0.087 0.000 0.941 165 T HN 0.176 nan 8.240 nan 0.000 0.457 166 F N 3.494 123.521 119.950 0.128 0.000 2.406 166 F HA 0.382 4.834 4.527 -0.125 0.000 0.327 166 F C -1.589 174.268 175.800 0.095 0.000 1.153 166 F CA -2.287 55.772 58.000 0.099 0.000 1.218 166 F CB -0.032 39.023 39.000 0.091 0.000 1.215 166 F HN 0.332 nan 8.300 nan 0.000 0.570 167 P HA 0.123 nan 4.420 nan 0.000 0.266 167 P C -0.929 176.500 177.300 0.214 0.000 1.195 167 P CA -0.189 63.025 63.100 0.190 0.000 0.768 167 P CB 0.397 32.193 31.700 0.159 0.000 0.838 168 A N 2.847 125.784 122.820 0.194 0.000 2.425 168 A HA 0.437 4.679 4.320 -0.129 0.000 0.242 168 A C 0.194 177.915 177.584 0.227 0.000 1.077 168 A CA -0.261 51.917 52.037 0.235 0.000 0.781 168 A CB -0.065 19.081 19.000 0.243 0.000 1.020 168 A HN 0.469 nan 8.150 nan 0.000 0.494 169 V N 0.438 120.477 119.914 0.209 0.000 2.630 169 V HA 0.692 4.734 4.120 -0.129 0.000 0.305 169 V C -0.294 175.872 176.094 0.120 0.000 1.046 169 V CA -1.047 61.344 62.300 0.151 0.000 0.934 169 V CB 1.293 33.163 31.823 0.080 0.000 1.003 169 V HN 0.858 nan 8.190 nan 0.000 0.451 170 L N 4.214 125.449 121.223 0.020 0.000 2.260 170 L HA 0.480 4.743 4.340 -0.129 0.000 0.289 170 L C 0.355 177.123 176.870 -0.170 0.000 1.057 170 L CA 0.423 55.115 54.840 -0.247 0.000 0.811 170 L CB 0.667 42.557 42.059 -0.281 0.000 1.184 170 L HN 0.907 nan 8.230 nan 0.000 0.429 171 Q N 1.927 121.610 119.800 -0.195 0.000 2.382 171 Q HA 0.188 4.450 4.340 -0.129 0.000 0.229 171 Q C 1.259 177.187 176.000 -0.121 0.000 1.006 171 Q CA 0.344 56.077 55.803 -0.117 0.000 0.916 171 Q CB 0.802 29.486 28.738 -0.090 0.000 1.235 171 Q HN 0.824 nan 8.270 nan 0.000 0.512 172 S N -0.662 114.989 115.700 -0.080 0.000 2.469 172 S HA -0.162 4.231 4.470 -0.129 0.000 0.238 172 S C 1.691 176.240 174.600 -0.084 0.000 0.998 172 S CA 1.194 59.350 58.200 -0.073 0.000 0.957 172 S CB -0.317 62.853 63.200 -0.050 0.000 0.764 172 S HN 0.651 nan 8.310 nan 0.000 0.514 173 S N 0.592 116.238 115.700 -0.090 0.000 2.481 173 S HA 0.352 4.745 4.470 -0.129 0.000 0.231 173 S C 1.770 176.288 174.600 -0.136 0.000 0.996 173 S CA 0.610 58.754 58.200 -0.093 0.000 0.942 173 S CB -0.833 62.323 63.200 -0.073 0.000 0.768 173 S HN 1.464 nan 8.310 nan 0.000 0.520 174 G N 0.483 109.175 108.800 -0.179 0.000 2.175 174 G HA2 -0.202 3.680 3.960 -0.129 0.000 0.244 174 G HA3 -0.202 3.680 3.960 -0.129 0.000 0.244 174 G C -0.098 174.624 174.900 -0.297 0.000 0.982 174 G CA 0.218 45.171 45.100 -0.245 0.000 0.641 174 G HN 0.530 nan 8.290 nan 0.000 0.527 175 L N -0.137 120.941 121.223 -0.242 0.000 2.344 175 L HA 0.711 4.974 4.340 -0.129 0.000 0.272 175 L C 0.558 177.218 176.870 -0.350 0.000 1.035 175 L CA -1.529 53.193 54.840 -0.198 0.000 0.807 175 L CB 0.892 42.903 42.059 -0.080 0.000 1.237 175 L HN 0.074 nan 8.230 nan 0.000 0.442 176 Y N 0.094 120.187 120.300 -0.345 0.000 2.374 176 Y HA 0.467 4.937 4.550 -0.133 0.000 0.322 176 Y C 0.541 176.177 175.900 -0.440 0.000 1.275 176 Y CA -0.075 57.734 58.100 -0.485 0.000 1.307 176 Y CB 1.746 39.707 38.460 -0.832 0.000 1.282 176 Y HN 0.478 nan 8.280 nan 0.000 0.509 177 S N 1.936 117.654 115.700 0.030 0.000 2.546 177 S HA 0.778 5.170 4.470 -0.129 0.000 0.272 177 S C -1.845 172.908 174.600 0.255 0.000 1.140 177 S CA -0.655 57.651 58.200 0.178 0.000 0.920 177 S CB 0.539 63.811 63.200 0.120 0.000 1.083 177 S HN 0.593 nan 8.310 nan 0.000 0.476 178 L N 1.532 122.944 121.223 0.315 0.000 2.403 178 L HA 1.008 5.271 4.340 -0.129 0.000 0.253 178 L C -0.589 176.422 176.870 0.236 0.000 1.045 178 L CA -0.627 54.374 54.840 0.268 0.000 0.845 178 L CB 1.431 43.669 42.059 0.297 0.000 1.447 178 L HN 0.626 nan 8.230 nan 0.000 0.411 179 S N -0.344 115.514 115.700 0.264 0.000 2.566 179 S HA 0.889 5.281 4.470 -0.129 0.000 0.298 179 S C -0.583 174.279 174.600 0.437 0.000 1.083 179 S CA -0.407 57.966 58.200 0.289 0.000 0.978 179 S CB 1.574 64.889 63.200 0.191 0.000 1.073 179 S HN 1.082 nan 8.310 nan 0.000 0.491 180 S N 0.783 116.729 115.700 0.410 0.000 2.557 180 S HA 0.759 5.152 4.470 -0.129 0.000 0.291 180 S C -0.636 174.284 174.600 0.533 0.000 1.116 180 S CA -0.423 58.061 58.200 0.474 0.000 0.992 180 S CB 0.726 64.201 63.200 0.457 0.000 1.028 180 S HN 1.611 nan 8.310 nan 0.000 0.484 181 V N 2.043 122.185 119.914 0.380 0.000 3.102 181 V HA 1.013 5.056 4.120 -0.129 0.000 0.312 181 V C -0.774 175.208 176.094 -0.187 0.000 1.135 181 V CA -0.729 61.667 62.300 0.160 0.000 1.022 181 V CB 1.512 33.480 31.823 0.242 0.000 1.056 181 V HN 0.767 nan 8.190 nan 0.000 0.436 182 V N 1.569 121.234 119.914 -0.414 0.000 2.932 182 V HA 0.774 4.816 4.120 -0.129 0.000 0.307 182 V C -0.177 175.692 176.094 -0.374 0.000 1.147 182 V CA 0.508 62.491 62.300 -0.528 0.000 0.951 182 V CB 2.634 33.890 31.823 -0.945 0.000 1.031 182 V HN 1.482 nan 8.190 nan 0.000 0.426 183 T N 3.642 118.034 114.554 -0.269 0.000 2.829 183 T HA 0.822 5.095 4.350 -0.129 0.000 0.282 183 T C -0.395 174.172 174.700 -0.221 0.000 0.990 183 T CA -0.223 61.756 62.100 -0.201 0.000 1.028 183 T CB 1.352 70.159 68.868 -0.102 0.000 0.951 183 T HN 1.610 nan 8.240 nan 0.000 0.460 184 V N -0.979 118.804 119.914 -0.218 0.000 3.114 184 V HA 0.780 4.823 4.120 -0.129 0.000 0.308 184 V C -3.271 172.766 176.094 -0.095 0.000 1.168 184 V CA -3.307 58.886 62.300 -0.179 0.000 1.015 184 V CB 1.579 33.197 31.823 -0.342 0.000 1.050 184 V HN 0.629 nan 8.190 nan 0.000 0.433 185 P HA 0.253 nan 4.420 nan 0.000 0.267 185 P C 0.825 178.126 177.300 0.000 0.000 1.205 185 P CA 0.375 63.471 63.100 -0.007 0.000 0.765 185 P CB 0.960 32.672 31.700 0.019 0.000 0.828 186 S N 1.789 117.484 115.700 -0.009 0.000 2.419 186 S HA -0.164 4.228 4.470 -0.129 0.000 0.235 186 S C 1.804 176.416 174.600 0.020 0.000 1.019 186 S CA 1.856 60.054 58.200 -0.003 0.000 0.982 186 S CB -0.690 62.504 63.200 -0.009 0.000 0.789 186 S HN 0.662 nan 8.310 nan 0.000 0.490 187 S N 1.747 117.461 115.700 0.024 0.000 2.447 187 S HA -0.061 4.332 4.470 -0.129 0.000 0.233 187 S C 1.788 176.419 174.600 0.051 0.000 1.006 187 S CA 0.979 59.197 58.200 0.031 0.000 0.957 187 S CB -0.490 62.724 63.200 0.023 0.000 0.773 187 S HN 0.613 nan 8.310 nan 0.000 0.507 188 S N 0.556 116.303 115.700 0.078 0.000 2.558 188 S HA 0.264 4.657 4.470 -0.129 0.000 0.217 188 S C 0.386 175.089 174.600 0.172 0.000 0.975 188 S CA -0.443 57.830 58.200 0.121 0.000 0.912 188 S CB -0.597 62.710 63.200 0.179 0.000 0.776 188 S HN 0.273 nan 8.310 nan 0.000 0.526 189 L N 2.917 124.227 121.223 0.145 0.000 2.500 189 L HA 0.478 4.740 4.340 -0.129 0.000 0.272 189 L C 1.493 178.434 176.870 0.118 0.000 1.149 189 L CA 1.402 56.336 54.840 0.157 0.000 0.897 189 L CB -0.226 41.889 42.059 0.093 0.000 1.178 189 L HN 0.510 nan 8.230 nan 0.000 0.473 190 G N 2.433 111.310 108.800 0.128 0.000 2.420 190 G HA2 -0.372 3.511 3.960 -0.129 0.000 0.221 190 G HA3 -0.372 3.511 3.960 -0.129 0.000 0.221 190 G C 1.118 176.047 174.900 0.050 0.000 1.117 190 G CA 0.538 45.688 45.100 0.083 0.000 0.657 190 G HN 0.527 nan 8.290 nan 0.000 0.512 191 T N 0.450 115.032 114.554 0.046 0.000 2.942 191 T HA 0.232 4.504 4.350 -0.129 0.000 0.265 191 T C 1.033 175.724 174.700 -0.014 0.000 1.062 191 T CA 2.062 64.173 62.100 0.018 0.000 1.139 191 T CB -0.135 68.746 68.868 0.022 0.000 0.883 191 T HN 0.549 nan 8.240 nan 0.000 0.468 192 K N 0.654 121.039 120.400 -0.025 0.000 2.267 192 K HA 0.463 4.705 4.320 -0.129 0.000 0.246 192 K C -1.109 175.331 176.600 -0.266 0.000 0.954 192 K CA -0.558 55.627 56.287 -0.169 0.000 0.824 192 K CB 2.009 34.364 32.500 -0.242 0.000 1.167 192 K HN -0.070 nan 8.250 nan 0.000 0.431 193 T N 1.860 116.194 114.554 -0.366 0.000 2.859 193 T HA 0.487 4.760 4.350 -0.129 0.000 0.281 193 T C -1.663 172.781 174.700 -0.426 0.000 1.005 193 T CA -0.339 61.611 62.100 -0.251 0.000 1.025 193 T CB 0.284 69.083 68.868 -0.115 0.000 0.977 193 T HN 0.377 nan 8.240 nan 0.000 0.458 194 Y N 1.846 122.222 120.300 0.127 0.000 2.338 194 Y HA 0.484 4.956 4.550 -0.130 0.000 0.333 194 Y C 0.421 176.492 175.900 0.285 0.000 0.968 194 Y CA -0.789 57.449 58.100 0.231 0.000 1.123 194 Y CB 2.313 40.909 38.460 0.227 0.000 1.165 194 Y HN 0.494 nan 8.280 nan 0.000 0.452 195 T N 2.730 117.519 114.554 0.392 0.000 2.881 195 T HA 0.405 4.677 4.350 -0.129 0.000 0.290 195 T C -0.633 173.995 174.700 -0.120 0.000 1.000 195 T CA -0.754 61.429 62.100 0.138 0.000 0.978 195 T CB 0.438 69.330 68.868 0.040 0.000 0.997 195 T HN 0.776 nan 8.240 nan 0.000 0.443 196 C N 2.927 121.918 119.300 -0.516 0.000 2.401 196 C HA 0.747 5.129 4.460 -0.129 0.000 0.365 196 C C -0.039 174.658 174.990 -0.487 0.000 1.250 196 C CA -1.072 57.346 59.018 -1.000 0.000 2.131 196 C CB -0.986 26.055 27.740 -1.166 0.000 2.445 196 C HN 0.910 nan 8.230 nan 0.000 0.550 197 N N 1.486 119.927 118.700 -0.432 0.000 2.443 197 N HA 0.579 5.241 4.740 -0.129 0.000 0.269 197 N C -1.324 174.049 175.510 -0.229 0.000 0.985 197 N CA -0.528 52.374 53.050 -0.247 0.000 0.921 197 N CB 1.933 40.319 38.487 -0.168 0.000 1.195 197 N HN 0.620 nan 8.380 nan 0.000 0.492 198 V N 1.829 121.629 119.914 -0.190 0.000 2.350 198 V HA 0.300 4.342 4.120 -0.129 0.000 0.285 198 V C -0.545 175.472 176.094 -0.128 0.000 1.014 198 V CA -0.717 61.478 62.300 -0.175 0.000 0.831 198 V CB 1.225 32.932 31.823 -0.194 0.000 1.000 198 V HN 0.673 nan 8.190 nan 0.000 0.433 199 D N 2.836 123.171 120.400 -0.108 0.000 2.168 199 D HA 0.322 4.885 4.640 -0.129 0.000 0.246 199 D C -0.643 175.636 176.300 -0.035 0.000 1.050 199 D CA -0.178 53.780 54.000 -0.069 0.000 0.857 199 D CB 1.669 42.429 40.800 -0.066 0.000 1.169 199 D HN 0.641 nan 8.370 nan 0.000 0.453 200 H N 3.272 122.263 119.070 -0.133 0.000 2.953 200 H HA 0.119 4.600 4.556 -0.124 0.000 0.290 200 H C 0.604 175.884 175.328 -0.080 0.000 1.113 200 H CA -0.482 55.485 56.048 -0.135 0.000 1.454 200 H CB 0.745 30.421 29.762 -0.144 0.000 1.525 200 H HN 0.300 nan 8.280 nan 0.000 0.505 201 K N 2.876 123.111 120.400 -0.275 0.000 2.032 201 K HA -0.088 4.154 4.320 -0.129 0.000 0.209 201 K C -1.001 175.413 176.600 -0.309 0.000 1.048 201 K CA 1.226 57.374 56.287 -0.233 0.000 0.927 201 K CB -0.756 31.645 32.500 -0.164 0.000 0.712 201 K HN 0.462 nan 8.250 nan 0.000 0.441 202 P HA -0.166 nan 4.420 nan 0.000 0.216 202 P C 1.294 178.465 177.300 -0.214 0.000 1.150 202 P CA 1.703 64.579 63.100 -0.374 0.000 0.843 202 P CB -0.001 31.420 31.700 -0.465 0.000 0.787 203 S N -3.192 112.382 115.700 -0.210 0.000 2.556 203 S HA 0.124 4.516 4.470 -0.129 0.000 0.216 203 S C 0.873 175.483 174.600 0.017 0.000 0.970 203 S CA 0.168 58.397 58.200 0.048 0.000 0.912 203 S CB -0.971 62.394 63.200 0.274 0.000 0.790 203 S HN 0.009 nan 8.310 nan 0.000 0.504 204 N N 1.766 120.440 118.700 -0.045 0.000 2.754 204 N HA -0.145 4.518 4.740 -0.129 0.000 0.248 204 N C -0.369 175.139 175.510 -0.004 0.000 1.093 204 N CA 1.186 54.218 53.050 -0.031 0.000 0.699 204 N CB -1.806 36.669 38.487 -0.021 0.000 1.016 204 N HN 0.875 nan 8.380 nan 0.000 0.552 205 T N -2.499 112.066 114.554 0.019 0.000 2.918 205 T HA 0.665 4.937 4.350 -0.129 0.000 0.286 205 T C -0.244 174.454 174.700 -0.004 0.000 1.026 205 T CA -0.867 61.244 62.100 0.019 0.000 1.031 205 T CB 2.793 71.686 68.868 0.043 0.000 1.046 205 T HN 0.337 nan 8.240 nan 0.000 0.479 206 K N 1.443 121.829 120.400 -0.024 0.000 2.507 206 K HA 0.620 4.862 4.320 -0.129 0.000 0.251 206 K C -1.978 174.586 176.600 -0.060 0.000 0.943 206 K CA -0.818 55.441 56.287 -0.047 0.000 0.794 206 K CB 2.086 34.558 32.500 -0.048 0.000 1.188 206 K HN 0.571 nan 8.250 nan 0.000 0.428 207 V N 3.431 123.294 119.914 -0.086 0.000 2.531 207 V HA 0.321 4.363 4.120 -0.129 0.000 0.301 207 V C -0.891 175.133 176.094 -0.115 0.000 1.034 207 V CA -0.956 61.286 62.300 -0.097 0.000 0.865 207 V CB 1.793 33.545 31.823 -0.118 0.000 0.995 207 V HN 0.786 nan 8.190 nan 0.000 0.424 208 D N 3.474 123.816 120.400 -0.097 0.000 2.193 208 D HA 0.601 5.164 4.640 -0.129 0.000 0.249 208 D C -0.321 175.925 176.300 -0.089 0.000 1.034 208 D CA -0.513 53.424 54.000 -0.105 0.000 0.902 208 D CB 2.215 42.968 40.800 -0.077 0.000 1.182 208 D HN 0.436 nan 8.370 nan 0.000 0.436 209 K N 1.341 121.682 120.400 -0.098 0.000 2.613 209 K HA 0.218 4.461 4.320 -0.129 0.000 0.248 209 K C -0.934 175.673 176.600 0.011 0.000 0.959 209 K CA -0.645 55.619 56.287 -0.039 0.000 0.855 209 K CB 1.116 33.592 32.500 -0.041 0.000 1.143 209 K HN 0.263 nan 8.250 nan 0.000 0.437 210 R N 3.405 123.933 120.500 0.046 0.000 2.442 210 R HA 0.297 4.559 4.340 -0.129 0.000 0.291 210 R C -0.946 175.468 176.300 0.191 0.000 1.069 210 R CA -0.328 55.825 56.100 0.089 0.000 1.022 210 R CB 0.564 30.872 30.300 0.014 0.000 0.976 210 R HN 0.390 nan 8.270 nan 0.000 0.443 211 V N 6.657 126.740 119.914 0.281 0.000 2.370 211 V HA 0.340 4.382 4.120 -0.129 0.000 0.279 211 V C -0.210 176.136 176.094 0.419 0.000 1.029 211 V CA -0.414 62.100 62.300 0.357 0.000 0.870 211 V CB 0.885 32.944 31.823 0.394 0.000 0.984 211 V HN 0.948 nan 8.190 nan 0.000 0.451 212 H N 2.387 121.561 119.070 0.174 0.000 2.981 212 H HA 0.448 4.932 4.556 -0.120 0.000 0.327 212 H C -1.458 173.973 175.328 0.172 0.000 1.342 212 H CA -1.130 55.017 56.048 0.166 0.000 1.123 212 H CB 1.378 31.227 29.762 0.145 0.000 1.851 212 H HN 0.630 nan 8.280 nan 0.000 0.531 213 H N 0.531 119.545 119.070 -0.093 0.000 2.594 213 H HA 0.262 4.729 4.556 -0.149 0.000 0.304 213 H C -0.932 174.228 175.328 -0.280 0.000 1.068 213 H CA -0.169 55.771 56.048 -0.180 0.000 1.308 213 H CB 0.120 29.836 29.762 -0.077 0.000 1.409 213 H HN 0.664 nan 8.280 nan 0.000 0.460 214 H N 4.083 122.622 119.070 -0.885 0.000 2.911 214 H HA 0.139 4.614 4.556 -0.135 0.000 0.273 214 H C -0.747 174.150 175.328 -0.718 0.000 1.157 214 H CA -0.449 55.198 56.048 -0.668 0.000 1.402 214 H CB -0.322 29.104 29.762 -0.560 0.000 1.463 214 H HN 0.656 nan 8.280 nan 0.000 0.475 215 H N 3.412 122.050 119.070 -0.721 0.000 2.562 215 H HA 0.175 4.650 4.556 -0.135 0.000 0.314 215 H C -0.073 175.051 175.328 -0.341 0.000 1.079 215 H CA 0.148 55.945 56.048 -0.418 0.000 1.349 215 H CB 0.310 30.033 29.762 -0.066 0.000 1.432 215 H HN 0.881 nan 8.280 nan 0.000 0.479 216 H N 2.720 121.419 119.070 -0.618 0.000 3.058 216 H HA 0.166 4.649 4.556 -0.122 0.000 0.266 216 H C 0.011 175.018 175.328 -0.534 0.000 1.135 216 H CA -0.252 55.489 56.048 -0.512 0.000 1.174 216 H CB 0.757 30.317 29.762 -0.338 0.000 1.581 216 H HN 0.686 nan 8.280 nan 0.000 0.553 217 H N 0.000 118.746 119.070 -0.539 0.000 2.539 217 H HA 0.000 4.475 4.556 -0.136 0.000 0.296 217 H CA 0.000 55.884 56.048 -0.274 0.000 1.023 217 H CB 0.000 29.748 29.762 -0.024 0.000 1.292 217 H HN 0.000 nan 8.280 nan 0.000 0.496