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 2o92_1_A DATA FIRST_RESID 1 DATA SEQUENCE YKLIcYYTSW SQYREGDGSC FPDAIDPFLc THVIYSFANI SNNEIDTWEW DATA SEQUENCE NDVTLYDTLN TLKNRNPKLK TLLSVGGWNF GPERFSKIAS KTQSRRTFIK DATA SEQUENCE SVPPFLRTHG FDGLDLAWLY PGRRDKRHLT ALVKEMKAEF AREAQAGTER DATA SEQUENCE LLLSAAVSAG KIAIDRGYDI AQISRHLDFI SLLTYDFHGA WRQTVGHHSP DATA SEQUENCE LFRGNSDASS XRFSNADYAV SYMLRLGAPA NKLVMGIPTF GRSFTLASSK DATA SEQUENCE TDVGAPISGP GIPGRFTKEK GILAYYEIcD FLHGATTHRF RDQQVPYATK DATA SEQUENCE GNQWVAYDDQ ESVKNKARYL KNRQLAGAMV WALDLDDFRG TFcGQNLTFP DATA SEQUENCE LTSAVKDVLA RV 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.898 175.900 -0.003 0.000 1.272 1 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 1 Y CB 0.000 38.460 38.460 0.001 0.000 1.050 2 K N 2.116 122.592 120.400 0.126 0.000 2.110 2 K HA 0.655 4.973 4.320 -0.003 0.000 0.263 2 K C -1.263 175.350 176.600 0.023 0.000 0.975 2 K CA -0.831 55.473 56.287 0.028 0.000 0.895 2 K CB 1.823 34.201 32.500 -0.203 0.000 1.060 2 K HN 0.521 nan 8.250 nan 0.000 0.448 3 L N 4.093 125.340 121.223 0.040 0.000 2.417 3 L HA 0.324 4.662 4.340 -0.003 0.000 0.259 3 L C -1.242 175.637 176.870 0.014 0.000 1.023 3 L CA -0.691 54.163 54.840 0.024 0.000 0.901 3 L CB 1.044 43.122 42.059 0.032 0.000 1.227 3 L HN 0.456 nan 8.230 nan 0.000 0.454 4 I N 1.825 122.373 120.570 -0.037 0.000 2.342 4 I HA 0.301 4.469 4.170 -0.003 0.000 0.291 4 I C 0.197 176.338 176.117 0.041 0.000 1.010 4 I CA -0.422 60.856 61.300 -0.036 0.000 1.308 4 I CB 0.710 38.628 38.000 -0.136 0.000 1.400 4 I HN 0.657 nan 8.210 nan 0.000 0.488 5 c N 5.629 124.227 118.600 -0.003 0.000 2.441 5 c HA 0.608 5.176 4.570 -0.003 0.000 0.318 5 c C -0.350 173.700 174.090 -0.068 0.000 1.222 5 c CA -1.210 55.129 56.329 0.017 0.000 1.474 5 c CB 0.397 42.881 42.510 -0.043 0.000 2.125 5 c HN 0.772 nan 8.230 nan 0.000 0.479 6 Y N 1.397 121.678 120.300 -0.032 0.000 2.316 6 Y HA 0.380 4.928 4.550 -0.003 0.000 0.331 6 Y C 0.060 175.765 175.900 -0.324 0.000 1.083 6 Y CA 0.191 58.182 58.100 -0.180 0.000 1.206 6 Y CB 0.443 38.707 38.460 -0.327 0.000 1.195 6 Y HN 0.718 nan 8.280 nan 0.000 0.497 7 Y N 3.545 123.666 120.300 -0.298 0.000 2.331 7 Y HA 0.435 4.983 4.550 -0.003 0.000 0.338 7 Y C -0.185 175.304 175.900 -0.686 0.000 0.992 7 Y CA -1.169 56.672 58.100 -0.431 0.000 1.121 7 Y CB 1.002 39.292 38.460 -0.284 0.000 1.184 7 Y HN 0.647 nan 8.280 nan 0.000 0.469 8 T N 1.639 115.203 114.554 -1.650 0.000 2.829 8 T HA 0.264 4.612 4.350 -0.003 0.000 0.282 8 T C 0.898 174.425 174.700 -1.954 0.000 0.990 8 T CA -0.519 60.486 62.100 -1.825 0.000 1.028 8 T CB 1.661 69.246 68.868 -2.139 0.000 0.951 8 T HN 0.710 nan 8.240 nan 0.000 0.460 9 S N 1.223 116.099 115.700 -1.373 0.000 2.359 9 S HA -0.080 4.388 4.470 -0.003 0.000 0.224 9 S C 1.328 175.597 174.600 -0.551 0.000 1.035 9 S CA 1.696 59.456 58.200 -0.732 0.000 1.018 9 S CB -0.502 62.562 63.200 -0.226 0.000 0.876 9 S HN 0.994 nan 8.310 nan 0.000 0.448 10 W N 2.052 123.185 121.300 -0.279 0.000 3.216 10 W HA 0.225 4.883 4.660 -0.003 0.000 0.247 10 W C 1.532 177.930 176.519 -0.202 0.000 1.326 10 W CA 0.421 57.716 57.345 -0.084 0.000 1.564 10 W CB -0.884 28.632 29.460 0.094 0.000 1.113 10 W HN 0.269 nan 8.180 nan 0.000 0.722 11 S N 0.419 115.672 115.700 -0.745 0.000 2.548 11 S HA -0.127 4.342 4.470 -0.003 0.000 0.215 11 S C 1.742 176.044 174.600 -0.496 0.000 0.976 11 S CA 0.469 58.325 58.200 -0.574 0.000 0.908 11 S CB -0.508 62.227 63.200 -0.773 0.000 0.781 11 S HN 0.660 nan 8.310 nan 0.000 0.519 12 Q N -0.096 119.275 119.800 -0.715 0.000 2.172 12 Q HA -0.073 4.265 4.340 -0.003 0.000 0.200 12 Q C 1.062 176.783 176.000 -0.464 0.000 0.964 12 Q CA 1.132 56.353 55.803 -0.971 0.000 0.855 12 Q CB -0.818 27.120 28.738 -1.333 0.000 0.918 12 Q HN 0.663 nan 8.270 nan 0.000 0.444 13 Y N 1.248 121.534 120.300 -0.023 0.000 2.544 13 Y HA 0.165 4.713 4.550 -0.003 0.000 0.286 13 Y C 0.620 176.601 175.900 0.135 0.000 1.141 13 Y CA -0.293 57.877 58.100 0.117 0.000 1.299 13 Y CB -0.008 38.557 38.460 0.175 0.000 1.030 13 Y HN -0.044 nan 8.280 nan 0.000 0.543 14 R N 2.873 123.499 120.500 0.211 0.000 2.583 14 R HA -0.058 4.280 4.340 -0.003 0.000 0.274 14 R C 0.546 177.000 176.300 0.258 0.000 0.998 14 R CA 0.095 56.338 56.100 0.237 0.000 1.081 14 R CB 0.057 30.482 30.300 0.207 0.000 0.940 14 R HN 0.506 nan 8.270 nan 0.000 0.413 15 E N 1.545 121.917 120.200 0.287 0.000 2.373 15 E HA 0.321 4.669 4.350 -0.003 0.000 0.263 15 E C 0.604 177.411 176.600 0.345 0.000 1.073 15 E CA -0.077 56.490 56.400 0.278 0.000 0.894 15 E CB 0.679 30.512 29.700 0.223 0.000 1.008 15 E HN 0.690 nan 8.360 nan 0.000 0.420 16 G N 3.326 112.292 108.800 0.278 0.000 2.547 16 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.271 16 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.271 16 G C 0.384 175.394 174.900 0.183 0.000 1.209 16 G CA 0.226 45.486 45.100 0.266 0.000 0.959 16 G HN 0.727 nan 8.290 nan 0.000 0.563 17 D N 0.917 121.378 120.400 0.102 0.000 2.182 17 D HA -0.059 4.579 4.640 -0.003 0.000 0.201 17 D C 2.494 178.682 176.300 -0.187 0.000 0.986 17 D CA 1.891 55.853 54.000 -0.064 0.000 0.847 17 D CB -0.920 39.818 40.800 -0.102 0.000 0.942 17 D HN 0.786 nan 8.370 nan 0.000 0.467 18 G N 0.325 108.954 108.800 -0.284 0.000 2.586 18 G HA2 -0.151 3.807 3.960 -0.003 0.000 0.215 18 G HA3 -0.151 3.807 3.960 -0.003 0.000 0.215 18 G C 0.779 175.791 174.900 0.186 0.000 1.128 18 G CA 0.425 45.428 45.100 -0.161 0.000 0.774 18 G HN 0.314 nan 8.290 nan 0.000 0.543 19 S N -0.992 114.824 115.700 0.193 0.000 2.548 19 S HA 0.385 4.853 4.470 -0.003 0.000 0.277 19 S C -0.444 174.233 174.600 0.127 0.000 1.315 19 S CA -0.622 57.659 58.200 0.134 0.000 1.050 19 S CB 0.939 64.263 63.200 0.208 0.000 0.918 19 S HN 0.356 nan 8.310 nan 0.000 0.497 20 C N 6.824 126.011 119.300 -0.189 0.000 2.599 20 C HA 0.704 5.162 4.460 -0.003 0.000 0.354 20 C C -1.327 173.496 174.990 -0.278 0.000 1.092 20 C CA -0.837 58.004 59.018 -0.295 0.000 1.280 20 C CB -0.873 26.330 27.740 -0.895 0.000 1.829 20 C HN 0.873 nan 8.230 nan 0.000 0.454 21 F N 5.459 125.363 119.950 -0.077 0.000 2.440 21 F HA 0.498 5.023 4.527 -0.003 0.000 0.328 21 F C -1.220 174.396 175.800 -0.307 0.000 1.070 21 F CA -2.091 55.843 58.000 -0.110 0.000 1.011 21 F CB 0.619 39.571 39.000 -0.080 0.000 1.226 21 F HN 0.332 nan 8.300 nan 0.000 0.491 22 P HA -0.229 nan 4.420 nan 0.000 0.218 22 P C 1.060 178.233 177.300 -0.212 0.000 1.152 22 P CA 1.694 64.491 63.100 -0.505 0.000 0.857 22 P CB 0.126 31.625 31.700 -0.335 0.000 0.787 23 D N -1.027 119.324 120.400 -0.081 0.000 2.382 23 D HA -0.248 4.390 4.640 -0.003 0.000 0.194 23 D C 1.678 177.995 176.300 0.028 0.000 1.026 23 D CA 1.808 55.798 54.000 -0.016 0.000 0.913 23 D CB -0.628 40.191 40.800 0.031 0.000 0.894 23 D HN 0.146 nan 8.370 nan 0.000 0.453 24 A N -0.710 122.142 122.820 0.053 0.000 2.169 24 A HA 0.144 4.462 4.320 -0.003 0.000 0.212 24 A C 0.941 178.688 177.584 0.271 0.000 1.153 24 A CA -0.097 52.036 52.037 0.161 0.000 0.756 24 A CB 0.223 19.338 19.000 0.192 0.000 0.813 24 A HN 0.102 nan 8.150 nan 0.000 0.471 25 I N 1.604 122.264 120.570 0.150 0.000 2.496 25 I HA 0.088 4.256 4.170 -0.003 0.000 0.285 25 I C 0.155 176.326 176.117 0.089 0.000 1.080 25 I CA -1.132 60.239 61.300 0.118 0.000 1.404 25 I CB 0.492 38.446 38.000 -0.076 0.000 1.403 25 I HN 0.383 nan 8.210 nan 0.000 0.539 26 D N 7.628 128.092 120.400 0.107 0.000 2.358 26 D HA 0.168 4.806 4.640 -0.003 0.000 0.258 26 D C -1.509 174.760 176.300 -0.051 0.000 1.223 26 D CA -2.058 51.995 54.000 0.088 0.000 0.886 26 D CB 1.599 42.473 40.800 0.124 0.000 1.120 26 D HN 0.205 nan 8.370 nan 0.000 0.482 27 P HA -0.028 nan 4.420 nan 0.000 0.223 27 P C 0.663 177.656 177.300 -0.512 0.000 1.151 27 P CA 0.761 63.654 63.100 -0.346 0.000 0.787 27 P CB 0.058 31.470 31.700 -0.480 0.000 0.788 28 F N -2.236 117.690 119.950 -0.039 0.000 2.727 28 F HA 0.143 4.668 4.527 -0.003 0.000 0.302 28 F C 1.873 177.648 175.800 -0.042 0.000 1.097 28 F CA -0.080 57.900 58.000 -0.035 0.000 1.330 28 F CB -0.686 38.304 39.000 -0.016 0.000 1.084 28 F HN -0.170 nan 8.300 nan 0.000 0.578 29 L N -0.265 120.977 121.223 0.033 0.000 1.950 29 L HA -0.068 4.270 4.340 -0.003 0.000 0.210 29 L C 1.240 178.081 176.870 -0.048 0.000 1.079 29 L CA 1.430 56.252 54.840 -0.029 0.000 0.754 29 L CB -0.458 41.497 42.059 -0.173 0.000 0.889 29 L HN 0.048 nan 8.230 nan 0.000 0.433 30 c N -1.237 117.302 118.600 -0.101 0.000 2.411 30 c HA 0.392 4.960 4.570 -0.003 0.000 0.358 30 c C 2.088 176.150 174.090 -0.047 0.000 1.349 30 c CA 0.139 56.430 56.329 -0.063 0.000 2.326 30 c CB 0.769 43.231 42.510 -0.080 0.000 2.166 30 c HN 0.692 nan 8.230 nan 0.000 0.609 31 T N -2.600 111.956 114.554 0.004 0.000 3.000 31 T HA 0.154 4.502 4.350 -0.003 0.000 0.248 31 T C -0.023 174.555 174.700 -0.203 0.000 1.034 31 T CA 0.663 62.737 62.100 -0.044 0.000 1.060 31 T CB -0.169 68.748 68.868 0.080 0.000 0.983 31 T HN 0.760 nan 8.240 nan 0.000 0.482 32 H N 0.061 119.082 119.070 -0.081 0.000 2.759 32 H HA 0.719 5.273 4.556 -0.003 0.000 0.354 32 H C -1.365 173.920 175.328 -0.071 0.000 1.074 32 H CA -0.856 55.158 56.048 -0.056 0.000 1.226 32 H CB 1.982 31.724 29.762 -0.034 0.000 1.648 32 H HN 0.029 nan 8.280 nan 0.000 0.529 33 V N 3.562 123.497 119.914 0.035 0.000 2.417 33 V HA 0.334 4.452 4.120 -0.003 0.000 0.291 33 V C -0.176 175.934 176.094 0.027 0.000 1.024 33 V CA -0.655 61.638 62.300 -0.011 0.000 0.861 33 V CB 1.498 33.296 31.823 -0.042 0.000 0.985 33 V HN 0.580 nan 8.190 nan 0.000 0.436 34 I N 4.785 125.301 120.570 -0.090 0.000 2.330 34 I HA 0.337 4.506 4.170 -0.003 0.000 0.289 34 I C -0.317 175.810 176.117 0.017 0.000 1.001 34 I CA -1.025 60.211 61.300 -0.107 0.000 1.193 34 I CB 0.883 38.550 38.000 -0.555 0.000 1.345 34 I HN 0.726 nan 8.210 nan 0.000 0.461 35 Y N 4.339 124.694 120.300 0.091 0.000 2.377 35 Y HA 0.362 4.910 4.550 -0.003 0.000 0.330 35 Y C 0.945 176.863 175.900 0.030 0.000 1.108 35 Y CA 0.402 58.593 58.100 0.152 0.000 1.308 35 Y CB 1.043 39.706 38.460 0.338 0.000 1.216 35 Y HN 0.647 nan 8.280 nan 0.000 0.518 36 S N 6.854 122.224 115.700 -0.549 0.000 2.420 36 S HA 0.599 5.067 4.470 -0.003 0.000 0.313 36 S C -1.873 172.359 174.600 -0.612 0.000 1.079 36 S CA -0.333 57.461 58.200 -0.677 0.000 1.104 36 S CB -0.769 61.893 63.200 -0.897 0.000 0.969 36 S HN 0.563 nan 8.310 nan 0.000 0.471 37 F N 0.358 120.358 119.950 0.083 0.000 2.165 37 F HA -0.052 4.473 4.527 -0.003 0.000 0.524 37 F C 0.120 176.022 175.800 0.169 0.000 1.292 37 F CA -0.330 57.691 58.000 0.035 0.000 1.680 37 F CB -1.808 37.107 39.000 -0.142 0.000 2.687 37 F HN 0.591 nan 8.300 nan 0.000 0.724 38 A N 1.863 124.960 122.820 0.461 0.000 2.303 38 A HA 0.756 5.074 4.320 -0.003 0.000 0.317 38 A C 0.291 178.146 177.584 0.452 0.000 1.149 38 A CA -0.469 51.839 52.037 0.452 0.000 0.822 38 A CB 1.018 20.198 19.000 0.298 0.000 1.131 38 A HN 0.644 nan 8.150 nan 0.000 0.493 39 N N -0.152 118.875 118.700 0.545 0.000 2.434 39 N HA 0.569 5.308 4.740 -0.003 0.000 0.266 39 N C -1.013 174.622 175.510 0.209 0.000 1.223 39 N CA -0.356 52.993 53.050 0.499 0.000 0.972 39 N CB 0.992 39.672 38.487 0.323 0.000 1.207 39 N HN 0.344 nan 8.380 nan 0.000 0.525 40 I N 0.592 121.324 120.570 0.271 0.000 2.465 40 I HA 0.535 4.703 4.170 -0.003 0.000 0.291 40 I C -0.455 175.706 176.117 0.073 0.000 1.014 40 I CA -0.719 60.650 61.300 0.116 0.000 1.093 40 I CB 0.577 38.572 38.000 -0.008 0.000 1.267 40 I HN 0.759 nan 8.210 nan 0.000 0.431 41 S N 2.846 118.556 115.700 0.017 0.000 2.566 41 S HA 0.595 5.063 4.470 -0.003 0.000 0.273 41 S C -0.327 174.263 174.600 -0.016 0.000 1.157 41 S CA -0.698 57.489 58.200 -0.021 0.000 0.938 41 S CB 0.934 64.112 63.200 -0.036 0.000 1.087 41 S HN 0.894 nan 8.310 nan 0.000 0.474 42 N N 2.124 120.807 118.700 -0.028 0.000 2.783 42 N HA -0.158 4.580 4.740 -0.003 0.000 0.247 42 N C -0.421 175.089 175.510 -0.000 0.000 1.089 42 N CA 0.559 53.599 53.050 -0.016 0.000 0.690 42 N CB -1.205 37.278 38.487 -0.007 0.000 0.991 42 N HN 0.811 nan 8.380 nan 0.000 0.552 43 N N -0.942 117.753 118.700 -0.008 0.000 2.681 43 N HA -0.231 4.507 4.740 -0.003 0.000 0.250 43 N C -0.546 175.033 175.510 0.115 0.000 1.133 43 N CA 1.751 54.812 53.050 0.018 0.000 0.732 43 N CB -0.747 37.746 38.487 0.010 0.000 1.107 43 N HN 0.807 nan 8.380 nan 0.000 0.559 44 E N -0.338 119.920 120.200 0.096 0.000 2.275 44 E HA 0.440 4.788 4.350 -0.003 0.000 0.270 44 E C -0.540 176.075 176.600 0.024 0.000 0.882 44 E CA -0.600 55.846 56.400 0.076 0.000 0.758 44 E CB 1.917 31.629 29.700 0.020 0.000 1.195 44 E HN 0.097 nan 8.360 nan 0.000 0.419 45 I N 2.821 123.358 120.570 -0.056 0.000 2.948 45 I HA 0.138 4.306 4.170 -0.003 0.000 0.290 45 I C -0.074 175.767 176.117 -0.459 0.000 1.226 45 I CA 0.807 61.985 61.300 -0.203 0.000 1.413 45 I CB 1.055 38.850 38.000 -0.342 0.000 1.352 45 I HN 0.860 nan 8.210 nan 0.000 0.597 46 D N 1.813 121.986 120.400 -0.380 0.000 2.671 46 D HA 0.385 5.023 4.640 -0.003 0.000 0.273 46 D C -0.343 175.994 176.300 0.063 0.000 1.264 46 D CA 0.321 54.170 54.000 -0.252 0.000 0.788 46 D CB 1.787 42.555 40.800 -0.054 0.000 1.324 46 D HN 0.843 nan 8.370 nan 0.000 0.424 47 T N -1.458 113.246 114.554 0.251 0.000 2.701 47 T HA 0.084 4.432 4.350 -0.003 0.000 0.303 47 T C 0.341 175.263 174.700 0.371 0.000 1.030 47 T CA -0.150 62.162 62.100 0.354 0.000 1.010 47 T CB 0.815 69.830 68.868 0.246 0.000 1.007 47 T HN 0.550 nan 8.240 nan 0.000 0.532 48 W N -0.091 121.344 121.300 0.225 0.000 3.638 48 W HA 0.259 4.917 4.660 -0.003 0.000 0.226 48 W C 0.108 176.775 176.519 0.247 0.000 1.065 48 W CA 0.085 57.577 57.345 0.245 0.000 1.751 48 W CB 0.267 29.912 29.460 0.310 0.000 0.873 48 W HN 0.659 nan 8.180 nan 0.000 0.786 49 E N 0.947 121.504 120.200 0.595 0.000 2.254 49 E HA 0.064 4.412 4.350 -0.003 0.000 0.261 49 E C 1.439 178.238 176.600 0.332 0.000 1.051 49 E CA -0.163 56.542 56.400 0.508 0.000 0.902 49 E CB 0.090 30.059 29.700 0.449 0.000 1.168 49 E HN 0.175 nan 8.360 nan 0.000 0.423 50 W N 1.914 123.350 121.300 0.227 0.000 2.381 50 W HA -0.121 4.537 4.660 -0.003 0.000 0.301 50 W C 0.734 177.327 176.519 0.123 0.000 1.205 50 W CA 1.102 58.539 57.345 0.153 0.000 1.285 50 W CB -0.898 28.649 29.460 0.145 0.000 1.133 50 W HN 0.368 nan 8.180 nan 0.000 0.521 51 N N 0.864 119.123 118.700 -0.736 0.000 2.276 51 N HA -0.067 4.671 4.740 -0.003 0.000 0.212 51 N C 0.583 175.855 175.510 -0.397 0.000 1.127 51 N CA 0.364 52.995 53.050 -0.699 0.000 0.834 51 N CB -0.791 36.961 38.487 -1.225 0.000 1.014 51 N HN -0.021 nan 8.380 nan 0.000 0.491 52 D N 0.871 121.092 120.400 -0.299 0.000 2.133 52 D HA -0.148 4.490 4.640 -0.003 0.000 0.195 52 D C 2.094 177.866 176.300 -0.879 0.000 0.997 52 D CA 1.465 55.166 54.000 -0.498 0.000 0.840 52 D CB -0.010 40.537 40.800 -0.422 0.000 0.947 52 D HN 0.317 nan 8.370 nan 0.000 0.452 53 V N -1.087 118.485 119.914 -0.571 0.000 2.594 53 V HA -0.181 3.937 4.120 -0.003 0.000 0.253 53 V C 2.059 178.025 176.094 -0.214 0.000 1.069 53 V CA 1.897 63.958 62.300 -0.398 0.000 1.082 53 V CB -1.053 30.721 31.823 -0.083 0.000 0.680 53 V HN 0.015 nan 8.190 nan 0.000 0.469 54 T N 1.300 115.727 114.554 -0.212 0.000 2.770 54 T HA 0.083 4.431 4.350 -0.003 0.000 0.263 54 T C 1.888 176.518 174.700 -0.117 0.000 1.039 54 T CA 1.964 63.981 62.100 -0.138 0.000 1.142 54 T CB -0.316 68.466 68.868 -0.143 0.000 0.868 54 T HN 0.445 nan 8.240 nan 0.000 0.435 55 L N -0.314 120.828 121.223 -0.137 0.000 2.093 55 L HA -0.067 4.271 4.340 -0.003 0.000 0.208 55 L C 2.535 179.368 176.870 -0.062 0.000 1.085 55 L CA 1.202 56.018 54.840 -0.040 0.000 0.755 55 L CB -0.751 41.369 42.059 0.103 0.000 0.904 55 L HN 0.216 nan 8.230 nan 0.000 0.435 56 Y N 0.929 121.038 120.300 -0.318 0.000 2.030 56 Y HA -0.372 4.176 4.550 -0.003 0.000 0.272 56 Y C 2.591 178.282 175.900 -0.349 0.000 1.185 56 Y CA 1.740 59.592 58.100 -0.413 0.000 1.120 56 Y CB -1.041 37.227 38.460 -0.320 0.000 0.955 56 Y HN 0.302 nan 8.280 nan 0.000 0.495 57 D N -0.939 119.438 120.400 -0.039 0.000 2.123 57 D HA -0.150 4.488 4.640 -0.003 0.000 0.196 57 D C 1.954 178.184 176.300 -0.117 0.000 0.992 57 D CA 2.145 56.094 54.000 -0.086 0.000 0.833 57 D CB -0.134 40.639 40.800 -0.045 0.000 0.954 57 D HN 0.331 nan 8.370 nan 0.000 0.455 58 T N 0.214 114.708 114.554 -0.100 0.000 2.746 58 T HA -0.158 4.190 4.350 -0.003 0.000 0.267 58 T C 1.849 176.468 174.700 -0.136 0.000 1.039 58 T CA 1.161 63.200 62.100 -0.102 0.000 1.142 58 T CB -0.394 68.428 68.868 -0.076 0.000 0.866 58 T HN 0.132 nan 8.240 nan 0.000 0.444 59 L N 1.606 122.731 121.223 -0.162 0.000 2.027 59 L HA 0.061 4.399 4.340 -0.003 0.000 0.206 59 L C 1.755 178.485 176.870 -0.234 0.000 1.074 59 L CA 1.794 56.515 54.840 -0.197 0.000 0.745 59 L CB -0.817 41.141 42.059 -0.169 0.000 0.898 59 L HN 0.164 nan 8.230 nan 0.000 0.433 60 N N -1.370 117.153 118.700 -0.295 0.000 2.550 60 N HA -0.125 4.613 4.740 -0.003 0.000 0.186 60 N C 1.225 176.606 175.510 -0.215 0.000 1.110 60 N CA 1.006 53.869 53.050 -0.312 0.000 0.912 60 N CB -0.035 38.202 38.487 -0.416 0.000 0.968 60 N HN 0.612 nan 8.380 nan 0.000 0.448 61 T N -1.586 112.864 114.554 -0.174 0.000 3.067 61 T HA 0.071 4.419 4.350 -0.003 0.000 0.261 61 T C 1.696 176.313 174.700 -0.138 0.000 1.110 61 T CA 0.252 62.270 62.100 -0.137 0.000 1.113 61 T CB -0.235 68.569 68.868 -0.107 0.000 0.917 61 T HN 0.127 nan 8.240 nan 0.000 0.499 62 L N 0.243 121.370 121.223 -0.160 0.000 2.131 62 L HA -0.011 4.327 4.340 -0.003 0.000 0.210 62 L C 2.660 179.410 176.870 -0.201 0.000 1.092 62 L CA 1.259 55.994 54.840 -0.174 0.000 0.759 62 L CB -0.649 41.296 42.059 -0.190 0.000 0.903 62 L HN 0.215 nan 8.230 nan 0.000 0.435 63 K N 0.089 120.374 120.400 -0.192 0.000 2.519 63 K HA -0.126 4.192 4.320 -0.003 0.000 0.196 63 K C 1.577 178.091 176.600 -0.144 0.000 1.041 63 K CA 0.596 56.773 56.287 -0.183 0.000 0.954 63 K CB -0.114 32.281 32.500 -0.174 0.000 0.774 63 K HN 0.241 nan 8.250 nan 0.000 0.480 64 N N 0.385 119.010 118.700 -0.124 0.000 2.376 64 N HA -0.036 4.702 4.740 -0.003 0.000 0.177 64 N C 1.068 176.540 175.510 -0.063 0.000 1.024 64 N CA 0.795 53.794 53.050 -0.084 0.000 0.893 64 N CB 0.278 38.722 38.487 -0.070 0.000 0.980 64 N HN 0.192 nan 8.380 nan 0.000 0.439 65 R N -0.676 119.772 120.500 -0.088 0.000 2.223 65 R HA 0.164 4.502 4.340 -0.003 0.000 0.198 65 R C -0.091 176.167 176.300 -0.071 0.000 0.984 65 R CA 0.191 56.272 56.100 -0.031 0.000 1.018 65 R CB -0.029 30.261 30.300 -0.016 0.000 0.945 65 R HN 0.033 nan 8.270 nan 0.000 0.479 66 N N 0.857 119.404 118.700 -0.255 0.000 2.549 66 N HA 0.192 4.930 4.740 -0.003 0.000 0.281 66 N C -2.415 172.981 175.510 -0.190 0.000 1.084 66 N CA -2.211 50.639 53.050 -0.332 0.000 0.862 66 N CB 2.021 39.961 38.487 -0.912 0.000 1.333 66 N HN -0.287 nan 8.380 nan 0.000 0.523 67 P HA -0.032 nan 4.420 nan 0.000 0.221 67 P C 0.677 177.924 177.300 -0.088 0.000 1.150 67 P CA 0.998 64.055 63.100 -0.072 0.000 0.800 67 P CB 0.403 32.085 31.700 -0.030 0.000 0.787 68 K N -0.876 119.474 120.400 -0.084 0.000 2.432 68 K HA 0.049 4.368 4.320 -0.003 0.000 0.196 68 K C 0.989 177.494 176.600 -0.160 0.000 1.038 68 K CA 0.065 56.295 56.287 -0.094 0.000 0.986 68 K CB -0.443 32.026 32.500 -0.051 0.000 0.782 68 K HN 0.223 nan 8.250 nan 0.000 0.485 69 L N 2.682 123.785 121.223 -0.200 0.000 2.490 69 L HA -0.021 4.317 4.340 -0.003 0.000 0.274 69 L C -0.106 176.632 176.870 -0.219 0.000 1.201 69 L CA 0.932 55.631 54.840 -0.235 0.000 0.869 69 L CB 0.392 42.301 42.059 -0.251 0.000 1.123 69 L HN 0.005 nan 8.230 nan 0.000 0.484 70 K N 3.126 123.366 120.400 -0.266 0.000 2.259 70 K HA 0.558 4.876 4.320 -0.003 0.000 0.249 70 K C -0.249 176.297 176.600 -0.090 0.000 0.942 70 K CA -0.576 55.605 56.287 -0.178 0.000 0.816 70 K CB 2.026 34.411 32.500 -0.192 0.000 1.155 70 K HN 0.689 nan 8.250 nan 0.000 0.428 71 T N -0.949 113.596 114.554 -0.015 0.000 2.924 71 T HA 0.819 5.167 4.350 -0.003 0.000 0.291 71 T C -0.317 174.547 174.700 0.273 0.000 1.045 71 T CA -0.840 61.306 62.100 0.077 0.000 1.015 71 T CB 1.215 70.044 68.868 -0.065 0.000 1.103 71 T HN 0.279 nan 8.240 nan 0.000 0.496 72 L N 0.573 122.017 121.223 0.369 0.000 2.409 72 L HA 0.741 5.079 4.340 -0.003 0.000 0.255 72 L C -1.434 175.514 176.870 0.129 0.000 1.027 72 L CA -0.973 54.046 54.840 0.297 0.000 0.834 72 L CB 2.274 44.451 42.059 0.197 0.000 1.426 72 L HN 0.718 nan 8.230 nan 0.000 0.411 73 L N 0.273 121.354 121.223 -0.237 0.000 2.346 73 L HA 0.730 5.068 4.340 -0.003 0.000 0.276 73 L C -0.441 176.430 176.870 0.002 0.000 1.006 73 L CA 0.138 54.757 54.840 -0.367 0.000 0.817 73 L CB 1.951 43.470 42.059 -0.900 0.000 1.272 73 L HN 0.518 nan 8.230 nan 0.000 0.421 74 S N 3.349 119.154 115.700 0.175 0.000 2.442 74 S HA 0.727 5.196 4.470 -0.003 0.000 0.297 74 S C -0.798 174.028 174.600 0.377 0.000 1.131 74 S CA -0.628 57.775 58.200 0.338 0.000 1.092 74 S CB 0.740 64.269 63.200 0.547 0.000 0.998 74 S HN 0.462 nan 8.310 nan 0.000 0.478 75 V N 4.380 124.447 119.914 0.256 0.000 2.481 75 V HA 0.886 5.004 4.120 -0.003 0.000 0.286 75 V C 1.278 177.326 176.094 -0.076 0.000 1.042 75 V CA 0.280 62.638 62.300 0.098 0.000 0.928 75 V CB 0.097 32.006 31.823 0.144 0.000 0.986 75 V HN 1.257 nan 8.190 nan 0.000 0.462 76 G N 2.612 111.097 108.800 -0.525 0.000 2.826 76 G HA2 0.420 4.378 3.960 -0.003 0.000 0.233 76 G HA3 0.420 4.378 3.960 -0.003 0.000 0.233 76 G C 0.545 174.921 174.900 -0.873 0.000 1.296 76 G CA -0.003 44.706 45.100 -0.652 0.000 1.001 76 G HN 2.638 nan 8.290 nan 0.000 0.576 77 G N -2.349 105.739 108.800 -1.188 0.000 2.698 77 G HA2 -0.033 3.925 3.960 -0.003 0.000 0.225 77 G HA3 -0.033 3.925 3.960 -0.003 0.000 0.225 77 G C 0.717 175.157 174.900 -0.767 0.000 1.345 77 G CA 0.657 44.658 45.100 -1.832 0.000 0.871 77 G HN 1.390 nan 8.290 nan 0.000 0.540 78 W N -0.033 121.057 121.300 -0.350 0.000 2.576 78 W HA 0.042 4.700 4.660 -0.003 0.000 0.270 78 W C 1.879 178.357 176.519 -0.068 0.000 1.255 78 W CA 1.085 58.337 57.345 -0.155 0.000 1.314 78 W CB -0.267 29.120 29.460 -0.121 0.000 1.101 78 W HN 0.430 nan 8.180 nan 0.000 0.595 79 N N -0.075 118.709 118.700 0.139 0.000 2.313 79 N HA 0.018 4.756 4.740 -0.003 0.000 0.207 79 N C -0.842 174.877 175.510 0.349 0.000 1.141 79 N CA 0.164 53.339 53.050 0.208 0.000 0.830 79 N CB -0.547 38.081 38.487 0.236 0.000 1.008 79 N HN -0.115 nan 8.380 nan 0.000 0.481 80 F N 0.823 120.836 119.950 0.104 0.000 2.366 80 F HA 0.502 5.027 4.527 -0.003 0.000 0.366 80 F C 0.849 176.662 175.800 0.021 0.000 1.096 80 F CA -1.178 56.887 58.000 0.107 0.000 1.060 80 F CB 0.441 39.473 39.000 0.053 0.000 1.282 80 F HN -0.042 nan 8.300 nan 0.000 0.450 81 G N 6.851 115.574 108.800 -0.128 0.000 2.287 81 G HA2 0.081 4.039 3.960 -0.003 0.000 0.235 81 G HA3 0.081 4.039 3.960 -0.003 0.000 0.235 81 G C -1.742 173.173 174.900 0.025 0.000 1.258 81 G CA -0.856 44.214 45.100 -0.050 0.000 0.884 81 G HN 0.545 nan 8.290 nan 0.000 0.518 82 P HA -0.114 nan 4.420 nan 0.000 0.219 82 P C 1.389 178.802 177.300 0.187 0.000 1.150 82 P CA 1.295 64.549 63.100 0.256 0.000 0.814 82 P CB 0.289 32.198 31.700 0.348 0.000 0.787 83 E N 0.791 121.054 120.200 0.106 0.000 2.204 83 E HA -0.186 4.162 4.350 -0.003 0.000 0.195 83 E C 2.095 178.678 176.600 -0.028 0.000 0.990 83 E CA 1.083 57.520 56.400 0.062 0.000 0.821 83 E CB -0.535 29.185 29.700 0.034 0.000 0.750 83 E HN 0.097 nan 8.360 nan 0.000 0.477 84 R N -0.465 119.958 120.500 -0.128 0.000 2.082 84 R HA -0.100 4.238 4.340 -0.003 0.000 0.228 84 R C 2.216 178.398 176.300 -0.196 0.000 1.140 84 R CA 1.579 57.530 56.100 -0.248 0.000 0.920 84 R CB -1.004 28.963 30.300 -0.555 0.000 0.828 84 R HN 0.231 nan 8.270 nan 0.000 0.430 85 F N 1.536 121.339 119.950 -0.245 0.000 2.106 85 F HA -0.342 4.183 4.527 -0.003 0.000 0.299 85 F C 2.903 178.328 175.800 -0.625 0.000 1.082 85 F CA 1.934 59.579 58.000 -0.592 0.000 1.244 85 F CB -0.696 37.525 39.000 -1.299 0.000 0.997 85 F HN 0.053 nan 8.300 nan 0.000 0.486 86 S N -0.637 115.001 115.700 -0.102 0.000 2.359 86 S HA -0.216 4.252 4.470 -0.003 0.000 0.224 86 S C 2.178 176.803 174.600 0.042 0.000 1.035 86 S CA 1.472 59.742 58.200 0.116 0.000 1.018 86 S CB -0.222 63.131 63.200 0.255 0.000 0.876 86 S HN 0.358 nan 8.310 nan 0.000 0.448 87 K N 0.279 120.663 120.400 -0.027 0.000 2.063 87 K HA -0.082 4.237 4.320 -0.003 0.000 0.208 87 K C 2.082 178.631 176.600 -0.084 0.000 1.048 87 K CA 1.705 57.961 56.287 -0.051 0.000 0.928 87 K CB -0.420 32.034 32.500 -0.078 0.000 0.713 87 K HN 0.366 nan 8.250 nan 0.000 0.442 88 I N 0.506 120.990 120.570 -0.144 0.000 2.252 88 I HA -0.159 4.009 4.170 -0.003 0.000 0.245 88 I C 2.553 178.599 176.117 -0.118 0.000 1.102 88 I CA 1.392 62.587 61.300 -0.174 0.000 1.385 88 I CB -1.244 36.548 38.000 -0.347 0.000 1.064 88 I HN 0.327 nan 8.210 nan 0.000 0.414 89 A N 0.609 123.378 122.820 -0.085 0.000 2.021 89 A HA -0.083 4.235 4.320 -0.003 0.000 0.216 89 A C 2.339 179.901 177.584 -0.037 0.000 1.163 89 A CA 1.350 53.395 52.037 0.012 0.000 0.676 89 A CB -0.591 18.499 19.000 0.149 0.000 0.818 89 A HN 0.660 nan 8.150 nan 0.000 0.453 90 S N -1.448 114.200 115.700 -0.088 0.000 2.593 90 S HA 0.179 4.647 4.470 -0.003 0.000 0.217 90 S C 0.629 175.045 174.600 -0.306 0.000 0.966 90 S CA 0.296 58.271 58.200 -0.375 0.000 0.914 90 S CB -0.117 63.034 63.200 -0.081 0.000 0.776 90 S HN 0.394 nan 8.310 nan 0.000 0.523 91 K N 1.940 122.243 120.400 -0.160 0.000 2.562 91 K HA 0.240 4.558 4.320 -0.003 0.000 0.206 91 K C 1.004 177.560 176.600 -0.073 0.000 1.033 91 K CA -0.001 56.225 56.287 -0.101 0.000 1.029 91 K CB 0.412 32.871 32.500 -0.069 0.000 1.393 91 K HN 0.136 nan 8.250 nan 0.000 0.539 92 T N 1.702 116.210 114.554 -0.077 0.000 2.814 92 T HA -0.314 4.034 4.350 -0.003 0.000 0.264 92 T C 1.211 175.900 174.700 -0.018 0.000 1.050 92 T CA 2.335 64.410 62.100 -0.041 0.000 1.147 92 T CB 0.000 68.847 68.868 -0.036 0.000 0.833 92 T HN 0.705 nan 8.240 nan 0.000 0.498 93 Q N 0.960 120.749 119.800 -0.018 0.000 1.990 93 Q HA -0.039 4.300 4.340 -0.003 0.000 0.200 93 Q C 2.778 178.780 176.000 0.003 0.000 0.980 93 Q CA 1.946 57.745 55.803 -0.007 0.000 0.832 93 Q CB -0.448 28.284 28.738 -0.010 0.000 0.897 93 Q HN 0.708 nan 8.270 nan 0.000 0.427 94 S N 0.487 116.183 115.700 -0.006 0.000 2.489 94 S HA -0.028 4.440 4.470 -0.003 0.000 0.228 94 S C 1.818 176.439 174.600 0.035 0.000 0.995 94 S CA 0.580 58.783 58.200 0.004 0.000 0.934 94 S CB -0.072 63.112 63.200 -0.025 0.000 0.771 94 S HN 0.278 nan 8.310 nan 0.000 0.522 95 R N 1.770 122.287 120.500 0.029 0.000 2.064 95 R HA 0.052 4.390 4.340 -0.003 0.000 0.228 95 R C 2.532 178.903 176.300 0.119 0.000 1.144 95 R CA 0.964 57.110 56.100 0.078 0.000 0.932 95 R CB -0.197 30.128 30.300 0.041 0.000 0.833 95 R HN 0.189 nan 8.270 nan 0.000 0.429 96 R N -0.023 120.515 120.500 0.064 0.000 2.119 96 R HA -0.140 4.198 4.340 -0.003 0.000 0.246 96 R C 2.192 178.528 176.300 0.059 0.000 1.146 96 R CA 2.181 58.312 56.100 0.050 0.000 0.962 96 R CB -0.888 29.428 30.300 0.027 0.000 0.863 96 R HN 0.418 nan 8.270 nan 0.000 0.442 97 T N 1.180 115.774 114.554 0.066 0.000 2.708 97 T HA -0.172 4.176 4.350 -0.003 0.000 0.266 97 T C 1.497 176.254 174.700 0.094 0.000 1.037 97 T CA 1.531 63.669 62.100 0.063 0.000 1.146 97 T CB -0.450 68.450 68.868 0.053 0.000 0.865 97 T HN 0.229 nan 8.240 nan 0.000 0.435 98 F N 2.127 122.064 119.950 -0.022 0.000 2.046 98 F HA -0.171 4.354 4.527 -0.003 0.000 0.297 98 F C 2.448 178.247 175.800 -0.001 0.000 1.123 98 F CA 0.861 58.844 58.000 -0.028 0.000 1.199 98 F CB -0.946 38.028 39.000 -0.044 0.000 0.972 98 F HN -0.035 nan 8.300 nan 0.000 0.474 99 I N 0.498 121.043 120.570 -0.040 0.000 2.118 99 I HA -0.344 3.824 4.170 -0.003 0.000 0.241 99 I C 2.560 178.603 176.117 -0.124 0.000 1.070 99 I CA 2.015 63.217 61.300 -0.164 0.000 1.327 99 I CB -1.379 36.613 38.000 -0.013 0.000 1.034 99 I HN 0.260 nan 8.210 nan 0.000 0.405 100 K N 0.782 121.158 120.400 -0.040 0.000 2.218 100 K HA -0.205 4.113 4.320 -0.003 0.000 0.205 100 K C 2.104 178.695 176.600 -0.014 0.000 1.046 100 K CA 1.726 58.008 56.287 -0.008 0.000 0.933 100 K CB -0.278 32.227 32.500 0.010 0.000 0.728 100 K HN 0.667 nan 8.250 nan 0.000 0.454 101 S N -1.429 114.234 115.700 -0.061 0.000 2.524 101 S HA 0.029 4.497 4.470 -0.003 0.000 0.216 101 S C 1.730 176.306 174.600 -0.040 0.000 0.987 101 S CA 0.111 58.288 58.200 -0.039 0.000 0.909 101 S CB 0.307 63.476 63.200 -0.051 0.000 0.781 101 S HN 0.034 nan 8.310 nan 0.000 0.521 102 V N 3.069 122.918 119.914 -0.107 0.000 2.270 102 V HA 0.004 4.122 4.120 -0.003 0.000 0.245 102 V C -0.459 175.684 176.094 0.083 0.000 1.043 102 V CA 1.715 63.991 62.300 -0.041 0.000 1.014 102 V CB -1.292 30.460 31.823 -0.120 0.000 0.645 102 V HN 0.382 nan 8.190 nan 0.000 0.447 103 P HA -0.094 nan 4.420 nan 0.000 0.213 103 P C -1.354 175.963 177.300 0.027 0.000 1.170 103 P CA 1.926 65.024 63.100 -0.003 0.000 0.898 103 P CB -1.389 30.304 31.700 -0.012 0.000 0.787 104 P HA -0.202 nan 4.420 nan 0.000 0.217 104 P C 1.535 178.885 177.300 0.085 0.000 1.151 104 P CA 1.236 64.365 63.100 0.048 0.000 0.849 104 P CB -0.534 31.204 31.700 0.064 0.000 0.787 105 F N -0.234 119.719 119.950 0.005 0.000 2.060 105 F HA -0.165 4.360 4.527 -0.003 0.000 0.295 105 F C 2.018 177.881 175.800 0.106 0.000 1.120 105 F CA 1.313 59.356 58.000 0.071 0.000 1.205 105 F CB -1.018 38.043 39.000 0.101 0.000 0.986 105 F HN -0.272 nan 8.300 nan 0.000 0.470 106 L N 0.534 121.867 121.223 0.182 0.000 1.971 106 L HA -0.262 4.076 4.340 -0.003 0.000 0.215 106 L C 2.560 179.442 176.870 0.019 0.000 1.072 106 L CA 1.829 56.729 54.840 0.099 0.000 0.758 106 L CB -1.337 40.746 42.059 0.041 0.000 0.889 106 L HN 0.026 nan 8.230 nan 0.000 0.433 107 R N -0.970 119.507 120.500 -0.037 0.000 2.113 107 R HA -0.169 4.169 4.340 -0.003 0.000 0.244 107 R C 2.269 178.488 176.300 -0.136 0.000 1.142 107 R CA 2.033 58.085 56.100 -0.079 0.000 0.953 107 R CB -1.112 29.144 30.300 -0.074 0.000 0.860 107 R HN 0.388 nan 8.270 nan 0.000 0.438 108 T N -0.236 114.185 114.554 -0.223 0.000 2.720 108 T HA -0.117 4.231 4.350 -0.003 0.000 0.268 108 T C 1.068 175.499 174.700 -0.449 0.000 1.037 108 T CA 1.455 63.325 62.100 -0.383 0.000 1.144 108 T CB -0.227 68.274 68.868 -0.612 0.000 0.864 108 T HN 0.379 nan 8.240 nan 0.000 0.444 109 H N -0.362 118.597 119.070 -0.186 0.000 2.551 109 H HA 0.354 4.908 4.556 -0.003 0.000 0.271 109 H C 1.760 176.931 175.328 -0.260 0.000 0.984 109 H CA 0.505 56.446 56.048 -0.178 0.000 1.164 109 H CB 0.170 29.829 29.762 -0.172 0.000 1.437 109 H HN 0.510 nan 8.280 nan 0.000 0.550 110 G N 1.027 109.751 108.800 -0.126 0.000 2.182 110 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.248 110 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.248 110 G C -0.173 174.559 174.900 -0.280 0.000 1.042 110 G CA -0.182 44.800 45.100 -0.197 0.000 0.775 110 G HN 0.195 nan 8.290 nan 0.000 0.501 111 F N -0.031 119.824 119.950 -0.158 0.000 2.368 111 F HA 0.451 4.976 4.527 -0.003 0.000 0.308 111 F C 1.465 177.201 175.800 -0.107 0.000 1.198 111 F CA 0.025 57.942 58.000 -0.138 0.000 1.130 111 F CB 0.679 39.593 39.000 -0.143 0.000 1.300 111 F HN 0.026 nan 8.300 nan 0.000 0.537 112 D N -0.195 120.299 120.400 0.156 0.000 2.469 112 D HA 0.293 4.931 4.640 -0.003 0.000 0.213 112 D C 0.539 176.863 176.300 0.041 0.000 1.135 112 D CA 0.389 54.419 54.000 0.051 0.000 0.834 112 D CB 1.117 41.937 40.800 0.032 0.000 1.009 112 D HN 0.634 nan 8.370 nan 0.000 0.507 113 G N 0.763 109.610 108.800 0.079 0.000 2.342 113 G HA2 0.395 4.353 3.960 -0.003 0.000 0.297 113 G HA3 0.395 4.353 3.960 -0.003 0.000 0.297 113 G C -2.376 172.583 174.900 0.099 0.000 1.313 113 G CA -0.788 44.344 45.100 0.054 0.000 0.830 113 G HN 0.046 nan 8.290 nan 0.000 0.506 114 L N 0.160 121.497 121.223 0.190 0.000 2.362 114 L HA 0.851 5.189 4.340 -0.003 0.000 0.271 114 L C -1.234 175.719 176.870 0.138 0.000 1.002 114 L CA -0.579 54.361 54.840 0.167 0.000 0.818 114 L CB 2.294 44.518 42.059 0.276 0.000 1.298 114 L HN 0.735 nan 8.230 nan 0.000 0.420 115 D N 3.435 123.910 120.400 0.126 0.000 2.375 115 D HA 0.483 5.121 4.640 -0.003 0.000 0.247 115 D C -1.447 174.958 176.300 0.174 0.000 1.061 115 D CA -0.251 53.824 54.000 0.125 0.000 0.834 115 D CB 1.351 42.248 40.800 0.162 0.000 1.247 115 D HN 0.570 nan 8.370 nan 0.000 0.489 116 L N 3.276 124.579 121.223 0.133 0.000 2.277 116 L HA 0.591 4.929 4.340 -0.003 0.000 0.284 116 L C -0.016 176.894 176.870 0.066 0.000 1.028 116 L CA -0.891 54.020 54.840 0.119 0.000 0.835 116 L CB 1.568 43.677 42.059 0.084 0.000 1.215 116 L HN 0.571 nan 8.230 nan 0.000 0.425 117 A N 3.940 126.788 122.820 0.046 0.000 3.094 117 A HA 0.139 4.457 4.320 -0.003 0.000 0.288 117 A C -0.618 176.834 177.584 -0.220 0.000 1.519 117 A CA -0.416 51.562 52.037 -0.098 0.000 1.227 117 A CB -0.254 18.669 19.000 -0.128 0.000 1.175 117 A HN 0.726 nan 8.150 nan 0.000 0.568 118 W N 4.527 125.533 121.300 -0.489 0.000 2.497 118 W HA 0.329 4.987 4.660 -0.003 0.000 0.354 118 W C -0.892 175.339 176.519 -0.480 0.000 1.111 118 W CA -1.068 55.877 57.345 -0.668 0.000 1.510 118 W CB 0.083 29.049 29.460 -0.824 0.000 1.466 118 W HN 0.420 nan 8.180 nan 0.000 0.409 119 L N 9.586 130.728 121.223 -0.135 0.000 2.448 119 L HA -0.001 4.337 4.340 -0.003 0.000 0.278 119 L C -0.762 175.831 176.870 -0.462 0.000 1.201 119 L CA -0.268 54.171 54.840 -0.669 0.000 1.036 119 L CB -1.102 40.333 42.059 -1.040 0.000 1.325 119 L HN 0.266 nan 8.230 nan 0.000 0.441 120 Y N 0.964 121.258 120.300 -0.009 0.000 2.805 120 Y HA -0.125 4.423 4.550 -0.003 0.000 0.044 120 Y C -2.415 173.297 175.900 -0.313 0.000 2.040 120 Y CA -1.429 56.594 58.100 -0.129 0.000 1.187 120 Y CB -1.748 36.715 38.460 0.006 0.000 1.859 120 Y HN 0.476 nan 8.280 nan 0.000 0.293 121 P HA 0.445 nan 4.420 nan 0.000 0.275 121 P C 0.743 177.748 177.300 -0.491 0.000 1.228 121 P CA 0.418 62.906 63.100 -1.020 0.000 0.786 121 P CB 1.180 31.935 31.700 -1.575 0.000 0.927 122 G N 1.219 109.846 108.800 -0.289 0.000 2.557 122 G HA2 0.201 4.159 3.960 -0.003 0.000 0.302 122 G HA3 0.201 4.159 3.960 -0.003 0.000 0.302 122 G C 0.823 175.611 174.900 -0.186 0.000 1.311 122 G CA -0.565 44.437 45.100 -0.162 0.000 1.030 122 G HN 0.393 nan 8.290 nan 0.000 0.509 123 R N -0.263 120.166 120.500 -0.118 0.000 2.083 123 R HA -0.104 4.234 4.340 -0.003 0.000 0.237 123 R C 2.117 178.342 176.300 -0.124 0.000 1.137 123 R CA 1.606 57.639 56.100 -0.112 0.000 0.951 123 R CB -0.155 30.102 30.300 -0.071 0.000 0.851 123 R HN 0.562 nan 8.270 nan 0.000 0.434 124 R N -0.270 120.174 120.500 -0.093 0.000 3.192 124 R HA 0.066 4.404 4.340 -0.003 0.000 0.264 124 R C -0.461 175.768 176.300 -0.119 0.000 1.464 124 R CA 0.379 56.422 56.100 -0.095 0.000 1.309 124 R CB 0.292 30.571 30.300 -0.035 0.000 1.283 124 R HN 0.168 nan 8.270 nan 0.000 0.584 125 D N 0.267 120.553 120.400 -0.189 0.000 2.480 125 D HA -0.047 4.591 4.640 -0.003 0.000 0.243 125 D C 1.131 177.242 176.300 -0.315 0.000 1.120 125 D CA -0.019 53.863 54.000 -0.196 0.000 0.835 125 D CB 0.315 40.962 40.800 -0.255 0.000 1.204 125 D HN 0.305 nan 8.370 nan 0.000 0.513 126 K N 1.950 122.158 120.400 -0.321 0.000 1.987 126 K HA -0.169 4.149 4.320 -0.003 0.000 0.216 126 K C 2.072 178.550 176.600 -0.203 0.000 1.051 126 K CA 1.119 57.244 56.287 -0.270 0.000 0.942 126 K CB 0.135 32.514 32.500 -0.202 0.000 0.722 126 K HN -0.138 nan 8.250 nan 0.000 0.444 127 R N -0.202 120.148 120.500 -0.249 0.000 2.174 127 R HA -0.213 4.125 4.340 -0.003 0.000 0.253 127 R C 1.862 178.146 176.300 -0.026 0.000 1.165 127 R CA 2.354 58.345 56.100 -0.181 0.000 0.984 127 R CB -0.293 29.833 30.300 -0.291 0.000 0.873 127 R HN 0.615 nan 8.270 nan 0.000 0.456 128 H N -1.060 118.021 119.070 0.019 0.000 2.486 128 H HA 0.045 4.599 4.556 -0.003 0.000 0.287 128 H C 2.082 177.487 175.328 0.128 0.000 1.010 128 H CA 0.222 56.320 56.048 0.083 0.000 1.324 128 H CB 0.170 30.012 29.762 0.133 0.000 1.446 128 H HN 0.095 nan 8.280 nan 0.000 0.537 129 L N 0.921 122.236 121.223 0.154 0.000 2.042 129 L HA -0.198 4.140 4.340 -0.003 0.000 0.210 129 L C 1.781 178.707 176.870 0.093 0.000 1.076 129 L CA 1.633 56.538 54.840 0.108 0.000 0.749 129 L CB -0.361 41.551 42.059 -0.245 0.000 0.893 129 L HN 0.333 nan 8.230 nan 0.000 0.432 130 T N 0.089 114.672 114.554 0.047 0.000 2.746 130 T HA -0.169 4.179 4.350 -0.003 0.000 0.267 130 T C 1.905 176.643 174.700 0.063 0.000 1.039 130 T CA 1.341 63.474 62.100 0.056 0.000 1.142 130 T CB -0.343 68.548 68.868 0.039 0.000 0.866 130 T HN 0.553 nan 8.240 nan 0.000 0.444 131 A N 1.174 124.052 122.820 0.096 0.000 1.933 131 A HA -0.000 4.318 4.320 -0.003 0.000 0.218 131 A C 2.262 179.881 177.584 0.058 0.000 1.175 131 A CA 1.373 53.456 52.037 0.077 0.000 0.628 131 A CB -0.754 18.316 19.000 0.117 0.000 0.814 131 A HN 0.447 nan 8.150 nan 0.000 0.444 132 L N -0.372 120.917 121.223 0.110 0.000 2.156 132 L HA -0.053 4.285 4.340 -0.003 0.000 0.208 132 L C 2.223 179.123 176.870 0.051 0.000 1.095 132 L CA 1.568 56.475 54.840 0.112 0.000 0.770 132 L CB -0.215 41.960 42.059 0.193 0.000 0.914 132 L HN 0.128 nan 8.230 nan 0.000 0.439 133 V N -0.180 119.756 119.914 0.037 0.000 2.283 133 V HA -0.240 3.878 4.120 -0.003 0.000 0.243 133 V C 2.598 178.629 176.094 -0.106 0.000 1.039 133 V CA 1.988 64.283 62.300 -0.009 0.000 1.016 133 V CB -0.684 31.168 31.823 0.048 0.000 0.650 133 V HN 0.466 nan 8.190 nan 0.000 0.449 134 K N 0.165 120.468 120.400 -0.161 0.000 2.001 134 K HA -0.270 4.048 4.320 -0.003 0.000 0.214 134 K C 2.200 178.626 176.600 -0.290 0.000 1.050 134 K CA 2.305 58.336 56.287 -0.427 0.000 0.934 134 K CB -0.172 32.125 32.500 -0.338 0.000 0.718 134 K HN 0.531 nan 8.250 nan 0.000 0.443 135 E N 0.008 120.113 120.200 -0.157 0.000 2.072 135 E HA -0.212 4.136 4.350 -0.003 0.000 0.191 135 E C 1.967 178.485 176.600 -0.136 0.000 0.985 135 E CA 1.414 57.749 56.400 -0.108 0.000 0.801 135 E CB -0.071 29.602 29.700 -0.045 0.000 0.750 135 E HN 0.235 nan 8.360 nan 0.000 0.452 136 M N 1.189 120.686 119.600 -0.171 0.000 2.080 136 M HA -0.206 4.272 4.480 -0.003 0.000 0.260 136 M C 2.017 178.010 176.300 -0.513 0.000 1.068 136 M CA 1.649 56.745 55.300 -0.339 0.000 1.109 136 M CB -0.042 32.344 32.600 -0.358 0.000 1.342 136 M HN -0.203 nan 8.290 nan 0.000 0.405 137 K N 0.319 120.498 120.400 -0.368 0.000 2.032 137 K HA -0.047 4.271 4.320 -0.003 0.000 0.209 137 K C 1.837 178.385 176.600 -0.086 0.000 1.048 137 K CA 2.143 58.288 56.287 -0.236 0.000 0.927 137 K CB -1.039 31.412 32.500 -0.082 0.000 0.712 137 K HN 0.408 nan 8.250 nan 0.000 0.441 138 A N 0.546 123.308 122.820 -0.096 0.000 1.948 138 A HA -0.243 4.075 4.320 -0.003 0.000 0.220 138 A C 2.152 179.749 177.584 0.021 0.000 1.177 138 A CA 2.287 54.306 52.037 -0.030 0.000 0.636 138 A CB -0.744 18.222 19.000 -0.056 0.000 0.815 138 A HN 0.586 nan 8.150 nan 0.000 0.449 139 E N -0.927 119.279 120.200 0.009 0.000 2.107 139 E HA -0.118 4.230 4.350 -0.003 0.000 0.191 139 E C 1.569 178.319 176.600 0.249 0.000 0.982 139 E CA 1.076 57.531 56.400 0.092 0.000 0.809 139 E CB -0.421 29.318 29.700 0.065 0.000 0.756 139 E HN 0.468 nan 8.360 nan 0.000 0.459 140 F N 0.944 120.892 119.950 -0.003 0.000 2.095 140 F HA -0.038 4.487 4.527 -0.003 0.000 0.298 140 F C 2.385 178.191 175.800 0.010 0.000 1.104 140 F CA 0.982 58.984 58.000 0.004 0.000 1.232 140 F CB -1.446 37.559 39.000 0.009 0.000 0.987 140 F HN 0.195 nan 8.300 nan 0.000 0.475 141 A N -0.084 122.860 122.820 0.207 0.000 1.865 141 A HA -0.244 4.074 4.320 -0.003 0.000 0.217 141 A C 2.388 180.021 177.584 0.082 0.000 1.191 141 A CA 1.945 54.051 52.037 0.116 0.000 0.623 141 A CB -0.904 18.150 19.000 0.089 0.000 0.826 141 A HN 0.270 nan 8.150 nan 0.000 0.444 142 R N -0.689 119.858 120.500 0.077 0.000 2.103 142 R HA -0.170 4.168 4.340 -0.003 0.000 0.242 142 R C 2.194 178.522 176.300 0.048 0.000 1.142 142 R CA 1.679 57.811 56.100 0.054 0.000 0.960 142 R CB -0.185 30.144 30.300 0.048 0.000 0.858 142 R HN 0.626 nan 8.270 nan 0.000 0.439 143 E N -0.186 120.051 120.200 0.062 0.000 2.478 143 E HA -0.085 4.264 4.350 -0.003 0.000 0.198 143 E C 1.111 177.715 176.600 0.006 0.000 1.046 143 E CA 0.795 57.213 56.400 0.030 0.000 0.870 143 E CB 0.206 29.923 29.700 0.028 0.000 0.818 143 E HN 0.433 nan 8.360 nan 0.000 0.527 144 A N 0.257 123.086 122.820 0.016 0.000 2.169 144 A HA -0.060 4.258 4.320 -0.003 0.000 0.212 144 A C 1.947 179.533 177.584 0.005 0.000 1.153 144 A CA 0.349 52.387 52.037 0.003 0.000 0.756 144 A CB -0.135 18.873 19.000 0.013 0.000 0.813 144 A HN 0.208 nan 8.150 nan 0.000 0.471 145 Q N -0.358 119.449 119.800 0.011 0.000 2.181 145 Q HA -0.114 4.224 4.340 -0.003 0.000 0.205 145 Q C 2.073 178.074 176.000 0.002 0.000 0.980 145 Q CA 1.259 57.067 55.803 0.009 0.000 0.862 145 Q CB -0.380 28.366 28.738 0.013 0.000 0.905 145 Q HN 0.685 nan 8.270 nan 0.000 0.429 146 A N -0.086 122.733 122.820 -0.001 0.000 2.259 146 A HA 0.062 4.380 4.320 -0.003 0.000 0.212 146 A C 1.543 179.120 177.584 -0.011 0.000 1.178 146 A CA 1.078 53.111 52.037 -0.007 0.000 0.734 146 A CB -0.724 18.269 19.000 -0.011 0.000 0.774 146 A HN 0.529 nan 8.150 nan 0.000 0.481 147 G N -2.217 106.577 108.800 -0.010 0.000 2.175 147 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.244 147 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.244 147 G C 0.509 175.399 174.900 -0.016 0.000 0.982 147 G CA 0.731 45.825 45.100 -0.011 0.000 0.641 147 G HN 1.022 nan 8.290 nan 0.000 0.527 148 T N -0.233 114.308 114.554 -0.022 0.000 2.881 148 T HA 0.519 4.867 4.350 -0.003 0.000 0.278 148 T C 0.433 175.116 174.700 -0.029 0.000 0.982 148 T CA 0.273 62.354 62.100 -0.031 0.000 0.989 148 T CB 1.200 70.043 68.868 -0.042 0.000 1.058 148 T HN 0.364 nan 8.240 nan 0.000 0.529 149 E N 1.337 121.517 120.200 -0.033 0.000 2.392 149 E HA 0.138 4.486 4.350 -0.003 0.000 0.264 149 E C 0.143 176.721 176.600 -0.036 0.000 1.024 149 E CA -0.280 56.104 56.400 -0.026 0.000 0.903 149 E CB 0.504 30.189 29.700 -0.025 0.000 0.963 149 E HN 0.405 nan 8.360 nan 0.000 0.432 150 R N 3.428 123.918 120.500 -0.017 0.000 2.585 150 R HA 0.046 4.384 4.340 -0.003 0.000 0.275 150 R C -0.218 176.043 176.300 -0.064 0.000 1.018 150 R CA -0.124 55.962 56.100 -0.023 0.000 1.072 150 R CB 0.324 30.643 30.300 0.032 0.000 0.953 150 R HN 0.533 nan 8.270 nan 0.000 0.419 151 L N 4.813 125.917 121.223 -0.199 0.000 2.439 151 L HA 0.126 4.464 4.340 -0.003 0.000 0.269 151 L C 0.068 176.887 176.870 -0.084 0.000 1.179 151 L CA -0.083 54.568 54.840 -0.317 0.000 0.828 151 L CB 0.467 41.981 42.059 -0.909 0.000 1.106 151 L HN 0.454 nan 8.230 nan 0.000 0.467 152 L N 3.127 124.374 121.223 0.039 0.000 2.379 152 L HA 0.490 4.828 4.340 -0.003 0.000 0.269 152 L C -0.542 176.489 176.870 0.268 0.000 1.084 152 L CA -0.452 54.491 54.840 0.171 0.000 0.802 152 L CB 1.448 43.616 42.059 0.181 0.000 1.175 152 L HN 0.352 nan 8.230 nan 0.000 0.448 153 L N 1.974 123.306 121.223 0.182 0.000 2.409 153 L HA 0.751 5.089 4.340 -0.003 0.000 0.272 153 L C -0.428 176.351 176.870 -0.152 0.000 0.980 153 L CA 0.163 55.068 54.840 0.108 0.000 0.826 153 L CB 1.830 43.916 42.059 0.044 0.000 1.268 153 L HN 0.749 nan 8.230 nan 0.000 0.407 154 S N 3.509 119.083 115.700 -0.211 0.000 2.685 154 S HA 1.044 5.512 4.470 -0.003 0.000 0.282 154 S C -1.048 173.475 174.600 -0.129 0.000 1.159 154 S CA -0.167 57.811 58.200 -0.370 0.000 0.833 154 S CB 1.671 64.334 63.200 -0.894 0.000 1.151 154 S HN 1.413 nan 8.310 nan 0.000 0.485 155 A N 0.098 122.868 122.820 -0.082 0.000 2.539 155 A HA 0.913 5.231 4.320 -0.003 0.000 0.296 155 A C -0.548 177.072 177.584 0.060 0.000 1.073 155 A CA -0.520 51.529 52.037 0.020 0.000 0.700 155 A CB 1.339 20.353 19.000 0.024 0.000 1.296 155 A HN 1.923 nan 8.150 nan 0.000 0.405 156 A N 1.417 124.284 122.820 0.079 0.000 2.280 156 A HA 0.606 4.924 4.320 -0.003 0.000 0.320 156 A C -0.299 177.274 177.584 -0.018 0.000 1.366 156 A CA -0.309 51.764 52.037 0.059 0.000 0.938 156 A CB -0.127 18.905 19.000 0.054 0.000 1.157 156 A HN 1.044 nan 8.150 nan 0.000 0.536 157 V N 1.989 121.846 119.914 -0.094 0.000 2.837 157 V HA 0.452 4.570 4.120 -0.003 0.000 0.310 157 V C 1.185 177.171 176.094 -0.181 0.000 1.059 157 V CA -0.287 61.839 62.300 -0.291 0.000 1.004 157 V CB 1.828 33.339 31.823 -0.521 0.000 1.045 157 V HN 0.975 nan 8.190 nan 0.000 0.465 158 S N 1.708 117.332 115.700 -0.126 0.000 2.626 158 S HA 0.517 4.985 4.470 -0.003 0.000 0.257 158 S C 0.613 175.151 174.600 -0.103 0.000 1.288 158 S CA 0.348 58.557 58.200 0.014 0.000 0.980 158 S CB 1.110 64.368 63.200 0.096 0.000 0.975 158 S HN 1.143 nan 8.310 nan 0.000 0.577 159 A N 0.637 123.400 122.820 -0.094 0.000 2.630 159 A HA 0.520 4.838 4.320 -0.003 0.000 0.287 159 A C 0.452 178.130 177.584 0.155 0.000 1.040 159 A CA 0.108 52.149 52.037 0.006 0.000 0.971 159 A CB -0.236 18.743 19.000 -0.034 0.000 1.241 159 A HN 0.927 nan 8.150 nan 0.000 0.558 160 G N 0.054 108.904 108.800 0.084 0.000 2.320 160 G HA2 0.374 4.332 3.960 -0.003 0.000 0.300 160 G HA3 0.374 4.332 3.960 -0.003 0.000 0.300 160 G C 0.664 175.647 174.900 0.138 0.000 1.126 160 G CA -0.111 45.088 45.100 0.164 0.000 0.896 160 G HN 0.315 nan 8.290 nan 0.000 0.436 161 K N 2.038 122.516 120.400 0.130 0.000 2.049 161 K HA -0.255 4.063 4.320 -0.003 0.000 0.219 161 K C 2.564 179.181 176.600 0.028 0.000 1.056 161 K CA 2.277 58.560 56.287 -0.007 0.000 0.946 161 K CB -0.233 32.016 32.500 -0.418 0.000 0.723 161 K HN 0.438 nan 8.250 nan 0.000 0.453 162 I N 0.582 121.158 120.570 0.011 0.000 2.118 162 I HA -0.280 3.888 4.170 -0.003 0.000 0.241 162 I C 2.689 178.825 176.117 0.033 0.000 1.070 162 I CA 1.495 62.805 61.300 0.017 0.000 1.327 162 I CB -1.768 36.246 38.000 0.022 0.000 1.034 162 I HN 0.543 nan 8.210 nan 0.000 0.405 163 A N 0.299 123.137 122.820 0.031 0.000 1.892 163 A HA -0.215 4.103 4.320 -0.003 0.000 0.218 163 A C 2.515 180.197 177.584 0.164 0.000 1.188 163 A CA 2.420 54.479 52.037 0.036 0.000 0.631 163 A CB -0.994 17.977 19.000 -0.048 0.000 0.822 163 A HN 0.441 nan 8.150 nan 0.000 0.447 164 I N 0.305 120.987 120.570 0.185 0.000 2.226 164 I HA -0.193 3.975 4.170 -0.003 0.000 0.245 164 I C 2.196 178.426 176.117 0.188 0.000 1.100 164 I CA 1.841 63.278 61.300 0.228 0.000 1.374 164 I CB -1.548 36.572 38.000 0.200 0.000 1.057 164 I HN 0.454 nan 8.210 nan 0.000 0.413 165 D N -0.431 120.053 120.400 0.140 0.000 2.149 165 D HA -0.099 4.539 4.640 -0.003 0.000 0.201 165 D C 2.347 178.663 176.300 0.027 0.000 0.972 165 D CA 0.905 54.956 54.000 0.085 0.000 0.835 165 D CB -0.375 40.472 40.800 0.078 0.000 0.966 165 D HN 0.323 nan 8.370 nan 0.000 0.476 166 R N -0.120 120.385 120.500 0.009 0.000 2.055 166 R HA -0.020 4.318 4.340 -0.003 0.000 0.228 166 R C 1.942 178.171 176.300 -0.118 0.000 1.143 166 R CA 1.541 57.612 56.100 -0.049 0.000 0.945 166 R CB -0.226 30.041 30.300 -0.055 0.000 0.841 166 R HN 0.194 nan 8.270 nan 0.000 0.429 167 G N -1.652 107.037 108.800 -0.184 0.000 2.939 167 G HA2 0.060 4.018 3.960 -0.003 0.000 0.216 167 G HA3 0.060 4.018 3.960 -0.003 0.000 0.216 167 G C -0.365 174.214 174.900 -0.535 0.000 1.125 167 G CA -0.159 44.672 45.100 -0.447 0.000 0.766 167 G HN 0.148 nan 8.290 nan 0.000 0.541 168 Y N 0.232 120.440 120.300 -0.154 0.000 2.376 168 Y HA 0.408 4.956 4.550 -0.003 0.000 0.340 168 Y C -0.802 175.032 175.900 -0.109 0.000 0.965 168 Y CA -1.527 56.486 58.100 -0.144 0.000 1.078 168 Y CB 2.018 40.406 38.460 -0.121 0.000 1.193 168 Y HN -0.140 nan 8.280 nan 0.000 0.452 169 D N 3.255 123.681 120.400 0.045 0.000 2.558 169 D HA 0.116 4.754 4.640 -0.003 0.000 0.221 169 D C 1.069 177.376 176.300 0.013 0.000 1.143 169 D CA 0.244 54.250 54.000 0.010 0.000 1.010 169 D CB 0.217 41.016 40.800 -0.003 0.000 1.068 169 D HN 0.447 nan 8.370 nan 0.000 0.511 170 I N 1.900 122.465 120.570 -0.010 0.000 2.145 170 I HA -0.328 3.840 4.170 -0.003 0.000 0.244 170 I C 2.614 178.699 176.117 -0.053 0.000 1.075 170 I CA 1.642 62.912 61.300 -0.050 0.000 1.332 170 I CB -1.189 36.744 38.000 -0.111 0.000 1.033 170 I HN 0.613 nan 8.210 nan 0.000 0.410 171 A N -0.941 121.844 122.820 -0.059 0.000 1.883 171 A HA -0.292 4.026 4.320 -0.003 0.000 0.217 171 A C 2.194 179.748 177.584 -0.050 0.000 1.186 171 A CA 1.821 53.823 52.037 -0.058 0.000 0.624 171 A CB -0.617 18.351 19.000 -0.055 0.000 0.822 171 A HN 0.633 nan 8.150 nan 0.000 0.444 172 Q N -0.688 119.098 119.800 -0.022 0.000 2.123 172 Q HA -0.094 4.244 4.340 -0.003 0.000 0.199 172 Q C 2.314 178.331 176.000 0.028 0.000 0.966 172 Q CA 1.996 57.802 55.803 0.006 0.000 0.845 172 Q CB -0.565 28.204 28.738 0.052 0.000 0.907 172 Q HN 0.879 nan 8.270 nan 0.000 0.439 173 I N -2.792 117.801 120.570 0.037 0.000 3.251 173 I HA 0.065 4.233 4.170 -0.003 0.000 0.277 173 I C 1.914 178.034 176.117 0.006 0.000 1.268 173 I CA 0.851 62.190 61.300 0.065 0.000 1.449 173 I CB -1.066 36.976 38.000 0.071 0.000 1.083 173 I HN 0.013 nan 8.210 nan 0.000 0.464 174 S N 1.224 116.898 115.700 -0.043 0.000 2.414 174 S HA -0.061 4.407 4.470 -0.003 0.000 0.227 174 S C 2.025 176.568 174.600 -0.094 0.000 1.022 174 S CA 1.115 59.283 58.200 -0.052 0.000 0.958 174 S CB -0.646 62.523 63.200 -0.053 0.000 0.797 174 S HN 0.784 nan 8.310 nan 0.000 0.493 175 R N 1.184 121.571 120.500 -0.189 0.000 2.152 175 R HA -0.105 4.234 4.340 -0.003 0.000 0.232 175 R C 1.512 177.552 176.300 -0.433 0.000 1.117 175 R CA 1.435 57.334 56.100 -0.334 0.000 0.981 175 R CB -0.227 29.813 30.300 -0.433 0.000 0.870 175 R HN 0.443 nan 8.270 nan 0.000 0.451 176 H N -0.805 118.262 119.070 -0.005 0.000 2.648 176 H HA 0.225 4.779 4.556 -0.003 0.000 0.265 176 H C 0.185 175.503 175.328 -0.017 0.000 0.961 176 H CA 0.057 56.099 56.048 -0.010 0.000 1.185 176 H CB 0.443 30.194 29.762 -0.018 0.000 1.449 176 H HN 0.125 nan 8.280 nan 0.000 0.523 177 L N 1.114 122.369 121.223 0.053 0.000 2.334 177 L HA 0.139 4.477 4.340 -0.003 0.000 0.275 177 L C 1.145 178.014 176.870 -0.003 0.000 1.036 177 L CA -0.448 54.393 54.840 0.002 0.000 0.807 177 L CB 1.657 43.699 42.059 -0.029 0.000 1.231 177 L HN -0.037 nan 8.230 nan 0.000 0.438 178 D N 1.799 122.174 120.400 -0.041 0.000 2.224 178 D HA 0.005 4.643 4.640 -0.003 0.000 0.205 178 D C -0.368 176.021 176.300 0.148 0.000 0.965 178 D CA 1.424 55.449 54.000 0.042 0.000 0.852 178 D CB 0.334 41.178 40.800 0.074 0.000 0.947 178 D HN 0.325 nan 8.370 nan 0.000 0.494 179 F N -1.549 118.417 119.950 0.025 0.000 2.690 179 F HA 0.358 4.883 4.527 -0.003 0.000 0.311 179 F C -1.266 174.545 175.800 0.018 0.000 1.111 179 F CA -1.415 56.589 58.000 0.006 0.000 1.003 179 F CB 0.499 39.483 39.000 -0.025 0.000 1.283 179 F HN -0.426 nan 8.300 nan 0.000 0.442 180 I N 1.365 122.053 120.570 0.197 0.000 2.336 180 I HA 0.573 4.741 4.170 -0.003 0.000 0.292 180 I C -0.027 176.201 176.117 0.185 0.000 0.991 180 I CA -0.762 60.602 61.300 0.108 0.000 1.227 180 I CB 0.839 38.855 38.000 0.027 0.000 1.366 180 I HN 0.740 nan 8.210 nan 0.000 0.466 181 S N 6.156 121.971 115.700 0.191 0.000 2.423 181 S HA 0.516 4.984 4.470 -0.003 0.000 0.317 181 S C -0.158 174.492 174.600 0.084 0.000 1.065 181 S CA -0.503 57.821 58.200 0.206 0.000 1.111 181 S CB 0.403 63.795 63.200 0.320 0.000 0.968 181 S HN 0.576 nan 8.310 nan 0.000 0.474 182 L N 4.124 125.376 121.223 0.048 0.000 2.361 182 L HA 0.251 4.589 4.340 -0.003 0.000 0.278 182 L C 0.068 176.876 176.870 -0.103 0.000 1.113 182 L CA -0.314 54.509 54.840 -0.029 0.000 0.849 182 L CB 0.454 42.520 42.059 0.010 0.000 1.155 182 L HN 0.572 nan 8.230 nan 0.000 0.452 183 L N 4.594 125.676 121.223 -0.234 0.000 2.416 183 L HA 0.049 4.387 4.340 -0.003 0.000 0.243 183 L C 0.940 177.446 176.870 -0.606 0.000 1.373 183 L CA -0.178 54.311 54.840 -0.586 0.000 1.227 183 L CB -0.768 40.972 42.059 -0.532 0.000 1.428 183 L HN 0.663 nan 8.230 nan 0.000 0.425 184 T N -2.842 111.507 114.554 -0.341 0.000 3.820 184 T HA 0.067 4.415 4.350 -0.003 0.000 0.224 184 T C 0.557 175.239 174.700 -0.029 0.000 0.869 184 T CA -0.224 61.790 62.100 -0.143 0.000 0.932 184 T CB -0.730 68.208 68.868 0.117 0.000 1.259 184 T HN 0.566 nan 8.240 nan 0.000 0.676 185 Y N -2.194 118.035 120.300 -0.118 0.000 2.590 185 Y HA 0.484 5.032 4.550 -0.003 0.000 0.263 185 Y C 0.354 176.305 175.900 0.085 0.000 1.069 185 Y CA -1.452 56.690 58.100 0.069 0.000 1.242 185 Y CB -0.042 38.507 38.460 0.150 0.000 1.357 185 Y HN 0.296 nan 8.280 nan 0.000 0.556 186 D N 0.723 121.073 120.400 -0.083 0.000 3.133 186 D HA 0.255 4.893 4.640 -0.003 0.000 0.288 186 D C 0.210 176.470 176.300 -0.067 0.000 1.346 186 D CA -0.219 53.809 54.000 0.047 0.000 0.934 186 D CB -0.394 40.468 40.800 0.104 0.000 1.042 186 D HN 0.080 nan 8.370 nan 0.000 0.506 187 F N -0.031 120.049 119.950 0.217 0.000 2.103 187 F HA 0.114 4.639 4.527 -0.003 0.000 0.278 187 F C 1.583 177.446 175.800 0.106 0.000 1.176 187 F CA 0.345 58.432 58.000 0.144 0.000 1.116 187 F CB -0.933 38.145 39.000 0.130 0.000 1.030 187 F HN 0.188 nan 8.300 nan 0.000 0.498 188 H N 1.606 120.828 119.070 0.253 0.000 3.659 188 H HA 0.016 4.571 4.556 -0.003 0.000 0.209 188 H C 0.672 176.003 175.328 0.005 0.000 0.999 188 H CA 0.341 56.414 56.048 0.041 0.000 1.398 188 H CB -0.542 29.285 29.762 0.109 0.000 1.608 188 H HN 0.383 nan 8.280 nan 0.000 0.589 189 G N 2.716 111.368 108.800 -0.248 0.000 2.608 189 G HA2 0.151 4.109 3.960 -0.003 0.000 0.212 189 G HA3 0.151 4.109 3.960 -0.003 0.000 0.212 189 G C 1.218 176.068 174.900 -0.083 0.000 1.572 189 G CA 0.302 45.338 45.100 -0.106 0.000 1.064 189 G HN 0.624 nan 8.290 nan 0.000 0.556 190 A N -0.842 122.006 122.820 0.046 0.000 1.877 190 A HA 0.005 4.323 4.320 -0.003 0.000 0.216 190 A C 2.069 179.725 177.584 0.120 0.000 1.186 190 A CA 2.222 54.330 52.037 0.118 0.000 0.620 190 A CB -0.822 18.298 19.000 0.200 0.000 0.822 190 A HN 0.745 nan 8.150 nan 0.000 0.443 191 W N -0.587 120.713 121.300 -0.000 0.000 2.443 191 W HA 0.235 4.893 4.660 -0.003 0.000 0.315 191 W C 0.335 176.833 176.519 -0.036 0.000 1.104 191 W CA -0.052 57.282 57.345 -0.018 0.000 1.299 191 W CB -1.409 28.029 29.460 -0.037 0.000 1.228 191 W HN 0.027 nan 8.180 nan 0.000 0.458 192 R N 2.778 123.098 120.500 -0.299 0.000 3.745 192 R HA -0.220 4.118 4.340 -0.003 0.000 0.146 192 R C 0.605 176.825 176.300 -0.133 0.000 0.603 192 R CA 1.048 56.969 56.100 -0.299 0.000 0.844 192 R CB -0.206 29.581 30.300 -0.855 0.000 1.082 192 R HN 0.507 nan 8.270 nan 0.000 0.279 193 Q N 1.027 120.807 119.800 -0.032 0.000 2.259 193 Q HA 0.049 4.387 4.340 -0.003 0.000 0.228 193 Q C 0.280 176.198 176.000 -0.137 0.000 0.909 193 Q CA 0.311 56.078 55.803 -0.060 0.000 0.948 193 Q CB 0.643 29.378 28.738 -0.005 0.000 1.041 193 Q HN 0.366 nan 8.270 nan 0.000 0.445 194 T N -0.717 113.720 114.554 -0.194 0.000 2.908 194 T HA 0.386 4.734 4.350 -0.003 0.000 0.290 194 T C -0.419 173.997 174.700 -0.473 0.000 1.034 194 T CA -0.590 61.351 62.100 -0.265 0.000 1.010 194 T CB 1.479 70.245 68.868 -0.170 0.000 1.068 194 T HN -0.074 nan 8.240 nan 0.000 0.481 195 V N 2.919 122.384 119.914 -0.747 0.000 2.843 195 V HA 0.638 4.756 4.120 -0.003 0.000 0.305 195 V C 0.985 176.396 176.094 -1.139 0.000 1.065 195 V CA 1.155 62.688 62.300 -1.279 0.000 1.116 195 V CB 0.990 31.908 31.823 -1.507 0.000 0.968 195 V HN 1.131 nan 8.190 nan 0.000 0.487 196 G N 2.891 110.899 108.800 -1.320 0.000 2.451 196 G HA2 0.307 4.265 3.960 -0.003 0.000 0.292 196 G HA3 0.307 4.265 3.960 -0.003 0.000 0.292 196 G C -1.726 173.044 174.900 -0.216 0.000 1.427 196 G CA -0.662 43.827 45.100 -1.017 0.000 0.792 196 G HN 0.669 nan 8.290 nan 0.000 0.498 197 H N 0.007 119.079 119.070 0.003 0.000 2.488 197 H HA 0.281 4.835 4.556 -0.003 0.000 0.322 197 H C 1.420 176.890 175.328 0.237 0.000 1.078 197 H CA 0.100 56.315 56.048 0.277 0.000 1.260 197 H CB 1.365 31.295 29.762 0.279 0.000 1.425 197 H HN 0.818 nan 8.280 nan 0.000 0.471 198 H N 1.333 120.569 119.070 0.277 0.000 2.524 198 H HA 0.007 4.561 4.556 -0.003 0.000 0.282 198 H C 0.335 175.942 175.328 0.465 0.000 1.016 198 H CA 0.771 57.027 56.048 0.347 0.000 1.270 198 H CB 0.397 30.287 29.762 0.214 0.000 1.394 198 H HN 0.275 nan 8.280 nan 0.000 0.568 199 S N -0.599 115.148 115.700 0.078 0.000 2.327 199 S HA 0.381 4.849 4.470 -0.003 0.000 0.203 199 S C -3.089 171.552 174.600 0.068 0.000 1.326 199 S CA -1.434 56.860 58.200 0.157 0.000 1.248 199 S CB 0.757 63.917 63.200 -0.068 0.000 1.199 199 S HN 0.080 nan 8.310 nan 0.000 0.422 200 P HA 0.240 nan 4.420 nan 0.000 0.275 200 P C 0.774 177.943 177.300 -0.217 0.000 1.228 200 P CA -0.724 62.268 63.100 -0.180 0.000 0.786 200 P CB 0.888 32.479 31.700 -0.181 0.000 0.927 201 L N 2.356 123.404 121.223 -0.291 0.000 2.127 201 L HA 0.292 4.631 4.340 -0.003 0.000 0.203 201 L C 0.173 176.677 176.870 -0.610 0.000 1.080 201 L CA 1.772 56.306 54.840 -0.509 0.000 0.768 201 L CB -0.457 41.218 42.059 -0.639 0.000 0.924 201 L HN 0.157 nan 8.230 nan 0.000 0.444 202 F N -0.604 119.236 119.950 -0.182 0.000 2.594 202 F HA 0.423 4.948 4.527 -0.003 0.000 0.335 202 F C 1.685 177.394 175.800 -0.152 0.000 1.058 202 F CA -0.848 57.068 58.000 -0.141 0.000 0.981 202 F CB 0.837 39.786 39.000 -0.084 0.000 1.289 202 F HN -0.123 nan 8.300 nan 0.000 0.490 203 R N 1.395 121.989 120.500 0.156 0.000 2.097 203 R HA 0.143 4.481 4.340 -0.003 0.000 0.236 203 R C 0.307 176.568 176.300 -0.066 0.000 1.135 203 R CA 0.972 57.069 56.100 -0.006 0.000 0.934 203 R CB -1.197 29.101 30.300 -0.004 0.000 0.846 203 R HN 0.928 nan 8.270 nan 0.000 0.431 204 G N 1.391 110.165 108.800 -0.043 0.000 3.402 204 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.686 204 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.686 204 G C -0.431 174.419 174.900 -0.084 0.000 0.983 204 G CA -0.172 44.883 45.100 -0.075 0.000 0.821 204 G HN 0.263 nan 8.290 nan 0.000 0.500 205 N N 0.413 119.076 118.700 -0.061 0.000 2.364 205 N HA -0.058 4.681 4.740 -0.003 0.000 0.183 205 N C 2.050 177.524 175.510 -0.059 0.000 1.022 205 N CA 1.371 54.388 53.050 -0.055 0.000 0.883 205 N CB 0.075 38.540 38.487 -0.037 0.000 0.965 205 N HN 0.474 nan 8.380 nan 0.000 0.438 206 S N 0.160 115.820 115.700 -0.067 0.000 2.768 206 S HA 0.081 4.549 4.470 -0.003 0.000 0.246 206 S C -0.323 174.211 174.600 -0.109 0.000 1.006 206 S CA -0.114 58.042 58.200 -0.073 0.000 1.075 206 S CB 0.099 63.266 63.200 -0.055 0.000 0.786 206 S HN 0.131 nan 8.310 nan 0.000 0.468 207 D N 0.558 120.890 120.400 -0.114 0.000 2.668 207 D HA 0.377 5.015 4.640 -0.003 0.000 0.247 207 D C 0.525 176.744 176.300 -0.135 0.000 1.268 207 D CA -0.180 53.739 54.000 -0.135 0.000 0.842 207 D CB 0.683 41.383 40.800 -0.166 0.000 1.399 207 D HN 0.175 nan 8.370 nan 0.000 0.530 208 A N 0.989 123.738 122.820 -0.118 0.000 1.968 208 A HA 0.049 4.367 4.320 -0.003 0.000 0.217 208 A C 1.131 178.620 177.584 -0.159 0.000 1.169 208 A CA 0.781 52.745 52.037 -0.121 0.000 0.638 208 A CB 0.340 19.284 19.000 -0.093 0.000 0.812 208 A HN 0.289 nan 8.150 nan 0.000 0.446 209 S N -0.710 114.892 115.700 -0.163 0.000 2.496 209 S HA 0.642 5.110 4.470 -0.003 0.000 0.221 209 S C -0.732 173.758 174.600 -0.183 0.000 1.260 209 S CA 0.044 58.127 58.200 -0.195 0.000 1.181 209 S CB 0.214 63.330 63.200 -0.140 0.000 1.136 209 S HN 0.355 nan 8.310 nan 0.000 0.467 213 F N 0.480 120.089 119.950 -0.567 0.000 2.765 213 F HA 0.484 5.009 4.527 -0.003 0.000 0.302 213 F C 0.467 176.035 175.800 -0.386 0.000 1.111 213 F CA 0.102 57.603 58.000 -0.831 0.000 1.359 213 F CB 0.612 39.249 39.000 -0.605 0.000 1.097 213 F HN -0.145 nan 8.300 nan 0.000 0.577 214 S N 1.180 116.717 115.700 -0.272 0.000 2.460 214 S HA 0.299 4.767 4.470 -0.003 0.000 0.211 214 S C -0.448 173.418 174.600 -1.223 0.000 1.312 214 S CA -0.534 57.335 58.200 -0.551 0.000 1.256 214 S CB -0.687 62.416 63.200 -0.162 0.000 1.086 214 S HN 0.491 nan 8.310 nan 0.000 0.507 215 N N -1.043 116.882 118.700 -1.291 0.000 2.823 215 N HA 0.599 5.338 4.740 -0.003 0.000 0.251 215 N C 0.518 175.737 175.510 -0.486 0.000 1.392 215 N CA -0.842 51.619 53.050 -0.981 0.000 0.864 215 N CB 0.482 38.722 38.487 -0.411 0.000 1.481 215 N HN -0.060 nan 8.380 nan 0.000 0.508 216 A N -0.194 122.528 122.820 -0.163 0.000 1.940 216 A HA -0.262 4.056 4.320 -0.003 0.000 0.219 216 A C 1.630 179.168 177.584 -0.076 0.000 1.176 216 A CA 2.015 54.062 52.037 0.016 0.000 0.631 216 A CB -0.931 18.014 19.000 -0.091 0.000 0.814 216 A HN 0.902 nan 8.150 nan 0.000 0.446 217 D N -1.894 118.367 120.400 -0.232 0.000 2.144 217 D HA -0.214 4.424 4.640 -0.003 0.000 0.199 217 D C 1.713 178.108 176.300 0.158 0.000 0.984 217 D CA 1.576 55.541 54.000 -0.058 0.000 0.834 217 D CB -0.148 40.662 40.800 0.016 0.000 0.955 217 D HN 0.566 nan 8.370 nan 0.000 0.465 218 Y N 1.192 121.517 120.300 0.041 0.000 2.184 218 Y HA -0.022 4.526 4.550 -0.003 0.000 0.290 218 Y C 2.408 178.398 175.900 0.149 0.000 1.129 218 Y CA 1.901 60.059 58.100 0.097 0.000 1.144 218 Y CB -0.463 38.039 38.460 0.071 0.000 0.995 218 Y HN 0.029 nan 8.280 nan 0.000 0.513 219 A N -0.555 122.442 122.820 0.295 0.000 1.908 219 A HA -0.188 4.130 4.320 -0.003 0.000 0.218 219 A C 2.298 179.978 177.584 0.159 0.000 1.181 219 A CA 2.186 54.397 52.037 0.289 0.000 0.627 219 A CB -1.350 17.878 19.000 0.380 0.000 0.818 219 A HN 0.351 nan 8.150 nan 0.000 0.445 220 V N -0.486 119.514 119.914 0.143 0.000 2.270 220 V HA -0.198 3.920 4.120 -0.003 0.000 0.245 220 V C 2.741 178.879 176.094 0.073 0.000 1.043 220 V CA 2.299 64.675 62.300 0.128 0.000 1.014 220 V CB -0.869 31.086 31.823 0.220 0.000 0.645 220 V HN 0.547 nan 8.190 nan 0.000 0.447 221 S N -1.316 114.421 115.700 0.061 0.000 2.419 221 S HA -0.218 4.250 4.470 -0.003 0.000 0.235 221 S C 1.813 176.388 174.600 -0.041 0.000 1.019 221 S CA 1.659 59.863 58.200 0.006 0.000 0.982 221 S CB -0.408 62.795 63.200 0.006 0.000 0.789 221 S HN 0.655 nan 8.310 nan 0.000 0.490 222 Y N 1.858 121.985 120.300 -0.287 0.000 2.206 222 Y HA 0.048 4.596 4.550 -0.003 0.000 0.292 222 Y C 2.183 177.994 175.900 -0.148 0.000 1.123 222 Y CA 1.055 58.971 58.100 -0.306 0.000 1.142 222 Y CB -0.427 37.788 38.460 -0.407 0.000 1.006 222 Y HN 0.135 nan 8.280 nan 0.000 0.518 223 M N -0.443 119.092 119.600 -0.109 0.000 2.159 223 M HA -0.223 4.255 4.480 -0.003 0.000 0.263 223 M C 2.255 178.469 176.300 -0.143 0.000 1.063 223 M CA 1.408 56.609 55.300 -0.164 0.000 1.110 223 M CB -1.212 31.346 32.600 -0.069 0.000 1.374 223 M HN 0.337 nan 8.290 nan 0.000 0.411 224 L N -0.880 120.294 121.223 -0.082 0.000 2.046 224 L HA -0.209 4.129 4.340 -0.003 0.000 0.208 224 L C 2.795 179.610 176.870 -0.091 0.000 1.077 224 L CA 1.104 55.906 54.840 -0.063 0.000 0.747 224 L CB -0.682 41.361 42.059 -0.027 0.000 0.896 224 L HN 0.298 nan 8.230 nan 0.000 0.432 225 R N -0.005 120.424 120.500 -0.118 0.000 2.148 225 R HA -0.077 4.261 4.340 -0.003 0.000 0.223 225 R C 1.927 178.122 176.300 -0.176 0.000 1.088 225 R CA 0.835 56.864 56.100 -0.118 0.000 0.985 225 R CB -0.185 30.071 30.300 -0.073 0.000 0.880 225 R HN 0.235 nan 8.270 nan 0.000 0.451 226 L N -0.831 120.221 121.223 -0.284 0.000 2.478 226 L HA 0.077 4.415 4.340 -0.003 0.000 0.223 226 L C 1.445 178.218 176.870 -0.162 0.000 1.140 226 L CA 1.713 56.389 54.840 -0.273 0.000 0.842 226 L CB -0.353 41.470 42.059 -0.393 0.000 0.953 226 L HN 0.489 nan 8.230 nan 0.000 0.452 227 G N -2.156 106.568 108.800 -0.128 0.000 2.367 227 G HA2 -0.110 3.848 3.960 -0.003 0.000 0.181 227 G HA3 -0.110 3.848 3.960 -0.003 0.000 0.181 227 G C 0.514 175.369 174.900 -0.075 0.000 1.000 227 G CA -0.109 44.938 45.100 -0.089 0.000 0.693 227 G HN 0.548 nan 8.290 nan 0.000 0.480 228 A N 1.553 124.325 122.820 -0.080 0.000 2.454 228 A HA 0.676 4.994 4.320 -0.003 0.000 0.260 228 A C -1.841 175.720 177.584 -0.038 0.000 1.106 228 A CA -0.660 51.343 52.037 -0.057 0.000 0.780 228 A CB 0.091 19.056 19.000 -0.058 0.000 1.044 228 A HN 0.152 nan 8.150 nan 0.000 0.498 229 P HA 0.338 nan 4.420 nan 0.000 0.278 229 P C 0.848 178.149 177.300 0.000 0.000 1.238 229 P CA 0.128 63.219 63.100 -0.015 0.000 0.794 229 P CB 1.183 32.876 31.700 -0.012 0.000 0.955 230 A N 3.515 126.336 122.820 0.002 0.000 1.948 230 A HA -0.252 4.066 4.320 -0.003 0.000 0.220 230 A C 1.394 178.994 177.584 0.027 0.000 1.177 230 A CA 2.284 54.330 52.037 0.015 0.000 0.636 230 A CB -1.684 17.322 19.000 0.010 0.000 0.815 230 A HN 0.793 nan 8.150 nan 0.000 0.449 231 N N -1.485 117.226 118.700 0.019 0.000 2.413 231 N HA 0.086 4.824 4.740 -0.003 0.000 0.207 231 N C 0.687 176.223 175.510 0.043 0.000 1.206 231 N CA 0.558 53.621 53.050 0.022 0.000 0.832 231 N CB 0.157 38.646 38.487 0.004 0.000 1.037 231 N HN 0.493 nan 8.380 nan 0.000 0.467 232 K N -0.434 119.999 120.400 0.055 0.000 2.481 232 K HA 0.235 4.553 4.320 -0.003 0.000 0.210 232 K C -0.291 176.376 176.600 0.112 0.000 1.161 232 K CA -0.245 56.099 56.287 0.095 0.000 1.023 232 K CB 0.854 33.397 32.500 0.072 0.000 0.971 232 K HN 0.184 nan 8.250 nan 0.000 0.577 233 L N 2.536 123.805 121.223 0.077 0.000 2.319 233 L HA 0.241 4.579 4.340 -0.003 0.000 0.280 233 L C -0.496 176.429 176.870 0.092 0.000 1.099 233 L CA -0.390 54.497 54.840 0.080 0.000 0.828 233 L CB 1.298 43.393 42.059 0.059 0.000 1.150 233 L HN -0.205 nan 8.230 nan 0.000 0.442 234 V N 5.387 125.367 119.914 0.110 0.000 2.487 234 V HA 0.331 4.449 4.120 -0.003 0.000 0.298 234 V C 0.022 176.185 176.094 0.115 0.000 1.028 234 V CA -0.491 61.867 62.300 0.098 0.000 0.860 234 V CB 1.947 33.813 31.823 0.072 0.000 0.991 234 V HN 0.744 nan 8.190 nan 0.000 0.427 235 M N 4.211 123.880 119.600 0.114 0.000 2.108 235 M HA 0.593 5.071 4.480 -0.003 0.000 0.354 235 M C 0.631 177.024 176.300 0.155 0.000 1.229 235 M CA -0.226 55.147 55.300 0.122 0.000 1.081 235 M CB 0.738 33.413 32.600 0.125 0.000 1.606 235 M HN 0.803 nan 8.290 nan 0.000 0.467 236 G N 4.729 113.628 108.800 0.166 0.000 2.343 236 G HA2 0.434 4.392 3.960 -0.003 0.000 0.254 236 G HA3 0.434 4.392 3.960 -0.003 0.000 0.254 236 G C -0.734 174.380 174.900 0.358 0.000 1.277 236 G CA -0.447 44.843 45.100 0.317 0.000 0.909 236 G HN 0.637 nan 8.290 nan 0.000 0.502 237 I N 5.063 125.843 120.570 0.351 0.000 2.406 237 I HA 0.427 4.595 4.170 -0.003 0.000 0.290 237 I C -1.897 174.340 176.117 0.199 0.000 0.999 237 I CA -2.115 59.320 61.300 0.224 0.000 1.124 237 I CB 1.628 39.703 38.000 0.126 0.000 1.289 237 I HN 0.613 nan 8.210 nan 0.000 0.441 238 P HA 0.334 nan 4.420 nan 0.000 0.284 238 P C 0.086 177.329 177.300 -0.095 0.000 1.258 238 P CA -0.194 62.794 63.100 -0.186 0.000 0.824 238 P CB 1.620 32.995 31.700 -0.542 0.000 1.038 239 T N 1.281 115.850 114.554 0.025 0.000 3.132 239 T HA 0.341 4.689 4.350 -0.003 0.000 0.274 239 T C -0.026 174.794 174.700 0.200 0.000 1.011 239 T CA -0.227 61.924 62.100 0.085 0.000 0.899 239 T CB -0.686 68.268 68.868 0.144 0.000 1.089 239 T HN 0.407 nan 8.240 nan 0.000 0.543 240 F N -0.979 119.031 119.950 0.100 0.000 2.661 240 F HA 0.922 5.447 4.527 -0.003 0.000 0.347 240 F C 0.112 175.966 175.800 0.090 0.000 1.086 240 F CA -1.562 56.475 58.000 0.061 0.000 1.016 240 F CB 0.680 39.676 39.000 -0.006 0.000 1.368 240 F HN -0.111 nan 8.300 nan 0.000 0.505 241 G N 0.253 109.199 108.800 0.242 0.000 2.563 241 G HA2 0.622 4.580 3.960 -0.003 0.000 0.302 241 G HA3 0.622 4.580 3.960 -0.003 0.000 0.302 241 G C -2.103 172.788 174.900 -0.015 0.000 1.301 241 G CA -1.274 43.890 45.100 0.105 0.000 0.965 241 G HN 0.795 nan 8.290 nan 0.000 0.480 242 R N -0.043 120.356 120.500 -0.167 0.000 2.460 242 R HA 0.634 4.973 4.340 -0.003 0.000 0.303 242 R C 0.169 176.283 176.300 -0.310 0.000 0.968 242 R CA -0.364 55.574 56.100 -0.271 0.000 0.889 242 R CB 1.531 31.612 30.300 -0.365 0.000 1.123 242 R HN 0.702 nan 8.270 nan 0.000 0.455 243 S N 2.111 117.552 115.700 -0.433 0.000 2.607 243 S HA 0.691 5.159 4.470 -0.003 0.000 0.303 243 S C -0.872 173.372 174.600 -0.592 0.000 1.086 243 S CA -0.716 57.263 58.200 -0.368 0.000 0.995 243 S CB 1.323 64.376 63.200 -0.245 0.000 1.084 243 S HN 0.323 nan 8.310 nan 0.000 0.507 244 F N -0.230 119.831 119.950 0.185 0.000 2.578 244 F HA 0.471 4.996 4.527 -0.003 0.000 0.311 244 F C 0.280 176.159 175.800 0.131 0.000 1.094 244 F CA -0.673 57.408 58.000 0.135 0.000 0.923 244 F CB 2.317 41.380 39.000 0.105 0.000 1.230 244 F HN 0.517 nan 8.300 nan 0.000 0.450 245 T N 4.508 119.229 114.554 0.278 0.000 2.728 245 T HA 0.480 4.828 4.350 -0.003 0.000 0.296 245 T C 0.423 175.223 174.700 0.167 0.000 0.940 245 T CA -0.385 61.831 62.100 0.193 0.000 1.013 245 T CB 0.077 69.023 68.868 0.130 0.000 0.912 245 T HN 0.293 nan 8.240 nan 0.000 0.484 246 L N 1.893 123.211 121.223 0.158 0.000 2.470 246 L HA 0.466 4.804 4.340 -0.003 0.000 0.243 246 L C 1.166 178.071 176.870 0.059 0.000 1.227 246 L CA -0.449 54.447 54.840 0.092 0.000 0.824 246 L CB 0.214 42.341 42.059 0.114 0.000 1.175 246 L HN 0.690 nan 8.230 nan 0.000 0.503 247 A N 0.252 123.086 122.820 0.025 0.000 2.594 247 A HA 0.508 4.826 4.320 -0.003 0.000 0.292 247 A C -0.131 177.464 177.584 0.018 0.000 1.026 247 A CA 0.330 52.380 52.037 0.022 0.000 0.983 247 A CB 0.134 19.139 19.000 0.008 0.000 1.233 247 A HN 0.673 nan 8.150 nan 0.000 0.519 248 S N -2.515 113.201 115.700 0.028 0.000 2.688 248 S HA 0.241 4.709 4.470 -0.003 0.000 0.269 248 S C 0.352 174.979 174.600 0.045 0.000 1.060 248 S CA 0.285 58.502 58.200 0.028 0.000 0.844 248 S CB 0.107 63.314 63.200 0.011 0.000 1.095 248 S HN 0.471 nan 8.310 nan 0.000 0.466 249 S N 0.076 115.804 115.700 0.047 0.000 2.547 249 S HA 0.055 4.523 4.470 -0.003 0.000 0.235 249 S C 0.697 175.338 174.600 0.069 0.000 0.980 249 S CA 0.345 58.583 58.200 0.063 0.000 0.941 249 S CB -0.459 62.774 63.200 0.055 0.000 0.763 249 S HN 0.621 nan 8.310 nan 0.000 0.532 250 K N 2.152 122.579 120.400 0.045 0.000 2.336 250 K HA 0.105 4.423 4.320 -0.003 0.000 0.290 250 K C 0.554 177.185 176.600 0.051 0.000 1.067 250 K CA 0.187 56.496 56.287 0.037 0.000 0.962 250 K CB 0.270 32.771 32.500 0.002 0.000 1.008 250 K HN 0.019 nan 8.250 nan 0.000 0.467 251 T N 2.357 116.980 114.554 0.114 0.000 3.014 251 T HA -0.029 4.319 4.350 -0.003 0.000 0.250 251 T C 0.095 174.943 174.700 0.246 0.000 1.060 251 T CA 0.254 62.490 62.100 0.227 0.000 1.040 251 T CB 0.096 69.145 68.868 0.303 0.000 0.971 251 T HN 0.815 nan 8.240 nan 0.000 0.497 252 D N 0.230 120.711 120.400 0.134 0.000 2.447 252 D HA 0.297 4.935 4.640 -0.003 0.000 0.265 252 D C -0.002 176.316 176.300 0.030 0.000 1.250 252 D CA -0.666 53.410 54.000 0.127 0.000 1.046 252 D CB 0.165 41.016 40.800 0.085 0.000 1.095 252 D HN -0.059 nan 8.370 nan 0.000 0.555 253 V N 0.339 120.303 119.914 0.084 0.000 2.742 253 V HA 0.158 4.276 4.120 -0.003 0.000 0.302 253 V C 1.754 177.803 176.094 -0.076 0.000 1.133 253 V CA 1.034 63.369 62.300 0.059 0.000 1.284 253 V CB -0.671 31.212 31.823 0.099 0.000 0.850 253 V HN 1.012 nan 8.190 nan 0.000 0.494 254 G N 3.344 112.039 108.800 -0.176 0.000 2.379 254 G HA2 -0.089 3.869 3.960 -0.003 0.000 0.297 254 G HA3 -0.089 3.869 3.960 -0.003 0.000 0.297 254 G C 0.411 175.187 174.900 -0.207 0.000 1.004 254 G CA 0.348 45.320 45.100 -0.214 0.000 0.921 254 G HN 1.726 nan 8.290 nan 0.000 0.511 255 A N 0.285 122.956 122.820 -0.249 0.000 2.366 255 A HA 0.755 5.073 4.320 -0.003 0.000 0.249 255 A C -0.867 176.576 177.584 -0.235 0.000 1.084 255 A CA -0.685 51.233 52.037 -0.199 0.000 0.794 255 A CB 0.631 19.532 19.000 -0.164 0.000 1.034 255 A HN 0.318 nan 8.150 nan 0.000 0.491 256 P HA 0.489 nan 4.420 nan 0.000 0.276 256 P C -0.592 176.618 177.300 -0.150 0.000 1.252 256 P CA -0.183 62.832 63.100 -0.142 0.000 0.802 256 P CB 0.933 32.586 31.700 -0.078 0.000 1.035 257 I N 0.025 120.518 120.570 -0.129 0.000 2.865 257 I HA 0.237 4.405 4.170 -0.003 0.000 0.302 257 I C 1.337 177.444 176.117 -0.018 0.000 1.140 257 I CA -0.229 61.015 61.300 -0.093 0.000 1.021 257 I CB 1.436 39.320 38.000 -0.192 0.000 1.233 257 I HN 0.655 nan 8.210 nan 0.000 0.427 258 S N 1.907 117.625 115.700 0.031 0.000 2.502 258 S HA 0.587 5.056 4.470 -0.003 0.000 0.215 258 S C 0.574 175.214 174.600 0.067 0.000 1.009 258 S CA 0.751 58.978 58.200 0.044 0.000 0.908 258 S CB 0.051 63.280 63.200 0.047 0.000 0.801 258 S HN 2.083 nan 8.310 nan 0.000 0.505 259 G N 0.775 109.639 108.800 0.107 0.000 2.343 259 G HA2 0.356 4.314 3.960 -0.003 0.000 0.289 259 G HA3 0.356 4.314 3.960 -0.003 0.000 0.289 259 G C -3.573 171.436 174.900 0.182 0.000 1.295 259 G CA -0.692 44.484 45.100 0.127 0.000 0.869 259 G HN 0.152 nan 8.290 nan 0.000 0.522 260 P HA 0.443 nan 4.420 nan 0.000 0.274 260 P C 0.865 178.190 177.300 0.042 0.000 1.231 260 P CA 0.488 63.628 63.100 0.067 0.000 0.790 260 P CB 0.766 32.464 31.700 -0.004 0.000 0.951 261 G N 1.029 109.823 108.800 -0.011 0.000 2.771 261 G HA2 0.261 4.219 3.960 -0.003 0.000 0.242 261 G HA3 0.261 4.219 3.960 -0.003 0.000 0.242 261 G C 0.372 175.267 174.900 -0.008 0.000 1.233 261 G CA -0.387 44.715 45.100 0.004 0.000 0.858 261 G HN 0.568 nan 8.290 nan 0.000 0.591 262 I N -1.353 119.225 120.570 0.013 0.000 2.882 262 I HA 0.460 4.629 4.170 -0.003 0.000 0.286 262 I C -1.890 174.216 176.117 -0.017 0.000 1.139 262 I CA -2.235 59.071 61.300 0.010 0.000 1.379 262 I CB 0.124 38.145 38.000 0.034 0.000 1.410 262 I HN 0.490 nan 8.210 nan 0.000 0.594 263 P HA 0.382 nan 4.420 nan 0.000 0.272 263 P C 0.351 177.637 177.300 -0.023 0.000 1.230 263 P CA 0.214 63.300 63.100 -0.025 0.000 0.788 263 P CB 0.152 31.844 31.700 -0.012 0.000 0.949 264 G N 0.828 109.612 108.800 -0.026 0.000 2.527 264 G HA2 0.034 3.992 3.960 -0.003 0.000 0.248 264 G HA3 0.034 3.992 3.960 -0.003 0.000 0.248 264 G C 0.832 175.716 174.900 -0.027 0.000 1.231 264 G CA -0.451 44.640 45.100 -0.014 0.000 0.838 264 G HN 0.465 nan 8.290 nan 0.000 0.570 265 R N 0.688 121.128 120.500 -0.099 0.000 2.152 265 R HA -0.052 4.286 4.340 -0.003 0.000 0.232 265 R C 1.263 177.365 176.300 -0.330 0.000 1.117 265 R CA 1.444 57.370 56.100 -0.289 0.000 0.981 265 R CB -0.087 29.895 30.300 -0.530 0.000 0.870 265 R HN 0.646 nan 8.270 nan 0.000 0.451 266 F N -2.800 117.213 119.950 0.105 0.000 2.592 266 F HA 0.148 4.672 4.527 -0.004 0.000 0.280 266 F C 2.328 178.199 175.800 0.118 0.000 1.083 266 F CA 0.175 58.262 58.000 0.145 0.000 1.365 266 F CB -0.297 38.848 39.000 0.243 0.000 1.100 266 F HN -0.158 nan 8.300 nan 0.000 0.633 267 T N -0.227 114.477 114.554 0.250 0.000 3.023 267 T HA -0.028 4.320 4.350 -0.003 0.000 0.266 267 T C 0.436 175.197 174.700 0.102 0.000 1.093 267 T CA 0.372 62.557 62.100 0.141 0.000 1.129 267 T CB -0.364 68.513 68.868 0.016 0.000 0.899 267 T HN 0.023 nan 8.240 nan 0.000 0.491 268 K N 2.207 122.652 120.400 0.075 0.000 5.163 268 K HA -0.184 4.134 4.320 -0.003 0.000 0.320 268 K C -0.391 176.222 176.600 0.022 0.000 0.822 268 K CA 0.550 56.864 56.287 0.045 0.000 0.981 268 K CB -0.830 31.710 32.500 0.067 0.000 1.877 268 K HN 0.514 nan 8.250 nan 0.000 0.400 269 E N 2.070 122.264 120.200 -0.010 0.000 3.397 269 E HA 0.018 4.367 4.350 -0.003 0.000 0.380 269 E C -1.213 175.350 176.600 -0.063 0.000 0.989 269 E CA -0.529 55.848 56.400 -0.038 0.000 0.783 269 E CB 0.860 30.531 29.700 -0.049 0.000 1.334 269 E HN 0.206 nan 8.360 nan 0.000 0.457 270 K N 1.208 121.575 120.400 -0.055 0.000 2.491 270 K HA 0.154 4.472 4.320 -0.003 0.000 0.279 270 K C 0.953 177.497 176.600 -0.093 0.000 1.026 270 K CA 1.645 57.897 56.287 -0.058 0.000 1.070 270 K CB 0.582 33.061 32.500 -0.035 0.000 0.887 270 K HN 0.831 nan 8.250 nan 0.000 0.481 271 G N 1.648 110.377 108.800 -0.118 0.000 2.345 271 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.218 271 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.218 271 G C 0.170 174.947 174.900 -0.205 0.000 1.058 271 G CA -0.155 44.837 45.100 -0.179 0.000 0.632 271 G HN 0.471 nan 8.290 nan 0.000 0.508 272 I N 2.137 122.602 120.570 -0.175 0.000 2.488 272 I HA 0.773 4.941 4.170 -0.003 0.000 0.299 272 I C 0.467 176.504 176.117 -0.134 0.000 0.984 272 I CA -0.662 60.539 61.300 -0.166 0.000 1.250 272 I CB 1.301 39.163 38.000 -0.230 0.000 1.389 272 I HN 0.346 nan 8.210 nan 0.000 0.488 273 L N 4.152 125.313 121.223 -0.104 0.000 2.408 273 L HA 0.706 5.044 4.340 -0.003 0.000 0.268 273 L C 0.287 177.094 176.870 -0.104 0.000 0.986 273 L CA -0.687 54.071 54.840 -0.136 0.000 0.820 273 L CB 1.954 43.892 42.059 -0.201 0.000 1.303 273 L HN 0.769 nan 8.230 nan 0.000 0.411 274 A N 1.369 124.046 122.820 -0.238 0.000 2.351 274 A HA 0.125 4.443 4.320 -0.003 0.000 0.257 274 A C 0.343 177.772 177.584 -0.259 0.000 1.087 274 A CA 0.007 51.846 52.037 -0.330 0.000 0.798 274 A CB 0.157 18.630 19.000 -0.879 0.000 1.033 274 A HN 0.771 nan 8.150 nan 0.000 0.488 275 Y N 1.550 121.739 120.300 -0.185 0.000 2.315 275 Y HA -0.300 4.248 4.550 -0.003 0.000 0.288 275 Y C 1.850 177.686 175.900 -0.106 0.000 1.154 275 Y CA 2.664 60.715 58.100 -0.082 0.000 1.229 275 Y CB -0.537 37.950 38.460 0.045 0.000 0.980 275 Y HN 0.823 nan 8.280 nan 0.000 0.540 276 Y N -1.288 118.895 120.300 -0.195 0.000 2.314 276 Y HA 0.017 4.565 4.550 -0.003 0.000 0.293 276 Y C 1.801 177.444 175.900 -0.428 0.000 1.129 276 Y CA 1.071 58.913 58.100 -0.430 0.000 1.201 276 Y CB -1.139 36.910 38.460 -0.685 0.000 0.999 276 Y HN 0.139 nan 8.280 nan 0.000 0.541 277 E N 0.702 120.696 120.200 -0.343 0.000 2.158 277 E HA -0.071 4.277 4.350 -0.003 0.000 0.191 277 E C 2.233 178.760 176.600 -0.121 0.000 0.982 277 E CA 1.239 57.573 56.400 -0.111 0.000 0.823 277 E CB -0.192 29.447 29.700 -0.102 0.000 0.766 277 E HN 0.406 nan 8.360 nan 0.000 0.468 278 I N 0.801 121.212 120.570 -0.266 0.000 2.286 278 I HA -0.250 3.918 4.170 -0.003 0.000 0.248 278 I C 2.462 178.368 176.117 -0.351 0.000 1.115 278 I CA 0.763 61.866 61.300 -0.329 0.000 1.392 278 I CB -0.854 36.894 38.000 -0.420 0.000 1.065 278 I HN 0.454 nan 8.210 nan 0.000 0.418 279 c N 0.039 118.373 118.600 -0.443 0.000 2.425 279 c HA -0.188 4.381 4.570 -0.003 0.000 0.277 279 c C 2.604 176.541 174.090 -0.254 0.000 1.280 279 c CA 1.511 57.610 56.329 -0.383 0.000 1.744 279 c CB -1.197 41.122 42.510 -0.318 0.000 1.989 279 c HN 0.683 nan 8.230 nan 0.000 0.491 280 D N -0.570 119.797 120.400 -0.054 0.000 2.162 280 D HA -0.106 4.532 4.640 -0.003 0.000 0.203 280 D C 1.818 178.135 176.300 0.029 0.000 0.967 280 D CA 0.632 54.674 54.000 0.069 0.000 0.840 280 D CB -0.300 40.652 40.800 0.254 0.000 0.972 280 D HN 0.439 nan 8.370 nan 0.000 0.482 281 F N 0.275 120.144 119.950 -0.135 0.000 2.202 281 F HA -0.105 4.420 4.527 -0.002 0.000 0.301 281 F C 1.707 177.402 175.800 -0.174 0.000 1.082 281 F CA 0.747 58.668 58.000 -0.132 0.000 1.313 281 F CB -0.058 38.843 39.000 -0.166 0.000 1.024 281 F HN 0.003 nan 8.300 nan 0.000 0.495 282 L N 0.205 121.325 121.223 -0.171 0.000 2.046 282 L HA -0.193 4.146 4.340 -0.003 0.000 0.208 282 L C 0.887 177.593 176.870 -0.273 0.000 1.077 282 L CA 1.224 55.907 54.840 -0.262 0.000 0.747 282 L CB -1.425 40.445 42.059 -0.316 0.000 0.896 282 L HN 0.052 nan 8.230 nan 0.000 0.432 283 H N 0.502 119.498 119.070 -0.123 0.000 3.217 283 H HA 0.256 4.811 4.556 -0.002 0.000 0.272 283 H C 1.463 176.695 175.328 -0.160 0.000 0.929 283 H CA 0.762 56.743 56.048 -0.111 0.000 1.425 283 H CB -0.450 29.269 29.762 -0.072 0.000 1.505 283 H HN 0.381 nan 8.280 nan 0.000 0.542 284 G N 1.857 110.636 108.800 -0.035 0.000 2.157 284 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.239 284 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.239 284 G C 0.393 175.191 174.900 -0.169 0.000 0.982 284 G CA 0.055 45.101 45.100 -0.091 0.000 0.650 284 G HN 0.920 nan 8.290 nan 0.000 0.527 285 A N -0.393 122.294 122.820 -0.221 0.000 2.294 285 A HA 0.870 5.188 4.320 -0.003 0.000 0.330 285 A C 0.376 177.861 177.584 -0.165 0.000 1.133 285 A CA 0.427 52.317 52.037 -0.246 0.000 0.836 285 A CB 1.003 19.785 19.000 -0.364 0.000 1.190 285 A HN 0.690 nan 8.150 nan 0.000 0.492 286 T N 2.008 116.465 114.554 -0.162 0.000 2.767 286 T HA 0.517 4.865 4.350 -0.003 0.000 0.288 286 T C 0.426 174.888 174.700 -0.397 0.000 0.963 286 T CA 0.001 61.951 62.100 -0.249 0.000 1.019 286 T CB 0.626 69.358 68.868 -0.227 0.000 0.923 286 T HN 0.854 nan 8.240 nan 0.000 0.468 287 T N 1.483 115.784 114.554 -0.421 0.000 2.928 287 T HA 0.642 4.990 4.350 -0.003 0.000 0.284 287 T C -0.613 173.643 174.700 -0.740 0.000 1.008 287 T CA -0.840 60.998 62.100 -0.436 0.000 1.057 287 T CB 1.105 69.861 68.868 -0.187 0.000 1.018 287 T HN 0.572 nan 8.240 nan 0.000 0.493 288 H N 0.344 119.100 119.070 -0.523 0.000 2.960 288 H HA 0.707 5.262 4.556 -0.003 0.000 0.338 288 H C -0.755 174.116 175.328 -0.761 0.000 1.261 288 H CA -1.006 54.650 56.048 -0.653 0.000 1.136 288 H CB 2.090 31.316 29.762 -0.892 0.000 1.875 288 H HN 0.727 nan 8.280 nan 0.000 0.550 289 R N 1.085 121.353 120.500 -0.387 0.000 2.518 289 R HA 0.249 4.587 4.340 -0.003 0.000 0.287 289 R C -1.363 174.891 176.300 -0.077 0.000 1.135 289 R CA -0.469 55.468 56.100 -0.271 0.000 0.967 289 R CB 0.854 31.074 30.300 -0.132 0.000 1.212 289 R HN 0.364 nan 8.270 nan 0.000 0.422 290 F N 4.873 124.925 119.950 0.169 0.000 2.571 290 F HA 0.037 4.563 4.527 -0.003 0.000 0.384 290 F C 1.735 177.564 175.800 0.048 0.000 1.058 290 F CA 0.074 58.158 58.000 0.140 0.000 1.200 290 F CB 0.748 39.818 39.000 0.117 0.000 1.077 290 F HN 0.571 nan 8.300 nan 0.000 0.558 291 R N 0.452 121.083 120.500 0.219 0.000 2.090 291 R HA -0.013 4.325 4.340 -0.003 0.000 0.219 291 R C 1.285 177.654 176.300 0.115 0.000 1.100 291 R CA 0.620 56.794 56.100 0.123 0.000 0.991 291 R CB -0.437 29.912 30.300 0.082 0.000 0.893 291 R HN 0.354 nan 8.270 nan 0.000 0.443 292 D N 1.675 122.140 120.400 0.108 0.000 2.421 292 D HA -0.242 4.396 4.640 -0.003 0.000 0.195 292 D C 1.868 178.235 176.300 0.112 0.000 1.022 292 D CA 2.069 56.110 54.000 0.068 0.000 0.871 292 D CB -0.320 40.503 40.800 0.038 0.000 1.026 292 D HN 0.396 nan 8.370 nan 0.000 0.462 293 Q N -0.168 119.691 119.800 0.099 0.000 2.432 293 Q HA 0.025 4.363 4.340 -0.003 0.000 0.205 293 Q C -0.149 175.885 176.000 0.056 0.000 0.945 293 Q CA 0.180 56.024 55.803 0.069 0.000 0.924 293 Q CB 0.022 28.712 28.738 -0.080 0.000 1.016 293 Q HN 0.354 nan 8.270 nan 0.000 0.503 294 Q N -1.046 118.814 119.800 0.101 0.000 2.447 294 Q HA -0.159 4.179 4.340 -0.003 0.000 0.348 294 Q C -0.946 175.020 176.000 -0.058 0.000 1.421 294 Q CA 0.472 56.304 55.803 0.047 0.000 0.978 294 Q CB -2.695 26.091 28.738 0.080 0.000 1.191 294 Q HN 0.200 nan 8.270 nan 0.000 0.371 295 V N -3.534 116.329 119.914 -0.084 0.000 3.012 295 V HA 0.841 4.959 4.120 -0.003 0.000 0.307 295 V C -2.620 173.376 176.094 -0.164 0.000 1.166 295 V CA -2.155 60.004 62.300 -0.235 0.000 0.974 295 V CB 2.233 33.687 31.823 -0.616 0.000 1.040 295 V HN 0.214 nan 8.190 nan 0.000 0.428 296 P HA 0.576 nan 4.420 nan 0.000 0.285 296 P C -1.890 175.249 177.300 -0.269 0.000 1.269 296 P CA -0.298 62.582 63.100 -0.367 0.000 0.844 296 P CB 1.632 32.978 31.700 -0.591 0.000 1.094 297 Y N -1.084 119.000 120.300 -0.360 0.000 2.605 297 Y HA 0.878 5.426 4.550 -0.003 0.000 0.343 297 Y C -1.132 174.625 175.900 -0.238 0.000 1.036 297 Y CA -1.602 56.231 58.100 -0.445 0.000 1.065 297 Y CB 0.842 38.709 38.460 -0.989 0.000 1.288 297 Y HN 0.626 nan 8.280 nan 0.000 0.481 298 A N 0.634 123.379 122.820 -0.125 0.000 2.532 298 A HA 0.979 5.297 4.320 -0.003 0.000 0.290 298 A C -1.146 176.470 177.584 0.053 0.000 1.143 298 A CA -0.579 51.439 52.037 -0.033 0.000 0.728 298 A CB 1.492 20.574 19.000 0.137 0.000 1.317 298 A HN 1.045 nan 8.150 nan 0.000 0.414 299 T N -0.020 114.625 114.554 0.152 0.000 2.932 299 T HA 0.698 5.046 4.350 -0.003 0.000 0.318 299 T C -1.059 173.709 174.700 0.113 0.000 1.265 299 T CA -0.816 61.438 62.100 0.256 0.000 1.036 299 T CB 1.754 70.800 68.868 0.297 0.000 1.209 299 T HN 0.701 nan 8.240 nan 0.000 0.484 300 K N 0.776 121.251 120.400 0.126 0.000 2.561 300 K HA 0.509 4.827 4.320 -0.003 0.000 0.254 300 K C 0.779 177.416 176.600 0.062 0.000 0.942 300 K CA 0.199 56.450 56.287 -0.060 0.000 0.818 300 K CB 1.640 33.873 32.500 -0.444 0.000 1.306 300 K HN 1.080 nan 8.250 nan 0.000 0.435 301 G N 3.670 112.498 108.800 0.047 0.000 2.685 301 G HA2 -0.410 3.548 3.960 -0.003 0.000 0.329 301 G HA3 -0.410 3.548 3.960 -0.003 0.000 0.329 301 G C 0.117 175.094 174.900 0.129 0.000 1.271 301 G CA 0.968 46.115 45.100 0.077 0.000 1.003 301 G HN 0.824 nan 8.290 nan 0.000 0.549 302 N N 0.900 119.685 118.700 0.142 0.000 2.380 302 N HA 0.235 4.974 4.740 -0.003 0.000 0.255 302 N C -0.037 175.606 175.510 0.222 0.000 1.158 302 N CA 0.171 53.319 53.050 0.165 0.000 0.878 302 N CB 0.677 39.238 38.487 0.123 0.000 1.138 302 N HN 0.560 nan 8.380 nan 0.000 0.509 303 Q N 0.383 120.356 119.800 0.288 0.000 2.322 303 Q HA 0.242 4.580 4.340 -0.003 0.000 0.265 303 Q C -1.522 174.753 176.000 0.459 0.000 0.985 303 Q CA -0.286 55.727 55.803 0.350 0.000 0.849 303 Q CB 1.960 30.937 28.738 0.399 0.000 1.274 303 Q HN 0.488 nan 8.270 nan 0.000 0.449 304 W N 3.738 125.176 121.300 0.230 0.000 2.471 304 W HA 0.531 5.189 4.660 -0.003 0.000 0.318 304 W C -1.271 175.359 176.519 0.185 0.000 1.034 304 W CA -0.589 56.915 57.345 0.265 0.000 1.224 304 W CB 1.063 30.686 29.460 0.272 0.000 1.335 304 W HN 0.272 nan 8.180 nan 0.000 0.452 305 V N 6.407 126.264 119.914 -0.095 0.000 2.378 305 V HA 0.606 4.724 4.120 -0.003 0.000 0.288 305 V C 0.160 176.088 176.094 -0.276 0.000 1.016 305 V CA -0.911 61.271 62.300 -0.198 0.000 0.840 305 V CB 1.087 32.650 31.823 -0.433 0.000 0.994 305 V HN 0.664 nan 8.190 nan 0.000 0.431 306 A N 6.407 129.132 122.820 -0.160 0.000 2.269 306 A HA 0.778 5.096 4.320 -0.003 0.000 0.302 306 A C -0.701 176.913 177.584 0.049 0.000 1.266 306 A CA -0.199 51.727 52.037 -0.184 0.000 0.894 306 A CB -0.000 18.961 19.000 -0.064 0.000 1.147 306 A HN 1.067 nan 8.150 nan 0.000 0.537 307 Y N -0.385 119.903 120.300 -0.019 0.000 2.715 307 Y HA 0.775 5.323 4.550 -0.003 0.000 0.331 307 Y C -1.288 174.706 175.900 0.156 0.000 1.197 307 Y CA -1.848 56.309 58.100 0.096 0.000 1.079 307 Y CB 0.740 39.242 38.460 0.071 0.000 1.298 307 Y HN 0.457 nan 8.280 nan 0.000 0.477 308 D N 1.116 121.609 120.400 0.155 0.000 2.375 308 D HA 0.361 4.999 4.640 -0.003 0.000 0.247 308 D C -1.353 174.976 176.300 0.048 0.000 1.061 308 D CA -0.395 53.590 54.000 -0.024 0.000 0.834 308 D CB 1.475 42.246 40.800 -0.048 0.000 1.247 308 D HN 0.636 nan 8.370 nan 0.000 0.489 309 D N 0.218 120.609 120.400 -0.015 0.000 2.525 309 D HA 0.148 4.786 4.640 -0.003 0.000 0.249 309 D C 0.864 177.140 176.300 -0.039 0.000 1.072 309 D CA -0.603 53.436 54.000 0.066 0.000 1.067 309 D CB 0.638 41.619 40.800 0.302 0.000 1.282 309 D HN 0.200 nan 8.370 nan 0.000 0.587 310 Q N -0.827 118.974 119.800 0.002 0.000 2.096 310 Q HA -0.263 4.075 4.340 -0.003 0.000 0.208 310 Q C 1.483 177.481 176.000 -0.005 0.000 0.993 310 Q CA 2.102 57.903 55.803 -0.004 0.000 0.862 310 Q CB -0.123 28.642 28.738 0.045 0.000 0.915 310 Q HN 0.589 nan 8.270 nan 0.000 0.416 311 E N 0.339 120.543 120.200 0.007 0.000 2.077 311 E HA -0.173 4.175 4.350 -0.003 0.000 0.193 311 E C 2.008 178.596 176.600 -0.020 0.000 0.989 311 E CA 1.752 58.152 56.400 -0.001 0.000 0.800 311 E CB -0.107 29.595 29.700 0.003 0.000 0.746 311 E HN 0.359 nan 8.360 nan 0.000 0.452 312 S N -0.989 114.684 115.700 -0.045 0.000 2.377 312 S HA -0.066 4.402 4.470 -0.003 0.000 0.223 312 S C 2.171 176.737 174.600 -0.057 0.000 1.030 312 S CA 0.934 59.095 58.200 -0.065 0.000 0.970 312 S CB -0.550 62.585 63.200 -0.107 0.000 0.830 312 S HN 0.120 nan 8.310 nan 0.000 0.473 313 V N 2.882 122.763 119.914 -0.054 0.000 2.469 313 V HA -0.164 3.954 4.120 -0.003 0.000 0.251 313 V C 2.656 178.736 176.094 -0.023 0.000 1.064 313 V CA 1.886 64.161 62.300 -0.041 0.000 1.066 313 V CB -0.615 31.176 31.823 -0.053 0.000 0.667 313 V HN 0.539 nan 8.190 nan 0.000 0.461 314 K N -0.182 120.208 120.400 -0.017 0.000 2.097 314 K HA -0.138 4.180 4.320 -0.003 0.000 0.205 314 K C 1.986 178.584 176.600 -0.002 0.000 1.050 314 K CA 1.122 57.405 56.287 -0.008 0.000 0.938 314 K CB -0.547 31.954 32.500 0.000 0.000 0.718 314 K HN 0.486 nan 8.250 nan 0.000 0.442 315 N N 1.782 120.480 118.700 -0.003 0.000 2.058 315 N HA -0.143 4.595 4.740 -0.003 0.000 0.191 315 N C 1.629 177.148 175.510 0.015 0.000 1.037 315 N CA 1.297 54.354 53.050 0.011 0.000 0.848 315 N CB 0.117 38.602 38.487 -0.003 0.000 1.021 315 N HN 0.166 nan 8.380 nan 0.000 0.422 316 K N 0.667 121.050 120.400 -0.027 0.000 2.074 316 K HA -0.117 4.201 4.320 -0.003 0.000 0.209 316 K C 2.111 178.739 176.600 0.048 0.000 1.048 316 K CA 1.443 57.712 56.287 -0.030 0.000 0.926 316 K CB -0.187 32.279 32.500 -0.057 0.000 0.713 316 K HN 0.206 nan 8.250 nan 0.000 0.444 317 A N 1.457 124.285 122.820 0.014 0.000 1.933 317 A HA -0.172 4.146 4.320 -0.003 0.000 0.218 317 A C 2.033 179.603 177.584 -0.022 0.000 1.175 317 A CA 1.296 53.326 52.037 -0.012 0.000 0.628 317 A CB -0.343 18.635 19.000 -0.037 0.000 0.814 317 A HN 0.211 nan 8.150 nan 0.000 0.444 318 R N -2.302 118.205 120.500 0.010 0.000 2.092 318 R HA -0.110 4.228 4.340 -0.003 0.000 0.231 318 R C 2.128 178.452 176.300 0.039 0.000 1.119 318 R CA 1.484 57.590 56.100 0.010 0.000 0.970 318 R CB -0.512 29.807 30.300 0.032 0.000 0.864 318 R HN 0.718 nan 8.270 nan 0.000 0.440 319 Y N 2.051 122.331 120.300 -0.033 0.000 2.053 319 Y HA -0.289 4.259 4.550 -0.003 0.000 0.277 319 Y C 2.209 178.098 175.900 -0.017 0.000 1.159 319 Y CA 1.912 59.998 58.100 -0.023 0.000 1.125 319 Y CB -0.450 37.957 38.460 -0.089 0.000 0.969 319 Y HN 0.048 nan 8.280 nan 0.000 0.492 320 L N 0.446 121.760 121.223 0.152 0.000 2.081 320 L HA -0.284 4.054 4.340 -0.003 0.000 0.212 320 L C 1.958 178.806 176.870 -0.037 0.000 1.080 320 L CA 2.166 57.045 54.840 0.065 0.000 0.754 320 L CB -0.442 41.671 42.059 0.089 0.000 0.893 320 L HN 0.286 nan 8.230 nan 0.000 0.433 321 K N -0.240 120.113 120.400 -0.077 0.000 2.167 321 K HA -0.042 4.276 4.320 -0.003 0.000 0.203 321 K C 1.811 178.402 176.600 -0.015 0.000 1.052 321 K CA 1.128 57.384 56.287 -0.051 0.000 0.956 321 K CB -0.152 32.262 32.500 -0.143 0.000 0.735 321 K HN 0.345 nan 8.250 nan 0.000 0.451 322 N N 1.097 119.747 118.700 -0.083 0.000 2.244 322 N HA -0.089 4.649 4.740 -0.003 0.000 0.183 322 N C 1.391 176.821 175.510 -0.133 0.000 1.016 322 N CA 1.003 53.995 53.050 -0.097 0.000 0.866 322 N CB 0.047 38.460 38.487 -0.124 0.000 0.980 322 N HN 0.138 nan 8.380 nan 0.000 0.430 323 R N 0.627 120.997 120.500 -0.217 0.000 2.297 323 R HA 0.133 4.471 4.340 -0.003 0.000 0.197 323 R C -0.110 176.154 176.300 -0.060 0.000 0.943 323 R CA 0.117 56.109 56.100 -0.179 0.000 1.038 323 R CB 0.175 30.303 30.300 -0.286 0.000 0.957 323 R HN 0.266 nan 8.270 nan 0.000 0.484 324 Q N 0.315 120.109 119.800 -0.009 0.000 2.493 324 Q HA -0.167 4.171 4.340 -0.003 0.000 0.278 324 Q C -0.599 175.448 176.000 0.078 0.000 1.216 324 Q CA 0.297 56.137 55.803 0.061 0.000 0.875 324 Q CB -1.972 26.784 28.738 0.031 0.000 1.262 324 Q HN 0.347 nan 8.270 nan 0.000 0.468 325 L N -0.883 120.395 121.223 0.091 0.000 2.475 325 L HA 0.287 4.625 4.340 -0.003 0.000 0.250 325 L C 1.695 178.653 176.870 0.146 0.000 1.224 325 L CA 0.641 55.539 54.840 0.098 0.000 0.821 325 L CB 0.038 42.154 42.059 0.095 0.000 1.141 325 L HN 0.320 nan 8.230 nan 0.000 0.494 326 A N -0.069 122.815 122.820 0.107 0.000 2.067 326 A HA 0.393 4.711 4.320 -0.003 0.000 0.217 326 A C 0.859 178.543 177.584 0.167 0.000 1.156 326 A CA 1.102 53.196 52.037 0.094 0.000 0.683 326 A CB -0.275 18.745 19.000 0.032 0.000 0.808 326 A HN 0.964 nan 8.150 nan 0.000 0.455 327 G N -2.838 106.052 108.800 0.151 0.000 2.345 327 G HA2 0.565 4.523 3.960 -0.003 0.000 0.285 327 G HA3 0.565 4.523 3.960 -0.003 0.000 0.285 327 G C -0.885 174.049 174.900 0.057 0.000 1.297 327 G CA -0.161 45.014 45.100 0.125 0.000 0.875 327 G HN 1.131 nan 8.290 nan 0.000 0.506 328 A N -0.326 122.517 122.820 0.038 0.000 2.337 328 A HA 0.876 5.194 4.320 -0.003 0.000 0.331 328 A C -0.114 177.516 177.584 0.078 0.000 1.137 328 A CA -0.512 51.562 52.037 0.061 0.000 0.807 328 A CB 1.756 20.785 19.000 0.048 0.000 1.250 328 A HN 1.381 nan 8.150 nan 0.000 0.468 329 M N 2.312 122.002 119.600 0.151 0.000 2.393 329 M HA 0.585 5.064 4.480 -0.003 0.000 0.316 329 M C -2.117 174.364 176.300 0.302 0.000 1.087 329 M CA -0.546 54.895 55.300 0.235 0.000 0.937 329 M CB 1.593 34.387 32.600 0.323 0.000 1.668 329 M HN 0.381 nan 8.290 nan 0.000 0.438 330 V N 5.316 125.419 119.914 0.315 0.000 2.407 330 V HA 0.311 4.429 4.120 -0.003 0.000 0.291 330 V C -0.895 175.436 176.094 0.394 0.000 1.018 330 V CA -0.664 61.811 62.300 0.292 0.000 0.842 330 V CB 1.919 33.835 31.823 0.156 0.000 0.996 330 V HN 0.881 nan 8.190 nan 0.000 0.426 331 W N 6.908 128.335 121.300 0.211 0.000 2.507 331 W HA 0.556 5.214 4.660 -0.003 0.000 0.334 331 W C 0.263 176.867 176.519 0.142 0.000 1.165 331 W CA 0.209 57.647 57.345 0.155 0.000 1.460 331 W CB 0.726 30.164 29.460 -0.037 0.000 1.404 331 W HN 0.925 nan 8.180 nan 0.000 0.435 332 A N 5.575 128.133 122.820 -0.437 0.000 2.373 332 A HA -0.223 4.095 4.320 -0.003 0.000 0.436 332 A C 0.299 177.802 177.584 -0.135 0.000 0.942 332 A CA 0.062 51.780 52.037 -0.532 0.000 0.563 332 A CB -1.504 17.113 19.000 -0.638 0.000 2.406 332 A HN 0.792 nan 8.150 nan 0.000 0.385 333 L N 0.623 121.800 121.223 -0.077 0.000 2.261 333 L HA -0.184 4.154 4.340 -0.003 0.000 0.216 333 L C 2.168 179.180 176.870 0.236 0.000 1.114 333 L CA 2.235 57.158 54.840 0.138 0.000 0.777 333 L CB -0.306 41.792 42.059 0.066 0.000 0.910 333 L HN 1.003 nan 8.230 nan 0.000 0.440 334 D N -1.254 119.107 120.400 -0.064 0.000 2.348 334 D HA -0.093 4.545 4.640 -0.003 0.000 0.211 334 D C 1.920 178.283 176.300 0.105 0.000 0.998 334 D CA 0.384 54.261 54.000 -0.205 0.000 0.873 334 D CB 0.003 40.512 40.800 -0.485 0.000 0.925 334 D HN 0.261 nan 8.370 nan 0.000 0.524 335 L N -0.340 120.943 121.223 0.099 0.000 2.513 335 L HA 0.168 4.506 4.340 -0.003 0.000 0.222 335 L C 0.972 178.004 176.870 0.271 0.000 1.096 335 L CA -0.073 54.847 54.840 0.133 0.000 0.857 335 L CB 0.014 42.106 42.059 0.055 0.000 1.026 335 L HN 0.108 nan 8.230 nan 0.000 0.469 336 D N 0.225 120.852 120.400 0.377 0.000 2.411 336 D HA -0.040 4.598 4.640 -0.003 0.000 0.251 336 D C -0.373 176.206 176.300 0.465 0.000 1.201 336 D CA -0.190 54.066 54.000 0.427 0.000 0.996 336 D CB 1.043 42.123 40.800 0.467 0.000 1.101 336 D HN -0.164 nan 8.370 nan 0.000 0.504 337 D N 0.623 121.224 120.400 0.335 0.000 2.498 337 D HA 0.006 4.644 4.640 -0.003 0.000 0.229 337 D C 0.950 177.102 176.300 -0.248 0.000 1.188 337 D CA -0.258 53.777 54.000 0.059 0.000 1.028 337 D CB -0.892 39.978 40.800 0.117 0.000 1.087 337 D HN 0.310 nan 8.370 nan 0.000 0.510 338 F N 1.079 120.791 119.950 -0.396 0.000 2.367 338 F HA 0.165 4.691 4.527 -0.002 0.000 0.298 338 F C 1.894 177.304 175.800 -0.649 0.000 1.094 338 F CA 0.230 57.626 58.000 -1.006 0.000 1.409 338 F CB -0.325 38.272 39.000 -0.671 0.000 1.064 338 F HN 0.060 nan 8.300 nan 0.000 0.528 339 R N 0.565 120.522 120.500 -0.905 0.000 2.153 339 R HA 0.157 4.495 4.340 -0.003 0.000 0.218 339 R C 1.706 177.828 176.300 -0.297 0.000 1.072 339 R CA 0.803 56.599 56.100 -0.506 0.000 0.990 339 R CB -0.565 29.413 30.300 -0.536 0.000 0.889 339 R HN 0.593 nan 8.270 nan 0.000 0.452 340 G N 0.574 109.214 108.800 -0.266 0.000 2.148 340 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.254 340 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.254 340 G C 0.624 175.470 174.900 -0.089 0.000 0.981 340 G CA 0.834 45.861 45.100 -0.122 0.000 0.670 340 G HN 0.473 nan 8.290 nan 0.000 0.528 341 T N -3.580 110.898 114.554 -0.126 0.000 3.132 341 T HA 0.580 4.929 4.350 -0.003 0.000 0.274 341 T C 1.339 175.901 174.700 -0.229 0.000 1.011 341 T CA 0.388 62.383 62.100 -0.175 0.000 0.899 341 T CB -0.066 68.640 68.868 -0.269 0.000 1.089 341 T HN 0.137 nan 8.240 nan 0.000 0.543 342 F N 1.156 121.014 119.950 -0.153 0.000 2.453 342 F HA 0.380 4.906 4.527 -0.003 0.000 0.284 342 F C 1.186 176.953 175.800 -0.055 0.000 1.065 342 F CA -0.729 57.212 58.000 -0.098 0.000 1.411 342 F CB 0.336 39.270 39.000 -0.110 0.000 1.131 342 F HN 0.187 nan 8.300 nan 0.000 0.582 343 c N 1.663 120.340 118.600 0.129 0.000 2.256 343 c HA 0.533 5.101 4.570 -0.003 0.000 0.333 343 c C 1.833 175.963 174.090 0.068 0.000 1.183 343 c CA -0.726 55.636 56.329 0.057 0.000 1.692 343 c CB -0.475 42.068 42.510 0.054 0.000 2.274 343 c HN 0.826 nan 8.230 nan 0.000 0.509 344 G N 4.306 113.153 108.800 0.078 0.000 3.719 344 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.266 344 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.266 344 G C 0.678 175.607 174.900 0.049 0.000 0.902 344 G CA 1.468 46.612 45.100 0.075 0.000 0.775 344 G HN 0.997 nan 8.290 nan 0.000 1.342 345 Q N -0.100 119.734 119.800 0.056 0.000 2.681 345 Q HA 0.015 4.353 4.340 -0.003 0.000 0.286 345 Q C 0.732 176.755 176.000 0.039 0.000 1.231 345 Q CA 1.182 57.014 55.803 0.048 0.000 1.043 345 Q CB 0.103 28.877 28.738 0.061 0.000 1.336 345 Q HN 0.481 nan 8.270 nan 0.000 0.516 346 N N -0.860 117.860 118.700 0.033 0.000 2.280 346 N HA 0.220 4.958 4.740 -0.003 0.000 0.192 346 N C -0.438 175.089 175.510 0.028 0.000 1.109 346 N CA -0.134 52.928 53.050 0.021 0.000 0.855 346 N CB 0.279 38.773 38.487 0.011 0.000 0.974 346 N HN 0.428 nan 8.380 nan 0.000 0.482 347 L N 0.369 121.622 121.223 0.050 0.000 2.506 347 L HA 0.018 4.356 4.340 -0.003 0.000 0.281 347 L C 0.773 177.677 176.870 0.057 0.000 1.228 347 L CA 0.475 55.355 54.840 0.067 0.000 0.850 347 L CB 0.540 42.655 42.059 0.093 0.000 1.110 347 L HN 0.019 nan 8.230 nan 0.000 0.496 348 T N 3.019 117.613 114.554 0.066 0.000 2.889 348 T HA 0.298 4.646 4.350 -0.003 0.000 0.291 348 T C -0.255 174.542 174.700 0.163 0.000 0.995 348 T CA -0.126 61.989 62.100 0.025 0.000 1.092 348 T CB -0.047 68.844 68.868 0.038 0.000 0.954 348 T HN 0.356 nan 8.240 nan 0.000 0.506 349 F N 4.116 124.138 119.950 0.120 0.000 2.688 349 F HA -0.155 4.371 4.527 -0.003 0.000 0.276 349 F C -1.395 174.473 175.800 0.112 0.000 1.034 349 F CA -0.195 57.886 58.000 0.136 0.000 0.991 349 F CB -1.293 37.779 39.000 0.121 0.000 1.119 349 F HN 0.537 nan 8.300 nan 0.000 0.837 350 P HA -0.211 nan 4.420 nan 0.000 0.213 350 P C 1.885 179.260 177.300 0.126 0.000 1.170 350 P CA 1.351 64.563 63.100 0.186 0.000 0.898 350 P CB 0.288 32.122 31.700 0.225 0.000 0.787 351 L N -0.199 121.060 121.223 0.060 0.000 2.012 351 L HA -0.139 4.199 4.340 -0.003 0.000 0.210 351 L C 2.672 179.564 176.870 0.035 0.000 1.073 351 L CA 2.234 57.050 54.840 -0.041 0.000 0.748 351 L CB -2.278 39.678 42.059 -0.173 0.000 0.891 351 L HN 0.023 nan 8.230 nan 0.000 0.431 352 T N -1.531 113.084 114.554 0.101 0.000 2.788 352 T HA -0.155 4.193 4.350 -0.003 0.000 0.268 352 T C 2.133 176.866 174.700 0.054 0.000 1.044 352 T CA 1.442 63.582 62.100 0.065 0.000 1.139 352 T CB -0.246 68.639 68.868 0.028 0.000 0.867 352 T HN 0.249 nan 8.240 nan 0.000 0.454 353 S N 1.235 116.992 115.700 0.095 0.000 2.370 353 S HA -0.101 4.367 4.470 -0.003 0.000 0.226 353 S C 2.555 177.185 174.600 0.050 0.000 1.033 353 S CA 1.054 59.303 58.200 0.081 0.000 1.011 353 S CB -0.559 62.707 63.200 0.110 0.000 0.852 353 S HN 0.623 nan 8.310 nan 0.000 0.457 354 A N 1.106 123.952 122.820 0.043 0.000 1.877 354 A HA -0.067 4.251 4.320 -0.003 0.000 0.216 354 A C 2.340 179.929 177.584 0.009 0.000 1.186 354 A CA 1.726 53.777 52.037 0.024 0.000 0.620 354 A CB -0.996 18.012 19.000 0.013 0.000 0.822 354 A HN 0.355 nan 8.150 nan 0.000 0.443 355 V N 0.480 120.398 119.914 0.007 0.000 2.332 355 V HA -0.296 3.822 4.120 -0.003 0.000 0.248 355 V C 2.523 178.612 176.094 -0.010 0.000 1.055 355 V CA 2.407 64.704 62.300 -0.005 0.000 1.038 355 V CB -0.773 31.054 31.823 0.007 0.000 0.651 355 V HN 0.665 nan 8.190 nan 0.000 0.450 356 K N -0.147 120.258 120.400 0.008 0.000 2.097 356 K HA -0.238 4.080 4.320 -0.003 0.000 0.206 356 K C 1.840 178.447 176.600 0.012 0.000 1.049 356 K CA 1.917 58.212 56.287 0.014 0.000 0.933 356 K CB -0.199 32.318 32.500 0.027 0.000 0.717 356 K HN 0.439 nan 8.250 nan 0.000 0.442 357 D N 0.085 120.493 120.400 0.013 0.000 2.117 357 D HA -0.117 4.521 4.640 -0.003 0.000 0.198 357 D C 1.874 178.173 176.300 -0.002 0.000 0.982 357 D CA 0.930 54.938 54.000 0.014 0.000 0.828 357 D CB -0.045 40.767 40.800 0.020 0.000 0.967 357 D HN 0.004 nan 8.370 nan 0.000 0.464 358 V N 0.585 120.488 119.914 -0.019 0.000 2.548 358 V HA -0.154 3.964 4.120 -0.003 0.000 0.249 358 V C 2.207 178.246 176.094 -0.092 0.000 1.055 358 V CA 0.854 63.128 62.300 -0.043 0.000 1.065 358 V CB -0.180 31.613 31.823 -0.050 0.000 0.681 358 V HN 0.137 nan 8.190 nan 0.000 0.462 359 L N 0.222 121.380 121.223 -0.107 0.000 2.313 359 L HA 0.118 4.456 4.340 -0.003 0.000 0.214 359 L C 2.288 179.136 176.870 -0.038 0.000 1.119 359 L CA 1.721 56.441 54.840 -0.201 0.000 0.809 359 L CB -0.787 41.184 42.059 -0.145 0.000 0.933 359 L HN 0.283 nan 8.230 nan 0.000 0.449 360 A N -0.437 122.391 122.820 0.014 0.000 2.251 360 A HA -0.015 4.303 4.320 -0.003 0.000 0.209 360 A C 2.189 179.807 177.584 0.057 0.000 1.187 360 A CA 0.412 52.486 52.037 0.062 0.000 0.823 360 A CB -0.427 18.602 19.000 0.048 0.000 0.846 360 A HN 0.511 nan 8.150 nan 0.000 0.486 361 R N -1.628 118.892 120.500 0.032 0.000 2.254 361 R HA 0.475 4.813 4.340 -0.003 0.000 0.195 361 R C 0.265 176.595 176.300 0.049 0.000 0.957 361 R CA 0.760 56.880 56.100 0.033 0.000 1.024 361 R CB 0.001 30.310 30.300 0.015 0.000 0.952 361 R HN 0.549 nan 8.270 nan 0.000 0.484 362 V N 0.000 119.961 119.914 0.078 0.000 2.409 362 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 362 V CA 0.000 62.361 62.300 0.101 0.000 1.235 362 V CB 0.000 31.858 31.823 0.059 0.000 1.184 362 V HN 0.000 nan 8.190 nan 0.000 0.556