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 1a4k_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLLESGPE LKKPGETVKI ScKASGYTFT NYGMNWVKQA PGKGLKWMGW DATA SEQUENCE INYTGEPTYA DDFKGRFAFS LETSASTAYL QIKNEDTATY FcVQAERLRR DATA SEQUENCE DYWGAGTTVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX 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SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.879 176.000 -0.202 0.000 1.003 1 Q CA 0.000 55.771 55.803 -0.053 0.000 1.022 1 Q CB 0.000 28.706 28.738 -0.053 0.000 1.108 2 V N 0.465 120.232 119.914 -0.246 0.000 2.070 2 V HA -0.357 3.763 4.120 0.000 0.000 0.100 2 V C 0.304 175.776 176.094 -1.036 0.000 0.533 2 V CA 1.730 63.687 62.300 -0.572 0.000 1.406 2 V CB -2.772 28.664 31.823 -0.645 0.000 1.610 2 V HN 0.643 nan 8.190 nan 0.000 0.921 3 Q N 0.917 120.362 119.800 -0.592 0.000 2.283 3 Q HA 0.392 4.732 4.340 0.000 0.000 0.301 3 Q C -0.546 175.311 176.000 -0.237 0.000 1.063 3 Q CA 0.462 56.038 55.803 -0.379 0.000 0.952 3 Q CB 0.550 29.200 28.738 -0.147 0.000 1.166 3 Q HN 0.704 nan 8.270 nan 0.000 0.381 4 L N 4.957 126.154 121.223 -0.043 0.000 2.356 4 L HA 0.443 4.783 4.340 0.000 0.000 0.277 4 L C -0.750 176.161 176.870 0.069 0.000 0.996 4 L CA -0.800 54.063 54.840 0.039 0.000 0.822 4 L CB 1.749 43.901 42.059 0.155 0.000 1.256 4 L HN 0.682 nan 8.230 nan 0.000 0.413 5 L N 4.548 125.786 121.223 0.025 0.000 2.277 5 L HA 0.413 4.753 4.340 0.000 0.000 0.284 5 L C -0.253 176.644 176.870 0.044 0.000 1.028 5 L CA -0.383 54.476 54.840 0.031 0.000 0.835 5 L CB 1.055 43.115 42.059 0.002 0.000 1.215 5 L HN 0.656 nan 8.230 nan 0.000 0.425 6 E N 2.641 122.883 120.200 0.071 0.000 2.283 6 E HA 0.259 4.610 4.350 0.000 0.000 0.271 6 E C -0.074 176.571 176.600 0.075 0.000 1.031 6 E CA -0.379 56.076 56.400 0.092 0.000 0.868 6 E CB 1.655 31.423 29.700 0.113 0.000 1.094 6 E HN 0.619 nan 8.360 nan 0.000 0.401 7 S N 0.292 116.045 115.700 0.088 0.000 2.632 7 S HA 0.465 4.935 4.470 0.000 0.000 0.267 7 S C 0.690 175.321 174.600 0.051 0.000 1.276 7 S CA -0.553 57.688 58.200 0.068 0.000 0.998 7 S CB 1.146 64.396 63.200 0.083 0.000 0.953 7 S HN 0.579 nan 8.310 nan 0.000 0.547 8 G N 0.844 109.663 108.800 0.031 0.000 2.667 8 G HA2 0.443 4.403 3.960 0.000 0.000 0.250 8 G HA3 0.443 4.403 3.960 0.000 0.000 0.250 8 G C -2.455 172.449 174.900 0.007 0.000 1.212 8 G CA -1.313 43.794 45.100 0.013 0.000 0.874 8 G HN 0.678 nan 8.290 nan 0.000 0.561 9 P HA 0.154 nan 4.420 nan 0.000 0.269 9 P C -0.633 176.655 177.300 -0.020 0.000 1.209 9 P CA 0.285 63.373 63.100 -0.020 0.000 0.776 9 P CB 1.100 32.771 31.700 -0.048 0.000 0.876 10 E N 1.645 121.840 120.200 -0.010 0.000 2.248 10 E HA 0.449 4.799 4.350 0.000 0.000 0.267 10 E C -0.877 175.719 176.600 -0.007 0.000 0.877 10 E CA -0.895 55.499 56.400 -0.009 0.000 0.759 10 E CB 2.491 32.189 29.700 -0.004 0.000 1.182 10 E HN 0.407 nan 8.360 nan 0.000 0.418 11 L N 2.808 124.027 121.223 -0.007 0.000 2.362 11 L HA 0.514 4.854 4.340 0.000 0.000 0.275 11 L C -0.967 175.921 176.870 0.030 0.000 0.998 11 L CA -0.402 54.444 54.840 0.011 0.000 0.820 11 L CB 0.922 42.983 42.059 0.002 0.000 1.270 11 L HN 0.415 nan 8.230 nan 0.000 0.415 12 K N 4.111 124.541 120.400 0.049 0.000 2.556 12 K HA 0.449 4.769 4.320 0.000 0.000 0.274 12 K C -1.496 175.137 176.600 0.055 0.000 0.966 12 K CA -1.040 55.270 56.287 0.039 0.000 0.865 12 K CB 2.944 35.452 32.500 0.012 0.000 1.444 12 K HN 0.487 nan 8.250 nan 0.000 0.433 13 K N 1.086 121.510 120.400 0.040 0.000 2.087 13 K HA 0.422 4.742 4.320 0.000 0.000 0.255 13 K C -2.603 174.010 176.600 0.022 0.000 0.988 13 K CA -1.993 54.318 56.287 0.039 0.000 0.915 13 K CB 0.234 32.752 32.500 0.029 0.000 1.043 13 K HN 0.176 nan 8.250 nan 0.000 0.457 14 P HA -0.099 nan 4.420 nan 0.000 0.267 14 P C 0.706 178.001 177.300 -0.008 0.000 1.201 14 P CA 0.971 64.076 63.100 0.008 0.000 0.775 14 P CB 0.292 31.999 31.700 0.011 0.000 0.854 15 G N 0.423 109.210 108.800 -0.022 0.000 2.205 15 G HA2 -0.256 3.704 3.960 0.000 0.000 0.261 15 G HA3 -0.256 3.704 3.960 0.000 0.000 0.261 15 G C 0.330 175.203 174.900 -0.045 0.000 0.980 15 G CA 0.132 45.211 45.100 -0.036 0.000 0.632 15 G HN 0.562 nan 8.290 nan 0.000 0.533 16 E N -0.218 119.958 120.200 -0.040 0.000 3.601 16 E HA 0.614 4.965 4.350 0.000 0.000 0.273 16 E C -0.093 176.465 176.600 -0.071 0.000 1.368 16 E CA 0.134 56.506 56.400 -0.046 0.000 1.286 16 E CB 0.510 30.192 29.700 -0.031 0.000 1.383 16 E HN 0.169 nan 8.360 nan 0.000 0.746 17 T N 0.437 114.946 114.554 -0.075 0.000 2.912 17 T HA 0.448 4.798 4.350 0.000 0.000 0.299 17 T C -0.877 173.766 174.700 -0.095 0.000 1.052 17 T CA -0.747 61.291 62.100 -0.102 0.000 0.996 17 T CB 1.475 70.280 68.868 -0.106 0.000 1.070 17 T HN 0.260 nan 8.240 nan 0.000 0.465 18 V N 1.101 120.942 119.914 -0.121 0.000 2.960 18 V HA 0.825 4.945 4.120 0.000 0.000 0.315 18 V C -0.511 175.506 176.094 -0.128 0.000 1.087 18 V CA -1.176 61.058 62.300 -0.111 0.000 0.982 18 V CB 2.034 33.783 31.823 -0.123 0.000 1.039 18 V HN 0.838 nan 8.190 nan 0.000 0.437 19 K N 2.114 122.458 120.400 -0.093 0.000 2.668 19 K HA 0.662 4.982 4.320 0.000 0.000 0.246 19 K C -1.667 174.929 176.600 -0.007 0.000 0.976 19 K CA -0.367 55.879 56.287 -0.068 0.000 0.902 19 K CB 1.255 33.714 32.500 -0.069 0.000 1.172 19 K HN 0.716 nan 8.250 nan 0.000 0.452 20 I N 2.716 123.261 120.570 -0.043 0.000 2.488 20 I HA 0.363 4.533 4.170 0.000 0.000 0.299 20 I C 0.169 176.374 176.117 0.147 0.000 0.984 20 I CA -0.343 60.969 61.300 0.019 0.000 1.250 20 I CB 1.924 39.886 38.000 -0.064 0.000 1.389 20 I HN 0.693 nan 8.210 nan 0.000 0.488 21 S N 3.789 119.606 115.700 0.196 0.000 2.677 21 S HA 0.758 5.228 4.470 0.000 0.000 0.304 21 S C -0.938 173.748 174.600 0.142 0.000 1.108 21 S CA -0.764 57.511 58.200 0.125 0.000 0.944 21 S CB 2.021 65.289 63.200 0.112 0.000 1.127 21 S HN 0.818 nan 8.310 nan 0.000 0.511 22 c N 1.731 120.347 118.600 0.027 0.000 2.727 22 c HA 0.648 5.218 4.570 0.000 0.000 0.369 22 c C -0.930 173.122 174.090 -0.063 0.000 1.067 22 c CA -0.498 55.847 56.329 0.027 0.000 1.273 22 c CB -0.008 42.517 42.510 0.026 0.000 1.778 22 c HN 1.123 nan 8.230 nan 0.000 0.467 23 K N 4.482 124.845 120.400 -0.062 0.000 2.262 23 K HA 0.717 5.037 4.320 0.000 0.000 0.282 23 K C 0.138 176.691 176.600 -0.079 0.000 1.066 23 K CA 0.046 56.271 56.287 -0.103 0.000 0.901 23 K CB 1.056 33.499 32.500 -0.095 0.000 1.089 23 K HN 0.878 nan 8.250 nan 0.000 0.476 24 A N 3.389 126.165 122.820 -0.073 0.000 2.310 24 A HA 0.349 4.669 4.320 0.000 0.000 0.299 24 A C 0.047 177.585 177.584 -0.076 0.000 1.147 24 A CA -0.467 51.559 52.037 -0.019 0.000 0.818 24 A CB 0.504 19.610 19.000 0.176 0.000 1.096 24 A HN 0.939 nan 8.150 nan 0.000 0.495 25 S N 1.848 117.494 115.700 -0.090 0.000 2.592 25 S HA 0.393 4.863 4.470 0.000 0.000 0.256 25 S C 0.733 175.246 174.600 -0.144 0.000 1.369 25 S CA 0.040 58.162 58.200 -0.129 0.000 0.984 25 S CB 0.045 63.169 63.200 -0.128 0.000 0.919 25 S HN 1.582 nan 8.310 nan 0.000 0.576 26 G N -0.589 108.031 108.800 -0.301 0.000 2.539 26 G HA2 0.407 4.367 3.960 0.000 0.000 0.258 26 G HA3 0.407 4.367 3.960 0.000 0.000 0.258 26 G C -0.574 174.080 174.900 -0.410 0.000 1.202 26 G CA -0.428 44.389 45.100 -0.472 0.000 0.851 26 G HN 1.056 nan 8.290 nan 0.000 0.556 27 Y N -0.963 119.382 120.300 0.074 0.000 4.604 27 Y HA -0.224 4.326 4.550 0.000 0.000 0.230 27 Y C 1.739 177.688 175.900 0.082 0.000 1.066 27 Y CA 0.705 58.844 58.100 0.065 0.000 1.990 27 Y CB -2.138 36.344 38.460 0.036 0.000 1.619 27 Y HN 0.587 nan 8.280 nan 0.000 0.649 28 T N -1.993 112.685 114.554 0.207 0.000 3.057 28 T HA 0.099 4.449 4.350 0.000 0.000 0.254 28 T C 1.336 176.214 174.700 0.297 0.000 0.965 28 T CA 0.373 62.615 62.100 0.235 0.000 0.978 28 T CB -0.258 68.693 68.868 0.138 0.000 1.169 28 T HN 0.114 nan 8.240 nan 0.000 0.489 29 F N 3.334 123.332 119.950 0.082 0.000 2.045 29 F HA -0.185 4.343 4.527 0.000 0.000 0.297 29 F C 2.176 178.044 175.800 0.113 0.000 1.114 29 F CA 2.368 60.413 58.000 0.075 0.000 1.207 29 F CB -0.691 38.332 39.000 0.037 0.000 0.964 29 F HN 0.246 nan 8.300 nan 0.000 0.486 30 T N -3.056 111.529 114.554 0.051 0.000 3.278 30 T HA 0.167 4.517 4.350 0.000 0.000 0.251 30 T C 0.739 175.403 174.700 -0.060 0.000 1.039 30 T CA 0.262 62.331 62.100 -0.051 0.000 0.935 30 T CB -0.949 67.985 68.868 0.110 0.000 1.034 30 T HN 0.351 nan 8.240 nan 0.000 0.575 31 N N -0.060 118.590 118.700 -0.084 0.000 2.187 31 N HA 0.309 5.050 4.740 0.000 0.000 0.212 31 N C -1.289 173.846 175.510 -0.625 0.000 1.152 31 N CA -0.334 52.521 53.050 -0.325 0.000 0.872 31 N CB 0.565 38.833 38.487 -0.365 0.000 1.025 31 N HN 0.365 nan 8.380 nan 0.000 0.514 32 Y N -1.336 118.921 120.300 -0.071 0.000 2.638 32 Y HA 0.509 5.059 4.550 0.000 0.000 0.335 32 Y C 0.185 176.047 175.900 -0.064 0.000 1.155 32 Y CA -1.494 56.561 58.100 -0.075 0.000 1.046 32 Y CB 1.186 39.609 38.460 -0.061 0.000 1.303 32 Y HN -0.218 nan 8.280 nan 0.000 0.460 33 G N 1.017 109.902 108.800 0.142 0.000 2.348 33 G HA2 0.551 4.511 3.960 0.000 0.000 0.312 33 G HA3 0.551 4.511 3.960 0.000 0.000 0.312 33 G C -1.132 173.846 174.900 0.130 0.000 1.126 33 G CA -0.744 44.474 45.100 0.198 0.000 0.865 33 G HN 0.492 nan 8.290 nan 0.000 0.474 34 M N 2.812 122.482 119.600 0.117 0.000 2.077 34 M HA 0.200 4.680 4.480 0.000 0.000 0.348 34 M C 0.085 176.244 176.300 -0.236 0.000 1.252 34 M CA -0.200 55.016 55.300 -0.140 0.000 1.096 34 M CB 0.454 32.928 32.600 -0.210 0.000 1.568 34 M HN 0.454 nan 8.290 nan 0.000 0.456 35 N N 2.629 121.119 118.700 -0.350 0.000 2.466 35 N HA 0.407 5.147 4.740 0.000 0.000 0.294 35 N C -1.717 173.327 175.510 -0.776 0.000 1.129 35 N CA -0.357 52.481 53.050 -0.354 0.000 0.931 35 N CB 1.488 39.962 38.487 -0.022 0.000 1.193 35 N HN 0.537 nan 8.380 nan 0.000 0.500 36 W N 1.169 122.173 121.300 -0.493 0.000 2.538 36 W HA 0.444 5.104 4.660 0.000 0.000 0.322 36 W C -0.281 176.003 176.519 -0.391 0.000 1.028 36 W CA -0.819 56.279 57.345 -0.411 0.000 1.228 36 W CB 1.336 30.509 29.460 -0.477 0.000 1.356 36 W HN 0.064 nan 8.180 nan 0.000 0.452 37 V N 4.039 123.960 119.914 0.012 0.000 2.540 37 V HA 0.574 4.694 4.120 0.000 0.000 0.302 37 V C -0.581 175.606 176.094 0.155 0.000 1.035 37 V CA -1.175 61.142 62.300 0.028 0.000 0.873 37 V CB 1.474 33.293 31.823 -0.008 0.000 0.992 37 V HN 0.518 nan 8.190 nan 0.000 0.428 38 K N 4.772 125.199 120.400 0.046 0.000 2.143 38 K HA 0.532 4.852 4.320 0.000 0.000 0.272 38 K C -0.525 176.081 176.600 0.010 0.000 1.001 38 K CA -0.495 55.734 56.287 -0.096 0.000 0.915 38 K CB 1.262 33.722 32.500 -0.065 0.000 1.047 38 K HN 0.897 nan 8.250 nan 0.000 0.458 39 Q N 3.233 122.974 119.800 -0.098 0.000 2.891 39 Q HA 0.338 4.678 4.340 0.000 0.000 0.242 39 Q C -1.450 174.520 176.000 -0.052 0.000 0.959 39 Q CA -0.570 55.248 55.803 0.025 0.000 0.707 39 Q CB 1.404 30.251 28.738 0.181 0.000 1.283 39 Q HN 0.784 nan 8.270 nan 0.000 0.480 40 A N 3.979 126.789 122.820 -0.016 0.000 2.425 40 A HA 0.445 4.765 4.320 0.000 0.000 0.242 40 A C -2.136 175.461 177.584 0.023 0.000 1.077 40 A CA -1.013 51.024 52.037 0.000 0.000 0.781 40 A CB -0.239 18.789 19.000 0.046 0.000 1.020 40 A HN 0.604 nan 8.150 nan 0.000 0.494 41 P HA 0.011 nan 4.420 nan 0.000 0.255 41 P C 0.817 178.146 177.300 0.047 0.000 1.161 41 P CA 1.986 65.110 63.100 0.041 0.000 0.768 41 P CB -0.243 31.492 31.700 0.059 0.000 0.746 42 G N 1.905 110.731 108.800 0.044 0.000 2.305 42 G HA2 -0.240 3.721 3.960 0.000 0.000 0.287 42 G HA3 -0.240 3.721 3.960 0.000 0.000 0.287 42 G C -0.025 174.903 174.900 0.046 0.000 1.036 42 G CA 0.141 45.267 45.100 0.044 0.000 0.887 42 G HN 0.534 nan 8.290 nan 0.000 0.505 43 K N -0.749 119.681 120.400 0.050 0.000 2.444 43 K HA 0.735 5.055 4.320 0.000 0.000 0.252 43 K C 0.768 177.408 176.600 0.066 0.000 0.993 43 K CA -0.134 56.188 56.287 0.057 0.000 0.847 43 K CB 1.318 33.855 32.500 0.063 0.000 1.340 43 K HN 0.412 nan 8.250 nan 0.000 0.446 44 G N 0.474 109.318 108.800 0.072 0.000 2.599 44 G HA2 0.380 4.340 3.960 0.000 0.000 0.264 44 G HA3 0.380 4.340 3.960 0.000 0.000 0.264 44 G C -0.139 174.829 174.900 0.114 0.000 1.200 44 G CA -0.623 44.526 45.100 0.082 0.000 0.896 44 G HN 0.356 nan 8.290 nan 0.000 0.536 45 L N -0.110 121.191 121.223 0.129 0.000 2.456 45 L HA 0.321 4.661 4.340 0.000 0.000 0.272 45 L C 0.228 177.216 176.870 0.197 0.000 1.189 45 L CA 0.096 55.044 54.840 0.180 0.000 0.846 45 L CB 0.748 42.929 42.059 0.203 0.000 1.111 45 L HN 0.308 nan 8.230 nan 0.000 0.475 46 K N 2.096 122.626 120.400 0.216 0.000 2.578 46 K HA 0.226 4.546 4.320 0.000 0.000 0.250 46 K C -1.343 175.407 176.600 0.250 0.000 0.955 46 K CA -0.398 56.049 56.287 0.267 0.000 0.825 46 K CB 1.197 33.883 32.500 0.310 0.000 1.151 46 K HN 0.350 nan 8.250 nan 0.000 0.432 47 W N 5.695 127.059 121.300 0.106 0.000 2.303 47 W HA 0.099 4.759 4.660 0.000 0.000 0.318 47 W C 0.290 176.818 176.519 0.016 0.000 1.362 47 W CA 0.201 57.572 57.345 0.042 0.000 1.234 47 W CB 0.516 30.041 29.460 0.108 0.000 1.248 47 W HN 0.686 nan 8.180 nan 0.000 0.546 48 M N 5.123 124.325 119.600 -0.663 0.000 2.461 48 M HA 0.299 4.779 4.480 0.000 0.000 0.255 48 M C 1.067 176.983 176.300 -0.640 0.000 1.137 48 M CA 0.952 55.726 55.300 -0.876 0.000 1.086 48 M CB 0.098 32.143 32.600 -0.925 0.000 1.356 48 M HN 0.662 nan 8.290 nan 0.000 0.487 49 G N 0.353 108.206 108.800 -1.579 0.000 2.298 49 G HA2 0.024 3.985 3.960 0.000 0.000 0.309 49 G HA3 0.024 3.985 3.960 0.000 0.000 0.309 49 G C -2.348 172.221 174.900 -0.552 0.000 1.279 49 G CA -0.515 43.774 45.100 -1.352 0.000 1.042 49 G HN 0.400 nan 8.290 nan 0.000 0.480 50 W N -1.342 119.826 121.300 -0.219 0.000 2.959 50 W HA 0.778 5.438 4.660 0.000 0.000 0.358 50 W C -2.014 174.478 176.519 -0.045 0.000 1.228 50 W CA -1.450 55.776 57.345 -0.199 0.000 1.183 50 W CB 0.830 30.333 29.460 0.070 0.000 1.467 50 W HN 1.060 nan 8.180 nan 0.000 0.578 51 I N 2.250 122.766 120.570 -0.089 0.000 2.545 51 I HA 0.329 4.499 4.170 0.000 0.000 0.292 51 I C -0.067 175.964 176.117 -0.144 0.000 1.040 51 I CA -0.490 60.680 61.300 -0.217 0.000 1.068 51 I CB 1.819 39.829 38.000 0.016 0.000 1.251 51 I HN 0.609 nan 8.210 nan 0.000 0.424 52 N N 3.762 122.250 118.700 -0.353 0.000 2.285 52 N HA 0.053 4.793 4.740 0.000 0.000 0.262 52 N C 0.882 176.374 175.510 -0.030 0.000 1.299 52 N CA 0.534 53.523 53.050 -0.101 0.000 0.930 52 N CB 0.301 38.692 38.487 -0.160 0.000 1.157 52 N HN 0.679 nan 8.380 nan 0.000 0.532 53 Y N -1.312 118.912 120.300 -0.128 0.000 2.971 53 Y HA -0.466 4.084 4.550 0.000 0.000 0.501 53 Y C 1.433 177.324 175.900 -0.016 0.000 0.836 53 Y CA 2.874 60.940 58.100 -0.058 0.000 3.259 53 Y CB -1.507 36.934 38.460 -0.031 0.000 0.697 53 Y HN 0.637 nan 8.280 nan 0.000 0.569 54 T N -1.896 112.728 114.554 0.117 0.000 3.023 54 T HA 0.381 4.731 4.350 0.000 0.000 0.249 54 T C 1.546 176.248 174.700 0.004 0.000 1.050 54 T CA 0.945 63.061 62.100 0.027 0.000 1.088 54 T CB 0.212 69.125 68.868 0.075 0.000 0.946 54 T HN 1.153 nan 8.240 nan 0.000 0.480 55 G N 2.174 110.977 108.800 0.005 0.000 2.157 55 G HA2 -0.195 3.765 3.960 0.000 0.000 0.239 55 G HA3 -0.195 3.765 3.960 0.000 0.000 0.239 55 G C -0.236 174.646 174.900 -0.030 0.000 0.982 55 G CA -0.440 44.666 45.100 0.009 0.000 0.650 55 G HN 0.458 nan 8.290 nan 0.000 0.527 56 E N 1.787 121.934 120.200 -0.088 0.000 2.257 56 E HA 0.333 4.683 4.350 0.000 0.000 0.278 56 E C -2.256 174.168 176.600 -0.293 0.000 1.049 56 E CA -1.431 54.880 56.400 -0.147 0.000 0.876 56 E CB 1.676 31.294 29.700 -0.137 0.000 1.035 56 E HN 0.377 nan 8.360 nan 0.000 0.419 57 P HA 0.220 nan 4.420 nan 0.000 0.292 57 P C -0.694 176.276 177.300 -0.549 0.000 1.283 57 P CA -0.555 62.320 63.100 -0.375 0.000 0.835 57 P CB 1.237 32.745 31.700 -0.320 0.000 1.017 58 T N 3.239 117.425 114.554 -0.613 0.000 2.809 58 T HA 0.433 4.783 4.350 0.000 0.000 0.284 58 T C -0.815 173.719 174.700 -0.276 0.000 0.992 58 T CA -0.071 61.810 62.100 -0.364 0.000 0.957 58 T CB 0.124 68.868 68.868 -0.207 0.000 0.942 58 T HN 0.152 nan 8.240 nan 0.000 0.439 59 Y N 1.446 121.781 120.300 0.058 0.000 2.342 59 Y HA 0.631 5.181 4.550 0.000 0.000 0.334 59 Y C 0.689 176.673 175.900 0.139 0.000 1.067 59 Y CA -1.218 56.891 58.100 0.015 0.000 1.128 59 Y CB 0.952 39.343 38.460 -0.115 0.000 1.200 59 Y HN 0.759 nan 8.280 nan 0.000 0.464 60 A N 1.850 124.853 122.820 0.305 0.000 2.445 60 A HA 0.101 4.421 4.320 0.000 0.000 0.242 60 A C 0.866 178.660 177.584 0.351 0.000 1.075 60 A CA -0.358 51.929 52.037 0.416 0.000 0.777 60 A CB 0.180 19.475 19.000 0.491 0.000 1.013 60 A HN 0.875 nan 8.150 nan 0.000 0.493 61 D N 0.530 121.100 120.400 0.283 0.000 2.182 61 D HA -0.112 4.529 4.640 0.000 0.000 0.201 61 D C 0.621 176.964 176.300 0.071 0.000 0.986 61 D CA 1.433 55.533 54.000 0.167 0.000 0.847 61 D CB -0.028 40.856 40.800 0.140 0.000 0.942 61 D HN 0.581 nan 8.370 nan 0.000 0.467 62 D N -0.976 119.443 120.400 0.032 0.000 2.371 62 D HA -0.044 4.596 4.640 0.000 0.000 0.234 62 D C 0.050 175.905 176.300 -0.741 0.000 1.049 62 D CA 0.259 54.086 54.000 -0.287 0.000 0.907 62 D CB -0.082 40.522 40.800 -0.326 0.000 0.891 62 D HN 0.248 nan 8.370 nan 0.000 0.531 63 F N 0.212 120.118 119.950 -0.072 0.000 2.677 63 F HA 0.221 4.748 4.527 0.000 0.000 0.388 63 F C 0.397 176.151 175.800 -0.076 0.000 1.400 63 F CA -0.641 57.209 58.000 -0.251 0.000 1.162 63 F CB 0.659 39.327 39.000 -0.555 0.000 1.135 63 F HN -0.475 nan 8.300 nan 0.000 0.516 64 K N 0.886 121.329 120.400 0.070 0.000 2.263 64 K HA 0.724 5.044 4.320 0.000 0.000 0.272 64 K C 0.679 177.269 176.600 -0.016 0.000 1.033 64 K CA 0.166 56.440 56.287 -0.022 0.000 0.884 64 K CB 1.537 34.035 32.500 -0.004 0.000 1.107 64 K HN 0.472 nan 8.250 nan 0.000 0.460 65 G N 3.308 112.053 108.800 -0.091 0.000 3.826 65 G HA2 -0.195 3.765 3.960 0.000 0.000 0.194 65 G HA3 -0.195 3.765 3.960 0.000 0.000 0.194 65 G C 0.773 175.577 174.900 -0.160 0.000 2.087 65 G CA -0.539 44.503 45.100 -0.096 0.000 1.230 65 G HN 0.485 nan 8.290 nan 0.000 0.393 66 R N -0.052 120.331 120.500 -0.194 0.000 2.290 66 R HA 0.410 4.750 4.340 0.000 0.000 0.197 66 R C -0.029 175.895 176.300 -0.628 0.000 0.913 66 R CA 0.113 55.950 56.100 -0.439 0.000 1.040 66 R CB 0.113 30.073 30.300 -0.567 0.000 0.992 66 R HN 0.285 nan 8.270 nan 0.000 0.500 67 F N 0.707 120.517 119.950 -0.232 0.000 2.399 67 F HA 0.600 5.127 4.527 0.000 0.000 0.334 67 F C 0.271 175.781 175.800 -0.484 0.000 1.097 67 F CA -1.283 56.550 58.000 -0.279 0.000 1.076 67 F CB 1.436 40.328 39.000 -0.179 0.000 1.162 67 F HN -0.161 nan 8.300 nan 0.000 0.495 68 A N 2.885 125.618 122.820 -0.146 0.000 2.437 68 A HA 0.745 5.065 4.320 0.000 0.000 0.293 68 A C -1.720 175.968 177.584 0.174 0.000 1.038 68 A CA -0.561 51.433 52.037 -0.072 0.000 0.708 68 A CB 0.468 19.428 19.000 -0.066 0.000 1.251 68 A HN 0.434 nan 8.150 nan 0.000 0.409 69 F N 1.768 121.906 119.950 0.315 0.000 2.404 69 F HA 0.748 5.275 4.527 0.000 0.000 0.339 69 F C 1.012 176.909 175.800 0.161 0.000 1.105 69 F CA -0.823 57.272 58.000 0.158 0.000 1.087 69 F CB 1.875 40.931 39.000 0.094 0.000 1.143 69 F HN 0.657 nan 8.300 nan 0.000 0.491 70 S N 3.213 119.155 115.700 0.404 0.000 2.651 70 S HA 0.908 5.378 4.470 0.000 0.000 0.279 70 S C -1.367 173.467 174.600 0.389 0.000 1.148 70 S CA -0.872 57.525 58.200 0.329 0.000 0.837 70 S CB 1.926 65.285 63.200 0.265 0.000 1.138 70 S HN 0.538 nan 8.310 nan 0.000 0.478 71 L N 0.582 122.006 121.223 0.334 0.000 2.309 71 L HA 0.694 5.034 4.340 0.000 0.000 0.261 71 L C -0.627 176.447 176.870 0.339 0.000 1.021 71 L CA -0.618 54.420 54.840 0.330 0.000 0.823 71 L CB 2.136 44.370 42.059 0.291 0.000 1.366 71 L HN 0.715 nan 8.230 nan 0.000 0.423 72 E N 0.584 120.948 120.200 0.273 0.000 3.108 72 E HA 0.177 4.527 4.350 0.000 0.000 0.228 72 E C 0.317 176.951 176.600 0.056 0.000 1.176 72 E CA -0.106 56.419 56.400 0.210 0.000 0.881 72 E CB 1.160 31.041 29.700 0.300 0.000 1.354 72 E HN 0.609 nan 8.360 nan 0.000 0.400 73 T N 0.366 114.993 114.554 0.123 0.000 2.592 73 T HA -0.242 4.108 4.350 0.000 0.000 0.267 73 T C 1.764 176.439 174.700 -0.043 0.000 1.060 73 T CA 2.574 64.743 62.100 0.116 0.000 1.167 73 T CB -0.009 68.956 68.868 0.160 0.000 0.863 73 T HN 0.468 nan 8.240 nan 0.000 0.431 74 S N 1.506 117.196 115.700 -0.017 0.000 2.419 74 S HA 0.019 4.490 4.470 0.000 0.000 0.235 74 S C 2.019 176.554 174.600 -0.108 0.000 1.019 74 S CA 0.963 59.138 58.200 -0.042 0.000 0.982 74 S CB -0.344 62.849 63.200 -0.012 0.000 0.789 74 S HN 0.572 nan 8.310 nan 0.000 0.490 75 A N 0.705 123.439 122.820 -0.142 0.000 2.387 75 A HA 0.569 4.890 4.320 0.000 0.000 0.234 75 A C 1.030 178.388 177.584 -0.377 0.000 1.253 75 A CA 0.245 52.172 52.037 -0.184 0.000 0.894 75 A CB -0.471 18.478 19.000 -0.084 0.000 0.963 75 A HN 0.787 nan 8.150 nan 0.000 0.508 76 S N 0.036 115.312 115.700 -0.707 0.000 3.549 76 S HA -0.146 4.324 4.470 0.000 0.000 0.366 76 S C 0.227 174.260 174.600 -0.945 0.000 1.012 76 S CA 1.064 58.341 58.200 -1.539 0.000 1.141 76 S CB -2.390 60.264 63.200 -0.910 0.000 0.910 76 S HN 0.704 nan 8.310 nan 0.000 0.471 77 T N 1.160 115.375 114.554 -0.565 0.000 2.863 77 T HA 0.767 5.117 4.350 0.000 0.000 0.285 77 T C 0.054 174.625 174.700 -0.215 0.000 1.009 77 T CA 0.022 61.928 62.100 -0.324 0.000 0.989 77 T CB 1.964 70.623 68.868 -0.347 0.000 1.004 77 T HN 0.668 nan 8.240 nan 0.000 0.455 78 A N 2.312 125.011 122.820 -0.201 0.000 2.355 78 A HA 0.855 5.175 4.320 0.000 0.000 0.324 78 A C -1.713 175.758 177.584 -0.189 0.000 1.117 78 A CA -0.679 51.348 52.037 -0.017 0.000 0.785 78 A CB 0.829 19.939 19.000 0.183 0.000 1.254 78 A HN 0.787 nan 8.150 nan 0.000 0.453 79 Y N 0.371 120.866 120.300 0.325 0.000 2.446 79 Y HA 0.600 5.150 4.550 0.000 0.000 0.345 79 Y C -0.238 175.661 175.900 -0.001 0.000 0.984 79 Y CA -0.828 57.374 58.100 0.169 0.000 1.058 79 Y CB 2.122 40.634 38.460 0.087 0.000 1.220 79 Y HN 0.607 nan 8.280 nan 0.000 0.455 80 L N 4.028 125.133 121.223 -0.198 0.000 2.343 80 L HA 0.525 4.865 4.340 0.000 0.000 0.278 80 L C -1.275 175.437 176.870 -0.264 0.000 0.996 80 L CA -0.523 53.987 54.840 -0.550 0.000 0.831 80 L CB 1.675 42.807 42.059 -1.546 0.000 1.232 80 L HN 0.846 nan 8.230 nan 0.000 0.413 81 Q N 5.009 124.730 119.800 -0.131 0.000 2.333 81 Q HA 0.654 4.994 4.340 0.000 0.000 0.267 81 Q C -1.318 174.548 176.000 -0.224 0.000 1.012 81 Q CA -0.538 55.172 55.803 -0.155 0.000 0.824 81 Q CB 2.360 31.034 28.738 -0.106 0.000 1.290 81 Q HN 0.766 nan 8.270 nan 0.000 0.449 82 I N 1.848 122.244 120.570 -0.291 0.000 4.371 82 I HA 0.569 4.740 4.170 0.000 0.000 0.216 82 I C -1.063 174.858 176.117 -0.326 0.000 0.978 82 I CA -1.205 59.831 61.300 -0.440 0.000 1.572 82 I CB 1.250 38.983 38.000 -0.445 0.000 1.275 82 I HN 0.910 nan 8.210 nan 0.000 0.399 83 K N -0.338 120.068 120.400 0.011 0.000 10.719 83 K HA -0.071 4.249 4.320 0.000 0.000 1.185 83 K C -0.743 175.895 176.600 0.064 0.000 2.116 83 K CA -0.270 56.035 56.287 0.032 0.000 0.712 83 K CB -1.026 31.491 32.500 0.028 0.000 1.316 83 K HN 0.371 nan 8.250 nan 0.000 0.443 84 N N 0.975 119.714 118.700 0.064 0.000 2.094 84 N HA -0.171 4.569 4.740 0.000 0.000 0.191 84 N C 0.860 176.429 175.510 0.100 0.000 1.023 84 N CA 2.228 55.326 53.050 0.081 0.000 0.857 84 N CB -0.420 38.107 38.487 0.067 0.000 1.013 84 N HN 0.491 nan 8.380 nan 0.000 0.426 85 E N 0.926 121.185 120.200 0.097 0.000 2.273 85 E HA -0.136 4.214 4.350 0.000 0.000 0.198 85 E C 0.887 177.592 176.600 0.175 0.000 1.002 85 E CA 0.835 57.306 56.400 0.118 0.000 0.828 85 E CB -0.276 29.487 29.700 0.106 0.000 0.747 85 E HN 0.405 nan 8.360 nan 0.000 0.491 86 D N -0.133 120.385 120.400 0.196 0.000 2.355 86 D HA -0.020 4.620 4.640 0.000 0.000 0.218 86 D C -0.066 176.410 176.300 0.293 0.000 1.004 86 D CA 0.408 54.589 54.000 0.301 0.000 0.880 86 D CB -0.173 40.772 40.800 0.242 0.000 0.911 86 D HN 0.025 nan 8.370 nan 0.000 0.528 87 T N 1.617 116.283 114.554 0.185 0.000 2.765 87 T HA 0.415 4.765 4.350 0.000 0.000 0.284 87 T C 0.260 175.015 174.700 0.092 0.000 0.946 87 T CA 0.116 62.304 62.100 0.147 0.000 1.185 87 T CB 0.428 69.368 68.868 0.120 0.000 0.887 87 T HN 0.168 nan 8.240 nan 0.000 0.532 88 A N 3.526 126.372 122.820 0.043 0.000 2.410 88 A HA 0.668 4.988 4.320 0.000 0.000 0.300 88 A C -0.534 176.893 177.584 -0.262 0.000 1.077 88 A CA -0.983 50.961 52.037 -0.154 0.000 0.610 88 A CB 0.854 19.663 19.000 -0.319 0.000 1.371 88 A HN 0.494 nan 8.150 nan 0.000 0.510 89 T N 1.111 115.431 114.554 -0.391 0.000 2.771 89 T HA 0.600 4.950 4.350 0.000 0.000 0.281 89 T C -1.498 172.810 174.700 -0.653 0.000 0.982 89 T CA 0.349 62.194 62.100 -0.425 0.000 0.978 89 T CB 0.168 68.751 68.868 -0.474 0.000 0.930 89 T HN 0.336 nan 8.240 nan 0.000 0.447 90 Y N 2.563 122.732 120.300 -0.220 0.000 2.342 90 Y HA 0.496 5.046 4.550 0.000 0.000 0.338 90 Y C -0.218 175.652 175.900 -0.049 0.000 0.965 90 Y CA -1.124 56.942 58.100 -0.057 0.000 1.159 90 Y CB 0.509 39.000 38.460 0.051 0.000 1.157 90 Y HN 0.532 nan 8.280 nan 0.000 0.486 91 F N 2.241 122.346 119.950 0.259 0.000 2.394 91 F HA 0.383 4.910 4.527 0.000 0.000 0.340 91 F C 0.292 176.074 175.800 -0.030 0.000 1.105 91 F CA -1.049 57.038 58.000 0.145 0.000 1.124 91 F CB 0.901 39.990 39.000 0.148 0.000 1.145 91 F HN 0.408 nan 8.300 nan 0.000 0.505 92 c N 5.423 124.015 118.600 -0.013 0.000 2.273 92 c HA 0.867 5.437 4.570 0.000 0.000 0.328 92 c C -0.679 173.145 174.090 -0.443 0.000 1.275 92 c CA -0.405 55.558 56.329 -0.611 0.000 1.704 92 c CB -0.822 41.365 42.510 -0.538 0.000 2.326 92 c HN 0.574 nan 8.230 nan 0.000 0.517 93 V N 7.050 126.589 119.914 -0.625 0.000 2.656 93 V HA 0.450 4.570 4.120 0.000 0.000 0.307 93 V C -0.453 175.396 176.094 -0.408 0.000 1.051 93 V CA -0.495 61.439 62.300 -0.610 0.000 0.893 93 V CB 1.694 32.851 31.823 -1.111 0.000 0.999 93 V HN 0.850 nan 8.190 nan 0.000 0.426 94 Q N 2.304 121.922 119.800 -0.304 0.000 2.274 94 Q HA 0.746 5.086 4.340 0.000 0.000 0.256 94 Q C -0.269 175.625 176.000 -0.177 0.000 0.927 94 Q CA -0.258 55.379 55.803 -0.276 0.000 0.939 94 Q CB 1.971 30.378 28.738 -0.551 0.000 1.201 94 Q HN 0.970 nan 8.270 nan 0.000 0.426 95 A N 2.663 125.485 122.820 0.005 0.000 2.374 95 A HA 0.454 4.774 4.320 0.000 0.000 0.317 95 A C -0.993 176.668 177.584 0.128 0.000 1.094 95 A CA -0.663 51.398 52.037 0.041 0.000 0.765 95 A CB 1.599 20.578 19.000 -0.034 0.000 1.268 95 A HN 0.637 nan 8.150 nan 0.000 0.438 96 E N 1.350 121.592 120.200 0.070 0.000 2.197 96 E HA 0.226 4.576 4.350 0.000 0.000 0.281 96 E C 0.778 177.295 176.600 -0.138 0.000 0.995 96 E CA -0.477 55.925 56.400 0.004 0.000 0.808 96 E CB 1.240 30.958 29.700 0.030 0.000 1.093 96 E HN 0.739 nan 8.360 nan 0.000 0.394 97 R N 3.190 123.593 120.500 -0.162 0.000 2.103 97 R HA -0.192 4.148 4.340 0.000 0.000 0.234 97 R C 1.954 178.157 176.300 -0.161 0.000 1.132 97 R CA 1.447 57.437 56.100 -0.184 0.000 0.925 97 R CB -0.160 30.047 30.300 -0.156 0.000 0.842 97 R HN 0.429 nan 8.270 nan 0.000 0.430 98 L N 0.936 122.081 121.223 -0.130 0.000 2.042 98 L HA -0.181 4.159 4.340 0.000 0.000 0.210 98 L C 2.340 179.141 176.870 -0.115 0.000 1.076 98 L CA 1.818 56.592 54.840 -0.111 0.000 0.749 98 L CB -0.754 41.250 42.059 -0.092 0.000 0.893 98 L HN 0.259 nan 8.230 nan 0.000 0.432 99 R N -1.079 119.351 120.500 -0.118 0.000 2.246 99 R HA 0.149 4.489 4.340 0.000 0.000 0.199 99 R C 0.050 176.244 176.300 -0.176 0.000 0.984 99 R CA -0.220 55.808 56.100 -0.121 0.000 1.015 99 R CB 0.129 30.374 30.300 -0.091 0.000 0.930 99 R HN 0.166 nan 8.270 nan 0.000 0.475 100 R N 1.014 121.379 120.500 -0.224 0.000 2.983 100 R HA -0.187 4.153 4.340 0.000 0.000 0.272 100 R C -1.095 174.936 176.300 -0.449 0.000 0.926 100 R CA 0.513 56.408 56.100 -0.342 0.000 0.667 100 R CB -0.963 29.145 30.300 -0.320 0.000 1.540 100 R HN 0.351 nan 8.270 nan 0.000 0.467 101 D N -1.564 118.896 120.400 0.100 0.000 1.698 101 D HA 0.019 4.659 4.640 0.000 0.000 0.570 101 D C -0.992 175.398 176.300 0.149 0.000 0.983 101 D CA 0.304 54.363 54.000 0.099 0.000 1.141 101 D CB 0.044 40.875 40.800 0.052 0.000 1.773 101 D HN 0.263 nan 8.370 nan 0.000 0.504 102 Y N 0.422 120.658 120.300 -0.106 0.000 2.346 102 Y HA 0.485 5.035 4.550 0.000 0.000 0.332 102 Y C -1.752 174.109 175.900 -0.064 0.000 0.985 102 Y CA -1.066 57.005 58.100 -0.049 0.000 1.112 102 Y CB 0.997 39.340 38.460 -0.195 0.000 1.170 102 Y HN -0.219 nan 8.280 nan 0.000 0.447 103 W N 4.705 125.686 121.300 -0.531 0.000 2.469 103 W HA 0.661 5.322 4.660 0.000 0.000 0.320 103 W C 0.497 176.782 176.519 -0.390 0.000 1.086 103 W CA -0.628 56.484 57.345 -0.389 0.000 1.211 103 W CB 1.535 30.731 29.460 -0.441 0.000 1.298 103 W HN 0.801 nan 8.180 nan 0.000 0.525 104 G N 0.754 109.623 108.800 0.115 0.000 2.580 104 G HA2 0.421 4.381 3.960 0.000 0.000 0.278 104 G HA3 0.421 4.381 3.960 0.000 0.000 0.278 104 G C 0.843 175.903 174.900 0.266 0.000 1.212 104 G CA -0.136 45.075 45.100 0.184 0.000 0.939 104 G HN 0.691 nan 8.290 nan 0.000 0.513 105 A N -1.015 121.932 122.820 0.212 0.000 2.019 105 A HA 0.435 4.755 4.320 0.000 0.000 0.219 105 A C 1.619 179.358 177.584 0.258 0.000 1.164 105 A CA 1.839 53.999 52.037 0.206 0.000 0.644 105 A CB -0.979 18.094 19.000 0.121 0.000 0.805 105 A HN 2.631 nan 8.150 nan 0.000 0.449 106 G N -2.630 106.294 108.800 0.207 0.000 2.895 106 G HA2 0.091 4.051 3.960 0.000 0.000 0.686 106 G HA3 0.091 4.051 3.960 0.000 0.000 0.686 106 G C -0.449 174.406 174.900 -0.074 0.000 1.108 106 G CA -0.300 44.728 45.100 -0.119 0.000 0.761 106 G HN 0.678 nan 8.290 nan 0.000 0.611 107 T N 2.777 117.306 114.554 -0.042 0.000 2.791 107 T HA 0.649 4.999 4.350 0.000 0.000 0.288 107 T C 0.619 175.337 174.700 0.031 0.000 0.999 107 T CA -0.020 62.097 62.100 0.030 0.000 0.952 107 T CB 1.319 70.249 68.868 0.104 0.000 0.938 107 T HN 0.782 nan 8.240 nan 0.000 0.444 108 T N 2.860 117.411 114.554 -0.004 0.000 2.897 108 T HA 0.469 4.819 4.350 0.000 0.000 0.294 108 T C -0.091 174.649 174.700 0.066 0.000 1.004 108 T CA -0.443 61.661 62.100 0.006 0.000 1.106 108 T CB 0.822 69.668 68.868 -0.038 0.000 0.949 108 T HN 0.310 nan 8.240 nan 0.000 0.520 109 V N 3.420 123.408 119.914 0.123 0.000 2.482 109 V HA 0.372 4.492 4.120 0.000 0.000 0.295 109 V C -0.108 176.053 176.094 0.112 0.000 1.026 109 V CA -0.783 61.597 62.300 0.134 0.000 0.856 109 V CB 2.028 33.989 31.823 0.229 0.000 1.001 109 V HN 1.018 nan 8.190 nan 0.000 0.424 110 T N 4.515 119.108 114.554 0.064 0.000 2.758 110 T HA 0.514 4.864 4.350 0.000 0.000 0.285 110 T C -0.268 174.490 174.700 0.097 0.000 0.981 110 T CA -0.405 61.739 62.100 0.073 0.000 0.965 110 T CB 1.550 70.426 68.868 0.013 0.000 0.927 110 T HN 0.297 nan 8.240 nan 0.000 0.448 111 V N 3.890 123.876 119.914 0.119 0.000 2.294 111 V HA 0.694 4.814 4.120 0.000 0.000 0.272 111 V C 0.084 176.260 176.094 0.136 0.000 1.027 111 V CA -0.475 61.890 62.300 0.108 0.000 0.823 111 V CB 0.644 32.520 31.823 0.089 0.000 1.030 111 V HN 0.992 nan 8.190 nan 0.000 0.457 112 S N 3.001 118.795 115.700 0.157 0.000 2.533 112 S HA 0.378 4.848 4.470 0.000 0.000 0.271 112 S C 0.126 174.799 174.600 0.122 0.000 1.143 112 S CA -0.393 57.907 58.200 0.166 0.000 0.891 112 S CB 2.304 65.698 63.200 0.323 0.000 1.105 112 S HN 0.373 nan 8.310 nan 0.000 0.468 113 S N 1.724 117.459 115.700 0.058 0.000 2.660 113 S HA 0.506 4.976 4.470 0.000 0.000 0.227 113 S C 0.698 175.305 174.600 0.010 0.000 0.948 113 S CA 0.219 58.439 58.200 0.033 0.000 0.948 113 S CB -0.794 62.413 63.200 0.010 0.000 0.779 113 S HN 0.932 nan 8.310 nan 0.000 0.487 114 A N 1.071 123.892 122.820 0.002 0.000 2.242 114 A HA 0.801 5.121 4.320 0.000 0.000 0.304 114 A C 0.306 177.937 177.584 0.078 0.000 1.100 114 A CA -0.536 51.447 52.037 -0.090 0.000 0.860 114 A CB 0.652 19.369 19.000 -0.472 0.000 1.168 114 A HN 0.393 nan 8.150 nan 0.000 0.503 115 S N -0.942 114.804 115.700 0.076 0.000 2.689 115 S HA 0.609 5.079 4.470 0.000 0.000 0.306 115 S C -0.231 174.568 174.600 0.331 0.000 1.104 115 S CA -0.660 57.648 58.200 0.180 0.000 0.973 115 S CB 1.259 64.519 63.200 0.100 0.000 1.121 115 S HN 0.715 nan 8.310 nan 0.000 0.523 116 T N 2.711 117.441 114.554 0.294 0.000 2.916 116 T HA 0.280 4.630 4.350 0.000 0.000 0.303 116 T C -0.235 174.639 174.700 0.291 0.000 1.025 116 T CA -0.123 62.181 62.100 0.340 0.000 1.142 116 T CB 0.008 69.013 68.868 0.227 0.000 0.947 116 T HN 0.277 nan 8.240 nan 0.000 0.544 117 K N 2.010 122.612 120.400 0.337 0.000 2.578 117 K HA 0.395 4.715 4.320 0.000 0.000 0.250 117 K C 0.317 176.971 176.600 0.089 0.000 0.955 117 K CA -0.478 55.925 56.287 0.194 0.000 0.825 117 K CB 2.047 34.646 32.500 0.165 0.000 1.151 117 K HN 0.835 nan 8.250 nan 0.000 0.432 118 G N 4.056 112.891 108.800 0.058 0.000 2.594 118 G HA2 0.216 4.176 3.960 0.000 0.000 0.243 118 G HA3 0.216 4.176 3.960 0.000 0.000 0.243 118 G C -2.311 172.530 174.900 -0.098 0.000 1.229 118 G CA -0.485 44.587 45.100 -0.048 0.000 0.843 118 G HN 0.269 nan 8.290 nan 0.000 0.578 119 P HA 0.389 nan 4.420 nan 0.000 0.283 119 P C -0.749 176.456 177.300 -0.157 0.000 1.278 119 P CA -0.628 62.400 63.100 -0.121 0.000 0.834 119 P CB 1.860 33.403 31.700 -0.261 0.000 1.150 120 S N -0.312 115.258 115.700 -0.217 0.000 2.472 120 S HA 0.440 4.910 4.470 0.000 0.000 0.303 120 S C -0.323 173.886 174.600 -0.653 0.000 1.099 120 S CA -0.622 57.315 58.200 -0.437 0.000 1.077 120 S CB 1.012 63.905 63.200 -0.513 0.000 1.031 120 S HN 0.187 nan 8.310 nan 0.000 0.487 121 V N 4.390 123.945 119.914 -0.597 0.000 2.313 121 V HA 0.449 4.569 4.120 0.000 0.000 0.278 121 V C -1.106 174.744 176.094 -0.406 0.000 1.017 121 V CA -0.537 61.498 62.300 -0.442 0.000 0.823 121 V CB -0.258 31.422 31.823 -0.238 0.000 1.010 121 V HN 0.692 nan 8.190 nan 0.000 0.443 122 F N 6.062 126.029 119.950 0.029 0.000 2.422 122 F HA 0.659 5.186 4.527 0.000 0.000 0.333 122 F C -2.021 173.812 175.800 0.055 0.000 1.095 122 F CA -3.188 54.835 58.000 0.038 0.000 1.038 122 F CB 0.948 39.973 39.000 0.041 0.000 1.156 122 F HN 0.279 nan 8.300 nan 0.000 0.483 123 P HA 0.204 nan 4.420 nan 0.000 0.277 123 P C -0.792 176.616 177.300 0.181 0.000 1.240 123 P CA -0.341 62.874 63.100 0.192 0.000 0.798 123 P CB 0.924 32.720 31.700 0.159 0.000 0.979 124 L N 1.740 123.070 121.223 0.179 0.000 2.506 124 L HA 0.407 4.748 4.340 0.000 0.000 0.247 124 L C 0.287 177.218 176.870 0.102 0.000 1.141 124 L CA -1.166 53.756 54.840 0.137 0.000 0.973 124 L CB -0.639 41.511 42.059 0.151 0.000 1.319 124 L HN 0.410 nan 8.230 nan 0.000 0.455 125 A N 5.021 127.891 122.820 0.084 0.000 2.580 125 A HA 0.274 4.594 4.320 0.000 0.000 0.244 125 A C -1.652 175.951 177.584 0.031 0.000 1.045 125 A CA -0.409 51.665 52.037 0.061 0.000 0.761 125 A CB -0.597 18.435 19.000 0.052 0.000 0.962 125 A HN 0.505 nan 8.150 nan 0.000 0.512 126 P HA 0.166 nan 4.420 nan 0.000 0.249 126 P C -0.688 176.608 177.300 -0.008 0.000 1.737 126 P CA 0.211 63.298 63.100 -0.021 0.000 1.128 126 P CB -0.815 30.854 31.700 -0.052 0.000 1.942 127 S N 0.346 116.044 115.700 -0.002 0.000 3.098 127 S HA -0.130 4.340 4.470 0.000 0.000 0.805 127 S C 1.191 175.796 174.600 0.008 0.000 0.883 127 S CA 0.370 58.570 58.200 0.001 0.000 1.384 127 S CB -1.784 61.413 63.200 -0.006 0.000 1.040 127 S HN 0.697 nan 8.310 nan 0.000 0.525 128 S N 1.849 117.555 115.700 0.010 0.000 2.481 128 S HA 0.023 4.494 4.470 0.000 0.000 0.231 128 S C 0.965 175.571 174.600 0.010 0.000 0.996 128 S CA 0.846 59.053 58.200 0.013 0.000 0.942 128 S CB -0.068 63.139 63.200 0.012 0.000 0.768 128 S HN 0.789 nan 8.310 nan 0.000 0.520 129 K N -0.126 120.278 120.400 0.007 0.000 2.554 129 K HA 0.263 4.583 4.320 0.000 0.000 0.211 129 K C -0.087 176.516 176.600 0.005 0.000 1.226 129 K CA 0.043 56.334 56.287 0.006 0.000 1.025 129 K CB 0.953 33.456 32.500 0.005 0.000 1.021 129 K HN 0.159 nan 8.250 nan 0.000 0.600 130 S N 1.652 117.354 115.700 0.003 0.000 2.475 130 S HA 0.159 4.629 4.470 0.000 0.000 0.249 130 S C 0.134 174.734 174.600 -0.000 0.000 1.298 130 S CA -0.480 57.720 58.200 0.000 0.000 1.125 130 S CB 0.277 63.475 63.200 -0.003 0.000 1.054 130 S HN 0.141 nan 8.310 nan 0.000 0.484 131 T N 1.673 116.229 114.554 0.004 0.000 3.163 131 T HA 0.284 4.634 4.350 0.000 0.000 0.252 131 T C 0.074 174.777 174.700 0.005 0.000 1.056 131 T CA -0.078 62.026 62.100 0.007 0.000 0.947 131 T CB 0.162 69.038 68.868 0.014 0.000 1.016 131 T HN 0.383 nan 8.240 nan 0.000 0.554 132 S N 0.494 116.194 115.700 0.001 0.000 2.546 132 S HA 0.653 5.123 4.470 0.000 0.000 0.272 132 S C -0.068 174.529 174.600 -0.005 0.000 1.140 132 S CA -0.605 57.595 58.200 -0.000 0.000 0.920 132 S CB 1.883 65.085 63.200 0.003 0.000 1.083 132 S HN 0.470 nan 8.310 nan 0.000 0.476 133 G N 1.475 110.271 108.800 -0.007 0.000 2.525 133 G HA2 0.480 4.440 3.960 0.000 0.000 0.234 133 G HA3 0.480 4.440 3.960 0.000 0.000 0.234 133 G C 0.624 175.516 174.900 -0.014 0.000 3.352 133 G CA 0.204 45.298 45.100 -0.010 0.000 0.863 133 G HN 1.505 nan 8.290 nan 0.000 0.529 134 G N 0.706 109.499 108.800 -0.012 0.000 3.024 134 G HA2 -0.015 3.945 3.960 0.000 0.000 0.339 134 G HA3 -0.015 3.945 3.960 0.000 0.000 0.339 134 G C 0.788 175.673 174.900 -0.025 0.000 1.200 134 G CA 1.473 46.563 45.100 -0.016 0.000 0.968 134 G HN 2.257 nan 8.290 nan 0.000 0.593 135 T N -0.531 114.002 114.554 -0.035 0.000 2.855 135 T HA 0.876 5.226 4.350 0.000 0.000 0.281 135 T C 0.107 174.771 174.700 -0.060 0.000 1.007 135 T CA 0.508 62.575 62.100 -0.054 0.000 1.009 135 T CB 2.068 70.898 68.868 -0.063 0.000 0.983 135 T HN 1.885 nan 8.240 nan 0.000 0.455 136 A N 1.486 124.255 122.820 -0.084 0.000 2.373 136 A HA 0.979 5.299 4.320 0.000 0.000 0.291 136 A C 1.162 178.682 177.584 -0.107 0.000 1.171 136 A CA -0.458 51.529 52.037 -0.083 0.000 0.922 136 A CB 0.286 19.239 19.000 -0.079 0.000 1.400 136 A HN 1.183 nan 8.150 nan 0.000 0.474 137 A N -0.926 121.842 122.820 -0.087 0.000 2.877 137 A HA 0.471 4.791 4.320 0.000 0.000 0.167 137 A C 0.789 178.287 177.584 -0.143 0.000 1.210 137 A CA 1.175 53.163 52.037 -0.082 0.000 0.889 137 A CB -1.025 17.950 19.000 -0.043 0.000 0.935 137 A HN 2.108 nan 8.150 nan 0.000 0.544 138 L N -2.910 118.239 121.223 -0.123 0.000 2.263 138 L HA 0.092 4.432 4.340 0.000 0.000 0.574 138 L C -0.184 176.593 176.870 -0.156 0.000 1.000 138 L CA 0.033 54.762 54.840 -0.185 0.000 1.256 138 L CB -0.919 40.893 42.059 -0.412 0.000 1.933 138 L HN 1.530 nan 8.230 nan 0.000 0.985 139 G N 2.735 111.562 108.800 0.045 0.000 2.619 139 G HA2 0.700 4.660 3.960 0.000 0.000 0.305 139 G HA3 0.700 4.660 3.960 0.000 0.000 0.305 139 G C -1.760 173.434 174.900 0.489 0.000 1.330 139 G CA 0.054 45.298 45.100 0.240 0.000 0.789 139 G HN 0.688 nan 8.290 nan 0.000 0.487 140 c N -0.321 118.564 118.600 0.476 0.000 2.642 140 c HA 0.620 5.191 4.570 0.000 0.000 0.344 140 c C -0.889 173.324 174.090 0.205 0.000 1.110 140 c CA -0.591 55.913 56.329 0.291 0.000 1.298 140 c CB 0.508 43.087 42.510 0.115 0.000 1.827 140 c HN 0.808 nan 8.230 nan 0.000 0.467 141 L N 5.874 127.199 121.223 0.170 0.000 2.277 141 L HA 0.736 5.076 4.340 0.000 0.000 0.284 141 L C -0.402 176.520 176.870 0.088 0.000 1.028 141 L CA 0.140 55.081 54.840 0.167 0.000 0.835 141 L CB 1.152 43.346 42.059 0.225 0.000 1.215 141 L HN 0.504 nan 8.230 nan 0.000 0.425 142 V N 7.087 127.043 119.914 0.069 0.000 2.347 142 V HA 0.636 4.756 4.120 0.000 0.000 0.280 142 V C -0.427 175.761 176.094 0.157 0.000 1.021 142 V CA -0.225 62.074 62.300 -0.002 0.000 0.847 142 V CB 0.962 32.737 31.823 -0.080 0.000 0.990 142 V HN 0.970 nan 8.190 nan 0.000 0.444 143 K N 3.683 124.165 120.400 0.135 0.000 2.466 143 K HA 0.579 4.900 4.320 0.000 0.000 0.260 143 K C -0.940 175.792 176.600 0.220 0.000 1.011 143 K CA -0.650 55.782 56.287 0.242 0.000 0.871 143 K CB 1.696 34.317 32.500 0.201 0.000 1.404 143 K HN 0.397 nan 8.250 nan 0.000 0.450 144 D N 0.857 121.343 120.400 0.143 0.000 2.956 144 D HA -0.178 4.462 4.640 0.000 0.000 0.240 144 D C -1.237 175.140 176.300 0.128 0.000 1.141 144 D CA 1.516 55.560 54.000 0.073 0.000 0.820 144 D CB -1.353 39.495 40.800 0.080 0.000 0.988 144 D HN 0.573 nan 8.370 nan 0.000 0.417 145 Y N -1.413 118.914 120.300 0.045 0.000 2.634 145 Y HA 0.828 5.378 4.550 0.000 0.000 0.340 145 Y C -1.034 175.020 175.900 0.256 0.000 1.058 145 Y CA -1.808 56.281 58.100 -0.018 0.000 1.081 145 Y CB 1.618 39.894 38.460 -0.305 0.000 1.295 145 Y HN -0.017 nan 8.280 nan 0.000 0.487 146 F N 2.023 122.121 119.950 0.247 0.000 2.680 146 F HA 0.624 5.151 4.527 0.000 0.000 0.315 146 F C -3.210 172.856 175.800 0.442 0.000 1.099 146 F CA -1.690 56.515 58.000 0.342 0.000 1.033 146 F CB 1.988 41.083 39.000 0.158 0.000 1.285 146 F HN 0.433 nan 8.300 nan 0.000 0.457 147 P HA 0.336 nan 4.420 nan 0.000 0.336 147 P C -1.023 176.291 177.300 0.023 0.000 1.288 147 P CA -0.232 62.433 63.100 -0.725 0.000 0.766 147 P CB 1.033 32.009 31.700 -1.207 0.000 1.461 148 E N -0.038 120.045 120.200 -0.195 0.000 2.371 148 E HA 0.271 4.621 4.350 0.000 0.000 0.257 148 E C -1.830 174.715 176.600 -0.093 0.000 1.134 148 E CA -1.100 55.227 56.400 -0.122 0.000 0.919 148 E CB -0.233 29.226 29.700 -0.401 0.000 1.025 148 E HN 0.443 nan 8.360 nan 0.000 0.438 149 P HA 0.378 nan 4.420 nan 0.000 0.301 149 P C -1.332 175.977 177.300 0.014 0.000 1.300 149 P CA -0.631 62.472 63.100 0.005 0.000 0.884 149 P CB 1.400 33.074 31.700 -0.043 0.000 1.328 150 V N -0.213 119.678 119.914 -0.039 0.000 2.823 150 V HA 0.589 4.709 4.120 0.000 0.000 0.312 150 V C -0.457 175.583 176.094 -0.091 0.000 1.072 150 V CA -0.392 61.824 62.300 -0.140 0.000 0.937 150 V CB 2.112 33.671 31.823 -0.440 0.000 1.013 150 V HN 0.892 nan 8.190 nan 0.000 0.430 151 T N 2.584 117.083 114.554 -0.091 0.000 2.823 151 T HA 0.800 5.150 4.350 0.000 0.000 0.279 151 T C -0.961 173.687 174.700 -0.087 0.000 0.998 151 T CA -0.675 61.385 62.100 -0.067 0.000 0.994 151 T CB 1.530 70.365 68.868 -0.056 0.000 0.960 151 T HN 0.448 nan 8.240 nan 0.000 0.448 152 V N 3.277 123.152 119.914 -0.066 0.000 2.482 152 V HA 0.694 4.814 4.120 0.000 0.000 0.295 152 V C -0.034 176.013 176.094 -0.077 0.000 1.026 152 V CA -0.720 61.513 62.300 -0.111 0.000 0.856 152 V CB 1.584 33.352 31.823 -0.093 0.000 1.001 152 V HN 1.256 nan 8.190 nan 0.000 0.424 153 S N 3.240 118.856 115.700 -0.141 0.000 2.600 153 S HA 0.803 5.273 4.470 0.000 0.000 0.300 153 S C -1.574 172.938 174.600 -0.146 0.000 1.087 153 S CA -0.758 57.421 58.200 -0.036 0.000 0.965 153 S CB 1.804 65.002 63.200 -0.004 0.000 1.089 153 S HN 0.499 nan 8.310 nan 0.000 0.496 154 W N 1.121 122.442 121.300 0.034 0.000 2.417 154 W HA 0.561 5.221 4.660 0.000 0.000 0.315 154 W C 0.333 176.884 176.519 0.053 0.000 1.045 154 W CA -0.173 57.206 57.345 0.056 0.000 1.221 154 W CB 0.477 29.984 29.460 0.078 0.000 1.309 154 W HN 0.996 nan 8.180 nan 0.000 0.453 155 N N 2.840 121.678 118.700 0.230 0.000 2.756 155 N HA -0.250 4.490 4.740 0.000 0.000 0.248 155 N C -0.012 175.544 175.510 0.077 0.000 1.062 155 N CA 0.736 53.870 53.050 0.140 0.000 0.696 155 N CB -0.823 37.759 38.487 0.157 0.000 0.946 155 N HN 0.533 nan 8.380 nan 0.000 0.548 156 S N -2.202 113.522 115.700 0.039 0.000 3.641 156 S HA -0.189 4.281 4.470 0.000 0.000 0.346 156 S C 1.335 175.955 174.600 0.034 0.000 1.074 156 S CA 1.611 59.822 58.200 0.018 0.000 1.026 156 S CB -1.647 61.558 63.200 0.009 0.000 0.908 156 S HN 1.285 nan 8.310 nan 0.000 0.479 157 G N -0.532 108.305 108.800 0.060 0.000 2.175 157 G HA2 -0.121 3.839 3.960 0.000 0.000 0.244 157 G HA3 -0.121 3.839 3.960 0.000 0.000 0.244 157 G C 0.919 175.862 174.900 0.072 0.000 0.982 157 G CA 0.919 46.057 45.100 0.063 0.000 0.641 157 G HN 1.690 nan 8.290 nan 0.000 0.527 158 A N -0.450 122.417 122.820 0.079 0.000 1.930 158 A HA 0.472 4.792 4.320 0.000 0.000 0.217 158 A C 1.339 178.977 177.584 0.090 0.000 1.175 158 A CA 1.297 53.376 52.037 0.070 0.000 0.627 158 A CB -0.009 19.027 19.000 0.060 0.000 0.815 158 A HN 0.858 nan 8.150 nan 0.000 0.443 159 L N -0.019 121.290 121.223 0.144 0.000 2.264 159 L HA 0.326 4.666 4.340 0.000 0.000 0.289 159 L C 0.583 177.528 176.870 0.125 0.000 1.044 159 L CA -0.137 54.790 54.840 0.145 0.000 0.807 159 L CB 1.670 43.862 42.059 0.222 0.000 1.192 159 L HN 0.221 nan 8.230 nan 0.000 0.425 160 T N -0.042 114.551 114.554 0.065 0.000 3.028 160 T HA 0.047 4.398 4.350 0.000 0.000 0.262 160 T C 0.516 175.220 174.700 0.006 0.000 0.916 160 T CA -0.076 62.054 62.100 0.050 0.000 0.873 160 T CB 0.516 69.410 68.868 0.043 0.000 1.232 160 T HN 0.410 nan 8.240 nan 0.000 0.529 161 S N 0.486 116.177 115.700 -0.015 0.000 2.545 161 S HA 0.464 4.934 4.470 0.000 0.000 0.275 161 S C 1.501 176.030 174.600 -0.118 0.000 1.299 161 S CA 0.711 58.879 58.200 -0.053 0.000 1.048 161 S CB 0.529 63.706 63.200 -0.038 0.000 0.938 161 S HN 0.694 nan 8.310 nan 0.000 0.496 162 G N 2.838 111.535 108.800 -0.171 0.000 2.353 162 G HA2 -0.280 3.680 3.960 0.000 0.000 0.258 162 G HA3 -0.280 3.680 3.960 0.000 0.000 0.258 162 G C 0.304 174.988 174.900 -0.359 0.000 1.013 162 G CA 0.380 45.310 45.100 -0.285 0.000 0.622 162 G HN 0.883 nan 8.290 nan 0.000 0.535 163 V N 1.145 120.925 119.914 -0.223 0.000 2.617 163 V HA 0.263 4.383 4.120 0.000 0.000 0.304 163 V C 0.591 176.685 176.094 -0.001 0.000 1.040 163 V CA 0.786 63.003 62.300 -0.138 0.000 1.149 163 V CB 0.537 32.364 31.823 0.007 0.000 0.914 163 V HN 0.466 nan 8.190 nan 0.000 0.487 164 H N 2.049 121.062 119.070 -0.095 0.000 3.036 164 H HA 0.263 4.820 4.556 0.000 0.000 0.295 164 H C -0.373 174.804 175.328 -0.250 0.000 1.124 164 H CA -0.658 55.263 56.048 -0.212 0.000 1.507 164 H CB 1.215 30.805 29.762 -0.286 0.000 1.591 164 H HN 0.668 nan 8.280 nan 0.000 0.510 165 T N 3.963 118.475 114.554 -0.070 0.000 2.780 165 T HA 0.180 4.530 4.350 0.000 0.000 0.294 165 T C 0.035 174.620 174.700 -0.191 0.000 0.949 165 T CA -0.209 61.885 62.100 -0.010 0.000 1.074 165 T CB 0.358 69.268 68.868 0.070 0.000 0.910 165 T HN 0.182 nan 8.240 nan 0.000 0.501 166 F N 3.435 123.437 119.950 0.086 0.000 2.378 166 F HA 0.419 4.947 4.527 0.000 0.000 0.325 166 F C -1.693 174.144 175.800 0.062 0.000 1.097 166 F CA -2.508 55.526 58.000 0.057 0.000 1.079 166 F CB 0.284 39.324 39.000 0.068 0.000 1.240 166 F HN 0.341 nan 8.300 nan 0.000 0.519 167 P HA 0.162 nan 4.420 nan 0.000 0.268 167 P C -0.805 176.609 177.300 0.189 0.000 1.204 167 P CA -0.318 62.880 63.100 0.165 0.000 0.768 167 P CB 0.347 32.128 31.700 0.134 0.000 0.842 168 A N 2.996 125.914 122.820 0.163 0.000 2.448 168 A HA 0.305 4.625 4.320 0.000 0.000 0.239 168 A C -0.094 177.619 177.584 0.216 0.000 1.080 168 A CA 0.070 52.232 52.037 0.208 0.000 0.779 168 A CB 0.118 19.213 19.000 0.159 0.000 1.026 168 A HN 0.430 nan 8.150 nan 0.000 0.499 169 V N 1.926 121.980 119.914 0.234 0.000 2.638 169 V HA 0.409 4.530 4.120 0.000 0.000 0.306 169 V C -0.836 175.343 176.094 0.142 0.000 1.052 169 V CA -0.618 61.784 62.300 0.170 0.000 0.885 169 V CB 1.710 33.591 31.823 0.097 0.000 0.999 169 V HN 0.871 nan 8.190 nan 0.000 0.424 170 L N 6.287 127.546 121.223 0.060 0.000 2.278 170 L HA 0.465 4.805 4.340 0.000 0.000 0.287 170 L C 0.340 177.122 176.870 -0.147 0.000 1.072 170 L CA 0.582 55.299 54.840 -0.205 0.000 0.819 170 L CB 1.001 42.908 42.059 -0.253 0.000 1.176 170 L HN 0.710 nan 8.230 nan 0.000 0.435 171 Q N 2.098 121.794 119.800 -0.173 0.000 2.382 171 Q HA 0.163 4.503 4.340 0.000 0.000 0.229 171 Q C 1.350 177.278 176.000 -0.119 0.000 1.006 171 Q CA 0.351 56.088 55.803 -0.110 0.000 0.916 171 Q CB 0.761 29.445 28.738 -0.089 0.000 1.235 171 Q HN 0.840 nan 8.270 nan 0.000 0.512 172 S N -0.423 115.229 115.700 -0.080 0.000 2.440 172 S HA -0.197 4.274 4.470 0.000 0.000 0.238 172 S C 1.762 176.307 174.600 -0.092 0.000 1.010 172 S CA 1.349 59.504 58.200 -0.075 0.000 0.972 172 S CB -0.414 62.755 63.200 -0.051 0.000 0.774 172 S HN 0.676 nan 8.310 nan 0.000 0.501 173 S N 0.834 116.475 115.700 -0.099 0.000 2.474 173 S HA 0.320 4.790 4.470 0.000 0.000 0.235 173 S C 1.783 176.288 174.600 -0.158 0.000 0.997 173 S CA 0.681 58.817 58.200 -0.107 0.000 0.949 173 S CB -0.917 62.230 63.200 -0.088 0.000 0.766 173 S HN 1.515 nan 8.310 nan 0.000 0.517 174 G N -0.016 108.663 108.800 -0.201 0.000 2.175 174 G HA2 -0.172 3.788 3.960 0.000 0.000 0.244 174 G HA3 -0.172 3.788 3.960 0.000 0.000 0.244 174 G C -0.243 174.446 174.900 -0.353 0.000 0.982 174 G CA 0.136 45.070 45.100 -0.277 0.000 0.641 174 G HN 0.427 nan 8.290 nan 0.000 0.527 175 L N -0.021 121.028 121.223 -0.289 0.000 2.375 175 L HA 0.788 5.128 4.340 0.000 0.000 0.268 175 L C 0.456 177.077 176.870 -0.416 0.000 1.058 175 L CA -1.729 52.962 54.840 -0.248 0.000 0.803 175 L CB 0.670 42.654 42.059 -0.126 0.000 1.212 175 L HN 0.123 nan 8.230 nan 0.000 0.451 176 Y N -0.137 119.930 120.300 -0.388 0.000 2.432 176 Y HA 0.621 5.172 4.550 0.000 0.000 0.322 176 Y C 0.496 176.073 175.900 -0.538 0.000 1.246 176 Y CA -0.087 57.670 58.100 -0.573 0.000 1.268 176 Y CB 1.829 39.721 38.460 -0.947 0.000 1.276 176 Y HN 0.511 nan 8.280 nan 0.000 0.499 177 S N 1.717 117.416 115.700 -0.001 0.000 2.533 177 S HA 0.784 5.254 4.470 0.000 0.000 0.271 177 S C -1.926 172.826 174.600 0.253 0.000 1.143 177 S CA -0.602 57.700 58.200 0.170 0.000 0.891 177 S CB 0.672 63.933 63.200 0.101 0.000 1.105 177 S HN 0.625 nan 8.310 nan 0.000 0.468 178 L N 1.473 122.877 121.223 0.300 0.000 2.671 178 L HA 0.984 5.324 4.340 0.000 0.000 0.259 178 L C -1.238 175.770 176.870 0.229 0.000 1.021 178 L CA -0.446 54.549 54.840 0.259 0.000 0.871 178 L CB 1.683 43.916 42.059 0.290 0.000 1.472 178 L HN 0.557 nan 8.230 nan 0.000 0.410 179 S N -0.042 115.815 115.700 0.261 0.000 2.548 179 S HA 0.829 5.299 4.470 0.000 0.000 0.286 179 S C -0.746 174.101 174.600 0.412 0.000 1.098 179 S CA -0.616 57.753 58.200 0.281 0.000 0.930 179 S CB 1.544 64.865 63.200 0.203 0.000 1.070 179 S HN 0.896 nan 8.310 nan 0.000 0.480 180 S N 1.473 117.405 115.700 0.385 0.000 2.707 180 S HA 0.619 5.089 4.470 0.000 0.000 0.312 180 S C -0.478 174.430 174.600 0.513 0.000 1.116 180 S CA -0.623 57.848 58.200 0.452 0.000 1.078 180 S CB 0.053 63.520 63.200 0.444 0.000 0.997 180 S HN 1.088 nan 8.310 nan 0.000 0.477 181 V N 2.926 123.054 119.914 0.357 0.000 2.732 181 V HA 0.929 5.050 4.120 0.000 0.000 0.310 181 V C -0.599 175.411 176.094 -0.140 0.000 1.053 181 V CA -0.650 61.733 62.300 0.138 0.000 0.957 181 V CB 1.641 33.577 31.823 0.188 0.000 1.018 181 V HN 0.493 nan 8.190 nan 0.000 0.452 182 V N 2.050 121.706 119.914 -0.430 0.000 2.588 182 V HA 0.463 4.583 4.120 0.000 0.000 0.304 182 V C 0.233 176.078 176.094 -0.416 0.000 1.042 182 V CA -0.253 61.711 62.300 -0.560 0.000 0.877 182 V CB 1.973 33.185 31.823 -1.017 0.000 0.996 182 V HN 1.050 nan 8.190 nan 0.000 0.425 183 T N 4.769 119.130 114.554 -0.322 0.000 2.743 183 T HA 0.616 4.966 4.350 0.000 0.000 0.293 183 T C -0.304 174.250 174.700 -0.244 0.000 0.945 183 T CA -0.147 61.806 62.100 -0.246 0.000 1.030 183 T CB 0.812 69.563 68.868 -0.195 0.000 0.912 183 T HN 0.779 nan 8.240 nan 0.000 0.483 184 V N 2.869 122.639 119.914 -0.239 0.000 3.130 184 V HA 0.819 4.940 4.120 0.000 0.000 0.310 184 V C -3.054 172.970 176.094 -0.117 0.000 1.158 184 V CA -3.235 58.949 62.300 -0.193 0.000 1.029 184 V CB 1.978 33.594 31.823 -0.345 0.000 1.057 184 V HN 0.478 nan 8.190 nan 0.000 0.436 185 P HA 0.371 nan 4.420 nan 0.000 0.287 185 P C 0.686 177.981 177.300 -0.008 0.000 1.281 185 P CA -0.013 63.073 63.100 -0.024 0.000 0.781 185 P CB 1.413 33.111 31.700 -0.002 0.000 0.903 186 S N 1.843 117.533 115.700 -0.017 0.000 2.444 186 S HA -0.195 4.275 4.470 0.000 0.000 0.244 186 S C 1.749 176.360 174.600 0.018 0.000 1.025 186 S CA 2.004 60.201 58.200 -0.005 0.000 0.995 186 S CB -0.743 62.452 63.200 -0.009 0.000 0.781 186 S HN 0.702 nan 8.310 nan 0.000 0.496 187 S N 1.443 117.156 115.700 0.021 0.000 2.461 187 S HA -0.045 4.425 4.470 0.000 0.000 0.228 187 S C 1.893 176.522 174.600 0.049 0.000 1.005 187 S CA 0.879 59.096 58.200 0.028 0.000 0.942 187 S CB -0.462 62.750 63.200 0.020 0.000 0.776 187 S HN 0.618 nan 8.310 nan 0.000 0.514 188 S N 2.125 117.871 115.700 0.077 0.000 2.453 188 S HA 0.171 4.641 4.470 0.000 0.000 0.231 188 S C 0.809 175.518 174.600 0.181 0.000 1.005 188 S CA -0.150 58.130 58.200 0.133 0.000 0.949 188 S CB -0.972 62.364 63.200 0.227 0.000 0.774 188 S HN 0.554 nan 8.310 nan 0.000 0.510 189 L N 2.424 123.737 121.223 0.150 0.000 2.500 189 L HA 0.438 4.778 4.340 0.000 0.000 0.272 189 L C 1.613 178.541 176.870 0.096 0.000 1.149 189 L CA 0.459 55.386 54.840 0.146 0.000 0.897 189 L CB -0.526 41.579 42.059 0.078 0.000 1.178 189 L HN 0.577 nan 8.230 nan 0.000 0.473 190 G N 2.387 111.244 108.800 0.095 0.000 3.047 190 G HA2 -0.333 3.627 3.960 0.000 0.000 0.203 190 G HA3 -0.333 3.627 3.960 0.000 0.000 0.203 190 G C 0.879 175.797 174.900 0.030 0.000 1.444 190 G CA 0.232 45.364 45.100 0.054 0.000 1.020 190 G HN 0.534 nan 8.290 nan 0.000 0.563 191 T N 0.421 114.990 114.554 0.024 0.000 2.668 191 T HA 0.176 4.526 4.350 0.000 0.000 0.262 191 T C 1.214 175.889 174.700 -0.041 0.000 1.045 191 T CA 1.713 63.812 62.100 -0.002 0.000 1.152 191 T CB -0.226 68.643 68.868 0.002 0.000 0.864 191 T HN 0.554 nan 8.240 nan 0.000 0.419 192 Q N 1.593 121.352 119.800 -0.068 0.000 2.279 192 Q HA 0.452 4.792 4.340 0.000 0.000 0.256 192 Q C -0.157 175.600 176.000 -0.406 0.000 0.937 192 Q CA -0.194 55.461 55.803 -0.247 0.000 0.933 192 Q CB 1.286 29.833 28.738 -0.319 0.000 1.189 192 Q HN 0.262 nan 8.270 nan 0.000 0.417 193 T N 2.139 116.468 114.554 -0.375 0.000 2.910 193 T HA 0.367 4.717 4.350 0.000 0.000 0.293 193 T C -1.357 173.061 174.700 -0.470 0.000 1.015 193 T CA -0.122 61.823 62.100 -0.258 0.000 1.094 193 T CB 0.304 69.106 68.868 -0.110 0.000 0.968 193 T HN 0.379 nan 8.240 nan 0.000 0.521 194 Y N 3.815 124.185 120.300 0.117 0.000 2.329 194 Y HA 0.587 5.137 4.550 0.000 0.000 0.328 194 Y C -0.000 176.061 175.900 0.268 0.000 0.992 194 Y CA -0.890 57.336 58.100 0.210 0.000 1.151 194 Y CB 1.334 39.906 38.460 0.187 0.000 1.150 194 Y HN 0.491 nan 8.280 nan 0.000 0.450 195 I N 3.865 124.664 120.570 0.381 0.000 2.478 195 I HA 0.330 4.500 4.170 0.000 0.000 0.287 195 I C -0.660 175.431 176.117 -0.044 0.000 1.042 195 I CA -0.912 60.487 61.300 0.164 0.000 1.067 195 I CB 1.346 39.382 38.000 0.060 0.000 1.233 195 I HN 0.722 nan 8.210 nan 0.000 0.431 196 c N 4.780 123.086 118.600 -0.490 0.000 2.347 196 c HA 0.561 5.131 4.570 0.000 0.000 0.353 196 c C -0.275 173.495 174.090 -0.533 0.000 1.273 196 c CA -0.725 54.947 56.329 -1.095 0.000 1.861 196 c CB -0.196 41.169 42.510 -1.910 0.000 2.420 196 c HN 0.691 nan 8.230 nan 0.000 0.542 197 N N 3.951 122.401 118.700 -0.417 0.000 2.457 197 N HA 0.502 5.242 4.740 0.000 0.000 0.250 197 N C -0.443 174.927 175.510 -0.232 0.000 0.982 197 N CA -0.368 52.536 53.050 -0.243 0.000 0.941 197 N CB 1.480 39.877 38.487 -0.149 0.000 1.120 197 N HN 0.655 nan 8.380 nan 0.000 0.505 198 V N 1.757 121.549 119.914 -0.203 0.000 2.713 198 V HA 0.530 4.650 4.120 0.000 0.000 0.307 198 V C 0.121 176.136 176.094 -0.131 0.000 1.052 198 V CA -0.777 61.415 62.300 -0.180 0.000 0.967 198 V CB 1.529 33.234 31.823 -0.197 0.000 1.019 198 V HN 0.715 nan 8.190 nan 0.000 0.459 199 N N 0.435 119.065 118.700 -0.117 0.000 2.406 199 N HA 0.305 5.045 4.740 0.000 0.000 0.283 199 N C -1.309 174.172 175.510 -0.049 0.000 1.074 199 N CA -0.547 52.457 53.050 -0.076 0.000 0.916 199 N CB 1.584 40.029 38.487 -0.070 0.000 1.639 199 N HN 0.854 nan 8.380 nan 0.000 0.485 200 H N 3.129 122.114 119.070 -0.141 0.000 2.716 200 H HA 0.252 4.809 4.556 0.000 0.000 0.260 200 H C -0.052 175.230 175.328 -0.077 0.000 1.280 200 H CA -0.325 55.640 56.048 -0.138 0.000 1.506 200 H CB 0.791 30.459 29.762 -0.156 0.000 1.514 200 H HN 0.548 nan 8.280 nan 0.000 0.502 201 K N 2.445 122.708 120.400 -0.228 0.000 2.152 201 K HA -0.069 4.251 4.320 0.000 0.000 0.206 201 K C -1.117 175.339 176.600 -0.241 0.000 1.048 201 K CA 1.268 57.444 56.287 -0.185 0.000 0.933 201 K CB -0.617 31.799 32.500 -0.139 0.000 0.721 201 K HN 0.451 nan 8.250 nan 0.000 0.447 202 P HA -0.108 nan 4.420 nan 0.000 0.228 202 P C 0.297 177.513 177.300 -0.140 0.000 1.151 202 P CA 1.276 64.183 63.100 -0.322 0.000 0.770 202 P CB 0.179 31.617 31.700 -0.436 0.000 0.786 203 S N -3.813 111.840 115.700 -0.078 0.000 2.847 203 S HA 0.167 4.637 4.470 0.000 0.000 0.254 203 S C 0.721 175.358 174.600 0.061 0.000 1.039 203 S CA -0.380 57.880 58.200 0.100 0.000 1.113 203 S CB -1.056 62.328 63.200 0.308 0.000 1.092 203 S HN 0.032 nan 8.310 nan 0.000 0.620 204 N N 1.057 119.760 118.700 0.005 0.000 2.753 204 N HA -0.134 4.606 4.740 0.000 0.000 0.251 204 N C -0.974 174.543 175.510 0.013 0.000 1.097 204 N CA 1.073 54.122 53.050 -0.002 0.000 0.786 204 N CB -1.294 37.193 38.487 0.001 0.000 1.137 204 N HN 0.554 nan 8.380 nan 0.000 0.566 205 T N 1.105 115.686 114.554 0.045 0.000 2.884 205 T HA 0.207 4.557 4.350 0.000 0.000 0.298 205 T C 0.472 175.167 174.700 -0.007 0.000 0.998 205 T CA 0.278 62.394 62.100 0.027 0.000 1.124 205 T CB 1.828 70.723 68.868 0.045 0.000 0.931 205 T HN 0.034 nan 8.240 nan 0.000 0.531 206 K N 3.041 123.424 120.400 -0.029 0.000 2.832 206 K HA 0.353 4.673 4.320 0.000 0.000 0.243 206 K C -0.943 175.622 176.600 -0.057 0.000 1.117 206 K CA -0.320 55.940 56.287 -0.047 0.000 1.068 206 K CB 1.516 33.992 32.500 -0.038 0.000 1.286 206 K HN 0.554 nan 8.250 nan 0.000 0.553 207 V N -0.055 119.811 119.914 -0.079 0.000 3.093 207 V HA 0.684 4.804 4.120 0.000 0.000 0.320 207 V C -1.023 175.008 176.094 -0.104 0.000 1.093 207 V CA -0.339 61.910 62.300 -0.085 0.000 1.016 207 V CB 2.005 33.770 31.823 -0.097 0.000 1.096 207 V HN 0.507 nan 8.190 nan 0.000 0.452 208 D N 2.305 122.650 120.400 -0.091 0.000 2.879 208 D HA 0.455 5.095 4.640 0.000 0.000 0.236 208 D C -1.335 174.917 176.300 -0.080 0.000 1.171 208 D CA -0.524 53.416 54.000 -0.101 0.000 0.868 208 D CB 2.416 43.173 40.800 -0.072 0.000 1.598 208 D HN 0.531 nan 8.370 nan 0.000 0.497 209 K N 1.661 122.006 120.400 -0.092 0.000 2.541 209 K HA 0.222 4.542 4.320 0.000 0.000 0.250 209 K C -0.779 175.832 176.600 0.018 0.000 0.950 209 K CA -0.634 55.631 56.287 -0.036 0.000 0.805 209 K CB 2.939 35.414 32.500 -0.042 0.000 1.166 209 K HN 0.290 nan 8.250 nan 0.000 0.430 210 K N 2.760 123.193 120.400 0.056 0.000 2.298 210 K HA 0.222 4.542 4.320 0.000 0.000 0.280 210 K C -0.178 176.506 176.600 0.140 0.000 1.032 210 K CA -0.386 55.965 56.287 0.106 0.000 0.958 210 K CB 0.790 33.340 32.500 0.083 0.000 0.978 210 K HN 0.238 nan 8.250 nan 0.000 0.472 3082 L N 0.000 121.164 121.223 -0.098 0.000 2.949 3082 L HA 0.000 4.340 4.340 0.000 0.000 0.249 3082 L CA 0.000 54.800 54.840 -0.067 0.000 0.813 3082 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 3082 L HN 0.000 nan 8.230 nan 0.000 0.502