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 2iou_1_C DATA FIRST_RESID 5 DATA SEQUENCE VQFRGGTTAQ HATFTGAARE ITVDTDKNTV VVHDGATAGG FPLARHDLVK DATA SEQUENCE TAFIKADKSA VAFTRTGNAT ASIKAGTIVE VNGKLVQFTA DTAITMPALT DATA SEQUENCE AGTDYAIYVC DDGTVRADSN FSAPTGYTST TARKVGGFHY APGSNAAAQA DATA SEQUENCE GGNTTAQINE YSLWDIKFRP AALDPRGMTL VAGAFWADIY LLGVNHLTDG DATA SEQUENCE TSKYNVTIAD GSASPKKSTK FGGDGSAAYS DGAWYNFAEV MTHHGKRLPN DATA SEQUENCE YNEFQALAFG TTEATSSGGT DVPTTGVNGT GATSAWNIFT SKWGVVQASG DATA SEQUENCE CLWTWGNEFG GVNGASEYTA NTGGRGSVYA QPAAALFGGA WNGTSLSGSR DATA SEQUENCE AALWYSGPSF SFAFFGARGV CDHLIL 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.062 176.094 -0.054 0.000 1.182 5 V CA 0.000 62.263 62.300 -0.062 0.000 1.235 5 V CB 0.000 31.780 31.823 -0.071 0.000 1.184 6 Q N 3.156 122.855 119.800 -0.168 0.000 2.285 6 Q HA 0.712 5.052 4.340 0.000 0.000 0.269 6 Q C -1.616 174.296 176.000 -0.146 0.000 1.030 6 Q CA -0.405 55.371 55.803 -0.045 0.000 0.788 6 Q CB 3.015 31.754 28.738 0.000 0.000 1.266 6 Q HN 0.638 nan 8.270 nan 0.000 0.438 7 F N 0.388 120.355 119.950 0.028 0.000 2.403 7 F HA 0.425 4.952 4.527 0.000 0.000 0.326 7 F C 0.818 176.636 175.800 0.030 0.000 1.081 7 F CA -1.000 57.022 58.000 0.037 0.000 1.041 7 F CB 0.873 39.907 39.000 0.058 0.000 1.234 7 F HN 0.360 nan 8.300 nan 0.000 0.503 8 R N 1.191 121.814 120.500 0.204 0.000 2.513 8 R HA 0.227 4.567 4.340 0.000 0.000 0.333 8 R C 0.201 176.554 176.300 0.088 0.000 0.925 8 R CA 0.246 56.392 56.100 0.076 0.000 1.072 8 R CB -0.474 29.842 30.300 0.026 0.000 0.914 8 R HN 0.821 nan 8.270 nan 0.000 0.408 9 G N 1.743 110.564 108.800 0.036 0.000 2.583 9 G HA2 0.691 4.651 3.960 0.000 0.000 0.280 9 G HA3 0.691 4.651 3.960 0.000 0.000 0.280 9 G C -0.350 174.536 174.900 -0.024 0.000 1.376 9 G CA -0.352 44.789 45.100 0.067 0.000 1.043 9 G HN 0.889 nan 8.290 nan 0.000 0.538 10 G N -2.122 106.710 108.800 0.053 0.000 2.312 10 G HA2 0.524 4.484 3.960 0.000 0.000 0.347 10 G HA3 0.524 4.484 3.960 0.000 0.000 0.347 10 G C -0.316 174.706 174.900 0.203 0.000 1.564 10 G CA 0.112 45.215 45.100 0.006 0.000 0.981 10 G HN 1.349 nan 8.290 nan 0.000 0.678 11 T N -1.324 113.317 114.554 0.145 0.000 2.847 11 T HA 0.563 4.913 4.350 0.000 0.000 0.279 11 T C 1.699 176.548 174.700 0.249 0.000 0.984 11 T CA 0.735 62.932 62.100 0.162 0.000 0.988 11 T CB 1.281 70.198 68.868 0.082 0.000 1.040 11 T HN 0.687 nan 8.240 nan 0.000 0.528 12 T N 1.309 115.954 114.554 0.152 0.000 2.720 12 T HA -0.091 4.259 4.350 0.000 0.000 0.268 12 T C 2.401 177.181 174.700 0.133 0.000 1.037 12 T CA 1.470 63.644 62.100 0.122 0.000 1.144 12 T CB -0.886 68.009 68.868 0.045 0.000 0.864 12 T HN 0.803 nan 8.240 nan 0.000 0.444 13 A N 1.339 124.216 122.820 0.094 0.000 1.908 13 A HA -0.214 4.106 4.320 0.000 0.000 0.218 13 A C 2.305 179.940 177.584 0.085 0.000 1.181 13 A CA 1.721 53.802 52.037 0.073 0.000 0.627 13 A CB -0.646 18.383 19.000 0.049 0.000 0.818 13 A HN 0.561 nan 8.150 nan 0.000 0.445 14 Q N -1.770 118.084 119.800 0.090 0.000 2.083 14 Q HA -0.156 4.184 4.340 0.000 0.000 0.198 14 Q C 1.966 178.021 176.000 0.091 0.000 0.969 14 Q CA 1.479 57.310 55.803 0.047 0.000 0.838 14 Q CB -0.221 28.502 28.738 -0.025 0.000 0.900 14 Q HN 0.869 nan 8.270 nan 0.000 0.436 15 H N 0.167 119.314 119.070 0.129 0.000 2.457 15 H HA -0.103 4.454 4.556 0.000 0.000 0.297 15 H C 1.923 177.365 175.328 0.190 0.000 1.092 15 H CA 1.195 57.387 56.048 0.240 0.000 1.309 15 H CB 0.000 29.875 29.762 0.189 0.000 1.382 15 H HN 0.337 nan 8.280 nan 0.000 0.535 16 A N -0.003 122.947 122.820 0.216 0.000 1.892 16 A HA -0.201 4.119 4.320 0.000 0.000 0.218 16 A C 2.199 179.841 177.584 0.097 0.000 1.188 16 A CA 2.151 54.260 52.037 0.119 0.000 0.631 16 A CB -0.828 18.219 19.000 0.079 0.000 0.822 16 A HN 0.543 nan 8.150 nan 0.000 0.447 17 T N -4.062 110.560 114.554 0.114 0.000 3.223 17 T HA 0.431 4.781 4.350 0.000 0.000 0.259 17 T C -0.171 174.618 174.700 0.148 0.000 1.015 17 T CA -0.305 61.851 62.100 0.093 0.000 0.908 17 T CB -0.482 68.427 68.868 0.069 0.000 1.054 17 T HN 0.308 nan 8.240 nan 0.000 0.567 18 F N 2.252 122.209 119.950 0.012 0.000 2.427 18 F HA 0.589 5.116 4.527 0.000 0.000 0.348 18 F C -0.780 175.043 175.800 0.038 0.000 1.125 18 F CA -1.039 56.957 58.000 -0.007 0.000 0.989 18 F CB 1.672 40.632 39.000 -0.067 0.000 1.165 18 F HN -0.096 nan 8.300 nan 0.000 0.442 19 T N 6.218 120.477 114.554 -0.491 0.000 2.781 19 T HA 0.492 4.842 4.350 0.000 0.000 0.305 19 T C 0.751 174.942 174.700 -0.847 0.000 1.001 19 T CA -0.279 61.498 62.100 -0.538 0.000 0.950 19 T CB 0.571 69.323 68.868 -0.193 0.000 0.955 19 T HN 0.901 nan 8.240 nan 0.000 0.471 20 G N 2.149 110.197 108.800 -1.254 0.000 2.529 20 G HA2 0.557 4.517 3.960 0.000 0.000 0.277 20 G HA3 0.557 4.517 3.960 0.000 0.000 0.277 20 G C -0.252 174.503 174.900 -0.242 0.000 1.383 20 G CA -0.563 43.987 45.100 -0.917 0.000 1.050 20 G HN 0.908 nan 8.290 nan 0.000 0.526 21 A N -1.431 121.343 122.820 -0.078 0.000 2.340 21 A HA 0.741 5.061 4.320 0.000 0.000 0.331 21 A C 0.549 178.180 177.584 0.078 0.000 1.140 21 A CA 0.069 52.117 52.037 0.018 0.000 0.801 21 A CB 1.055 20.073 19.000 0.030 0.000 1.234 21 A HN 2.030 nan 8.150 nan 0.000 0.469 22 A N 1.956 124.819 122.820 0.072 0.000 2.519 22 A HA 0.323 4.643 4.320 0.000 0.000 0.275 22 A C 1.060 178.693 177.584 0.082 0.000 1.082 22 A CA 1.085 53.170 52.037 0.079 0.000 0.841 22 A CB -0.892 18.139 19.000 0.053 0.000 0.984 22 A HN 1.268 nan 8.150 nan 0.000 0.531 23 R N -0.126 120.438 120.500 0.105 0.000 3.795 23 R HA -0.119 4.221 4.340 0.000 0.000 0.417 23 R C 0.023 176.400 176.300 0.128 0.000 1.081 23 R CA 1.088 57.247 56.100 0.098 0.000 1.031 23 R CB -1.728 28.611 30.300 0.066 0.000 1.671 23 R HN 0.904 nan 8.270 nan 0.000 0.523 24 E N 1.398 121.698 120.200 0.167 0.000 2.313 24 E HA 0.356 4.707 4.350 0.000 0.000 0.276 24 E C -0.475 176.300 176.600 0.292 0.000 1.031 24 E CA -0.269 56.248 56.400 0.194 0.000 0.857 24 E CB 0.702 30.483 29.700 0.135 0.000 1.040 24 E HN 0.172 nan 8.360 nan 0.000 0.408 25 I N 4.558 125.285 120.570 0.262 0.000 2.382 25 I HA 0.162 4.332 4.170 0.000 0.000 0.285 25 I C 0.082 176.371 176.117 0.287 0.000 1.007 25 I CA -0.414 61.028 61.300 0.236 0.000 1.142 25 I CB 1.546 39.589 38.000 0.072 0.000 1.289 25 I HN 0.538 nan 8.210 nan 0.000 0.453 26 T N 3.160 117.952 114.554 0.397 0.000 2.952 26 T HA 0.707 5.057 4.350 0.000 0.000 0.286 26 T C -0.400 174.493 174.700 0.323 0.000 1.024 26 T CA -0.732 61.621 62.100 0.421 0.000 1.029 26 T CB 2.153 71.427 68.868 0.676 0.000 1.094 26 T HN 0.127 nan 8.240 nan 0.000 0.515 27 V N 1.970 122.067 119.914 0.304 0.000 2.417 27 V HA 0.374 4.494 4.120 0.000 0.000 0.291 27 V C -0.260 175.984 176.094 0.251 0.000 1.024 27 V CA -0.824 61.592 62.300 0.192 0.000 0.861 27 V CB 1.574 33.485 31.823 0.146 0.000 0.985 27 V HN 1.026 nan 8.190 nan 0.000 0.436 28 D N 3.476 123.906 120.400 0.050 0.000 2.411 28 D HA 0.095 4.735 4.640 0.000 0.000 0.225 28 D C 1.395 177.728 176.300 0.055 0.000 1.156 28 D CA 0.011 54.003 54.000 -0.014 0.000 0.874 28 D CB 1.706 42.357 40.800 -0.249 0.000 1.034 28 D HN 0.728 nan 8.370 nan 0.000 0.502 29 T N 0.950 115.570 114.554 0.110 0.000 2.929 29 T HA -0.157 4.193 4.350 0.000 0.000 0.271 29 T C 1.056 175.786 174.700 0.050 0.000 1.085 29 T CA 0.801 62.946 62.100 0.075 0.000 1.125 29 T CB 0.236 69.149 68.868 0.075 0.000 0.874 29 T HN 0.252 nan 8.240 nan 0.000 0.494 30 D N 1.860 122.289 120.400 0.047 0.000 2.107 30 D HA 0.021 4.661 4.640 0.000 0.000 0.204 30 D C 2.168 178.478 176.300 0.017 0.000 0.978 30 D CA 1.002 55.020 54.000 0.031 0.000 0.852 30 D CB -0.189 40.630 40.800 0.032 0.000 1.008 30 D HN 0.396 nan 8.370 nan 0.000 0.458 31 K N 0.434 120.835 120.400 0.001 0.000 2.362 31 K HA -0.016 4.304 4.320 0.000 0.000 0.200 31 K C 0.006 176.606 176.600 -0.001 0.000 1.046 31 K CA 0.179 56.461 56.287 -0.008 0.000 0.952 31 K CB -0.205 32.275 32.500 -0.034 0.000 0.753 31 K HN 0.213 nan 8.250 nan 0.000 0.466 32 N N 0.841 119.546 118.700 0.008 0.000 2.725 32 N HA -0.167 4.573 4.740 0.000 0.000 0.251 32 N C -0.853 174.660 175.510 0.005 0.000 1.031 32 N CA 0.423 53.481 53.050 0.014 0.000 0.720 32 N CB -0.541 37.957 38.487 0.019 0.000 0.930 32 N HN 0.149 nan 8.380 nan 0.000 0.543 33 T N -0.631 113.918 114.554 -0.009 0.000 2.883 33 T HA 0.458 4.808 4.350 0.000 0.000 0.301 33 T C -0.233 174.452 174.700 -0.026 0.000 1.158 33 T CA -0.509 61.580 62.100 -0.019 0.000 1.007 33 T CB 1.833 70.685 68.868 -0.027 0.000 1.186 33 T HN -0.049 nan 8.240 nan 0.000 0.499 34 V N 3.248 123.146 119.914 -0.027 0.000 2.686 34 V HA 0.417 4.537 4.120 0.000 0.000 0.295 34 V C -0.129 175.953 176.094 -0.021 0.000 1.055 34 V CA -0.184 62.102 62.300 -0.024 0.000 1.050 34 V CB 1.421 33.215 31.823 -0.048 0.000 0.984 34 V HN 0.668 nan 8.190 nan 0.000 0.482 35 V N 5.475 125.399 119.914 0.016 0.000 2.407 35 V HA 0.352 4.472 4.120 0.000 0.000 0.291 35 V C -0.069 176.024 176.094 -0.001 0.000 1.018 35 V CA -0.637 61.648 62.300 -0.024 0.000 0.842 35 V CB 1.673 33.457 31.823 -0.064 0.000 0.996 35 V HN 0.589 nan 8.190 nan 0.000 0.426 36 V N 5.094 124.995 119.914 -0.020 0.000 2.732 36 V HA 0.376 4.496 4.120 0.000 0.000 0.297 36 V C 0.118 176.177 176.094 -0.058 0.000 1.060 36 V CA -0.260 62.065 62.300 0.041 0.000 1.038 36 V CB 0.874 32.730 31.823 0.055 0.000 1.003 36 V HN 0.797 nan 8.190 nan 0.000 0.481 37 H N 3.183 122.352 119.070 0.166 0.000 2.771 37 H HA 0.406 4.962 4.556 0.000 0.000 0.367 37 H C -0.461 174.957 175.328 0.150 0.000 1.172 37 H CA -0.533 55.604 56.048 0.147 0.000 1.186 37 H CB 2.440 32.220 29.762 0.029 0.000 1.790 37 H HN 0.826 nan 8.280 nan 0.000 0.556 38 D N -0.803 119.766 120.400 0.282 0.000 2.539 38 D HA 0.080 4.720 4.640 0.000 0.000 0.232 38 D C 1.223 177.597 176.300 0.124 0.000 1.256 38 D CA 0.251 54.364 54.000 0.189 0.000 0.810 38 D CB 0.198 41.145 40.800 0.245 0.000 1.090 38 D HN 0.915 nan 8.370 nan 0.000 0.519 39 G N 0.333 109.194 108.800 0.102 0.000 2.203 39 G HA2 -0.188 3.772 3.960 0.000 0.000 0.263 39 G HA3 -0.188 3.772 3.960 0.000 0.000 0.263 39 G C 0.836 175.753 174.900 0.028 0.000 1.012 39 G CA 0.709 45.832 45.100 0.038 0.000 0.749 39 G HN 0.971 nan 8.290 nan 0.000 0.512 40 A N -2.136 120.710 122.820 0.044 0.000 1.757 40 A HA 0.571 4.891 4.320 0.000 0.000 0.205 40 A C 0.973 178.562 177.584 0.007 0.000 1.791 40 A CA 1.500 53.558 52.037 0.034 0.000 1.282 40 A CB 0.299 19.337 19.000 0.062 0.000 1.297 40 A HN 0.827 nan 8.150 nan 0.000 0.422 41 T N 2.155 116.710 114.554 0.002 0.000 2.817 41 T HA 0.574 4.924 4.350 0.000 0.000 0.293 41 T C 0.365 174.965 174.700 -0.166 0.000 0.964 41 T CA 0.260 62.296 62.100 -0.108 0.000 1.085 41 T CB 1.290 69.986 68.868 -0.287 0.000 0.921 41 T HN 0.759 nan 8.240 nan 0.000 0.502 42 A N 2.382 125.122 122.820 -0.134 0.000 2.540 42 A HA 0.486 4.806 4.320 0.000 0.000 0.239 42 A C 1.697 179.187 177.584 -0.157 0.000 1.061 42 A CA 0.303 52.270 52.037 -0.115 0.000 0.758 42 A CB -0.935 18.027 19.000 -0.063 0.000 0.991 42 A HN 1.679 nan 8.150 nan 0.000 0.502 43 G N 1.337 110.087 108.800 -0.083 0.000 2.245 43 G HA2 0.090 4.050 3.960 0.000 0.000 0.264 43 G HA3 0.090 4.050 3.960 0.000 0.000 0.264 43 G C 1.837 176.637 174.900 -0.167 0.000 0.985 43 G CA 0.989 46.072 45.100 -0.028 0.000 0.625 43 G HN 3.088 nan 8.290 nan 0.000 0.536 44 G N -0.893 107.665 108.800 -0.403 0.000 2.539 44 G HA2 0.098 4.058 3.960 0.000 0.000 0.256 44 G HA3 0.098 4.058 3.960 0.000 0.000 0.256 44 G C -0.175 174.176 174.900 -0.916 0.000 1.233 44 G CA 0.229 44.896 45.100 -0.722 0.000 0.936 44 G HN 1.402 nan 8.290 nan 0.000 0.571 45 F N 1.341 121.130 119.950 -0.269 0.000 2.810 45 F HA 0.502 5.029 4.527 0.000 0.000 0.373 45 F C -2.176 173.538 175.800 -0.143 0.000 1.174 45 F CA -1.466 56.441 58.000 -0.156 0.000 1.141 45 F CB 2.242 41.171 39.000 -0.120 0.000 1.420 45 F HN 0.207 nan 8.300 nan 0.000 0.518 46 P HA 0.181 nan 4.420 nan 0.000 0.271 46 P C -0.198 177.102 177.300 -0.001 0.000 1.216 46 P CA -0.044 63.030 63.100 -0.043 0.000 0.776 46 P CB 0.936 32.591 31.700 -0.076 0.000 0.881 47 L N 1.390 122.607 121.223 -0.010 0.000 2.439 47 L HA 0.581 4.921 4.340 0.000 0.000 0.259 47 L C 0.819 177.688 176.870 -0.002 0.000 1.129 47 L CA -1.110 53.729 54.840 -0.001 0.000 0.803 47 L CB 0.591 42.647 42.059 -0.004 0.000 1.161 47 L HN 0.339 nan 8.230 nan 0.000 0.462 48 A N 1.672 124.495 122.820 0.005 0.000 2.328 48 A HA 0.414 4.734 4.320 0.000 0.000 0.284 48 A C -0.054 177.541 177.584 0.018 0.000 1.160 48 A CA -0.580 51.461 52.037 0.006 0.000 0.818 48 A CB 0.341 19.344 19.000 0.004 0.000 1.087 48 A HN 0.605 nan 8.150 nan 0.000 0.504 49 R N 0.916 121.426 120.500 0.017 0.000 2.594 49 R HA 0.041 4.381 4.340 0.000 0.000 0.272 49 R C 1.144 177.476 176.300 0.054 0.000 1.074 49 R CA -0.236 55.887 56.100 0.038 0.000 1.105 49 R CB 0.295 30.613 30.300 0.028 0.000 1.008 49 R HN 0.994 nan 8.270 nan 0.000 0.472 50 H N 2.303 121.378 119.070 0.007 0.000 2.456 50 H HA -0.127 4.429 4.556 0.000 0.000 0.296 50 H C 0.283 175.622 175.328 0.018 0.000 1.079 50 H CA 1.496 57.552 56.048 0.013 0.000 1.322 50 H CB 0.563 30.333 29.762 0.013 0.000 1.388 50 H HN 0.503 nan 8.280 nan 0.000 0.538 51 D N 1.034 121.431 120.400 -0.004 0.000 2.117 51 D HA -0.138 4.502 4.640 0.000 0.000 0.197 51 D C 2.255 178.501 176.300 -0.089 0.000 0.987 51 D CA 0.572 54.552 54.000 -0.034 0.000 0.829 51 D CB -0.220 40.594 40.800 0.023 0.000 0.961 51 D HN 0.423 nan 8.370 nan 0.000 0.460 52 L N 1.068 122.249 121.223 -0.070 0.000 2.633 52 L HA -0.053 4.287 4.340 0.000 0.000 0.235 52 L C 1.649 178.465 176.870 -0.089 0.000 1.163 52 L CA 0.359 55.164 54.840 -0.059 0.000 0.859 52 L CB -0.088 41.952 42.059 -0.031 0.000 0.973 52 L HN 0.009 nan 8.230 nan 0.000 0.451 53 V N -4.928 114.877 119.914 -0.182 0.000 3.159 53 V HA 0.214 4.334 4.120 0.000 0.000 0.333 53 V C 0.735 176.694 176.094 -0.224 0.000 1.424 53 V CA -0.647 61.543 62.300 -0.183 0.000 1.125 53 V CB -0.156 31.565 31.823 -0.170 0.000 1.075 53 V HN 0.100 nan 8.190 nan 0.000 0.482 54 K N 1.910 122.183 120.400 -0.211 0.000 2.382 54 K HA 0.308 4.628 4.320 0.000 0.000 0.275 54 K C 1.331 177.921 176.600 -0.017 0.000 1.009 54 K CA 1.230 57.450 56.287 -0.112 0.000 0.970 54 K CB 0.466 32.939 32.500 -0.045 0.000 0.934 54 K HN 0.851 nan 8.250 nan 0.000 0.479 55 T N -1.315 113.261 114.554 0.038 0.000 6.157 55 T HA -0.265 4.085 4.350 0.000 0.000 0.281 55 T C 0.154 174.916 174.700 0.104 0.000 2.039 55 T CA 0.593 62.737 62.100 0.073 0.000 3.312 55 T CB -2.207 66.694 68.868 0.055 0.000 1.589 55 T HN 0.748 nan 8.240 nan 0.000 1.129 56 A N 0.597 123.470 122.820 0.089 0.000 2.520 56 A HA 0.582 4.902 4.320 0.000 0.000 0.235 56 A C -0.139 177.585 177.584 0.234 0.000 1.065 56 A CA 0.423 52.531 52.037 0.118 0.000 0.764 56 A CB -0.008 19.027 19.000 0.059 0.000 1.002 56 A HN 1.491 nan 8.150 nan 0.000 0.502 57 F N 2.028 121.999 119.950 0.034 0.000 2.991 57 F HA 0.542 5.069 4.527 0.000 0.000 0.355 57 F C -1.347 174.470 175.800 0.028 0.000 1.262 57 F CA -0.655 57.369 58.000 0.040 0.000 1.127 57 F CB 1.041 40.069 39.000 0.046 0.000 1.447 57 F HN 0.372 nan 8.300 nan 0.000 0.584 58 I N 6.066 126.427 120.570 -0.348 0.000 2.362 58 I HA 0.394 4.564 4.170 0.000 0.000 0.289 58 I C -0.503 175.355 176.117 -0.433 0.000 0.994 58 I CA -0.383 60.755 61.300 -0.270 0.000 1.158 58 I CB 1.774 39.695 38.000 -0.132 0.000 1.315 58 I HN 0.405 nan 8.210 nan 0.000 0.451 59 K N 3.832 124.036 120.400 -0.327 0.000 2.123 59 K HA 0.629 4.949 4.320 0.000 0.000 0.259 59 K C 0.756 177.262 176.600 -0.158 0.000 0.960 59 K CA -0.505 55.613 56.287 -0.282 0.000 0.872 59 K CB 1.986 34.357 32.500 -0.215 0.000 1.079 59 K HN 0.699 nan 8.250 nan 0.000 0.440 60 A N 1.793 124.528 122.820 -0.141 0.000 1.858 60 A HA -0.131 4.190 4.320 0.000 0.000 0.216 60 A C 0.617 178.156 177.584 -0.075 0.000 1.190 60 A CA 1.555 53.537 52.037 -0.092 0.000 0.617 60 A CB -0.146 18.805 19.000 -0.081 0.000 0.827 60 A HN 0.727 nan 8.150 nan 0.000 0.443 61 D N -0.925 119.422 120.400 -0.089 0.000 2.427 61 D HA 0.336 4.976 4.640 0.000 0.000 0.226 61 D C 0.523 176.780 176.300 -0.072 0.000 1.076 61 D CA -0.274 53.683 54.000 -0.071 0.000 0.849 61 D CB 0.923 41.675 40.800 -0.079 0.000 1.052 61 D HN 0.185 nan 8.370 nan 0.000 0.515 62 K N 0.983 121.369 120.400 -0.022 0.000 2.432 62 K HA -0.010 4.310 4.320 0.000 0.000 0.196 62 K C 1.054 177.708 176.600 0.090 0.000 1.038 62 K CA 0.422 56.725 56.287 0.027 0.000 0.986 62 K CB 0.261 32.788 32.500 0.046 0.000 0.782 62 K HN 0.355 nan 8.250 nan 0.000 0.485 63 S N -0.242 115.499 115.700 0.068 0.000 2.573 63 S HA 0.455 4.925 4.470 0.000 0.000 0.244 63 S C 0.023 174.659 174.600 0.059 0.000 0.984 63 S CA -0.693 57.609 58.200 0.169 0.000 1.001 63 S CB 0.532 63.817 63.200 0.142 0.000 0.788 63 S HN 0.154 nan 8.310 nan 0.000 0.456 64 A N 0.192 122.847 122.820 -0.275 0.000 2.572 64 A HA 0.734 5.054 4.320 0.000 0.000 0.295 64 A C -0.347 176.641 177.584 -0.993 0.000 1.072 64 A CA -0.687 50.949 52.037 -0.668 0.000 0.691 64 A CB 1.093 19.915 19.000 -0.298 0.000 1.291 64 A HN 0.473 nan 8.150 nan 0.000 0.404 65 V N 1.163 120.363 119.914 -1.191 0.000 3.139 65 V HA 0.332 4.452 4.120 0.000 0.000 0.307 65 V C 1.536 177.359 176.094 -0.450 0.000 1.095 65 V CA 1.070 62.999 62.300 -0.618 0.000 1.160 65 V CB 1.450 33.213 31.823 -0.099 0.000 1.003 65 V HN 1.673 nan 8.190 nan 0.000 0.489 66 A N 4.836 127.283 122.820 -0.621 0.000 2.235 66 A HA 0.306 4.626 4.320 0.000 0.000 0.208 66 A C 0.204 177.273 177.584 -0.858 0.000 1.172 66 A CA 0.454 52.007 52.037 -0.808 0.000 0.786 66 A CB -0.505 17.946 19.000 -0.915 0.000 0.804 66 A HN 0.632 nan 8.150 nan 0.000 0.479 67 F N -2.029 117.869 119.950 -0.087 0.000 2.603 67 F HA 0.584 5.111 4.527 0.000 0.000 0.317 67 F C 0.043 175.781 175.800 -0.105 0.000 1.066 67 F CA -0.911 57.026 58.000 -0.105 0.000 0.941 67 F CB 1.639 40.581 39.000 -0.097 0.000 1.291 67 F HN -0.263 nan 8.300 nan 0.000 0.472 68 T N 0.736 115.339 114.554 0.081 0.000 2.824 68 T HA 0.399 4.749 4.350 0.000 0.000 0.282 68 T C -0.583 174.089 174.700 -0.047 0.000 0.993 68 T CA -0.817 61.278 62.100 -0.007 0.000 0.967 68 T CB 1.756 70.601 68.868 -0.038 0.000 0.960 68 T HN 0.566 nan 8.240 nan 0.000 0.441 69 R N 1.854 122.308 120.500 -0.077 0.000 2.347 69 R HA 0.253 4.593 4.340 0.000 0.000 0.304 69 R C 1.096 177.336 176.300 -0.099 0.000 1.072 69 R CA 0.071 56.099 56.100 -0.119 0.000 0.980 69 R CB 0.291 30.517 30.300 -0.124 0.000 0.986 69 R HN 0.878 nan 8.270 nan 0.000 0.448 70 T N 0.223 114.715 114.554 -0.104 0.000 3.022 70 T HA 0.338 4.688 4.350 0.000 0.000 0.250 70 T C 0.683 175.341 174.700 -0.070 0.000 1.060 70 T CA 0.163 62.216 62.100 -0.079 0.000 1.013 70 T CB 0.742 69.566 68.868 -0.072 0.000 0.982 70 T HN 0.642 nan 8.240 nan 0.000 0.508 71 G N 0.369 109.122 108.800 -0.079 0.000 2.349 71 G HA2 0.320 4.280 3.960 0.000 0.000 0.294 71 G HA3 0.320 4.280 3.960 0.000 0.000 0.294 71 G C -0.436 174.434 174.900 -0.050 0.000 1.380 71 G CA -0.558 44.508 45.100 -0.057 0.000 0.811 71 G HN -0.111 nan 8.290 nan 0.000 0.519 72 N N -0.175 118.513 118.700 -0.020 0.000 2.069 72 N HA -0.150 4.590 4.740 0.000 0.000 0.196 72 N C 1.915 177.468 175.510 0.071 0.000 1.024 72 N CA 2.343 55.405 53.050 0.020 0.000 0.869 72 N CB -0.086 38.422 38.487 0.035 0.000 1.035 72 N HN 0.905 nan 8.380 nan 0.000 0.434 73 A N -1.092 121.743 122.820 0.025 0.000 2.564 73 A HA 0.308 4.628 4.320 0.000 0.000 0.279 73 A C 0.097 177.605 177.584 -0.128 0.000 1.232 73 A CA -0.017 52.012 52.037 -0.013 0.000 0.950 73 A CB 0.037 19.034 19.000 -0.005 0.000 1.138 73 A HN 0.273 nan 8.150 nan 0.000 0.526 74 T N -2.826 111.644 114.554 -0.139 0.000 2.909 74 T HA 0.815 5.165 4.350 0.000 0.000 0.299 74 T C -0.622 173.956 174.700 -0.203 0.000 1.073 74 T CA -0.085 61.917 62.100 -0.164 0.000 0.999 74 T CB 1.783 70.588 68.868 -0.105 0.000 1.098 74 T HN 1.246 nan 8.240 nan 0.000 0.477 75 A N 1.446 124.130 122.820 -0.226 0.000 2.606 75 A HA 0.874 5.194 4.320 0.000 0.000 0.293 75 A C -0.733 176.757 177.584 -0.156 0.000 1.082 75 A CA -0.930 50.975 52.037 -0.219 0.000 0.685 75 A CB 1.686 20.469 19.000 -0.362 0.000 1.284 75 A HN 0.927 nan 8.150 nan 0.000 0.408 76 S N 0.176 115.819 115.700 -0.095 0.000 2.536 76 S HA 0.575 5.045 4.470 0.000 0.000 0.287 76 S C -0.557 174.046 174.600 0.005 0.000 1.101 76 S CA -0.389 57.773 58.200 -0.063 0.000 0.950 76 S CB 1.519 64.686 63.200 -0.055 0.000 1.056 76 S HN 0.837 nan 8.310 nan 0.000 0.481 77 I N 2.700 123.246 120.570 -0.040 0.000 2.496 77 I HA 0.214 4.384 4.170 0.000 0.000 0.285 77 I C 0.002 176.032 176.117 -0.144 0.000 1.080 77 I CA -0.251 61.021 61.300 -0.046 0.000 1.404 77 I CB 0.396 38.198 38.000 -0.330 0.000 1.403 77 I HN 0.515 nan 8.210 nan 0.000 0.539 78 K N 6.018 126.331 120.400 -0.145 0.000 2.258 78 K HA 0.395 4.715 4.320 0.000 0.000 0.264 78 K C 0.046 176.596 176.600 -0.084 0.000 1.007 78 K CA -0.516 55.701 56.287 -0.116 0.000 0.941 78 K CB 0.787 33.201 32.500 -0.144 0.000 0.966 78 K HN 0.738 nan 8.250 nan 0.000 0.480 79 A N 0.887 123.686 122.820 -0.036 0.000 2.507 79 A HA 0.366 4.686 4.320 0.000 0.000 0.235 79 A C 1.223 178.797 177.584 -0.017 0.000 1.070 79 A CA 0.758 52.800 52.037 0.008 0.000 0.768 79 A CB -0.519 18.484 19.000 0.004 0.000 1.011 79 A HN 0.932 nan 8.150 nan 0.000 0.502 80 G N 0.756 109.561 108.800 0.008 0.000 2.176 80 G HA2 -0.209 3.751 3.960 0.000 0.000 0.253 80 G HA3 -0.209 3.751 3.960 0.000 0.000 0.253 80 G C 0.401 175.266 174.900 -0.058 0.000 0.979 80 G CA 0.533 45.616 45.100 -0.027 0.000 0.641 80 G HN 1.307 nan 8.290 nan 0.000 0.530 81 T N 1.440 115.970 114.554 -0.040 0.000 2.779 81 T HA 0.559 4.909 4.350 0.000 0.000 0.296 81 T C 0.461 175.158 174.700 -0.005 0.000 0.938 81 T CA 0.329 62.365 62.100 -0.108 0.000 1.119 81 T CB 1.285 70.092 68.868 -0.101 0.000 0.891 81 T HN 0.345 nan 8.240 nan 0.000 0.526 82 I N 3.462 123.954 120.570 -0.129 0.000 2.406 82 I HA 0.440 4.610 4.170 0.000 0.000 0.290 82 I C -0.544 175.546 176.117 -0.044 0.000 0.999 82 I CA -0.993 60.276 61.300 -0.052 0.000 1.124 82 I CB 1.800 39.766 38.000 -0.058 0.000 1.289 82 I HN 0.282 nan 8.210 nan 0.000 0.441 83 V N 5.227 125.195 119.914 0.090 0.000 2.444 83 V HA 0.307 4.427 4.120 0.000 0.000 0.294 83 V C 0.058 176.256 176.094 0.173 0.000 1.022 83 V CA -0.777 61.649 62.300 0.209 0.000 0.850 83 V CB 1.783 33.803 31.823 0.328 0.000 0.992 83 V HN 0.634 nan 8.190 nan 0.000 0.426 84 E N 3.221 123.531 120.200 0.184 0.000 2.316 84 E HA 0.398 4.748 4.350 0.000 0.000 0.275 84 E C -1.266 175.439 176.600 0.175 0.000 1.029 84 E CA 0.110 56.614 56.400 0.173 0.000 0.871 84 E CB 1.692 31.481 29.700 0.148 0.000 1.022 84 E HN 0.566 nan 8.360 nan 0.000 0.418 85 V N 6.200 126.211 119.914 0.161 0.000 2.610 85 V HA 0.218 4.338 4.120 0.000 0.000 0.298 85 V C -0.461 175.708 176.094 0.126 0.000 1.067 85 V CA -0.381 62.005 62.300 0.143 0.000 0.894 85 V CB 1.262 33.170 31.823 0.141 0.000 1.015 85 V HN 0.908 nan 8.190 nan 0.000 0.432 86 N N 4.861 123.636 118.700 0.126 0.000 2.738 86 N HA -0.140 4.600 4.740 0.000 0.000 0.249 86 N C 1.067 176.624 175.510 0.079 0.000 1.047 86 N CA 1.969 55.079 53.050 0.100 0.000 0.707 86 N CB -1.110 37.428 38.487 0.086 0.000 0.937 86 N HN 2.303 nan 8.380 nan 0.000 0.545 87 G N -1.644 107.232 108.800 0.128 0.000 2.304 87 G HA2 -0.366 3.594 3.960 0.000 0.000 0.252 87 G HA3 -0.366 3.594 3.960 0.000 0.000 0.252 87 G C 0.151 174.937 174.900 -0.190 0.000 1.014 87 G CA 0.939 46.019 45.100 -0.034 0.000 0.619 87 G HN 0.598 nan 8.290 nan 0.000 0.525 88 K N 0.230 120.616 120.400 -0.023 0.000 2.090 88 K HA 0.613 4.933 4.320 0.000 0.000 0.250 88 K C -0.131 176.498 176.600 0.049 0.000 1.004 88 K CA -0.682 55.594 56.287 -0.019 0.000 0.919 88 K CB 1.926 34.429 32.500 0.005 0.000 1.045 88 K HN 0.325 nan 8.250 nan 0.000 0.471 89 L N 1.837 123.076 121.223 0.026 0.000 2.298 89 L HA 0.298 4.638 4.340 0.000 0.000 0.284 89 L C -1.235 175.630 176.870 -0.008 0.000 1.013 89 L CA -0.797 54.068 54.840 0.041 0.000 0.824 89 L CB 1.203 43.281 42.059 0.033 0.000 1.221 89 L HN 0.186 nan 8.230 nan 0.000 0.418 90 V N 5.525 125.436 119.914 -0.005 0.000 2.459 90 V HA 0.456 4.576 4.120 0.000 0.000 0.295 90 V C -0.282 175.720 176.094 -0.153 0.000 1.029 90 V CA -0.436 61.802 62.300 -0.104 0.000 0.874 90 V CB 1.640 33.421 31.823 -0.070 0.000 0.985 90 V HN 0.873 nan 8.190 nan 0.000 0.438 91 Q N 3.832 123.442 119.800 -0.316 0.000 2.456 91 Q HA 0.682 5.022 4.340 0.000 0.000 0.283 91 Q C -2.078 173.631 176.000 -0.484 0.000 1.084 91 Q CA -0.788 54.865 55.803 -0.250 0.000 0.801 91 Q CB 2.527 31.209 28.738 -0.093 0.000 1.434 91 Q HN 0.493 nan 8.270 nan 0.000 0.419 92 F N 1.430 121.367 119.950 -0.022 0.000 2.434 92 F HA 0.281 4.808 4.527 0.000 0.000 0.355 92 F C 1.059 176.842 175.800 -0.029 0.000 1.115 92 F CA -0.641 57.349 58.000 -0.017 0.000 1.010 92 F CB 2.160 41.155 39.000 -0.009 0.000 1.234 92 F HN 0.813 nan 8.300 nan 0.000 0.439 93 T N -0.686 113.919 114.554 0.086 0.000 3.043 93 T HA 0.460 4.810 4.350 0.000 0.000 0.263 93 T C 0.708 175.437 174.700 0.049 0.000 1.094 93 T CA 0.452 62.577 62.100 0.042 0.000 1.127 93 T CB 0.188 69.060 68.868 0.006 0.000 0.905 93 T HN 0.487 nan 8.240 nan 0.000 0.490 94 A N 0.863 123.729 122.820 0.077 0.000 2.387 94 A HA 0.629 4.949 4.320 0.000 0.000 0.303 94 A C -1.159 176.473 177.584 0.080 0.000 1.145 94 A CA -0.879 51.193 52.037 0.059 0.000 0.801 94 A CB 0.861 19.887 19.000 0.043 0.000 1.342 94 A HN 0.181 nan 8.150 nan 0.000 0.440 95 D N 1.663 122.084 120.400 0.036 0.000 2.450 95 D HA 0.381 5.021 4.640 0.000 0.000 0.247 95 D C -0.221 176.096 176.300 0.028 0.000 1.162 95 D CA 1.289 55.296 54.000 0.012 0.000 0.879 95 D CB 0.503 41.296 40.800 -0.012 0.000 1.163 95 D HN 0.372 nan 8.370 nan 0.000 0.472 96 T N 1.277 115.835 114.554 0.008 0.000 2.824 96 T HA 0.631 4.981 4.350 0.000 0.000 0.282 96 T C 0.120 174.801 174.700 -0.032 0.000 0.993 96 T CA -0.821 61.301 62.100 0.037 0.000 0.967 96 T CB 1.687 70.659 68.868 0.174 0.000 0.960 96 T HN 0.362 nan 8.240 nan 0.000 0.441 97 A N 3.179 125.992 122.820 -0.013 0.000 2.483 97 A HA 0.523 4.843 4.320 0.000 0.000 0.238 97 A C 0.088 177.642 177.584 -0.050 0.000 1.070 97 A CA -0.246 51.767 52.037 -0.040 0.000 0.770 97 A CB -0.325 18.657 19.000 -0.030 0.000 1.008 97 A HN 0.850 nan 8.150 nan 0.000 0.497 98 I N 1.556 122.074 120.570 -0.086 0.000 2.331 98 I HA 0.160 4.330 4.170 0.000 0.000 0.292 98 I C 0.383 176.455 176.117 -0.075 0.000 0.998 98 I CA -0.122 61.121 61.300 -0.094 0.000 1.267 98 I CB 1.540 39.446 38.000 -0.156 0.000 1.386 98 I HN 0.584 nan 8.210 nan 0.000 0.476 99 T N 7.415 121.943 114.554 -0.043 0.000 2.784 99 T HA 0.196 4.546 4.350 0.000 0.000 0.291 99 T C 0.227 174.894 174.700 -0.055 0.000 0.942 99 T CA -0.223 61.856 62.100 -0.035 0.000 1.161 99 T CB 0.040 68.905 68.868 -0.005 0.000 0.885 99 T HN 0.256 nan 8.240 nan 0.000 0.534 100 M N 5.368 124.922 119.600 -0.077 0.000 2.318 100 M HA 0.402 4.882 4.480 0.000 0.000 0.347 100 M C -1.717 174.521 176.300 -0.103 0.000 1.175 100 M CA -2.995 52.235 55.300 -0.117 0.000 1.075 100 M CB 0.603 33.109 32.600 -0.158 0.000 1.614 100 M HN 0.400 nan 8.290 nan 0.000 0.456 101 P HA 0.476 nan 4.420 nan 0.000 0.317 101 P C -1.060 176.166 177.300 -0.123 0.000 1.307 101 P CA -0.642 62.408 63.100 -0.082 0.000 0.749 101 P CB 0.182 31.867 31.700 -0.026 0.000 1.377 102 A N -0.174 122.611 122.820 -0.059 0.000 2.498 102 A HA 0.346 4.666 4.320 0.000 0.000 0.239 102 A C 0.065 177.580 177.584 -0.115 0.000 1.068 102 A CA 0.006 52.008 52.037 -0.059 0.000 0.766 102 A CB -0.963 18.043 19.000 0.010 0.000 1.003 102 A HN 0.419 nan 8.150 nan 0.000 0.497 103 L N 2.940 124.032 121.223 -0.218 0.000 2.319 103 L HA 0.380 4.720 4.340 0.000 0.000 0.281 103 L C -0.245 176.570 176.870 -0.092 0.000 1.005 103 L CA -0.418 54.168 54.840 -0.423 0.000 0.828 103 L CB 1.766 43.086 42.059 -1.233 0.000 1.227 103 L HN 0.709 nan 8.230 nan 0.000 0.415 104 T N 1.447 116.135 114.554 0.223 0.000 2.795 104 T HA 0.529 4.879 4.350 0.000 0.000 0.282 104 T C 0.461 175.438 174.700 0.463 0.000 0.980 104 T CA -0.582 61.704 62.100 0.311 0.000 1.012 104 T CB 1.776 70.770 68.868 0.209 0.000 0.936 104 T HN 0.645 nan 8.240 nan 0.000 0.457 105 A N 1.978 125.005 122.820 0.345 0.000 2.567 105 A HA 0.475 4.795 4.320 0.000 0.000 0.240 105 A C 1.528 179.008 177.584 -0.173 0.000 1.053 105 A CA 0.367 52.431 52.037 0.046 0.000 0.755 105 A CB -1.031 17.933 19.000 -0.060 0.000 0.978 105 A HN 1.919 nan 8.150 nan 0.000 0.507 106 G N 2.470 111.065 108.800 -0.342 0.000 2.225 106 G HA2 -0.126 3.834 3.960 0.000 0.000 0.264 106 G HA3 -0.126 3.834 3.960 0.000 0.000 0.264 106 G C 0.182 175.107 174.900 0.041 0.000 1.060 106 G CA 0.419 45.308 45.100 -0.352 0.000 0.833 106 G HN 1.248 nan 8.290 nan 0.000 0.498 107 T N 0.502 115.048 114.554 -0.012 0.000 2.885 107 T HA 0.555 4.905 4.350 0.000 0.000 0.285 107 T C -0.608 174.024 174.700 -0.114 0.000 1.019 107 T CA -0.622 61.451 62.100 -0.045 0.000 1.010 107 T CB 1.891 70.664 68.868 -0.158 0.000 1.022 107 T HN 0.150 nan 8.240 nan 0.000 0.466 108 D N 1.226 121.583 120.400 -0.073 0.000 2.177 108 D HA 0.415 5.055 4.640 0.000 0.000 0.247 108 D C -0.826 175.355 176.300 -0.198 0.000 1.063 108 D CA 0.060 54.098 54.000 0.064 0.000 0.867 108 D CB 1.072 41.997 40.800 0.210 0.000 1.168 108 D HN 0.417 nan 8.370 nan 0.000 0.445 109 Y N -0.099 120.144 120.300 -0.095 0.000 2.524 109 Y HA 0.577 5.127 4.550 0.000 0.000 0.344 109 Y C 0.305 175.851 175.900 -0.590 0.000 1.012 109 Y CA -1.126 56.742 58.100 -0.388 0.000 1.068 109 Y CB 1.782 39.735 38.460 -0.846 0.000 1.249 109 Y HN 0.340 nan 8.280 nan 0.000 0.468 110 A N 2.392 124.779 122.820 -0.722 0.000 2.340 110 A HA 0.819 5.139 4.320 0.000 0.000 0.331 110 A C -1.096 176.092 177.584 -0.660 0.000 1.140 110 A CA -0.692 50.767 52.037 -0.963 0.000 0.801 110 A CB 0.583 18.660 19.000 -1.538 0.000 1.234 110 A HN 0.724 nan 8.150 nan 0.000 0.469 111 I N 1.418 121.555 120.570 -0.722 0.000 2.377 111 I HA 0.370 4.540 4.170 0.000 0.000 0.293 111 I C -1.299 174.481 176.117 -0.562 0.000 0.987 111 I CA -0.288 60.700 61.300 -0.521 0.000 1.185 111 I CB 1.298 38.936 38.000 -0.604 0.000 1.341 111 I HN 0.627 nan 8.210 nan 0.000 0.455 112 Y N 4.787 124.980 120.300 -0.178 0.000 2.393 112 Y HA 0.499 5.049 4.550 0.000 0.000 0.341 112 Y C -0.176 175.686 175.900 -0.063 0.000 0.988 112 Y CA -0.918 57.105 58.100 -0.127 0.000 1.078 112 Y CB 1.960 40.311 38.460 -0.183 0.000 1.203 112 Y HN 0.121 nan 8.280 nan 0.000 0.453 113 V N 3.761 123.776 119.914 0.168 0.000 2.328 113 V HA 0.259 4.379 4.120 0.000 0.000 0.278 113 V C -0.309 175.876 176.094 0.151 0.000 1.021 113 V CA -0.818 61.606 62.300 0.206 0.000 0.838 113 V CB 0.242 32.246 31.823 0.302 0.000 0.999 113 V HN 0.901 nan 8.190 nan 0.000 0.447 114 C N 3.686 123.036 119.300 0.084 0.000 2.382 114 C HA 0.277 4.738 4.460 0.000 0.000 0.363 114 C C 1.775 176.832 174.990 0.112 0.000 1.213 114 C CA -0.564 58.483 59.018 0.048 0.000 2.363 114 C CB 1.024 28.715 27.740 -0.082 0.000 2.397 114 C HN 0.954 nan 8.230 nan 0.000 0.573 115 D N 0.889 121.366 120.400 0.128 0.000 2.350 115 D HA -0.151 4.489 4.640 0.000 0.000 0.216 115 D C 0.887 177.236 176.300 0.080 0.000 0.968 115 D CA 1.103 55.161 54.000 0.097 0.000 0.894 115 D CB -0.475 40.379 40.800 0.090 0.000 0.909 115 D HN 0.755 nan 8.370 nan 0.000 0.520 116 D N -1.007 119.464 120.400 0.118 0.000 2.328 116 D HA 0.148 4.788 4.640 0.000 0.000 0.226 116 D C 1.703 178.040 176.300 0.063 0.000 1.066 116 D CA 0.571 54.627 54.000 0.093 0.000 0.861 116 D CB -0.163 40.717 40.800 0.133 0.000 0.912 116 D HN 0.341 nan 8.370 nan 0.000 0.521 117 G N 0.002 108.831 108.800 0.047 0.000 2.213 117 G HA2 -0.268 3.692 3.960 0.000 0.000 0.236 117 G HA3 -0.268 3.692 3.960 0.000 0.000 0.236 117 G C 0.529 175.463 174.900 0.056 0.000 0.991 117 G CA 0.366 45.456 45.100 -0.015 0.000 0.629 117 G HN 0.748 nan 8.290 nan 0.000 0.517 118 T N -1.625 113.001 114.554 0.120 0.000 2.904 118 T HA 0.636 4.986 4.350 0.000 0.000 0.290 118 T C -0.058 174.759 174.700 0.194 0.000 1.018 118 T CA -0.085 62.112 62.100 0.161 0.000 1.075 118 T CB 2.754 71.695 68.868 0.121 0.000 0.986 118 T HN 1.189 nan 8.240 nan 0.000 0.523 119 V N 3.774 123.806 119.914 0.197 0.000 2.407 119 V HA 0.684 4.804 4.120 0.000 0.000 0.291 119 V C -0.420 175.683 176.094 0.015 0.000 1.018 119 V CA -0.846 61.521 62.300 0.112 0.000 0.842 119 V CB 0.920 32.759 31.823 0.026 0.000 0.996 119 V HN 1.122 nan 8.190 nan 0.000 0.426 120 R N 5.484 125.977 120.500 -0.010 0.000 2.771 120 R HA 0.926 5.266 4.340 0.000 0.000 0.274 120 R C -1.111 175.188 176.300 -0.002 0.000 0.987 120 R CA -0.711 55.375 56.100 -0.024 0.000 0.908 120 R CB 2.230 32.500 30.300 -0.050 0.000 1.213 120 R HN 0.688 nan 8.270 nan 0.000 0.468 121 A N 1.138 123.952 122.820 -0.010 0.000 2.324 121 A HA 0.608 4.928 4.320 0.000 0.000 0.330 121 A C -1.231 176.379 177.584 0.045 0.000 1.165 121 A CA -0.486 51.553 52.037 0.004 0.000 0.813 121 A CB 1.459 20.479 19.000 0.034 0.000 1.197 121 A HN 0.790 nan 8.150 nan 0.000 0.484 122 D N -0.326 120.145 120.400 0.118 0.000 2.661 122 D HA 0.384 5.024 4.640 0.000 0.000 0.228 122 D C 1.066 177.523 176.300 0.261 0.000 1.210 122 D CA 0.341 54.449 54.000 0.180 0.000 0.826 122 D CB 1.959 42.831 40.800 0.119 0.000 1.542 122 D HN 0.359 nan 8.370 nan 0.000 0.447 123 S N 1.991 117.879 115.700 0.314 0.000 2.453 123 S HA -0.070 4.400 4.470 0.000 0.000 0.231 123 S C 0.909 175.632 174.600 0.205 0.000 1.005 123 S CA 0.118 58.405 58.200 0.144 0.000 0.949 123 S CB -0.214 63.026 63.200 0.067 0.000 0.774 123 S HN 0.471 nan 8.310 nan 0.000 0.510 124 N N 0.535 119.350 118.700 0.192 0.000 2.470 124 N HA 0.152 4.892 4.740 0.000 0.000 0.268 124 N C -0.909 174.778 175.510 0.294 0.000 1.136 124 N CA -0.196 52.992 53.050 0.230 0.000 0.961 124 N CB 0.387 38.953 38.487 0.133 0.000 1.067 124 N HN 0.186 nan 8.380 nan 0.000 0.468 125 F N 1.438 121.490 119.950 0.170 0.000 2.692 125 F HA 0.192 4.719 4.527 0.000 0.000 0.303 125 F C 1.823 177.776 175.800 0.254 0.000 1.114 125 F CA -0.020 58.105 58.000 0.208 0.000 1.361 125 F CB 0.448 39.521 39.000 0.122 0.000 1.063 125 F HN 0.446 nan 8.300 nan 0.000 0.550 126 S N -0.753 115.151 115.700 0.341 0.000 2.599 126 S HA 0.645 5.115 4.470 0.000 0.000 0.236 126 S C 0.392 175.089 174.600 0.161 0.000 1.077 126 S CA 0.342 58.688 58.200 0.243 0.000 0.906 126 S CB 0.552 63.847 63.200 0.158 0.000 0.804 126 S HN 0.095 nan 8.310 nan 0.000 0.497 127 A N 1.801 124.615 122.820 -0.010 0.000 2.582 127 A HA 0.650 4.970 4.320 0.000 0.000 0.297 127 A C -3.188 174.140 177.584 -0.427 0.000 1.059 127 A CA -1.246 50.588 52.037 -0.338 0.000 0.705 127 A CB 0.745 19.677 19.000 -0.112 0.000 1.279 127 A HN 0.047 nan 8.150 nan 0.000 0.404 128 P HA 0.322 nan 4.420 nan 0.000 0.274 128 P C -0.071 177.201 177.300 -0.046 0.000 1.256 128 P CA 0.108 62.996 63.100 -0.354 0.000 0.795 128 P CB 0.178 31.591 31.700 -0.477 0.000 1.038 129 T N 0.048 114.623 114.554 0.036 0.000 2.867 129 T HA 0.342 4.692 4.350 0.000 0.000 0.297 129 T C 1.225 176.014 174.700 0.148 0.000 0.989 129 T CA 1.099 63.245 62.100 0.077 0.000 1.159 129 T CB -0.813 68.091 68.868 0.060 0.000 0.928 129 T HN 0.848 nan 8.240 nan 0.000 0.538 130 G N 2.160 110.994 108.800 0.056 0.000 2.198 130 G HA2 -0.229 3.731 3.960 0.000 0.000 0.257 130 G HA3 -0.229 3.731 3.960 0.000 0.000 0.257 130 G C -0.317 174.430 174.900 -0.254 0.000 1.042 130 G CA -0.171 44.884 45.100 -0.074 0.000 0.791 130 G HN 0.752 nan 8.290 nan 0.000 0.502 131 Y N -0.678 119.579 120.300 -0.072 0.000 2.504 131 Y HA 0.593 5.143 4.550 0.000 0.000 0.344 131 Y C 0.741 176.595 175.900 -0.077 0.000 1.023 131 Y CA -0.318 57.735 58.100 -0.078 0.000 1.020 131 Y CB 1.789 40.176 38.460 -0.121 0.000 1.282 131 Y HN 0.383 nan 8.280 nan 0.000 0.454 132 T N -2.253 112.359 114.554 0.097 0.000 2.849 132 T HA 0.168 4.518 4.350 0.000 0.000 0.284 132 T C 1.173 175.911 174.700 0.063 0.000 1.004 132 T CA -0.067 62.068 62.100 0.059 0.000 1.021 132 T CB 1.301 70.195 68.868 0.043 0.000 1.013 132 T HN 0.745 nan 8.240 nan 0.000 0.527 133 S N 0.016 115.748 115.700 0.052 0.000 2.595 133 S HA -0.049 4.421 4.470 0.000 0.000 0.235 133 S C 1.450 176.102 174.600 0.085 0.000 0.974 133 S CA 0.791 59.033 58.200 0.070 0.000 0.942 133 S CB -1.063 62.185 63.200 0.081 0.000 0.766 133 S HN 0.795 nan 8.310 nan 0.000 0.536 134 T N 2.026 116.627 114.554 0.078 0.000 2.983 134 T HA -0.002 4.349 4.350 0.000 0.000 0.250 134 T C 2.187 176.945 174.700 0.097 0.000 1.037 134 T CA 1.438 63.587 62.100 0.081 0.000 1.142 134 T CB -0.635 68.271 68.868 0.064 0.000 0.876 134 T HN 0.797 nan 8.240 nan 0.000 0.455 135 T N 0.224 114.846 114.554 0.112 0.000 3.055 135 T HA 0.411 4.761 4.350 0.000 0.000 0.265 135 T C 0.620 175.422 174.700 0.170 0.000 1.111 135 T CA 0.341 62.533 62.100 0.153 0.000 1.118 135 T CB -0.164 68.816 68.868 0.186 0.000 0.909 135 T HN 0.325 nan 8.240 nan 0.000 0.501 136 A N 0.772 123.665 122.820 0.121 0.000 2.355 136 A HA 0.766 5.086 4.320 0.000 0.000 0.317 136 A C -0.345 177.343 177.584 0.174 0.000 1.094 136 A CA -1.131 50.944 52.037 0.062 0.000 0.764 136 A CB 1.353 20.241 19.000 -0.186 0.000 1.230 136 A HN 0.438 nan 8.150 nan 0.000 0.448 137 R N 1.790 122.425 120.500 0.224 0.000 2.445 137 R HA 0.422 4.762 4.340 0.000 0.000 0.308 137 R C -0.569 175.840 176.300 0.181 0.000 0.961 137 R CA -0.552 55.674 56.100 0.209 0.000 0.862 137 R CB 1.097 31.485 30.300 0.147 0.000 1.144 137 R HN 0.734 nan 8.270 nan 0.000 0.447 138 K N 3.672 124.100 120.400 0.047 0.000 2.312 138 K HA 0.118 4.438 4.320 0.000 0.000 0.287 138 K C 0.536 176.998 176.600 -0.230 0.000 1.062 138 K CA -0.268 55.811 56.287 -0.348 0.000 0.934 138 K CB 0.991 33.296 32.500 -0.325 0.000 1.027 138 K HN 0.557 nan 8.250 nan 0.000 0.478 139 V N 0.657 120.393 119.914 -0.297 0.000 3.572 139 V HA 0.476 4.596 4.120 0.000 0.000 0.260 139 V C 0.637 176.538 176.094 -0.321 0.000 1.324 139 V CA 0.494 62.642 62.300 -0.252 0.000 1.068 139 V CB 0.199 32.015 31.823 -0.011 0.000 0.837 139 V HN 0.823 nan 8.190 nan 0.000 0.450 140 G N -1.330 107.125 108.800 -0.576 0.000 2.428 140 G HA2 0.676 4.636 3.960 0.000 0.000 0.305 140 G HA3 0.676 4.636 3.960 0.000 0.000 0.305 140 G C -0.604 173.442 174.900 -1.424 0.000 1.260 140 G CA 0.213 44.585 45.100 -1.213 0.000 0.853 140 G HN 1.166 nan 8.290 nan 0.000 0.480 141 G N -1.832 106.060 108.800 -1.513 0.000 2.430 141 G HA2 0.819 4.779 3.960 0.000 0.000 0.300 141 G HA3 0.819 4.779 3.960 0.000 0.000 0.300 141 G C -1.388 173.456 174.900 -0.093 0.000 1.330 141 G CA 0.268 44.981 45.100 -0.645 0.000 0.813 141 G HN 1.810 nan 8.290 nan 0.000 0.487 142 F N -2.101 117.952 119.950 0.170 0.000 2.745 142 F HA 0.845 5.372 4.527 0.000 0.000 0.316 142 F C -1.071 175.022 175.800 0.490 0.000 1.155 142 F CA -1.453 56.747 58.000 0.334 0.000 0.937 142 F CB 1.661 40.765 39.000 0.173 0.000 1.361 142 F HN 0.717 nan 8.300 nan 0.000 0.472 143 H N 0.198 119.634 119.070 0.610 0.000 2.466 143 H HA 0.382 4.938 4.556 0.000 0.000 0.338 143 H C -1.877 173.839 175.328 0.647 0.000 1.091 143 H CA -0.936 55.414 56.048 0.503 0.000 1.207 143 H CB 1.133 31.128 29.762 0.388 0.000 1.466 143 H HN 0.688 nan 8.280 nan 0.000 0.493 144 Y N 4.863 125.149 120.300 -0.023 0.000 2.556 144 Y HA 0.459 5.009 4.550 0.000 0.000 0.352 144 Y C -0.183 175.549 175.900 -0.280 0.000 1.006 144 Y CA -0.633 57.503 58.100 0.060 0.000 1.277 144 Y CB -0.540 38.100 38.460 0.299 0.000 1.136 144 Y HN 0.842 nan 8.280 nan 0.000 0.523 145 A N 8.053 130.720 122.820 -0.254 0.000 2.346 145 A HA 0.339 4.659 4.320 0.000 0.000 0.252 145 A C -1.732 175.702 177.584 -0.251 0.000 1.089 145 A CA -1.115 50.878 52.037 -0.074 0.000 0.797 145 A CB 0.008 19.090 19.000 0.137 0.000 1.047 145 A HN 0.655 nan 8.150 nan 0.000 0.494 146 P HA 0.198 nan 4.420 nan 0.000 0.255 146 P C 0.418 177.845 177.300 0.211 0.000 1.248 146 P CA 1.129 64.183 63.100 -0.076 0.000 0.807 146 P CB 0.333 31.897 31.700 -0.225 0.000 1.150 147 G N -0.527 108.401 108.800 0.213 0.000 2.576 147 G HA2 0.398 4.358 3.960 0.000 0.000 0.290 147 G HA3 0.398 4.358 3.960 0.000 0.000 0.290 147 G C -1.115 173.835 174.900 0.082 0.000 1.442 147 G CA -0.352 44.850 45.100 0.169 0.000 0.792 147 G HN 0.024 nan 8.290 nan 0.000 0.491 148 S N 0.334 116.041 115.700 0.012 0.000 2.593 148 S HA 0.390 4.860 4.470 0.000 0.000 0.269 148 S C 0.383 174.992 174.600 0.014 0.000 1.334 148 S CA -0.573 57.627 58.200 -0.000 0.000 1.015 148 S CB 0.812 63.991 63.200 -0.035 0.000 0.912 148 S HN 0.550 nan 8.310 nan 0.000 0.541 149 N N 0.912 119.626 118.700 0.024 0.000 2.371 149 N HA 0.385 5.125 4.740 0.000 0.000 0.243 149 N C -0.223 175.258 175.510 -0.047 0.000 1.287 149 N CA 0.065 53.125 53.050 0.017 0.000 0.911 149 N CB 0.061 38.582 38.487 0.057 0.000 1.142 149 N HN 0.943 nan 8.380 nan 0.000 0.451 150 A N 0.391 123.157 122.820 -0.089 0.000 2.350 150 A HA 0.478 4.798 4.320 0.000 0.000 0.293 150 A C 1.192 178.695 177.584 -0.136 0.000 1.231 150 A CA -0.162 51.797 52.037 -0.130 0.000 0.883 150 A CB -0.364 18.535 19.000 -0.168 0.000 1.133 150 A HN 0.725 nan 8.150 nan 0.000 0.533 151 A N 2.760 125.515 122.820 -0.109 0.000 1.933 151 A HA 0.289 4.609 4.320 0.000 0.000 0.218 151 A C 1.606 179.131 177.584 -0.097 0.000 1.175 151 A CA 2.161 54.142 52.037 -0.092 0.000 0.628 151 A CB -0.319 18.636 19.000 -0.076 0.000 0.814 151 A HN 1.469 nan 8.150 nan 0.000 0.444 152 A N -1.742 121.005 122.820 -0.121 0.000 3.907 152 A HA 0.611 4.931 4.320 0.000 0.000 0.166 152 A C 0.234 177.692 177.584 -0.210 0.000 0.948 152 A CA -0.041 51.920 52.037 -0.127 0.000 1.077 152 A CB 0.136 19.070 19.000 -0.109 0.000 1.553 152 A HN 0.203 nan 8.150 nan 0.000 0.740 153 Q N -0.372 119.291 119.800 -0.227 0.000 2.211 153 Q HA 0.490 4.830 4.340 0.000 0.000 0.301 153 Q C -0.131 175.727 176.000 -0.236 0.000 0.884 153 Q CA 0.246 55.862 55.803 -0.312 0.000 1.115 153 Q CB 0.944 29.472 28.738 -0.350 0.000 1.217 153 Q HN 0.630 nan 8.270 nan 0.000 0.451 154 A N 0.059 122.754 122.820 -0.208 0.000 2.589 154 A HA 0.597 4.917 4.320 0.000 0.000 0.283 154 A C 0.798 178.248 177.584 -0.224 0.000 1.187 154 A CA 0.194 52.109 52.037 -0.202 0.000 0.957 154 A CB 0.294 19.193 19.000 -0.168 0.000 1.175 154 A HN 0.456 nan 8.150 nan 0.000 0.532 155 G N -1.037 107.634 108.800 -0.215 0.000 2.693 155 G HA2 0.300 4.260 3.960 0.000 0.000 0.226 155 G HA3 0.300 4.260 3.960 0.000 0.000 0.226 155 G C 0.422 175.217 174.900 -0.176 0.000 1.354 155 G CA -0.294 44.687 45.100 -0.197 0.000 0.873 155 G HN 1.494 nan 8.290 nan 0.000 0.562 156 G N -0.733 107.962 108.800 -0.175 0.000 3.075 156 G HA2 0.784 4.744 3.960 0.000 0.000 0.253 156 G HA3 0.784 4.744 3.960 0.000 0.000 0.253 156 G C 0.097 174.864 174.900 -0.222 0.000 1.353 156 G CA 0.534 45.540 45.100 -0.157 0.000 1.051 156 G HN 1.593 nan 8.290 nan 0.000 0.553 157 N N -2.523 116.066 118.700 -0.186 0.000 2.992 157 N HA 0.456 5.197 4.740 0.000 0.000 0.338 157 N C 0.166 175.539 175.510 -0.228 0.000 1.376 157 N CA 0.200 53.123 53.050 -0.211 0.000 0.778 157 N CB 0.581 38.992 38.487 -0.128 0.000 1.232 157 N HN 0.431 nan 8.380 nan 0.000 0.581 158 T N -4.216 110.260 114.554 -0.131 0.000 3.308 158 T HA 0.335 4.685 4.350 0.000 0.000 0.270 158 T C -0.666 174.067 174.700 0.055 0.000 0.992 158 T CA -0.556 61.549 62.100 0.007 0.000 0.931 158 T CB -1.195 67.700 68.868 0.045 0.000 1.142 158 T HN 0.418 nan 8.240 nan 0.000 0.525 159 T N 2.958 117.520 114.554 0.012 0.000 2.853 159 T HA 0.654 5.004 4.350 0.000 0.000 0.317 159 T C 0.661 175.339 174.700 -0.036 0.000 1.059 159 T CA -0.553 61.548 62.100 0.003 0.000 0.954 159 T CB 0.621 69.483 68.868 -0.010 0.000 0.994 159 T HN 0.655 nan 8.240 nan 0.000 0.479 160 A N 4.513 127.292 122.820 -0.068 0.000 2.584 160 A HA 0.380 4.700 4.320 0.000 0.000 0.239 160 A C 0.509 177.870 177.584 -0.370 0.000 1.043 160 A CA 0.245 52.104 52.037 -0.296 0.000 0.756 160 A CB -0.044 18.782 19.000 -0.290 0.000 0.963 160 A HN 0.881 nan 8.150 nan 0.000 0.511 161 Q N 1.304 120.754 119.800 -0.584 0.000 2.776 161 Q HA 0.486 4.826 4.340 0.000 0.000 0.289 161 Q C -1.461 174.467 176.000 -0.121 0.000 0.912 161 Q CA -0.986 54.683 55.803 -0.223 0.000 0.789 161 Q CB 0.598 29.298 28.738 -0.063 0.000 1.498 161 Q HN 0.539 nan 8.270 nan 0.000 0.408 162 I N 2.460 123.100 120.570 0.116 0.000 2.587 162 I HA 0.033 4.203 4.170 0.000 0.000 0.284 162 I C 0.215 176.394 176.117 0.104 0.000 1.134 162 I CA -0.224 61.163 61.300 0.146 0.000 1.410 162 I CB 0.087 38.034 38.000 -0.088 0.000 1.392 162 I HN 0.535 nan 8.210 nan 0.000 0.545 163 N N 6.416 125.242 118.700 0.209 0.000 2.406 163 N HA -0.047 4.693 4.740 0.000 0.000 0.265 163 N C 1.208 176.832 175.510 0.190 0.000 1.203 163 N CA -0.061 53.119 53.050 0.216 0.000 0.945 163 N CB 0.575 39.253 38.487 0.319 0.000 1.165 163 N HN 0.629 nan 8.380 nan 0.000 0.485 164 E N 2.875 123.096 120.200 0.035 0.000 2.130 164 E HA -0.279 4.071 4.350 0.000 0.000 0.196 164 E C 0.462 177.040 176.600 -0.036 0.000 0.998 164 E CA 1.570 57.918 56.400 -0.087 0.000 0.806 164 E CB -0.466 29.060 29.700 -0.290 0.000 0.738 164 E HN 0.649 nan 8.360 nan 0.000 0.459 165 Y N 1.513 121.929 120.300 0.194 0.000 2.583 165 Y HA 0.026 4.576 4.550 0.000 0.000 0.293 165 Y C 2.360 178.410 175.900 0.250 0.000 1.157 165 Y CA 0.858 59.071 58.100 0.189 0.000 1.315 165 Y CB 0.129 38.717 38.460 0.212 0.000 1.021 165 Y HN 0.226 nan 8.280 nan 0.000 0.536 166 S N -0.738 115.251 115.700 0.481 0.000 2.593 166 S HA 0.106 4.576 4.470 0.000 0.000 0.217 166 S C 0.336 175.380 174.600 0.739 0.000 0.966 166 S CA -0.253 58.315 58.200 0.614 0.000 0.914 166 S CB -0.779 62.760 63.200 0.565 0.000 0.776 166 S HN 0.238 nan 8.310 nan 0.000 0.523 167 L N 3.935 125.534 121.223 0.625 0.000 2.410 167 L HA 0.362 4.702 4.340 0.000 0.000 0.273 167 L C 0.233 177.603 176.870 0.834 0.000 1.144 167 L CA -0.513 54.691 54.840 0.607 0.000 0.863 167 L CB 0.265 42.591 42.059 0.445 0.000 1.140 167 L HN 0.538 nan 8.230 nan 0.000 0.463 168 W N 3.252 124.914 121.300 0.604 0.000 2.864 168 W HA 0.643 5.303 4.660 0.000 0.000 0.343 168 W C -1.238 175.589 176.519 0.514 0.000 1.109 168 W CA -1.224 56.454 57.345 0.555 0.000 1.192 168 W CB 1.238 30.814 29.460 0.193 0.000 1.426 168 W HN 0.569 nan 8.180 nan 0.000 0.529 169 D N 0.935 121.676 120.400 0.569 0.000 2.531 169 D HA 0.338 4.978 4.640 0.000 0.000 0.244 169 D C 1.323 177.837 176.300 0.355 0.000 1.090 169 D CA -0.864 53.285 54.000 0.248 0.000 0.989 169 D CB 1.553 42.403 40.800 0.083 0.000 1.433 169 D HN 0.417 nan 8.370 nan 0.000 0.492 170 I N -2.612 117.988 120.570 0.050 0.000 2.657 170 I HA -0.090 4.080 4.170 0.000 0.000 0.261 170 I C 0.772 176.952 176.117 0.106 0.000 1.212 170 I CA 0.937 62.281 61.300 0.072 0.000 1.453 170 I CB -0.268 37.623 38.000 -0.181 0.000 1.092 170 I HN 0.190 nan 8.210 nan 0.000 0.452 171 K N 0.069 120.580 120.400 0.186 0.000 2.478 171 K HA 0.293 4.613 4.320 0.000 0.000 0.205 171 K C -0.776 176.039 176.600 0.358 0.000 1.033 171 K CA -0.179 56.257 56.287 0.248 0.000 1.091 171 K CB 0.668 33.345 32.500 0.295 0.000 0.844 171 K HN 0.256 nan 8.250 nan 0.000 0.507 172 F N 1.915 122.007 119.950 0.237 0.000 3.167 172 F HA 0.282 4.809 4.527 0.000 0.000 0.389 172 F C -1.294 174.809 175.800 0.504 0.000 1.233 172 F CA -0.590 57.618 58.000 0.347 0.000 1.238 172 F CB 0.652 39.863 39.000 0.352 0.000 1.971 172 F HN -0.141 nan 8.300 nan 0.000 0.651 173 R N 2.963 123.610 120.500 0.245 0.000 2.734 173 R HA 0.694 5.034 4.340 0.000 0.000 0.271 173 R C -3.351 172.663 176.300 -0.476 0.000 1.021 173 R CA -2.288 53.780 56.100 -0.054 0.000 0.893 173 R CB 1.256 31.553 30.300 -0.005 0.000 1.244 173 R HN 0.047 nan 8.270 nan 0.000 0.464 174 P HA 0.044 nan 4.420 nan 0.000 0.268 174 P C 0.098 177.158 177.300 -0.400 0.000 1.204 174 P CA 0.064 62.540 63.100 -1.039 0.000 0.768 174 P CB 1.110 32.191 31.700 -1.031 0.000 0.842 175 A N 3.608 126.333 122.820 -0.157 0.000 2.019 175 A HA 0.061 4.381 4.320 0.000 0.000 0.219 175 A C 1.249 178.776 177.584 -0.094 0.000 1.164 175 A CA 1.196 53.184 52.037 -0.082 0.000 0.644 175 A CB -1.232 17.767 19.000 -0.003 0.000 0.805 175 A HN 0.686 nan 8.150 nan 0.000 0.449 176 A N -0.572 122.187 122.820 -0.102 0.000 2.614 176 A HA 0.222 4.542 4.320 0.000 0.000 0.231 176 A C 1.185 178.697 177.584 -0.120 0.000 1.076 176 A CA 0.524 52.511 52.037 -0.082 0.000 0.767 176 A CB -0.150 18.805 19.000 -0.075 0.000 1.012 176 A HN 0.603 nan 8.150 nan 0.000 0.512 177 L N -0.410 120.767 121.223 -0.077 0.000 2.376 177 L HA 0.069 4.409 4.340 0.000 0.000 0.219 177 L C 0.528 177.326 176.870 -0.120 0.000 1.133 177 L CA 0.881 55.669 54.840 -0.088 0.000 0.816 177 L CB -0.425 41.594 42.059 -0.068 0.000 0.933 177 L HN 0.740 nan 8.230 nan 0.000 0.449 178 D N 0.000 120.317 120.400 -0.139 0.000 2.686 178 D HA 0.199 4.839 4.640 0.000 0.000 0.249 178 D C -2.030 174.088 176.300 -0.303 0.000 1.260 178 D CA -1.959 51.926 54.000 -0.190 0.000 0.910 178 D CB 2.263 43.006 40.800 -0.094 0.000 1.323 178 D HN -0.234 nan 8.370 nan 0.000 0.561 179 P HA 0.049 nan 4.420 nan 0.000 0.231 179 P C 0.291 177.279 177.300 -0.519 0.000 1.168 179 P CA 0.001 62.621 63.100 -0.799 0.000 0.779 179 P CB 0.531 31.195 31.700 -1.728 0.000 0.844 180 R N 0.137 120.454 120.500 -0.305 0.000 2.640 180 R HA 0.283 4.623 4.340 0.000 0.000 0.270 180 R C 1.268 177.555 176.300 -0.021 0.000 1.024 180 R CA 1.006 57.045 56.100 -0.101 0.000 1.085 180 R CB -0.544 29.643 30.300 -0.188 0.000 0.963 180 R HN 0.184 nan 8.270 nan 0.000 0.426 181 G N 1.837 110.688 108.800 0.084 0.000 2.153 181 G HA2 -0.289 3.671 3.960 0.000 0.000 0.252 181 G HA3 -0.289 3.671 3.960 0.000 0.000 0.252 181 G C 0.094 175.002 174.900 0.012 0.000 0.994 181 G CA 0.294 45.410 45.100 0.026 0.000 0.698 181 G HN 0.414 nan 8.290 nan 0.000 0.521 182 M N -0.578 119.082 119.600 0.101 0.000 2.762 182 M HA 0.673 5.153 4.480 0.000 0.000 0.306 182 M C 0.037 176.583 176.300 0.410 0.000 1.223 182 M CA -0.542 54.883 55.300 0.208 0.000 0.896 182 M CB 2.300 35.024 32.600 0.206 0.000 1.684 182 M HN 0.147 nan 8.290 nan 0.000 0.491 183 T N 1.448 116.244 114.554 0.404 0.000 2.952 183 T HA 0.496 4.846 4.350 0.000 0.000 0.305 183 T C -1.689 172.901 174.700 -0.183 0.000 1.064 183 T CA -0.673 61.591 62.100 0.275 0.000 1.008 183 T CB 1.263 70.239 68.868 0.180 0.000 1.078 183 T HN 0.517 nan 8.240 nan 0.000 0.459 184 L N 6.365 127.140 121.223 -0.747 0.000 2.361 184 L HA 0.584 4.924 4.340 0.000 0.000 0.278 184 L C -0.708 175.451 176.870 -1.185 0.000 1.113 184 L CA 0.077 54.029 54.840 -1.480 0.000 0.849 184 L CB 0.587 41.592 42.059 -1.758 0.000 1.155 184 L HN 0.461 nan 8.230 nan 0.000 0.452 185 V N 6.960 125.991 119.914 -1.472 0.000 2.348 185 V HA 0.477 4.597 4.120 0.000 0.000 0.270 185 V C 1.108 176.131 176.094 -1.785 0.000 1.037 185 V CA -0.087 61.020 62.300 -1.989 0.000 0.872 185 V CB 0.344 31.026 31.823 -1.901 0.000 1.002 185 V HN 1.100 nan 8.190 nan 0.000 0.464 186 A N 4.293 126.009 122.820 -1.841 0.000 2.798 186 A HA -0.117 4.203 4.320 0.000 0.000 0.282 186 A C 1.818 179.108 177.584 -0.489 0.000 1.464 186 A CA 1.394 52.958 52.037 -0.788 0.000 0.844 186 A CB -1.659 16.956 19.000 -0.643 0.000 1.006 186 A HN 2.538 nan 8.150 nan 0.000 0.577 187 G N -3.395 105.069 108.800 -0.560 0.000 2.187 187 G HA2 0.022 3.982 3.960 0.000 0.000 0.261 187 G HA3 0.022 3.982 3.960 0.000 0.000 0.261 187 G C 1.148 175.832 174.900 -0.360 0.000 1.000 187 G CA 1.563 46.419 45.100 -0.407 0.000 0.718 187 G HN 2.372 nan 8.290 nan 0.000 0.519 188 A N -0.919 121.622 122.820 -0.465 0.000 1.944 188 A HA 0.772 5.093 4.320 0.000 0.000 0.207 188 A C 0.635 178.190 177.584 -0.049 0.000 1.265 188 A CA 1.662 53.590 52.037 -0.181 0.000 0.712 188 A CB 0.337 19.278 19.000 -0.098 0.000 0.915 188 A HN 1.632 nan 8.150 nan 0.000 0.470 189 F N -5.181 114.561 119.950 -0.346 0.000 2.741 189 F HA 0.710 5.237 4.527 0.000 0.000 0.313 189 F C -1.785 173.796 175.800 -0.365 0.000 1.153 189 F CA -2.155 55.727 58.000 -0.197 0.000 0.931 189 F CB 0.301 39.252 39.000 -0.081 0.000 1.335 189 F HN 0.021 nan 8.300 nan 0.000 0.460 190 W N 1.498 122.828 121.300 0.050 0.000 2.512 190 W HA 0.807 5.467 4.660 0.000 0.000 0.335 190 W C -0.460 176.136 176.519 0.129 0.000 1.088 190 W CA -0.576 56.740 57.345 -0.048 0.000 1.236 190 W CB 1.915 31.371 29.460 -0.007 0.000 1.307 190 W HN 0.798 nan 8.180 nan 0.000 0.567 191 A N 2.057 125.013 122.820 0.227 0.000 2.435 191 A HA 0.527 4.847 4.320 0.000 0.000 0.304 191 A C -1.139 176.535 177.584 0.150 0.000 1.064 191 A CA -0.811 51.350 52.037 0.206 0.000 0.727 191 A CB 0.894 19.976 19.000 0.137 0.000 1.284 191 A HN 0.515 nan 8.150 nan 0.000 0.415 192 D N 1.335 121.808 120.400 0.121 0.000 2.458 192 D HA 0.141 4.782 4.640 0.000 0.000 0.243 192 D C 1.225 177.526 176.300 0.002 0.000 1.146 192 D CA 0.246 54.288 54.000 0.070 0.000 0.877 192 D CB 0.732 41.578 40.800 0.077 0.000 1.176 192 D HN 0.423 nan 8.370 nan 0.000 0.461 193 I N 1.528 122.031 120.570 -0.111 0.000 2.315 193 I HA -0.202 3.968 4.170 0.000 0.000 0.248 193 I C 0.280 176.102 176.117 -0.492 0.000 1.117 193 I CA 1.083 62.162 61.300 -0.368 0.000 1.404 193 I CB 0.033 37.640 38.000 -0.655 0.000 1.071 193 I HN 0.324 nan 8.210 nan 0.000 0.419 194 Y N -0.385 119.944 120.300 0.049 0.000 2.549 194 Y HA 0.506 5.056 4.550 0.000 0.000 0.339 194 Y C 0.055 175.994 175.900 0.066 0.000 1.053 194 Y CA -1.207 56.933 58.100 0.066 0.000 1.105 194 Y CB 0.776 39.272 38.460 0.061 0.000 1.258 194 Y HN -0.225 nan 8.280 nan 0.000 0.478 195 L N 2.369 123.737 121.223 0.242 0.000 2.467 195 L HA 0.072 4.412 4.340 0.000 0.000 0.270 195 L C -0.038 176.927 176.870 0.158 0.000 1.205 195 L CA -0.490 54.449 54.840 0.166 0.000 0.828 195 L CB 0.254 42.402 42.059 0.148 0.000 1.101 195 L HN 0.481 nan 8.230 nan 0.000 0.479 196 L N 2.098 123.403 121.223 0.138 0.000 2.559 196 L HA 0.215 4.555 4.340 0.000 0.000 0.274 196 L C 0.537 177.512 176.870 0.175 0.000 1.205 196 L CA 0.624 55.551 54.840 0.144 0.000 0.907 196 L CB 0.309 42.479 42.059 0.185 0.000 1.153 196 L HN 0.553 nan 8.230 nan 0.000 0.490 197 G N 3.697 112.585 108.800 0.147 0.000 2.488 197 G HA2 0.446 4.406 3.960 0.000 0.000 0.318 197 G HA3 0.446 4.406 3.960 0.000 0.000 0.318 197 G C 0.697 175.704 174.900 0.179 0.000 1.188 197 G CA -0.249 44.931 45.100 0.133 0.000 0.944 197 G HN 0.612 nan 8.290 nan 0.000 0.495 198 V N 0.755 120.747 119.914 0.131 0.000 2.307 198 V HA -0.117 4.003 4.120 0.000 0.000 0.245 198 V C 1.281 177.417 176.094 0.070 0.000 1.045 198 V CA 1.178 63.553 62.300 0.124 0.000 1.024 198 V CB -0.372 31.492 31.823 0.069 0.000 0.651 198 V HN 0.606 nan 8.190 nan 0.000 0.449 199 N N 0.782 119.488 118.700 0.011 0.000 3.052 199 N HA 0.065 4.805 4.740 0.000 0.000 0.302 199 N C 1.028 176.494 175.510 -0.074 0.000 1.332 199 N CA 0.110 53.113 53.050 -0.078 0.000 1.129 199 N CB 0.053 38.506 38.487 -0.056 0.000 1.436 199 N HN 0.799 nan 8.380 nan 0.000 0.536 200 H N -1.289 117.795 119.070 0.022 0.000 2.491 200 H HA 0.069 4.625 4.556 0.000 0.000 0.290 200 H C 1.726 177.130 175.328 0.127 0.000 1.050 200 H CA 0.610 56.675 56.048 0.028 0.000 1.309 200 H CB -0.086 29.657 29.762 -0.031 0.000 1.392 200 H HN 0.197 nan 8.280 nan 0.000 0.554 201 L N 0.666 121.688 121.223 -0.335 0.000 2.201 201 L HA -0.075 4.265 4.340 0.000 0.000 0.212 201 L C 2.079 178.944 176.870 -0.009 0.000 1.105 201 L CA 1.670 56.435 54.840 -0.125 0.000 0.775 201 L CB -0.281 41.621 42.059 -0.262 0.000 0.913 201 L HN 0.653 nan 8.230 nan 0.000 0.440 202 T N -6.818 107.716 114.554 -0.034 0.000 3.001 202 T HA 0.076 4.426 4.350 0.000 0.000 0.251 202 T C 1.021 175.725 174.700 0.007 0.000 1.040 202 T CA -0.040 62.053 62.100 -0.011 0.000 0.985 202 T CB 0.228 69.078 68.868 -0.030 0.000 1.011 202 T HN 0.052 nan 8.240 nan 0.000 0.509 203 D N 1.028 121.444 120.400 0.026 0.000 2.449 203 D HA 0.366 5.006 4.640 0.000 0.000 0.210 203 D C 1.260 177.588 176.300 0.046 0.000 1.094 203 D CA 0.823 54.837 54.000 0.022 0.000 0.846 203 D CB 0.741 41.548 40.800 0.012 0.000 1.003 203 D HN 0.660 nan 8.370 nan 0.000 0.504 204 G N 0.757 109.626 108.800 0.115 0.000 2.829 204 G HA2 -0.287 3.673 3.960 0.000 0.000 0.628 204 G HA3 -0.287 3.673 3.960 0.000 0.000 0.628 204 G C 1.101 175.995 174.900 -0.009 0.000 1.412 204 G CA 0.228 45.392 45.100 0.106 0.000 0.864 204 G HN 0.130 nan 8.290 nan 0.000 0.544 205 T N -2.723 111.721 114.554 -0.183 0.000 2.867 205 T HA 0.288 4.638 4.350 0.000 0.000 0.268 205 T C 1.440 176.143 174.700 0.005 0.000 1.057 205 T CA 2.025 64.020 62.100 -0.174 0.000 1.136 205 T CB 0.015 68.731 68.868 -0.254 0.000 0.874 205 T HN 1.876 nan 8.240 nan 0.000 0.466 206 S N 0.495 116.224 115.700 0.050 0.000 2.478 206 S HA 0.662 5.132 4.470 0.000 0.000 0.312 206 S C -1.024 173.690 174.600 0.191 0.000 1.094 206 S CA -0.807 57.491 58.200 0.163 0.000 1.081 206 S CB 1.056 64.347 63.200 0.151 0.000 1.007 206 S HN 0.499 nan 8.310 nan 0.000 0.475 207 K N 3.262 123.766 120.400 0.175 0.000 2.569 207 K HA 0.318 4.638 4.320 0.000 0.000 0.259 207 K C -1.998 174.319 176.600 -0.472 0.000 0.932 207 K CA -0.667 55.601 56.287 -0.031 0.000 0.833 207 K CB 0.901 33.385 32.500 -0.025 0.000 1.340 207 K HN 0.620 nan 8.250 nan 0.000 0.429 208 Y N 4.174 123.991 120.300 -0.804 0.000 2.359 208 Y HA 0.259 4.809 4.550 0.000 0.000 0.330 208 Y C 0.539 176.159 175.900 -0.467 0.000 1.143 208 Y CA 0.786 58.256 58.100 -1.050 0.000 1.318 208 Y CB 0.649 38.755 38.460 -0.590 0.000 1.234 208 Y HN 0.921 nan 8.280 nan 0.000 0.522 209 N N 2.310 120.400 118.700 -1.018 0.000 2.756 209 N HA -0.170 4.570 4.740 0.000 0.000 0.248 209 N C -1.692 173.568 175.510 -0.418 0.000 1.062 209 N CA 1.007 53.542 53.050 -0.858 0.000 0.696 209 N CB -1.236 36.535 38.487 -1.194 0.000 0.946 209 N HN 0.630 nan 8.380 nan 0.000 0.548 210 V N -4.005 115.732 119.914 -0.294 0.000 3.158 210 V HA 0.767 4.887 4.120 0.000 0.000 0.315 210 V C 0.820 176.853 176.094 -0.103 0.000 1.148 210 V CA -0.540 61.664 62.300 -0.159 0.000 1.042 210 V CB 1.647 33.407 31.823 -0.105 0.000 1.101 210 V HN 0.119 nan 8.190 nan 0.000 0.448 211 T N 2.806 117.330 114.554 -0.050 0.000 2.814 211 T HA 0.463 4.813 4.350 0.000 0.000 0.297 211 T C 0.224 174.946 174.700 0.037 0.000 0.956 211 T CA 0.117 62.210 62.100 -0.011 0.000 1.123 211 T CB -0.038 68.832 68.868 0.003 0.000 0.902 211 T HN 0.533 nan 8.240 nan 0.000 0.528 212 I N 3.051 123.656 120.570 0.058 0.000 2.505 212 I HA 0.217 4.387 4.170 0.000 0.000 0.287 212 I C 1.116 177.337 176.117 0.173 0.000 1.104 212 I CA -0.651 60.719 61.300 0.117 0.000 1.387 212 I CB 0.252 38.327 38.000 0.126 0.000 1.404 212 I HN 0.661 nan 8.210 nan 0.000 0.528 213 A N 6.525 129.481 122.820 0.226 0.000 2.524 213 A HA 0.267 4.587 4.320 0.000 0.000 0.250 213 A C -0.162 177.675 177.584 0.422 0.000 1.078 213 A CA -0.048 52.175 52.037 0.310 0.000 0.761 213 A CB -0.080 19.142 19.000 0.370 0.000 1.012 213 A HN 0.819 nan 8.150 nan 0.000 0.500 214 D N 0.912 121.544 120.400 0.388 0.000 2.652 214 D HA 0.474 5.114 4.640 0.000 0.000 0.285 214 D C 1.029 177.548 176.300 0.365 0.000 1.173 214 D CA 0.018 54.261 54.000 0.405 0.000 0.981 214 D CB 0.401 41.386 40.800 0.309 0.000 1.440 214 D HN 0.329 nan 8.370 nan 0.000 0.485 215 G N -0.102 108.882 108.800 0.306 0.000 2.469 215 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 215 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 215 G C 1.224 176.193 174.900 0.114 0.000 1.150 215 G CA 1.490 46.715 45.100 0.209 0.000 0.763 215 G HN 0.411 nan 8.290 nan 0.000 0.561 216 S N 0.951 116.711 115.700 0.101 0.000 2.374 216 S HA 0.193 4.663 4.470 0.000 0.000 0.207 216 S C 1.822 176.472 174.600 0.084 0.000 1.042 216 S CA 0.670 58.915 58.200 0.074 0.000 1.034 216 S CB -0.518 62.732 63.200 0.083 0.000 1.018 216 S HN 0.562 nan 8.310 nan 0.000 0.419 217 A N 3.057 125.937 122.820 0.101 0.000 2.981 217 A HA 0.435 4.755 4.320 0.000 0.000 0.280 217 A C 0.681 178.336 177.584 0.117 0.000 1.743 217 A CA -0.466 51.625 52.037 0.091 0.000 1.430 217 A CB -0.783 18.265 19.000 0.080 0.000 1.085 217 A HN 0.463 nan 8.150 nan 0.000 0.597 218 S N 2.050 117.812 115.700 0.103 0.000 2.634 218 S HA 0.583 5.053 4.470 0.000 0.000 0.261 218 S C -2.380 172.276 174.600 0.093 0.000 1.271 218 S CA -1.210 57.046 58.200 0.094 0.000 0.985 218 S CB 0.303 63.543 63.200 0.066 0.000 0.968 218 S HN 0.494 nan 8.310 nan 0.000 0.568 219 P HA 0.231 nan 4.420 nan 0.000 0.277 219 P C -0.784 176.665 177.300 0.249 0.000 1.240 219 P CA -0.606 62.601 63.100 0.178 0.000 0.798 219 P CB 0.440 32.184 31.700 0.073 0.000 0.979 220 K N 1.892 122.388 120.400 0.161 0.000 2.489 220 K HA 0.035 4.355 4.320 0.000 0.000 0.278 220 K C 0.720 177.325 176.600 0.008 0.000 1.000 220 K CA 0.234 56.510 56.287 -0.018 0.000 1.012 220 K CB 0.317 32.687 32.500 -0.216 0.000 0.903 220 K HN 0.429 nan 8.250 nan 0.000 0.485 221 K N 1.440 121.638 120.400 -0.337 0.000 2.448 221 K HA -0.045 4.275 4.320 0.000 0.000 0.278 221 K C 0.221 176.713 176.600 -0.180 0.000 1.009 221 K CA 0.246 56.113 56.287 -0.700 0.000 0.995 221 K CB 0.533 32.629 32.500 -0.674 0.000 0.917 221 K HN 0.526 nan 8.250 nan 0.000 0.481 222 S N 2.850 118.574 115.700 0.041 0.000 2.465 222 S HA -0.012 4.458 4.470 0.000 0.000 0.280 222 S C 1.178 175.896 174.600 0.197 0.000 1.232 222 S CA -0.244 58.075 58.200 0.198 0.000 1.066 222 S CB 0.603 64.082 63.200 0.464 0.000 0.929 222 S HN 0.641 nan 8.310 nan 0.000 0.494 223 T N 5.722 120.360 114.554 0.140 0.000 2.684 223 T HA -0.202 4.148 4.350 0.000 0.000 0.267 223 T C 1.479 176.243 174.700 0.108 0.000 1.032 223 T CA 1.974 64.151 62.100 0.129 0.000 1.155 223 T CB -0.230 68.736 68.868 0.164 0.000 0.857 223 T HN 0.727 nan 8.240 nan 0.000 0.457 224 K N -0.308 120.193 120.400 0.169 0.000 2.486 224 K HA 0.093 4.413 4.320 0.000 0.000 0.194 224 K C 0.312 176.663 176.600 -0.416 0.000 1.033 224 K CA 0.542 56.730 56.287 -0.165 0.000 1.004 224 K CB 0.135 32.444 32.500 -0.320 0.000 0.798 224 K HN 0.371 nan 8.250 nan 0.000 0.495 225 F N 0.143 120.151 119.950 0.097 0.000 2.881 225 F HA 0.268 4.795 4.527 0.000 0.000 0.343 225 F C 0.926 176.745 175.800 0.033 0.000 1.233 225 F CA -0.471 57.572 58.000 0.071 0.000 1.262 225 F CB 1.259 40.325 39.000 0.110 0.000 0.980 225 F HN 0.088 nan 8.300 nan 0.000 0.506 226 G N 0.111 108.970 108.800 0.099 0.000 2.141 226 G HA2 -0.194 3.766 3.960 0.000 0.000 0.242 226 G HA3 -0.194 3.766 3.960 0.000 0.000 0.242 226 G C 0.677 175.583 174.900 0.009 0.000 0.982 226 G CA -0.280 44.846 45.100 0.044 0.000 0.662 226 G HN 0.796 nan 8.290 nan 0.000 0.527 227 G N -0.005 108.800 108.800 0.008 0.000 2.527 227 G HA2 0.485 4.445 3.960 0.000 0.000 0.248 227 G HA3 0.485 4.445 3.960 0.000 0.000 0.248 227 G C 0.605 175.479 174.900 -0.044 0.000 1.231 227 G CA 0.564 45.630 45.100 -0.058 0.000 0.838 227 G HN 0.622 nan 8.290 nan 0.000 0.570 228 D N -1.679 118.683 120.400 -0.063 0.000 2.392 228 D HA 0.300 4.940 4.640 0.000 0.000 0.206 228 D C 1.551 177.821 176.300 -0.051 0.000 1.046 228 D CA 0.727 54.698 54.000 -0.049 0.000 0.865 228 D CB 0.496 41.267 40.800 -0.048 0.000 0.969 228 D HN 0.909 nan 8.370 nan 0.000 0.509 229 G N -0.586 108.172 108.800 -0.070 0.000 2.278 229 G HA2 -0.281 3.679 3.960 0.000 0.000 0.210 229 G HA3 -0.281 3.679 3.960 0.000 0.000 0.210 229 G C 1.319 176.169 174.900 -0.083 0.000 1.000 229 G CA 0.278 45.334 45.100 -0.074 0.000 0.635 229 G HN 0.260 nan 8.290 nan 0.000 0.495 230 S N 0.191 115.845 115.700 -0.076 0.000 2.545 230 S HA 0.593 5.063 4.470 0.000 0.000 0.232 230 S C 1.461 176.011 174.600 -0.083 0.000 1.070 230 S CA 0.995 59.152 58.200 -0.072 0.000 0.923 230 S CB 0.191 63.358 63.200 -0.054 0.000 0.806 230 S HN 1.585 nan 8.310 nan 0.000 0.506 231 A N 2.114 124.875 122.820 -0.097 0.000 2.548 231 A HA 0.569 4.889 4.320 0.000 0.000 0.247 231 A C 0.511 178.002 177.584 -0.155 0.000 1.067 231 A CA 0.152 52.118 52.037 -0.118 0.000 0.757 231 A CB -0.230 18.689 19.000 -0.135 0.000 0.996 231 A HN 0.496 nan 8.150 nan 0.000 0.504 232 A N 2.717 125.468 122.820 -0.115 0.000 2.257 232 A HA 0.627 4.947 4.320 0.000 0.000 0.289 232 A C -0.169 177.319 177.584 -0.159 0.000 1.095 232 A CA -0.415 51.563 52.037 -0.098 0.000 0.836 232 A CB 0.043 19.036 19.000 -0.012 0.000 1.111 232 A HN 0.739 nan 8.150 nan 0.000 0.497 233 Y N 0.070 120.343 120.300 -0.045 0.000 2.296 233 Y HA 0.152 4.702 4.550 0.000 0.000 0.343 233 Y C 2.224 178.102 175.900 -0.038 0.000 1.292 233 Y CA 0.961 59.029 58.100 -0.053 0.000 1.490 233 Y CB 0.664 39.064 38.460 -0.099 0.000 1.359 233 Y HN 0.821 nan 8.280 nan 0.000 0.599 234 S N -0.676 115.107 115.700 0.138 0.000 2.345 234 S HA -0.093 4.377 4.470 0.000 0.000 0.219 234 S C 0.275 174.916 174.600 0.068 0.000 1.031 234 S CA 1.352 59.594 58.200 0.070 0.000 0.984 234 S CB -0.372 62.856 63.200 0.047 0.000 0.874 234 S HN 0.788 nan 8.310 nan 0.000 0.451 235 D N -0.377 120.071 120.400 0.081 0.000 2.758 235 D HA 0.507 5.148 4.640 0.000 0.000 0.262 235 D C 0.167 176.510 176.300 0.071 0.000 1.113 235 D CA -0.423 53.619 54.000 0.070 0.000 1.114 235 D CB 0.570 41.406 40.800 0.058 0.000 1.363 235 D HN 0.246 nan 8.370 nan 0.000 0.617 236 G N -0.825 108.069 108.800 0.156 0.000 4.637 236 G HA2 0.535 4.495 3.960 0.000 0.000 0.308 236 G HA3 0.535 4.495 3.960 0.000 0.000 0.308 236 G C 0.178 175.373 174.900 0.491 0.000 1.377 236 G CA -0.101 45.176 45.100 0.295 0.000 1.176 236 G HN 0.646 nan 8.290 nan 0.000 0.601 237 A N -0.045 122.905 122.820 0.217 0.000 2.445 237 A HA 0.317 4.638 4.320 0.000 0.000 0.242 237 A C 1.038 178.540 177.584 -0.136 0.000 1.075 237 A CA -0.315 51.827 52.037 0.174 0.000 0.777 237 A CB 0.411 19.518 19.000 0.178 0.000 1.013 237 A HN 0.682 nan 8.150 nan 0.000 0.493 238 W N 1.786 122.455 121.300 -1.051 0.000 2.290 238 W HA -0.331 4.329 4.660 0.000 0.000 0.318 238 W C 1.287 177.359 176.519 -0.745 0.000 1.248 238 W CA 2.510 58.837 57.345 -1.697 0.000 1.263 238 W CB -0.502 27.785 29.460 -1.955 0.000 1.147 238 W HN 0.809 nan 8.180 nan 0.000 0.494 239 Y N 1.002 121.235 120.300 -0.112 0.000 2.181 239 Y HA -0.358 4.192 4.550 0.000 0.000 0.284 239 Y C 2.457 178.060 175.900 -0.494 0.000 1.179 239 Y CA 2.132 60.119 58.100 -0.188 0.000 1.179 239 Y CB -1.330 37.119 38.460 -0.019 0.000 0.973 239 Y HN 0.077 nan 8.280 nan 0.000 0.519 240 N N -0.806 117.644 118.700 -0.415 0.000 2.148 240 N HA -0.114 4.626 4.740 0.000 0.000 0.186 240 N C 1.761 176.779 175.510 -0.820 0.000 1.031 240 N CA 1.223 53.768 53.050 -0.842 0.000 0.848 240 N CB -0.924 36.894 38.487 -1.116 0.000 1.005 240 N HN 0.241 nan 8.380 nan 0.000 0.427 241 F N 1.896 121.497 119.950 -0.581 0.000 2.069 241 F HA -0.101 4.426 4.527 0.000 0.000 0.298 241 F C 2.509 177.989 175.800 -0.533 0.000 1.113 241 F CA 1.133 58.863 58.000 -0.451 0.000 1.214 241 F CB -0.930 37.900 39.000 -0.283 0.000 0.978 241 F HN 0.007 nan 8.300 nan 0.000 0.474 242 A N -0.394 122.034 122.820 -0.655 0.000 1.940 242 A HA -0.332 3.988 4.320 0.000 0.000 0.221 242 A C 2.197 179.519 177.584 -0.436 0.000 1.190 242 A CA 2.359 53.943 52.037 -0.756 0.000 0.647 242 A CB -1.012 17.114 19.000 -1.455 0.000 0.821 242 A HN 0.507 nan 8.150 nan 0.000 0.457 243 E N -0.679 119.250 120.200 -0.451 0.000 2.112 243 E HA -0.064 4.286 4.350 0.000 0.000 0.190 243 E C 1.933 178.421 176.600 -0.186 0.000 0.979 243 E CA 0.970 57.123 56.400 -0.412 0.000 0.814 243 E CB -0.043 29.337 29.700 -0.534 0.000 0.762 243 E HN 0.383 nan 8.360 nan 0.000 0.460 244 V N 1.294 121.091 119.914 -0.194 0.000 2.295 244 V HA -0.303 3.817 4.120 0.000 0.000 0.246 244 V C 2.453 178.577 176.094 0.050 0.000 1.049 244 V CA 1.399 63.636 62.300 -0.106 0.000 1.024 244 V CB -0.424 31.192 31.823 -0.345 0.000 0.648 244 V HN 0.366 nan 8.190 nan 0.000 0.447 245 M N -0.013 119.575 119.600 -0.020 0.000 2.082 245 M HA -0.181 4.299 4.480 0.000 0.000 0.258 245 M C 2.351 178.733 176.300 0.137 0.000 1.071 245 M CA 2.307 57.634 55.300 0.044 0.000 1.103 245 M CB -2.096 30.494 32.600 -0.016 0.000 1.307 245 M HN 0.391 nan 8.290 nan 0.000 0.409 246 T N -0.274 114.334 114.554 0.090 0.000 2.685 246 T HA -0.243 4.107 4.350 0.000 0.000 0.268 246 T C 1.781 176.629 174.700 0.248 0.000 1.034 246 T CA 1.848 64.036 62.100 0.147 0.000 1.149 246 T CB -0.677 68.262 68.868 0.119 0.000 0.860 246 T HN 0.413 nan 8.240 nan 0.000 0.449 247 H N 1.219 120.433 119.070 0.241 0.000 2.265 247 H HA -0.170 4.386 4.556 0.000 0.000 0.293 247 H C 1.733 177.088 175.328 0.045 0.000 1.089 247 H CA 2.229 58.395 56.048 0.197 0.000 1.244 247 H CB -0.419 29.481 29.762 0.231 0.000 1.355 247 H HN 0.501 nan 8.280 nan 0.000 0.485 248 H N -0.834 118.397 119.070 0.267 0.000 2.543 248 H HA 0.200 4.756 4.556 0.000 0.000 0.269 248 H C 1.262 176.620 175.328 0.050 0.000 1.005 248 H CA 0.644 56.786 56.048 0.157 0.000 1.146 248 H CB -0.103 29.756 29.762 0.163 0.000 1.353 248 H HN 0.648 nan 8.280 nan 0.000 0.595 249 G N 0.813 109.692 108.800 0.132 0.000 2.246 249 G HA2 -0.309 3.651 3.960 0.000 0.000 0.273 249 G HA3 -0.309 3.651 3.960 0.000 0.000 0.273 249 G C 0.044 174.990 174.900 0.076 0.000 1.055 249 G CA 0.419 45.562 45.100 0.071 0.000 0.851 249 G HN 0.444 nan 8.290 nan 0.000 0.500 250 K N -1.044 119.416 120.400 0.099 0.000 2.261 250 K HA 0.864 5.184 4.320 0.000 0.000 0.242 250 K C 0.536 177.173 176.600 0.062 0.000 1.083 250 K CA -0.962 55.371 56.287 0.077 0.000 0.880 250 K CB 1.644 34.189 32.500 0.075 0.000 1.353 250 K HN 0.476 nan 8.250 nan 0.000 0.486 251 R N -0.458 120.072 120.500 0.050 0.000 2.781 251 R HA 0.458 4.798 4.340 0.000 0.000 0.268 251 R C -1.307 175.013 176.300 0.033 0.000 1.047 251 R CA -0.932 55.187 56.100 0.031 0.000 0.925 251 R CB 0.372 30.697 30.300 0.042 0.000 1.246 251 R HN 0.367 nan 8.270 nan 0.000 0.456 252 L N 1.795 123.037 121.223 0.031 0.000 2.375 252 L HA 0.457 4.797 4.340 0.000 0.000 0.271 252 L C -1.941 174.988 176.870 0.099 0.000 1.107 252 L CA -2.270 52.611 54.840 0.067 0.000 0.806 252 L CB 1.171 43.269 42.059 0.066 0.000 1.146 252 L HN 0.463 nan 8.230 nan 0.000 0.447 253 P HA 0.046 nan 4.420 nan 0.000 0.271 253 P C -0.886 176.505 177.300 0.151 0.000 1.216 253 P CA -0.239 62.924 63.100 0.106 0.000 0.771 253 P CB 0.792 32.616 31.700 0.207 0.000 0.864 254 N N 1.749 120.477 118.700 0.046 0.000 2.379 254 N HA 0.041 4.781 4.740 0.000 0.000 0.260 254 N C 1.132 176.621 175.510 -0.034 0.000 1.254 254 N CA -0.420 52.691 53.050 0.101 0.000 0.958 254 N CB 0.307 38.837 38.487 0.073 0.000 1.208 254 N HN 0.446 nan 8.380 nan 0.000 0.532 255 Y N 0.722 120.938 120.300 -0.141 0.000 2.097 255 Y HA -0.342 4.208 4.550 0.000 0.000 0.282 255 Y C 2.292 178.082 175.900 -0.183 0.000 1.152 255 Y CA 1.651 59.540 58.100 -0.351 0.000 1.136 255 Y CB 0.016 38.517 38.460 0.069 0.000 0.975 255 Y HN 0.647 nan 8.280 nan 0.000 0.498 256 N N 0.682 119.396 118.700 0.024 0.000 2.061 256 N HA -0.274 4.466 4.740 0.000 0.000 0.193 256 N C 1.352 176.832 175.510 -0.050 0.000 1.030 256 N CA 2.157 55.177 53.050 -0.050 0.000 0.856 256 N CB -1.066 37.397 38.487 -0.040 0.000 1.023 256 N HN 0.478 nan 8.380 nan 0.000 0.424 257 E N -0.336 119.783 120.200 -0.135 0.000 2.058 257 E HA -0.156 4.194 4.350 0.000 0.000 0.194 257 E C 1.798 178.407 176.600 0.016 0.000 0.997 257 E CA 1.310 57.554 56.400 -0.260 0.000 0.801 257 E CB -0.343 28.997 29.700 -0.599 0.000 0.746 257 E HN 0.377 nan 8.360 nan 0.000 0.450 258 F N 1.984 121.844 119.950 -0.150 0.000 2.102 258 F HA -0.260 4.267 4.527 0.000 0.000 0.298 258 F C 2.543 178.346 175.800 0.004 0.000 1.105 258 F CA 2.110 60.043 58.000 -0.111 0.000 1.239 258 F CB -0.189 38.572 39.000 -0.398 0.000 0.991 258 F HN 0.003 nan 8.300 nan 0.000 0.474 259 Q N 0.254 120.121 119.800 0.111 0.000 2.170 259 Q HA -0.128 4.213 4.340 0.000 0.000 0.203 259 Q C 2.152 178.197 176.000 0.076 0.000 0.976 259 Q CA 1.507 57.367 55.803 0.093 0.000 0.858 259 Q CB -0.804 27.952 28.738 0.030 0.000 0.907 259 Q HN 0.385 nan 8.270 nan 0.000 0.433 260 A N 2.026 124.884 122.820 0.064 0.000 1.855 260 A HA -0.110 4.210 4.320 0.000 0.000 0.215 260 A C 2.223 179.865 177.584 0.096 0.000 1.191 260 A CA 1.475 53.556 52.037 0.073 0.000 0.613 260 A CB -0.783 18.248 19.000 0.052 0.000 0.829 260 A HN 0.548 nan 8.150 nan 0.000 0.442 261 L N -2.229 119.011 121.223 0.028 0.000 2.201 261 L HA 0.183 4.523 4.340 0.000 0.000 0.212 261 L C 2.112 178.983 176.870 0.002 0.000 1.105 261 L CA 2.199 57.025 54.840 -0.024 0.000 0.775 261 L CB -0.603 41.461 42.059 0.007 0.000 0.913 261 L HN 0.188 nan 8.230 nan 0.000 0.440 262 A N -1.087 121.632 122.820 -0.167 0.000 2.267 262 A HA 0.207 4.527 4.320 0.000 0.000 0.213 262 A C 0.862 178.448 177.584 0.004 0.000 1.192 262 A CA -0.481 51.434 52.037 -0.203 0.000 0.851 262 A CB -0.733 17.914 19.000 -0.589 0.000 0.881 262 A HN 0.380 nan 8.150 nan 0.000 0.494 263 F N 0.975 120.921 119.950 -0.006 0.000 2.629 263 F HA 0.321 4.848 4.527 0.000 0.000 0.377 263 F C 1.437 177.186 175.800 -0.086 0.000 1.101 263 F CA 1.653 59.650 58.000 -0.005 0.000 1.301 263 F CB 0.435 39.473 39.000 0.063 0.000 1.062 263 F HN 0.376 nan 8.300 nan 0.000 0.583 264 G N 2.731 111.034 108.800 -0.828 0.000 2.232 264 G HA2 -0.258 3.702 3.960 0.000 0.000 0.226 264 G HA3 -0.258 3.702 3.960 0.000 0.000 0.226 264 G C 0.518 175.222 174.900 -0.327 0.000 0.996 264 G CA 0.019 44.779 45.100 -0.566 0.000 0.626 264 G HN 0.931 nan 8.290 nan 0.000 0.509 265 T N 1.717 116.138 114.554 -0.221 0.000 2.903 265 T HA 0.436 4.786 4.350 0.000 0.000 0.314 265 T C 0.921 175.524 174.700 -0.161 0.000 1.078 265 T CA 1.105 63.137 62.100 -0.114 0.000 1.114 265 T CB 0.288 69.170 68.868 0.022 0.000 0.987 265 T HN 0.337 nan 8.240 nan 0.000 0.548 266 T N 6.041 120.493 114.554 -0.170 0.000 2.771 266 T HA 0.082 4.432 4.350 0.000 0.000 0.277 266 T C 0.367 175.023 174.700 -0.074 0.000 0.919 266 T CA -0.353 61.638 62.100 -0.181 0.000 1.163 266 T CB -0.109 68.583 68.868 -0.294 0.000 0.876 266 T HN 0.497 nan 8.240 nan 0.000 0.545 267 E N 2.069 122.226 120.200 -0.071 0.000 2.408 267 E HA 0.300 4.650 4.350 0.000 0.000 0.259 267 E C 0.920 177.524 176.600 0.007 0.000 1.110 267 E CA -0.105 56.285 56.400 -0.017 0.000 0.929 267 E CB 0.295 29.976 29.700 -0.032 0.000 0.971 267 E HN 0.818 nan 8.360 nan 0.000 0.438 268 A N 1.761 124.600 122.820 0.032 0.000 2.560 268 A HA -0.179 4.141 4.320 0.000 0.000 0.299 268 A C -0.188 177.419 177.584 0.039 0.000 1.484 268 A CA 1.399 53.454 52.037 0.031 0.000 0.749 268 A CB -1.899 17.113 19.000 0.020 0.000 1.072 268 A HN 0.427 nan 8.150 nan 0.000 0.426 269 T N -0.076 114.527 114.554 0.081 0.000 3.097 269 T HA 0.611 4.961 4.350 0.000 0.000 0.332 269 T C -0.327 174.522 174.700 0.248 0.000 1.269 269 T CA 0.132 62.312 62.100 0.132 0.000 1.076 269 T CB 1.898 70.824 68.868 0.096 0.000 1.209 269 T HN 0.665 nan 8.240 nan 0.000 0.474 270 S N 0.581 116.400 115.700 0.199 0.000 2.638 270 S HA 0.529 4.999 4.470 0.000 0.000 0.302 270 S C 1.437 176.176 174.600 0.232 0.000 1.096 270 S CA -0.645 57.631 58.200 0.126 0.000 0.953 270 S CB 1.919 65.116 63.200 -0.006 0.000 1.107 270 S HN 0.765 nan 8.310 nan 0.000 0.503 271 S N 1.106 116.826 115.700 0.033 0.000 2.400 271 S HA 0.099 4.569 4.470 0.000 0.000 0.232 271 S C 1.119 175.830 174.600 0.184 0.000 1.025 271 S CA 1.698 59.977 58.200 0.131 0.000 0.993 271 S CB -1.095 62.105 63.200 0.001 0.000 0.808 271 S HN 1.506 nan 8.310 nan 0.000 0.478 272 G N -0.381 108.521 108.800 0.171 0.000 2.698 272 G HA2 0.268 4.228 3.960 0.000 0.000 0.233 272 G HA3 0.268 4.228 3.960 0.000 0.000 0.233 272 G C 0.738 175.727 174.900 0.147 0.000 1.352 272 G CA -0.273 44.919 45.100 0.152 0.000 0.879 272 G HN 1.800 nan 8.290 nan 0.000 0.567 273 G N -2.743 106.112 108.800 0.091 0.000 2.601 273 G HA2 0.211 4.171 3.960 0.000 0.000 0.261 273 G HA3 0.211 4.171 3.960 0.000 0.000 0.261 273 G C 1.334 176.229 174.900 -0.008 0.000 1.289 273 G CA 2.265 47.374 45.100 0.016 0.000 0.920 273 G HN 2.718 nan 8.290 nan 0.000 0.571 274 T N -3.318 111.123 114.554 -0.188 0.000 2.990 274 T HA 0.471 4.821 4.350 0.000 0.000 0.249 274 T C 0.481 174.718 174.700 -0.771 0.000 1.039 274 T CA 1.564 63.538 62.100 -0.210 0.000 1.036 274 T CB 0.582 69.395 68.868 -0.092 0.000 0.994 274 T HN 0.984 nan 8.240 nan 0.000 0.489 275 D N -0.647 119.060 120.400 -1.155 0.000 2.648 275 D HA 0.483 5.123 4.640 0.000 0.000 0.244 275 D C -1.906 173.787 176.300 -1.011 0.000 1.244 275 D CA -0.547 52.507 54.000 -1.577 0.000 0.772 275 D CB 2.197 42.569 40.800 -0.714 0.000 1.379 275 D HN -0.016 nan 8.370 nan 0.000 0.428 276 V N 3.694 123.128 119.914 -0.800 0.000 2.327 276 V HA 0.364 4.484 4.120 0.000 0.000 0.272 276 V C -1.670 174.367 176.094 -0.094 0.000 1.019 276 V CA -0.939 61.231 62.300 -0.217 0.000 0.814 276 V CB 1.373 33.226 31.823 0.051 0.000 1.040 276 V HN 0.511 nan 8.190 nan 0.000 0.440 277 P HA 0.118 nan 4.420 nan 0.000 0.228 277 P C 0.405 177.686 177.300 -0.032 0.000 1.166 277 P CA 0.518 63.587 63.100 -0.051 0.000 0.812 277 P CB 0.623 32.278 31.700 -0.074 0.000 0.857 278 T N 0.176 114.696 114.554 -0.057 0.000 2.841 278 T HA 0.386 4.736 4.350 0.000 0.000 0.283 278 T C -0.236 174.403 174.700 -0.101 0.000 1.000 278 T CA -0.497 61.544 62.100 -0.097 0.000 0.977 278 T CB 1.478 70.257 68.868 -0.148 0.000 0.979 278 T HN 0.016 nan 8.240 nan 0.000 0.446 279 T N -0.136 114.343 114.554 -0.124 0.000 2.870 279 T HA 0.467 4.817 4.350 0.000 0.000 0.300 279 T C 1.518 176.085 174.700 -0.221 0.000 0.989 279 T CA 0.264 62.313 62.100 -0.085 0.000 1.139 279 T CB 0.402 69.220 68.868 -0.084 0.000 0.920 279 T HN 1.360 nan 8.240 nan 0.000 0.537 280 G N 1.926 110.662 108.800 -0.106 0.000 2.179 280 G HA2 -0.224 3.736 3.960 0.000 0.000 0.260 280 G HA3 -0.224 3.736 3.960 0.000 0.000 0.260 280 G C 0.063 174.446 174.900 -0.861 0.000 0.977 280 G CA 0.031 44.928 45.100 -0.338 0.000 0.641 280 G HN 1.039 nan 8.290 nan 0.000 0.533 281 V N 0.567 120.187 119.914 -0.491 0.000 3.177 281 V HA 0.553 4.673 4.120 0.000 0.000 0.319 281 V C 0.584 176.655 176.094 -0.040 0.000 1.125 281 V CA -1.344 60.744 62.300 -0.353 0.000 1.029 281 V CB 1.577 33.278 31.823 -0.204 0.000 1.119 281 V HN 0.256 nan 8.190 nan 0.000 0.452 282 N N 1.288 120.091 118.700 0.172 0.000 2.479 282 N HA 0.208 4.948 4.740 0.000 0.000 0.257 282 N C 0.283 175.857 175.510 0.107 0.000 1.232 282 N CA 0.384 53.585 53.050 0.253 0.000 0.920 282 N CB 0.945 39.578 38.487 0.242 0.000 1.105 282 N HN 0.946 nan 8.380 nan 0.000 0.444 283 G N -0.211 108.648 108.800 0.098 0.000 2.606 283 G HA2 0.127 4.087 3.960 0.000 0.000 0.252 283 G HA3 0.127 4.087 3.960 0.000 0.000 0.252 283 G C -0.335 174.535 174.900 -0.051 0.000 1.206 283 G CA -0.328 44.764 45.100 -0.013 0.000 0.861 283 G HN 0.406 nan 8.290 nan 0.000 0.561 284 T N 0.538 115.008 114.554 -0.140 0.000 2.769 284 T HA 0.407 4.757 4.350 0.000 0.000 0.293 284 T C 1.384 176.020 174.700 -0.107 0.000 0.931 284 T CA 1.078 63.103 62.100 -0.124 0.000 1.139 284 T CB 0.589 69.358 68.868 -0.165 0.000 0.881 284 T HN 1.657 nan 8.240 nan 0.000 0.532 285 G N 2.866 111.637 108.800 -0.047 0.000 2.225 285 G HA2 -0.110 3.850 3.960 0.000 0.000 0.267 285 G HA3 -0.110 3.850 3.960 0.000 0.000 0.267 285 G C 0.352 175.251 174.900 -0.002 0.000 1.024 285 G CA -0.105 44.983 45.100 -0.021 0.000 0.784 285 G HN 1.175 nan 8.290 nan 0.000 0.507 286 A N -0.701 122.127 122.820 0.012 0.000 2.448 286 A HA 0.678 4.998 4.320 0.000 0.000 0.239 286 A C 1.681 179.309 177.584 0.073 0.000 1.080 286 A CA 1.408 53.478 52.037 0.055 0.000 0.779 286 A CB 0.327 19.383 19.000 0.092 0.000 1.026 286 A HN 1.585 nan 8.150 nan 0.000 0.499 287 T N -1.824 112.787 114.554 0.096 0.000 3.040 287 T HA 0.215 4.565 4.350 0.000 0.000 0.252 287 T C 0.574 175.324 174.700 0.082 0.000 1.064 287 T CA 0.808 62.955 62.100 0.079 0.000 1.110 287 T CB -0.354 68.558 68.868 0.073 0.000 0.921 287 T HN 0.999 nan 8.240 nan 0.000 0.480 288 S N 0.913 116.693 115.700 0.133 0.000 2.526 288 S HA 0.837 5.307 4.470 0.000 0.000 0.293 288 S C -0.202 174.494 174.600 0.159 0.000 1.092 288 S CA -0.953 57.306 58.200 0.098 0.000 0.980 288 S CB 1.676 64.902 63.200 0.043 0.000 1.048 288 S HN 0.639 nan 8.310 nan 0.000 0.483 289 A N 3.086 125.932 122.820 0.044 0.000 2.386 289 A HA 0.383 4.703 4.320 0.000 0.000 0.248 289 A C 1.266 178.905 177.584 0.091 0.000 1.082 289 A CA -0.584 51.486 52.037 0.055 0.000 0.789 289 A CB -0.179 18.770 19.000 -0.085 0.000 1.025 289 A HN 1.202 nan 8.150 nan 0.000 0.490 290 W N 3.043 124.465 121.300 0.203 0.000 2.325 290 W HA -0.265 4.395 4.660 0.000 0.000 0.299 290 W C 1.187 177.866 176.519 0.266 0.000 1.215 290 W CA 1.487 59.016 57.345 0.307 0.000 1.244 290 W CB -1.009 28.587 29.460 0.226 0.000 1.140 290 W HN 0.865 nan 8.180 nan 0.000 0.523 291 N N 1.787 119.969 118.700 -0.863 0.000 2.364 291 N HA -0.209 4.532 4.740 0.000 0.000 0.183 291 N C 1.567 176.840 175.510 -0.396 0.000 1.022 291 N CA 1.405 53.939 53.050 -0.860 0.000 0.883 291 N CB -1.089 36.649 38.487 -1.248 0.000 0.965 291 N HN 0.155 nan 8.380 nan 0.000 0.438 292 I N 0.526 120.830 120.570 -0.443 0.000 2.479 292 I HA -0.213 3.957 4.170 0.000 0.000 0.258 292 I C 0.724 176.462 176.117 -0.632 0.000 1.165 292 I CA 1.201 62.140 61.300 -0.602 0.000 1.422 292 I CB -0.748 36.760 38.000 -0.820 0.000 1.087 292 I HN -0.006 nan 8.210 nan 0.000 0.441 293 F N -0.052 119.889 119.950 -0.016 0.000 2.639 293 F HA 0.152 4.679 4.527 0.000 0.000 0.302 293 F C 1.190 177.021 175.800 0.051 0.000 1.097 293 F CA -0.271 57.748 58.000 0.031 0.000 1.294 293 F CB -0.550 38.505 39.000 0.092 0.000 1.027 293 F HN -0.231 nan 8.300 nan 0.000 0.550 294 T N 1.113 115.747 114.554 0.133 0.000 2.884 294 T HA 0.270 4.620 4.350 0.000 0.000 0.298 294 T C 0.648 175.361 174.700 0.021 0.000 0.998 294 T CA -0.350 61.819 62.100 0.115 0.000 1.124 294 T CB 0.895 69.816 68.868 0.089 0.000 0.931 294 T HN 0.276 nan 8.240 nan 0.000 0.531 295 S N 2.614 118.332 115.700 0.031 0.000 2.661 295 S HA 0.286 4.756 4.470 0.000 0.000 0.265 295 S C 1.439 175.984 174.600 -0.091 0.000 1.225 295 S CA -0.860 57.327 58.200 -0.022 0.000 0.986 295 S CB 0.757 63.987 63.200 0.051 0.000 1.008 295 S HN 0.735 nan 8.310 nan 0.000 0.565 296 K N -0.437 119.834 120.400 -0.214 0.000 2.211 296 K HA -0.083 4.238 4.320 0.000 0.000 0.204 296 K C 0.599 176.852 176.600 -0.577 0.000 1.047 296 K CA 1.338 57.343 56.287 -0.470 0.000 0.935 296 K CB -0.082 31.939 32.500 -0.799 0.000 0.728 296 K HN 0.818 nan 8.250 nan 0.000 0.452 297 W N 0.236 121.476 121.300 -0.100 0.000 3.278 297 W HA 0.226 4.886 4.660 0.000 0.000 0.308 297 W C 0.796 177.312 176.519 -0.005 0.000 1.253 297 W CA 0.714 57.949 57.345 -0.182 0.000 1.759 297 W CB 0.312 29.552 29.460 -0.366 0.000 1.093 297 W HN 0.427 nan 8.180 nan 0.000 0.648 298 G N 0.864 109.758 108.800 0.157 0.000 2.132 298 G HA2 -0.268 3.692 3.960 0.000 0.000 0.234 298 G HA3 -0.268 3.692 3.960 0.000 0.000 0.234 298 G C -0.148 174.802 174.900 0.083 0.000 0.989 298 G CA -0.082 45.106 45.100 0.146 0.000 0.676 298 G HN -0.035 nan 8.290 nan 0.000 0.522 299 V N 1.359 121.320 119.914 0.078 0.000 2.439 299 V HA 0.354 4.474 4.120 0.000 0.000 0.271 299 V C 1.113 177.246 176.094 0.064 0.000 1.040 299 V CA -0.357 61.959 62.300 0.027 0.000 1.002 299 V CB 1.341 33.187 31.823 0.038 0.000 1.000 299 V HN 0.289 nan 8.190 nan 0.000 0.477 300 V N 5.691 125.618 119.914 0.021 0.000 2.583 300 V HA 0.209 4.329 4.120 0.000 0.000 0.287 300 V C 0.564 176.794 176.094 0.227 0.000 1.051 300 V CA -0.385 62.029 62.300 0.190 0.000 1.010 300 V CB 0.740 32.678 31.823 0.191 0.000 0.988 300 V HN 1.061 nan 8.190 nan 0.000 0.478 301 Q N 1.964 121.963 119.800 0.332 0.000 2.452 301 Q HA -0.281 4.059 4.340 0.000 0.000 0.318 301 Q C 1.317 177.416 176.000 0.165 0.000 1.386 301 Q CA 0.611 56.568 55.803 0.257 0.000 0.872 301 Q CB -1.340 27.515 28.738 0.194 0.000 1.151 301 Q HN 1.045 nan 8.270 nan 0.000 0.417 302 A N -0.192 122.735 122.820 0.178 0.000 1.972 302 A HA 0.034 4.354 4.320 0.000 0.000 0.219 302 A C 1.082 178.744 177.584 0.130 0.000 1.169 302 A CA 1.650 53.748 52.037 0.102 0.000 0.635 302 A CB 0.202 19.229 19.000 0.045 0.000 0.810 302 A HN 0.833 nan 8.150 nan 0.000 0.446 303 S N -5.177 110.600 115.700 0.129 0.000 2.671 303 S HA 0.532 5.002 4.470 0.000 0.000 0.277 303 S C 0.592 175.102 174.600 -0.149 0.000 1.165 303 S CA 0.400 58.645 58.200 0.077 0.000 0.822 303 S CB 0.896 64.187 63.200 0.152 0.000 1.150 303 S HN 1.961 nan 8.310 nan 0.000 0.479 304 G N -0.540 108.104 108.800 -0.261 0.000 2.203 304 G HA2 -0.250 3.710 3.960 0.000 0.000 0.263 304 G HA3 -0.250 3.710 3.960 0.000 0.000 0.263 304 G C 0.645 175.241 174.900 -0.506 0.000 1.012 304 G CA 0.505 45.370 45.100 -0.392 0.000 0.749 304 G HN 1.112 nan 8.290 nan 0.000 0.512 305 C N -2.054 117.034 119.300 -0.355 0.000 2.726 305 C HA 0.703 5.163 4.460 0.000 0.000 0.380 305 C C 0.501 175.511 174.990 0.032 0.000 1.691 305 C CA 0.307 59.237 59.018 -0.146 0.000 2.388 305 C CB -0.146 27.514 27.740 -0.133 0.000 2.227 305 C HN 0.392 nan 8.230 nan 0.000 0.647 306 L N -0.440 120.768 121.223 -0.025 0.000 2.422 306 L HA 0.464 4.804 4.340 0.000 0.000 0.264 306 L C -1.331 175.481 176.870 -0.096 0.000 0.984 306 L CA -0.025 54.828 54.840 0.022 0.000 0.819 306 L CB 0.942 43.094 42.059 0.155 0.000 1.330 306 L HN 0.416 nan 8.230 nan 0.000 0.410 307 W N 1.451 122.694 121.300 -0.095 0.000 2.231 307 W HA 0.308 4.968 4.660 0.000 0.000 0.341 307 W C 0.814 177.100 176.519 -0.389 0.000 1.298 307 W CA 0.402 57.567 57.345 -0.301 0.000 1.266 307 W CB 0.507 29.683 29.460 -0.474 0.000 1.172 307 W HN 0.331 nan 8.180 nan 0.000 0.568 308 T N 3.455 117.906 114.554 -0.171 0.000 2.797 308 T HA 0.324 4.674 4.350 0.000 0.000 0.279 308 T C -0.749 173.748 174.700 -0.338 0.000 0.991 308 T CA -0.766 61.206 62.100 -0.214 0.000 0.979 308 T CB 0.290 69.168 68.868 0.017 0.000 0.943 308 T HN 0.322 nan 8.240 nan 0.000 0.444 309 W N 3.280 124.375 121.300 -0.342 0.000 2.257 309 W HA 0.442 5.102 4.660 0.000 0.000 0.337 309 W C 1.207 177.617 176.519 -0.182 0.000 1.321 309 W CA -0.254 56.907 57.345 -0.307 0.000 1.267 309 W CB 0.435 29.762 29.460 -0.222 0.000 1.187 309 W HN 0.917 nan 8.180 nan 0.000 0.565 310 G N 1.436 110.254 108.800 0.030 0.000 2.613 310 G HA2 0.157 4.117 3.960 0.000 0.000 0.303 310 G HA3 0.157 4.117 3.960 0.000 0.000 0.303 310 G C -0.600 174.414 174.900 0.189 0.000 1.312 310 G CA -0.843 44.337 45.100 0.135 0.000 1.036 310 G HN 0.508 nan 8.290 nan 0.000 0.513 311 N N -0.863 117.943 118.700 0.177 0.000 2.458 311 N HA 0.261 5.001 4.740 0.000 0.000 0.274 311 N C -0.769 174.763 175.510 0.038 0.000 1.242 311 N CA -0.144 53.006 53.050 0.167 0.000 0.904 311 N CB 0.514 39.105 38.487 0.173 0.000 1.206 311 N HN 0.363 nan 8.380 nan 0.000 0.510 312 E N -0.237 119.864 120.200 -0.166 0.000 2.292 312 E HA 0.373 4.723 4.350 0.000 0.000 0.272 312 E C -1.669 174.713 176.600 -0.363 0.000 0.881 312 E CA -0.535 55.817 56.400 -0.080 0.000 0.754 312 E CB 0.665 30.479 29.700 0.190 0.000 1.201 312 E HN -0.035 nan 8.360 nan 0.000 0.425 313 F N 2.346 122.309 119.950 0.021 0.000 2.469 313 F HA 0.893 5.420 4.527 0.000 0.000 0.332 313 F C 0.873 176.695 175.800 0.035 0.000 1.103 313 F CA 0.288 58.260 58.000 -0.046 0.000 0.979 313 F CB 2.480 41.384 39.000 -0.160 0.000 1.137 313 F HN 0.573 nan 8.300 nan 0.000 0.463 314 G N 0.338 109.277 108.800 0.232 0.000 2.321 314 G HA2 0.533 4.493 3.960 0.000 0.000 0.298 314 G HA3 0.533 4.493 3.960 0.000 0.000 0.298 314 G C -0.524 174.408 174.900 0.053 0.000 1.385 314 G CA 0.268 45.399 45.100 0.051 0.000 0.856 314 G HN 1.402 nan 8.290 nan 0.000 0.584 315 G N -1.848 106.880 108.800 -0.120 0.000 2.481 315 G HA2 0.165 4.125 3.960 0.000 0.000 0.230 315 G HA3 0.165 4.125 3.960 0.000 0.000 0.230 315 G C 0.136 175.021 174.900 -0.026 0.000 1.210 315 G CA 0.412 45.476 45.100 -0.060 0.000 0.936 315 G HN 1.892 nan 8.290 nan 0.000 0.583 316 V N 2.835 122.750 119.914 0.002 0.000 2.529 316 V HA 0.257 4.377 4.120 0.000 0.000 0.292 316 V C 0.576 176.611 176.094 -0.098 0.000 1.028 316 V CA -0.140 62.140 62.300 -0.033 0.000 1.074 316 V CB 0.715 32.538 31.823 -0.000 0.000 0.958 316 V HN 0.603 nan 8.190 nan 0.000 0.481 317 N N 3.285 121.932 118.700 -0.088 0.000 2.515 317 N HA 0.428 5.168 4.740 0.000 0.000 0.279 317 N C 0.459 175.895 175.510 -0.123 0.000 1.164 317 N CA 0.125 53.109 53.050 -0.111 0.000 0.982 317 N CB 1.404 39.828 38.487 -0.104 0.000 1.170 317 N HN 0.761 nan 8.380 nan 0.000 0.474 318 G N -0.684 108.039 108.800 -0.129 0.000 2.563 318 G HA2 0.470 4.430 3.960 0.000 0.000 0.283 318 G HA3 0.470 4.430 3.960 0.000 0.000 0.283 318 G C -0.291 174.524 174.900 -0.141 0.000 1.309 318 G CA -0.401 44.641 45.100 -0.098 0.000 1.022 318 G HN 0.674 nan 8.290 nan 0.000 0.501 319 A N -0.515 122.230 122.820 -0.126 0.000 2.587 319 A HA 0.305 4.625 4.320 0.000 0.000 0.233 319 A C 1.227 178.603 177.584 -0.347 0.000 1.049 319 A CA 0.532 52.465 52.037 -0.173 0.000 0.754 319 A CB 0.020 18.947 19.000 -0.121 0.000 0.977 319 A HN 0.671 nan 8.150 nan 0.000 0.509 320 S N 1.548 117.025 115.700 -0.372 0.000 3.227 320 S HA 0.250 4.720 4.470 0.000 0.000 0.249 320 S C -0.108 174.043 174.600 -0.748 0.000 1.322 320 S CA 0.466 58.265 58.200 -0.669 0.000 1.253 320 S CB -1.052 61.955 63.200 -0.321 0.000 1.076 320 S HN 0.765 nan 8.310 nan 0.000 0.471 321 E N -0.674 119.129 120.200 -0.661 0.000 2.381 321 E HA 0.244 4.594 4.350 0.000 0.000 0.286 321 E C -1.434 175.121 176.600 -0.076 0.000 0.960 321 E CA -1.001 55.296 56.400 -0.172 0.000 0.793 321 E CB 0.224 29.918 29.700 -0.010 0.000 1.225 321 E HN 0.070 nan 8.360 nan 0.000 0.420 322 Y N 1.633 122.055 120.300 0.203 0.000 2.895 322 Y HA 0.089 4.639 4.550 0.000 0.000 0.334 322 Y C 0.313 176.244 175.900 0.052 0.000 1.261 322 Y CA 1.078 59.261 58.100 0.140 0.000 1.560 322 Y CB 0.642 39.181 38.460 0.130 0.000 1.253 322 Y HN 0.461 nan 8.280 nan 0.000 0.582 323 T N 2.277 116.934 114.554 0.170 0.000 2.921 323 T HA 0.562 4.912 4.350 0.000 0.000 0.297 323 T C -0.258 174.499 174.700 0.095 0.000 1.013 323 T CA -0.771 61.387 62.100 0.097 0.000 0.990 323 T CB 1.503 70.396 68.868 0.041 0.000 1.023 323 T HN 0.657 nan 8.240 nan 0.000 0.447 324 A N 3.184 126.045 122.820 0.067 0.000 3.168 324 A HA 0.317 4.637 4.320 0.000 0.000 0.260 324 A C 0.896 178.495 177.584 0.024 0.000 1.598 324 A CA -0.692 51.370 52.037 0.041 0.000 1.285 324 A CB -0.898 18.117 19.000 0.026 0.000 1.149 324 A HN 0.741 nan 8.150 nan 0.000 0.630 325 N N -0.475 118.247 118.700 0.037 0.000 2.321 325 N HA -0.007 4.733 4.740 0.000 0.000 0.242 325 N C 0.423 175.955 175.510 0.038 0.000 1.141 325 N CA 0.447 53.526 53.050 0.048 0.000 0.864 325 N CB -0.263 38.275 38.487 0.085 0.000 1.100 325 N HN 0.223 nan 8.380 nan 0.000 0.510 326 T N -4.161 110.354 114.554 -0.065 0.000 3.251 326 T HA 0.407 4.757 4.350 0.000 0.000 0.259 326 T C 1.181 175.727 174.700 -0.257 0.000 0.998 326 T CA -0.124 61.799 62.100 -0.295 0.000 0.905 326 T CB -0.642 67.992 68.868 -0.391 0.000 1.067 326 T HN 0.340 nan 8.240 nan 0.000 0.569 327 G N 0.736 109.476 108.800 -0.099 0.000 2.179 327 G HA2 0.105 4.065 3.960 0.000 0.000 0.257 327 G HA3 0.105 4.065 3.960 0.000 0.000 0.257 327 G C 0.902 175.770 174.900 -0.054 0.000 1.010 327 G CA 0.062 45.129 45.100 -0.056 0.000 0.736 327 G HN 1.938 nan 8.290 nan 0.000 0.513 328 G N -1.296 107.469 108.800 -0.058 0.000 2.248 328 G HA2 -0.153 3.807 3.960 0.000 0.000 0.252 328 G HA3 -0.153 3.807 3.960 0.000 0.000 0.252 328 G C 0.316 175.186 174.900 -0.050 0.000 1.085 328 G CA 0.738 45.813 45.100 -0.041 0.000 0.845 328 G HN 1.165 nan 8.290 nan 0.000 0.494 329 R N -0.382 120.070 120.500 -0.081 0.000 2.668 329 R HA 0.507 4.847 4.340 0.000 0.000 0.435 329 R C 0.956 177.218 176.300 -0.062 0.000 1.059 329 R CA 0.311 56.367 56.100 -0.074 0.000 1.073 329 R CB 0.798 31.036 30.300 -0.102 0.000 1.401 329 R HN 1.601 nan 8.270 nan 0.000 0.590 330 G N -0.048 108.726 108.800 -0.043 0.000 2.408 330 G HA2 -0.145 3.815 3.960 0.000 0.000 0.682 330 G HA3 -0.145 3.815 3.960 0.000 0.000 0.682 330 G C -0.898 174.010 174.900 0.014 0.000 1.303 330 G CA -0.944 44.147 45.100 -0.015 0.000 0.966 330 G HN 0.052 nan 8.290 nan 0.000 0.560 331 S N -1.510 114.237 115.700 0.077 0.000 2.648 331 S HA 0.855 5.325 4.470 0.000 0.000 0.305 331 S C 0.109 174.861 174.600 0.255 0.000 1.094 331 S CA -0.038 58.264 58.200 0.170 0.000 0.983 331 S CB 1.750 65.088 63.200 0.231 0.000 1.101 331 S HN 1.911 nan 8.310 nan 0.000 0.514 332 V N 0.665 120.697 119.914 0.196 0.000 2.588 332 V HA 0.643 4.763 4.120 0.000 0.000 0.304 332 V C -1.517 174.523 176.094 -0.090 0.000 1.042 332 V CA -0.805 61.542 62.300 0.077 0.000 0.877 332 V CB 1.153 32.998 31.823 0.038 0.000 0.996 332 V HN 0.866 nan 8.190 nan 0.000 0.425 333 Y N 4.549 124.610 120.300 -0.399 0.000 2.328 333 Y HA 0.632 5.182 4.550 0.000 0.000 0.337 333 Y C 0.806 176.527 175.900 -0.298 0.000 0.966 333 Y CA 0.246 58.013 58.100 -0.555 0.000 1.136 333 Y CB 1.421 39.263 38.460 -1.030 0.000 1.170 333 Y HN 1.617 nan 8.280 nan 0.000 0.470 334 A N 4.181 126.646 122.820 -0.591 0.000 2.822 334 A HA -0.309 4.011 4.320 0.000 0.000 0.287 334 A C 0.225 177.692 177.584 -0.194 0.000 1.479 334 A CA 1.014 52.827 52.037 -0.375 0.000 0.779 334 A CB -2.336 16.515 19.000 -0.248 0.000 1.022 334 A HN 0.809 nan 8.150 nan 0.000 0.532 335 Q N 0.634 120.325 119.800 -0.182 0.000 2.244 335 Q HA 0.411 4.751 4.340 0.000 0.000 0.278 335 Q C -1.737 174.177 176.000 -0.142 0.000 1.093 335 Q CA -0.908 54.801 55.803 -0.157 0.000 0.916 335 Q CB 0.492 29.155 28.738 -0.124 0.000 1.159 335 Q HN 0.586 nan 8.270 nan 0.000 0.384 336 P HA 0.113 nan 4.420 nan 0.000 0.274 336 P C -1.027 176.263 177.300 -0.017 0.000 1.237 336 P CA -0.293 62.773 63.100 -0.058 0.000 0.793 336 P CB 0.722 32.419 31.700 -0.004 0.000 0.977 337 A N 1.568 124.362 122.820 -0.044 0.000 2.407 337 A HA 0.475 4.795 4.320 0.000 0.000 0.248 337 A C 0.491 177.980 177.584 -0.158 0.000 1.082 337 A CA -0.165 51.780 52.037 -0.152 0.000 0.785 337 A CB -0.446 18.423 19.000 -0.218 0.000 1.020 337 A HN 0.616 nan 8.150 nan 0.000 0.489 338 A N 1.454 124.026 122.820 -0.413 0.000 2.320 338 A HA 0.597 4.917 4.320 0.000 0.000 0.287 338 A C 0.766 177.946 177.584 -0.673 0.000 1.181 338 A CA 0.153 51.660 52.037 -0.884 0.000 0.831 338 A CB -0.224 18.080 19.000 -1.160 0.000 1.102 338 A HN 2.081 nan 8.150 nan 0.000 0.513 339 A N 2.289 124.576 122.820 -0.889 0.000 2.483 339 A HA 0.545 4.865 4.320 0.000 0.000 0.238 339 A C -0.246 176.508 177.584 -1.383 0.000 1.070 339 A CA 0.220 51.401 52.037 -1.427 0.000 0.770 339 A CB -0.135 17.874 19.000 -1.651 0.000 1.008 339 A HN 0.860 nan 8.150 nan 0.000 0.497 340 L N 1.127 121.358 121.223 -1.653 0.000 2.381 340 L HA 0.698 5.038 4.340 0.000 0.000 0.268 340 L C -1.081 175.110 176.870 -1.133 0.000 0.997 340 L CA -0.075 53.950 54.840 -1.357 0.000 0.818 340 L CB 1.911 43.101 42.059 -1.448 0.000 1.310 340 L HN 0.624 nan 8.230 nan 0.000 0.416 341 F N 0.278 119.959 119.950 -0.448 0.000 2.563 341 F HA 0.753 5.280 4.527 0.000 0.000 0.316 341 F C 0.979 176.339 175.800 -0.733 0.000 1.076 341 F CA -0.227 57.328 58.000 -0.740 0.000 0.921 341 F CB 2.094 40.156 39.000 -1.564 0.000 1.209 341 F HN 0.583 nan 8.300 nan 0.000 0.462 342 G N 0.483 109.008 108.800 -0.460 0.000 2.313 342 G HA2 0.281 4.241 3.960 0.000 0.000 0.215 342 G HA3 0.281 4.241 3.960 0.000 0.000 0.215 342 G C 0.538 175.052 174.900 -0.644 0.000 1.023 342 G CA 0.033 44.985 45.100 -0.246 0.000 0.626 342 G HN 2.005 nan 8.290 nan 0.000 0.503 343 G N -0.472 107.301 108.800 -1.712 0.000 2.757 343 G HA2 0.468 4.428 3.960 0.000 0.000 0.638 343 G HA3 0.468 4.428 3.960 0.000 0.000 0.638 343 G C 0.039 174.098 174.900 -1.401 0.000 1.344 343 G CA 0.935 44.867 45.100 -1.948 0.000 0.855 343 G HN 2.432 nan 8.290 nan 0.000 0.537 344 A N -1.561 120.700 122.820 -0.932 0.000 2.524 344 A HA 0.790 5.110 4.320 0.000 0.000 0.289 344 A C 0.537 177.889 177.584 -0.387 0.000 1.248 344 A CA 0.418 52.105 52.037 -0.582 0.000 0.712 344 A CB -0.011 18.655 19.000 -0.556 0.000 1.312 344 A HN 2.283 nan 8.150 nan 0.000 0.441 345 W N 1.004 122.194 121.300 -0.183 0.000 2.342 345 W HA -0.185 4.475 4.660 0.000 0.000 0.297 345 W C 1.220 177.659 176.519 -0.133 0.000 1.213 345 W CA 1.786 59.042 57.345 -0.148 0.000 1.251 345 W CB -0.628 28.781 29.460 -0.084 0.000 1.136 345 W HN 0.709 nan 8.180 nan 0.000 0.526 346 N N 0.497 118.907 118.700 -0.485 0.000 2.467 346 N HA 0.035 4.775 4.740 0.000 0.000 0.184 346 N C 1.711 177.077 175.510 -0.240 0.000 1.106 346 N CA 0.945 53.807 53.050 -0.313 0.000 0.892 346 N CB -0.786 37.374 38.487 -0.545 0.000 0.969 346 N HN 0.399 nan 8.380 nan 0.000 0.454 347 G N 0.572 109.220 108.800 -0.254 0.000 2.559 347 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 347 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 347 G C 0.766 175.613 174.900 -0.088 0.000 1.126 347 G CA 1.016 46.014 45.100 -0.171 0.000 0.778 347 G HN 0.461 nan 8.290 nan 0.000 0.543 348 T N -0.222 114.296 114.554 -0.060 0.000 14.059 348 T HA -0.390 3.960 4.350 0.000 0.000 0.419 348 T C 1.916 176.615 174.700 -0.003 0.000 1.441 348 T CA 3.580 65.671 62.100 -0.015 0.000 2.333 348 T CB -1.551 67.309 68.868 -0.012 0.000 2.762 348 T HN 1.142 nan 8.240 nan 0.000 0.312 349 S N 1.207 116.909 115.700 0.004 0.000 2.660 349 S HA 0.377 4.847 4.470 0.000 0.000 0.227 349 S C 1.763 176.371 174.600 0.013 0.000 0.948 349 S CA 0.647 58.855 58.200 0.013 0.000 0.948 349 S CB -0.336 62.872 63.200 0.014 0.000 0.779 349 S HN 0.583 nan 8.310 nan 0.000 0.487 350 L N 0.441 121.664 121.223 0.001 0.000 2.477 350 L HA 0.252 4.593 4.340 0.000 0.000 0.220 350 L C 1.068 177.930 176.870 -0.013 0.000 1.106 350 L CA -0.168 54.682 54.840 0.016 0.000 0.851 350 L CB -0.415 41.667 42.059 0.038 0.000 0.994 350 L HN 0.169 nan 8.230 nan 0.000 0.462 351 S N -0.094 115.565 115.700 -0.068 0.000 2.589 351 S HA 0.569 5.039 4.470 0.000 0.000 0.265 351 S C 0.473 175.071 174.600 -0.002 0.000 1.342 351 S CA 0.329 58.460 58.200 -0.116 0.000 1.005 351 S CB 1.116 64.233 63.200 -0.137 0.000 0.909 351 S HN 0.455 nan 8.310 nan 0.000 0.555 352 G N 0.270 109.089 108.800 0.031 0.000 2.368 352 G HA2 0.154 4.114 3.960 0.000 0.000 0.302 352 G HA3 0.154 4.114 3.960 0.000 0.000 0.302 352 G C 0.416 175.440 174.900 0.207 0.000 1.329 352 G CA -0.072 45.090 45.100 0.104 0.000 0.935 352 G HN 0.868 nan 8.290 nan 0.000 0.590 353 S N -1.092 114.724 115.700 0.194 0.000 2.474 353 S HA -0.001 4.469 4.470 0.000 0.000 0.235 353 S C 1.616 176.477 174.600 0.435 0.000 0.997 353 S CA 1.528 59.881 58.200 0.255 0.000 0.949 353 S CB -0.006 63.266 63.200 0.119 0.000 0.766 353 S HN 0.602 nan 8.310 nan 0.000 0.517 354 R N 0.549 121.266 120.500 0.361 0.000 2.535 354 R HA 0.459 4.799 4.340 0.000 0.000 0.323 354 R C 0.168 176.743 176.300 0.458 0.000 0.979 354 R CA 0.252 56.619 56.100 0.444 0.000 1.120 354 R CB 0.671 31.141 30.300 0.283 0.000 1.306 354 R HN 0.396 nan 8.270 nan 0.000 0.540 355 A N 1.544 124.546 122.820 0.303 0.000 2.545 355 A HA 0.476 4.796 4.320 0.000 0.000 0.253 355 A C -0.007 177.718 177.584 0.236 0.000 1.074 355 A CA 0.389 52.549 52.037 0.206 0.000 0.760 355 A CB 0.060 19.060 19.000 0.000 0.000 1.005 355 A HN 0.301 nan 8.150 nan 0.000 0.506 356 A N 2.786 125.743 122.820 0.229 0.000 2.429 356 A HA 0.573 4.893 4.320 0.000 0.000 0.289 356 A C -1.058 176.380 177.584 -0.244 0.000 1.043 356 A CA -0.429 51.535 52.037 -0.121 0.000 0.722 356 A CB 1.027 19.821 19.000 -0.343 0.000 1.243 356 A HN 1.710 nan 8.150 nan 0.000 0.415 357 L N 2.935 123.747 121.223 -0.684 0.000 2.295 357 L HA 0.589 4.929 4.340 0.000 0.000 0.281 357 L C -1.030 175.396 176.870 -0.740 0.000 1.018 357 L CA -0.260 54.179 54.840 -0.668 0.000 0.841 357 L CB 0.323 41.699 42.059 -1.138 0.000 1.218 357 L HN 0.717 nan 8.230 nan 0.000 0.424 358 W N 5.999 127.093 121.300 -0.343 0.000 1.714 358 W HA 0.129 4.789 4.660 0.000 0.000 0.363 358 W C -0.453 175.947 176.519 -0.198 0.000 0.724 358 W CA -0.287 56.875 57.345 -0.305 0.000 1.804 358 W CB 0.612 29.937 29.460 -0.225 0.000 1.900 358 W HN 0.775 nan 8.180 nan 0.000 0.296 359 Y N 0.600 120.724 120.300 -0.294 0.000 2.817 359 Y HA 0.151 4.701 4.550 0.000 0.000 0.257 359 Y C 1.123 176.766 175.900 -0.429 0.000 1.055 359 Y CA 0.379 58.317 58.100 -0.270 0.000 1.319 359 Y CB -0.113 38.199 38.460 -0.247 0.000 1.481 359 Y HN -0.315 nan 8.280 nan 0.000 0.471 360 S N 2.279 117.614 115.700 -0.609 0.000 2.516 360 S HA 0.406 4.876 4.470 0.000 0.000 0.282 360 S C 0.456 174.468 174.600 -0.980 0.000 1.286 360 S CA -0.074 57.470 58.200 -1.093 0.000 1.066 360 S CB 0.577 63.528 63.200 -0.415 0.000 0.884 360 S HN 0.583 nan 8.310 nan 0.000 0.491 361 G N 2.596 110.512 108.800 -1.473 0.000 2.651 361 G HA2 0.348 4.308 3.960 0.000 0.000 0.260 361 G HA3 0.348 4.308 3.960 0.000 0.000 0.260 361 G C -1.939 172.834 174.900 -0.213 0.000 1.216 361 G CA -1.509 43.266 45.100 -0.543 0.000 0.913 361 G HN 0.444 nan 8.290 nan 0.000 0.535 362 P HA -0.017 nan 4.420 nan 0.000 0.230 362 P C 1.608 178.843 177.300 -0.107 0.000 1.158 362 P CA 1.181 64.006 63.100 -0.459 0.000 0.769 362 P CB 0.270 31.418 31.700 -0.921 0.000 0.807 363 S N -2.391 113.473 115.700 0.274 0.000 2.501 363 S HA 0.087 4.557 4.470 0.000 0.000 0.220 363 S C 0.619 175.507 174.600 0.479 0.000 0.997 363 S CA -0.106 58.341 58.200 0.413 0.000 0.919 363 S CB -0.768 62.656 63.200 0.372 0.000 0.778 363 S HN -0.101 nan 8.310 nan 0.000 0.523 364 F N 3.024 123.146 119.950 0.287 0.000 2.490 364 F HA 0.564 5.091 4.527 0.000 0.000 0.336 364 F C 1.001 177.104 175.800 0.506 0.000 1.178 364 F CA -1.000 57.245 58.000 0.408 0.000 1.301 364 F CB 0.508 39.857 39.000 0.583 0.000 1.175 364 F HN 0.103 nan 8.300 nan 0.000 0.593 365 S N 2.134 118.107 115.700 0.455 0.000 2.626 365 S HA 0.694 5.164 4.470 0.000 0.000 0.275 365 S C -1.424 173.025 174.600 -0.252 0.000 1.175 365 S CA -0.495 57.874 58.200 0.281 0.000 0.982 365 S CB -0.086 63.206 63.200 0.153 0.000 1.093 365 S HN 0.384 nan 8.310 nan 0.000 0.472 366 F N 1.761 121.506 119.950 -0.341 0.000 2.643 366 F HA 0.702 5.229 4.527 0.000 0.000 0.314 366 F C 1.104 176.582 175.800 -0.536 0.000 1.096 366 F CA -0.738 56.820 58.000 -0.737 0.000 0.953 366 F CB 1.668 39.615 39.000 -1.754 0.000 1.345 366 F HN 0.657 nan 8.300 nan 0.000 0.468 367 A N 0.531 123.228 122.820 -0.204 0.000 2.239 367 A HA 0.034 4.354 4.320 0.000 0.000 0.209 367 A C 0.696 178.484 177.584 0.339 0.000 1.171 367 A CA 0.918 53.053 52.037 0.163 0.000 0.768 367 A CB -1.100 18.118 19.000 0.363 0.000 0.790 367 A HN 0.636 nan 8.150 nan 0.000 0.478 368 F N -4.313 115.676 119.950 0.065 0.000 2.735 368 F HA 0.584 5.111 4.527 0.000 0.000 0.308 368 F C -0.543 175.411 175.800 0.256 0.000 1.112 368 F CA -1.450 56.507 58.000 -0.072 0.000 1.235 368 F CB 0.150 38.741 39.000 -0.681 0.000 1.027 368 F HN -0.062 nan 8.300 nan 0.000 0.528 369 F N 2.278 122.128 119.950 -0.165 0.000 2.385 369 F HA 0.794 5.321 4.527 0.000 0.000 0.360 369 F C 0.655 176.323 175.800 -0.220 0.000 1.122 369 F CA -1.925 55.900 58.000 -0.291 0.000 1.090 369 F CB 1.115 39.836 39.000 -0.464 0.000 1.150 369 F HN 0.170 nan 8.300 nan 0.000 0.472 370 G N 0.972 109.662 108.800 -0.184 0.000 3.257 370 G HA2 0.848 4.808 3.960 0.000 0.000 0.205 370 G HA3 0.848 4.808 3.960 0.000 0.000 0.205 370 G C -1.736 172.756 174.900 -0.680 0.000 1.234 370 G CA -0.577 44.286 45.100 -0.396 0.000 0.918 370 G HN 0.815 nan 8.290 nan 0.000 0.602 371 A N -0.911 121.647 122.820 -0.436 0.000 2.604 371 A HA 0.831 5.151 4.320 0.000 0.000 0.295 371 A C -0.998 176.579 177.584 -0.011 0.000 1.067 371 A CA -0.565 51.333 52.037 -0.232 0.000 0.683 371 A CB 1.858 20.697 19.000 -0.268 0.000 1.281 371 A HN 0.709 nan 8.150 nan 0.000 0.407 372 R N 0.794 121.325 120.500 0.052 0.000 2.561 372 R HA 0.566 4.906 4.340 0.000 0.000 0.297 372 R C 0.068 176.424 176.300 0.093 0.000 0.969 372 R CA -0.209 55.949 56.100 0.097 0.000 0.879 372 R CB 1.908 32.297 30.300 0.149 0.000 1.178 372 R HN 1.154 nan 8.270 nan 0.000 0.445 373 G N 2.315 111.161 108.800 0.076 0.000 2.432 373 G HA2 0.419 4.379 3.960 0.000 0.000 0.257 373 G HA3 0.419 4.379 3.960 0.000 0.000 0.257 373 G C -0.394 174.572 174.900 0.111 0.000 1.238 373 G CA -0.325 44.818 45.100 0.071 0.000 0.838 373 G HN 0.462 nan 8.290 nan 0.000 0.547 374 V N -0.533 119.447 119.914 0.110 0.000 2.962 374 V HA 0.873 4.993 4.120 0.000 0.000 0.313 374 V C 0.083 176.259 176.094 0.136 0.000 1.099 374 V CA -0.770 61.624 62.300 0.157 0.000 0.971 374 V CB 1.008 32.892 31.823 0.102 0.000 1.028 374 V HN 1.520 nan 8.190 nan 0.000 0.430 375 C N 0.797 120.225 119.300 0.213 0.000 3.332 375 C HA 0.718 5.178 4.460 0.000 0.000 0.329 375 C C -0.458 174.689 174.990 0.262 0.000 1.434 375 C CA -0.475 58.645 59.018 0.171 0.000 1.314 375 C CB 1.033 28.840 27.740 0.112 0.000 1.664 375 C HN 0.956 nan 8.230 nan 0.000 0.457 376 D N 0.482 120.999 120.400 0.194 0.000 2.368 376 D HA 0.235 4.875 4.640 0.000 0.000 0.240 376 D C -0.196 176.329 176.300 0.376 0.000 1.169 376 D CA 0.561 54.702 54.000 0.235 0.000 0.906 376 D CB 0.198 41.076 40.800 0.129 0.000 1.187 376 D HN 0.729 nan 8.370 nan 0.000 0.435 377 H N 1.202 120.429 119.070 0.262 0.000 2.488 377 H HA 0.384 4.940 4.556 0.000 0.000 0.322 377 H C -1.104 174.298 175.328 0.123 0.000 1.078 377 H CA -0.982 55.251 56.048 0.308 0.000 1.260 377 H CB 0.839 30.675 29.762 0.122 0.000 1.425 377 H HN 0.107 nan 8.280 nan 0.000 0.471 378 L N 7.411 128.558 121.223 -0.127 0.000 2.280 378 L HA 0.374 4.714 4.340 0.000 0.000 0.287 378 L C -1.082 175.604 176.870 -0.307 0.000 1.023 378 L CA -0.305 54.421 54.840 -0.190 0.000 0.819 378 L CB 0.703 42.719 42.059 -0.071 0.000 1.212 378 L HN 0.585 nan 8.230 nan 0.000 0.420 379 I N 5.900 126.313 120.570 -0.261 0.000 2.382 379 I HA 0.363 4.533 4.170 0.000 0.000 0.286 379 I C -0.796 175.335 176.117 0.024 0.000 1.002 379 I CA -0.482 60.768 61.300 -0.084 0.000 1.135 379 I CB 1.440 39.409 38.000 -0.052 0.000 1.288 379 I HN 0.407 nan 8.210 nan 0.000 0.448 380 L N 0.000 121.278 121.223 0.092 0.000 2.949 380 L HA 0.000 4.340 4.340 0.000 0.000 0.249 380 L CA 0.000 54.893 54.840 0.088 0.000 0.813 380 L CB 0.000 42.111 42.059 0.087 0.000 0.961 380 L HN 0.000 nan 8.230 nan 0.000 0.502