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 1yu4_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 QPAAALFGGN WNSTSNSGSR DATA SEQUENCE AANWNSGPSN SPANIGARGV 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 0.000 175.971 176.094 -0.205 0.000 1.182 5 V CA 0.000 62.196 62.300 -0.173 0.000 1.235 5 V CB 0.000 31.695 31.823 -0.213 0.000 1.184 6 Q N 3.464 123.114 119.800 -0.249 0.000 2.345 6 Q HA 0.792 5.131 4.340 -0.001 0.000 0.268 6 Q C -1.442 174.366 176.000 -0.321 0.000 1.054 6 Q CA -0.574 55.131 55.803 -0.165 0.000 0.835 6 Q CB 2.895 31.601 28.738 -0.054 0.000 1.339 6 Q HN 0.584 nan 8.270 nan 0.000 0.447 7 F N 0.075 120.041 119.950 0.026 0.000 2.509 7 F HA 0.454 4.981 4.527 -0.001 0.000 0.334 7 F C 0.550 176.368 175.800 0.030 0.000 1.060 7 F CA -1.025 56.996 58.000 0.036 0.000 0.997 7 F CB 0.962 39.992 39.000 0.050 0.000 1.271 7 F HN 0.335 nan 8.300 nan 0.000 0.488 8 R N 0.568 121.213 120.500 0.241 0.000 2.585 8 R HA 0.436 4.775 4.340 -0.001 0.000 0.275 8 R C -0.203 176.164 176.300 0.111 0.000 1.018 8 R CA 0.551 56.719 56.100 0.113 0.000 1.072 8 R CB -0.236 30.117 30.300 0.089 0.000 0.953 8 R HN 0.834 nan 8.270 nan 0.000 0.419 9 G N 0.308 109.125 108.800 0.027 0.000 2.687 9 G HA2 0.699 4.658 3.960 -0.001 0.000 0.291 9 G HA3 0.699 4.658 3.960 -0.001 0.000 0.291 9 G C -1.033 173.842 174.900 -0.042 0.000 1.420 9 G CA -0.364 44.769 45.100 0.056 0.000 0.796 9 G HN 0.854 nan 8.290 nan 0.000 0.485 10 G N -1.449 107.378 108.800 0.046 0.000 2.325 10 G HA2 0.608 4.568 3.960 -0.001 0.000 0.297 10 G HA3 0.608 4.568 3.960 -0.001 0.000 0.297 10 G C -0.107 174.871 174.900 0.130 0.000 1.448 10 G CA 0.526 45.617 45.100 -0.015 0.000 0.838 10 G HN 1.549 nan 8.290 nan 0.000 0.579 11 T N -1.837 112.764 114.554 0.078 0.000 2.734 11 T HA 0.365 4.714 4.350 -0.001 0.000 0.314 11 T C 1.645 176.471 174.700 0.211 0.000 1.057 11 T CA 1.038 63.204 62.100 0.110 0.000 1.047 11 T CB 0.678 69.578 68.868 0.053 0.000 0.991 11 T HN 0.591 nan 8.240 nan 0.000 0.540 12 T N 1.005 115.643 114.554 0.140 0.000 2.788 12 T HA -0.002 4.347 4.350 -0.001 0.000 0.268 12 T C 2.379 177.157 174.700 0.130 0.000 1.044 12 T CA 1.185 63.363 62.100 0.130 0.000 1.139 12 T CB -0.782 68.118 68.868 0.053 0.000 0.867 12 T HN 0.778 nan 8.240 nan 0.000 0.454 13 A N 1.347 124.217 122.820 0.083 0.000 1.930 13 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 13 A C 2.264 179.880 177.584 0.054 0.000 1.175 13 A CA 1.372 53.444 52.037 0.058 0.000 0.627 13 A CB -0.570 18.451 19.000 0.035 0.000 0.815 13 A HN 0.519 nan 8.150 nan 0.000 0.443 14 Q N -1.444 118.376 119.800 0.033 0.000 2.167 14 Q HA -0.178 4.162 4.340 -0.001 0.000 0.202 14 Q C 1.820 177.790 176.000 -0.049 0.000 0.970 14 Q CA 1.627 57.406 55.803 -0.040 0.000 0.855 14 Q CB -0.225 28.440 28.738 -0.122 0.000 0.911 14 Q HN 0.874 nan 8.270 nan 0.000 0.438 15 H N -0.434 118.653 119.070 0.028 0.000 2.462 15 H HA 0.028 4.583 4.556 -0.001 0.000 0.292 15 H C 1.877 177.289 175.328 0.139 0.000 1.049 15 H CA 0.966 57.080 56.048 0.110 0.000 1.334 15 H CB 0.129 29.959 29.762 0.113 0.000 1.404 15 H HN 0.308 nan 8.280 nan 0.000 0.544 16 A N 0.116 123.047 122.820 0.185 0.000 1.972 16 A HA -0.135 4.185 4.320 -0.001 0.000 0.219 16 A C 1.965 179.603 177.584 0.090 0.000 1.169 16 A CA 1.795 53.901 52.037 0.114 0.000 0.635 16 A CB -0.515 18.529 19.000 0.072 0.000 0.810 16 A HN 0.496 nan 8.150 nan 0.000 0.446 17 T N -4.356 110.256 114.554 0.098 0.000 3.248 17 T HA 0.448 4.797 4.350 -0.001 0.000 0.271 17 T C -0.298 174.469 174.700 0.111 0.000 1.005 17 T CA -0.407 61.737 62.100 0.073 0.000 0.902 17 T CB -0.500 68.398 68.868 0.050 0.000 1.102 17 T HN 0.177 nan 8.240 nan 0.000 0.548 18 F N 2.515 122.438 119.950 -0.045 0.000 2.347 18 F HA 0.540 5.067 4.527 -0.001 0.000 0.366 18 F C -0.552 175.180 175.800 -0.115 0.000 1.107 18 F CA -0.870 57.071 58.000 -0.098 0.000 1.058 18 F CB 1.445 40.352 39.000 -0.155 0.000 1.236 18 F HN -0.060 nan 8.300 nan 0.000 0.456 19 T N 6.077 120.257 114.554 -0.623 0.000 2.832 19 T HA 0.438 4.788 4.350 -0.001 0.000 0.313 19 T C 0.810 174.934 174.700 -0.960 0.000 1.035 19 T CA -0.278 61.464 62.100 -0.598 0.000 0.950 19 T CB 0.547 69.245 68.868 -0.282 0.000 0.984 19 T HN 0.822 nan 8.240 nan 0.000 0.486 20 G N 2.290 110.339 108.800 -1.252 0.000 2.529 20 G HA2 0.590 4.549 3.960 -0.001 0.000 0.234 20 G HA3 0.590 4.549 3.960 -0.001 0.000 0.234 20 G C 0.051 174.745 174.900 -0.344 0.000 1.527 20 G CA -0.287 44.205 45.100 -1.014 0.000 1.062 20 G HN 0.857 nan 8.290 nan 0.000 0.558 21 A N -1.563 121.192 122.820 -0.109 0.000 2.299 21 A HA 0.766 5.085 4.320 -0.001 0.000 0.332 21 A C 0.488 178.105 177.584 0.054 0.000 1.131 21 A CA 0.140 52.169 52.037 -0.013 0.000 0.844 21 A CB 0.830 19.847 19.000 0.028 0.000 1.251 21 A HN 1.740 nan 8.150 nan 0.000 0.486 22 A N 0.459 123.308 122.820 0.048 0.000 2.520 22 A HA 0.466 4.786 4.320 -0.001 0.000 0.245 22 A C 0.972 178.602 177.584 0.077 0.000 1.072 22 A CA 0.481 52.557 52.037 0.066 0.000 0.761 22 A CB -0.507 18.518 19.000 0.041 0.000 1.004 22 A HN 1.200 nan 8.150 nan 0.000 0.499 23 R N -0.270 120.282 120.500 0.086 0.000 3.963 23 R HA -0.162 4.177 4.340 -0.001 0.000 0.394 23 R C 0.167 176.526 176.300 0.099 0.000 1.131 23 R CA 1.364 57.507 56.100 0.071 0.000 1.059 23 R CB -1.832 28.495 30.300 0.046 0.000 1.614 23 R HN 0.921 nan 8.270 nan 0.000 0.546 24 E N 1.469 121.767 120.200 0.163 0.000 2.354 24 E HA 0.335 4.684 4.350 -0.001 0.000 0.269 24 E C -0.456 176.282 176.600 0.230 0.000 1.036 24 E CA -0.179 56.356 56.400 0.225 0.000 0.876 24 E CB 0.628 30.509 29.700 0.302 0.000 1.009 24 E HN 0.186 nan 8.360 nan 0.000 0.416 25 I N 3.853 124.518 120.570 0.158 0.000 2.406 25 I HA 0.235 4.404 4.170 -0.001 0.000 0.290 25 I C 0.189 176.386 176.117 0.133 0.000 0.999 25 I CA -0.437 60.887 61.300 0.041 0.000 1.124 25 I CB 1.896 39.812 38.000 -0.140 0.000 1.289 25 I HN 0.577 nan 8.210 nan 0.000 0.441 26 T N 2.545 117.211 114.554 0.185 0.000 2.910 26 T HA 0.728 5.078 4.350 -0.001 0.000 0.287 26 T C -0.635 174.160 174.700 0.160 0.000 1.050 26 T CA -0.807 61.456 62.100 0.271 0.000 1.011 26 T CB 2.016 71.196 68.868 0.521 0.000 1.195 26 T HN 0.153 nan 8.240 nan 0.000 0.540 27 V N 1.808 121.839 119.914 0.195 0.000 2.378 27 V HA 0.353 4.473 4.120 -0.001 0.000 0.288 27 V C -0.358 175.829 176.094 0.154 0.000 1.016 27 V CA -0.848 61.520 62.300 0.113 0.000 0.840 27 V CB 1.360 33.251 31.823 0.114 0.000 0.994 27 V HN 1.011 nan 8.190 nan 0.000 0.431 28 D N 3.705 124.098 120.400 -0.012 0.000 2.346 28 D HA 0.039 4.679 4.640 -0.001 0.000 0.260 28 D C 1.372 177.692 176.300 0.033 0.000 1.252 28 D CA 0.298 54.272 54.000 -0.043 0.000 0.895 28 D CB 1.778 42.440 40.800 -0.231 0.000 1.097 28 D HN 0.741 nan 8.370 nan 0.000 0.489 29 T N 0.413 115.016 114.554 0.081 0.000 3.067 29 T HA -0.072 4.277 4.350 -0.001 0.000 0.261 29 T C 1.130 175.853 174.700 0.038 0.000 1.110 29 T CA 0.324 62.458 62.100 0.056 0.000 1.113 29 T CB 0.317 69.220 68.868 0.058 0.000 0.917 29 T HN 0.194 nan 8.240 nan 0.000 0.499 30 D N 2.114 122.537 120.400 0.037 0.000 2.103 30 D HA 0.016 4.655 4.640 -0.001 0.000 0.199 30 D C 2.038 178.347 176.300 0.014 0.000 0.978 30 D CA 1.081 55.096 54.000 0.025 0.000 0.829 30 D CB -0.020 40.797 40.800 0.027 0.000 0.981 30 D HN 0.477 nan 8.370 nan 0.000 0.464 31 K N 0.071 120.473 120.400 0.003 0.000 2.361 31 K HA 0.068 4.387 4.320 -0.001 0.000 0.196 31 K C -0.151 176.450 176.600 0.001 0.000 1.039 31 K CA -0.034 56.251 56.287 -0.004 0.000 1.001 31 K CB 0.083 32.569 32.500 -0.023 0.000 0.795 31 K HN 0.060 nan 8.250 nan 0.000 0.495 32 N N 1.168 119.872 118.700 0.007 0.000 2.705 32 N HA -0.191 4.548 4.740 -0.001 0.000 0.255 32 N C -0.763 174.749 175.510 0.004 0.000 1.008 32 N CA 0.802 53.860 53.050 0.013 0.000 0.742 32 N CB -0.707 37.791 38.487 0.019 0.000 0.906 32 N HN 0.157 nan 8.380 nan 0.000 0.541 33 T N -1.310 113.235 114.554 -0.015 0.000 2.865 33 T HA 0.607 4.957 4.350 -0.001 0.000 0.294 33 T C -0.465 174.206 174.700 -0.048 0.000 1.119 33 T CA -0.605 61.479 62.100 -0.027 0.000 1.007 33 T CB 1.516 70.366 68.868 -0.030 0.000 1.225 33 T HN -0.062 nan 8.240 nan 0.000 0.515 34 V N 2.477 122.357 119.914 -0.057 0.000 2.607 34 V HA 0.511 4.630 4.120 -0.001 0.000 0.289 34 V C -0.256 175.777 176.094 -0.102 0.000 1.053 34 V CA -0.327 61.925 62.300 -0.079 0.000 0.996 34 V CB 1.559 33.327 31.823 -0.092 0.000 0.995 34 V HN 0.674 nan 8.190 nan 0.000 0.476 35 V N 5.439 125.274 119.914 -0.132 0.000 2.409 35 V HA 0.393 4.512 4.120 -0.001 0.000 0.291 35 V C -0.104 175.782 176.094 -0.346 0.000 1.020 35 V CA -0.632 61.544 62.300 -0.207 0.000 0.848 35 V CB 1.709 33.391 31.823 -0.236 0.000 0.990 35 V HN 0.582 nan 8.190 nan 0.000 0.430 36 V N 5.172 124.948 119.914 -0.229 0.000 2.607 36 V HA 0.454 4.573 4.120 -0.001 0.000 0.289 36 V C -0.091 175.889 176.094 -0.190 0.000 1.053 36 V CA -0.441 61.755 62.300 -0.173 0.000 0.996 36 V CB 1.095 32.909 31.823 -0.015 0.000 0.995 36 V HN 0.810 nan 8.190 nan 0.000 0.476 37 H N 3.377 122.569 119.070 0.204 0.000 2.670 37 H HA 0.438 4.994 4.556 -0.001 0.000 0.361 37 H C -0.290 175.140 175.328 0.169 0.000 1.169 37 H CA -0.837 55.322 56.048 0.186 0.000 1.198 37 H CB 2.243 32.067 29.762 0.103 0.000 1.700 37 H HN 0.821 nan 8.280 nan 0.000 0.542 38 D N -0.841 119.740 120.400 0.302 0.000 2.520 38 D HA 0.101 4.740 4.640 -0.001 0.000 0.223 38 D C 1.312 177.674 176.300 0.103 0.000 1.186 38 D CA 0.322 54.438 54.000 0.194 0.000 0.821 38 D CB 0.434 41.386 40.800 0.255 0.000 1.072 38 D HN 0.880 nan 8.370 nan 0.000 0.518 39 G N 0.128 108.959 108.800 0.053 0.000 2.148 39 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.254 39 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.254 39 G C 0.826 175.706 174.900 -0.033 0.000 0.981 39 G CA 0.488 45.571 45.100 -0.027 0.000 0.670 39 G HN 0.963 nan 8.290 nan 0.000 0.528 40 A N -1.826 120.992 122.820 -0.004 0.000 1.704 40 A HA 0.579 4.898 4.320 -0.001 0.000 0.211 40 A C 0.959 178.534 177.584 -0.015 0.000 1.792 40 A CA 1.526 53.562 52.037 -0.002 0.000 1.264 40 A CB 0.224 19.245 19.000 0.035 0.000 1.235 40 A HN 0.821 nan 8.150 nan 0.000 0.440 41 T N 2.478 117.033 114.554 0.001 0.000 2.737 41 T HA 0.548 4.897 4.350 -0.001 0.000 0.296 41 T C 0.246 174.875 174.700 -0.118 0.000 0.922 41 T CA 0.405 62.462 62.100 -0.071 0.000 1.079 41 T CB 0.994 69.763 68.868 -0.165 0.000 0.892 41 T HN 0.663 nan 8.240 nan 0.000 0.514 42 A N 2.727 125.490 122.820 -0.094 0.000 2.450 42 A HA 0.577 4.896 4.320 -0.001 0.000 0.255 42 A C 1.559 179.108 177.584 -0.059 0.000 1.096 42 A CA 0.235 52.230 52.037 -0.069 0.000 0.778 42 A CB -0.579 18.397 19.000 -0.040 0.000 1.031 42 A HN 1.424 nan 8.150 nan 0.000 0.494 43 G N 1.381 110.196 108.800 0.025 0.000 2.258 43 G HA2 0.174 4.133 3.960 -0.001 0.000 0.233 43 G HA3 0.174 4.133 3.960 -0.001 0.000 0.233 43 G C 1.764 176.691 174.900 0.045 0.000 1.006 43 G CA 0.737 45.873 45.100 0.060 0.000 0.620 43 G HN 2.988 nan 8.290 nan 0.000 0.511 44 G N -0.541 108.213 108.800 -0.077 0.000 2.569 44 G HA2 0.105 4.064 3.960 -0.001 0.000 0.259 44 G HA3 0.105 4.064 3.960 -0.001 0.000 0.259 44 G C -0.180 174.339 174.900 -0.635 0.000 1.263 44 G CA 0.304 45.304 45.100 -0.167 0.000 0.928 44 G HN 1.411 nan 8.290 nan 0.000 0.572 45 F N 1.374 121.301 119.950 -0.037 0.000 2.824 45 F HA 0.491 5.017 4.527 -0.001 0.000 0.375 45 F C -2.118 173.630 175.800 -0.086 0.000 1.190 45 F CA -1.442 56.529 58.000 -0.049 0.000 1.180 45 F CB 2.094 41.066 39.000 -0.047 0.000 1.477 45 F HN 0.184 nan 8.300 nan 0.000 0.542 46 P HA 0.122 nan 4.420 nan 0.000 0.266 46 P C -0.313 176.994 177.300 0.013 0.000 1.195 46 P CA 0.144 63.232 63.100 -0.020 0.000 0.768 46 P CB 0.851 32.527 31.700 -0.039 0.000 0.838 47 L N 1.371 122.587 121.223 -0.013 0.000 2.352 47 L HA 0.641 4.980 4.340 -0.001 0.000 0.269 47 L C 0.701 177.571 176.870 -0.002 0.000 1.034 47 L CA -1.248 53.589 54.840 -0.006 0.000 0.806 47 L CB 1.156 43.201 42.059 -0.023 0.000 1.244 47 L HN 0.327 nan 8.230 nan 0.000 0.447 48 A N 2.074 124.899 122.820 0.008 0.000 2.363 48 A HA 0.454 4.774 4.320 -0.001 0.000 0.270 48 A C 0.031 177.632 177.584 0.029 0.000 1.121 48 A CA -0.368 51.681 52.037 0.020 0.000 0.800 48 A CB 0.314 19.331 19.000 0.029 0.000 1.052 48 A HN 0.770 nan 8.150 nan 0.000 0.493 49 R N 0.001 120.524 120.500 0.038 0.000 2.615 49 R HA 0.161 4.501 4.340 -0.001 0.000 0.270 49 R C 1.099 177.469 176.300 0.117 0.000 1.081 49 R CA -0.243 55.894 56.100 0.061 0.000 1.154 49 R CB 0.362 30.690 30.300 0.046 0.000 1.063 49 R HN 1.003 nan 8.270 nan 0.000 0.519 50 H N 0.947 120.021 119.070 0.008 0.000 2.462 50 H HA -0.127 4.429 4.556 -0.001 0.000 0.292 50 H C 0.692 176.031 175.328 0.019 0.000 1.049 50 H CA 0.842 56.898 56.048 0.013 0.000 1.334 50 H CB 0.536 30.306 29.762 0.014 0.000 1.404 50 H HN 0.615 nan 8.280 nan 0.000 0.544 51 D N 0.752 121.160 120.400 0.013 0.000 2.172 51 D HA -0.174 4.466 4.640 -0.001 0.000 0.196 51 D C 2.134 178.414 176.300 -0.033 0.000 0.999 51 D CA 1.029 54.994 54.000 -0.057 0.000 0.856 51 D CB 0.052 40.843 40.800 -0.016 0.000 0.934 51 D HN 0.479 nan 8.370 nan 0.000 0.453 52 L N 0.332 121.566 121.223 0.018 0.000 2.313 52 L HA -0.069 4.271 4.340 -0.001 0.000 0.214 52 L C 1.950 178.846 176.870 0.042 0.000 1.119 52 L CA 0.452 55.309 54.840 0.029 0.000 0.809 52 L CB 0.089 42.171 42.059 0.038 0.000 0.933 52 L HN -0.034 nan 8.230 nan 0.000 0.449 53 V N -2.871 117.086 119.914 0.073 0.000 3.085 53 V HA 0.171 4.290 4.120 -0.001 0.000 0.345 53 V C 0.652 176.797 176.094 0.086 0.000 1.397 53 V CA -0.765 61.597 62.300 0.103 0.000 1.165 53 V CB -0.774 31.137 31.823 0.145 0.000 1.153 53 V HN 0.299 nan 8.190 nan 0.000 0.495 54 K N 0.599 120.971 120.400 -0.047 0.000 2.219 54 K HA 0.397 4.717 4.320 -0.001 0.000 0.258 54 K C 0.902 177.510 176.600 0.014 0.000 1.008 54 K CA 0.649 56.880 56.287 -0.093 0.000 0.928 54 K CB 0.504 32.890 32.500 -0.190 0.000 0.983 54 K HN 0.875 nan 8.250 nan 0.000 0.484 55 T N -3.249 111.331 114.554 0.044 0.000 4.712 55 T HA -0.257 4.092 4.350 -0.001 0.000 0.304 55 T C 0.126 174.903 174.700 0.129 0.000 1.250 55 T CA 0.581 62.729 62.100 0.080 0.000 2.371 55 T CB -2.416 66.486 68.868 0.057 0.000 1.829 55 T HN 1.081 nan 8.240 nan 0.000 0.953 56 A N 0.705 123.611 122.820 0.143 0.000 2.454 56 A HA 0.661 4.980 4.320 -0.001 0.000 0.260 56 A C -0.293 177.439 177.584 0.247 0.000 1.106 56 A CA -0.245 51.890 52.037 0.163 0.000 0.780 56 A CB 0.094 19.172 19.000 0.131 0.000 1.044 56 A HN 1.293 nan 8.150 nan 0.000 0.498 57 F N 3.713 123.699 119.950 0.059 0.000 2.828 57 F HA 0.570 5.096 4.527 -0.001 0.000 0.355 57 F C -1.040 174.786 175.800 0.045 0.000 1.200 57 F CA -0.707 57.327 58.000 0.057 0.000 1.062 57 F CB 0.909 39.946 39.000 0.061 0.000 1.351 57 F HN 0.439 nan 8.300 nan 0.000 0.504 58 I N 5.545 125.922 120.570 -0.323 0.000 2.441 58 I HA 0.448 4.618 4.170 -0.001 0.000 0.295 58 I C -0.728 175.148 176.117 -0.401 0.000 0.994 58 I CA -0.744 60.407 61.300 -0.249 0.000 1.144 58 I CB 2.017 39.949 38.000 -0.114 0.000 1.314 58 I HN 0.449 nan 8.210 nan 0.000 0.445 59 K N 3.169 123.402 120.400 -0.279 0.000 2.318 59 K HA 0.622 4.941 4.320 -0.001 0.000 0.249 59 K C 0.478 177.000 176.600 -0.131 0.000 0.942 59 K CA -0.582 55.557 56.287 -0.246 0.000 0.808 59 K CB 2.136 34.502 32.500 -0.223 0.000 1.189 59 K HN 0.641 nan 8.250 nan 0.000 0.428 60 A N 1.029 123.780 122.820 -0.114 0.000 1.930 60 A HA -0.110 4.210 4.320 -0.001 0.000 0.217 60 A C 0.491 178.043 177.584 -0.054 0.000 1.175 60 A CA 1.567 53.561 52.037 -0.072 0.000 0.627 60 A CB -0.135 18.826 19.000 -0.064 0.000 0.815 60 A HN 0.680 nan 8.150 nan 0.000 0.443 61 D N -0.836 119.524 120.400 -0.066 0.000 2.464 61 D HA 0.313 4.952 4.640 -0.001 0.000 0.243 61 D C 0.592 176.877 176.300 -0.025 0.000 1.104 61 D CA -0.317 53.658 54.000 -0.041 0.000 0.883 61 D CB 0.740 41.507 40.800 -0.056 0.000 1.050 61 D HN 0.185 nan 8.370 nan 0.000 0.524 62 K N 0.741 121.154 120.400 0.022 0.000 2.288 62 K HA -0.046 4.274 4.320 -0.001 0.000 0.201 62 K C 1.381 178.083 176.600 0.170 0.000 1.048 62 K CA 0.637 56.972 56.287 0.079 0.000 0.956 62 K CB 0.201 32.749 32.500 0.079 0.000 0.746 62 K HN 0.325 nan 8.250 nan 0.000 0.461 63 S N -0.256 115.538 115.700 0.157 0.000 2.634 63 S HA 0.320 4.790 4.470 -0.001 0.000 0.221 63 S C 0.322 175.102 174.600 0.300 0.000 0.952 63 S CA -0.559 57.805 58.200 0.274 0.000 0.930 63 S CB 0.315 63.630 63.200 0.192 0.000 0.780 63 S HN 0.179 nan 8.310 nan 0.000 0.498 64 A N 0.384 123.202 122.820 -0.004 0.000 2.469 64 A HA 0.772 5.091 4.320 -0.001 0.000 0.299 64 A C -0.305 176.703 177.584 -0.959 0.000 1.098 64 A CA -0.716 51.051 52.037 -0.450 0.000 0.737 64 A CB 1.327 20.192 19.000 -0.225 0.000 1.312 64 A HN 0.425 nan 8.150 nan 0.000 0.414 65 V N 0.981 120.026 119.914 -1.447 0.000 3.096 65 V HA 0.374 4.494 4.120 -0.001 0.000 0.306 65 V C 1.459 177.262 176.094 -0.486 0.000 1.088 65 V CA 0.906 62.668 62.300 -0.897 0.000 1.129 65 V CB 1.436 33.034 31.823 -0.375 0.000 1.014 65 V HN 1.492 nan 8.190 nan 0.000 0.486 66 A N 4.889 127.376 122.820 -0.555 0.000 2.206 66 A HA 0.289 4.608 4.320 -0.001 0.000 0.211 66 A C 0.370 177.443 177.584 -0.851 0.000 1.158 66 A CA 0.536 52.121 52.037 -0.753 0.000 0.761 66 A CB -0.367 18.109 19.000 -0.874 0.000 0.801 66 A HN 0.660 nan 8.150 nan 0.000 0.473 67 F N -1.886 118.009 119.950 -0.092 0.000 2.579 67 F HA 0.599 5.125 4.527 -0.001 0.000 0.324 67 F C 0.150 175.882 175.800 -0.113 0.000 1.058 67 F CA -0.868 57.066 58.000 -0.110 0.000 0.944 67 F CB 1.651 40.591 39.000 -0.100 0.000 1.245 67 F HN -0.309 nan 8.300 nan 0.000 0.477 68 T N 1.194 115.788 114.554 0.068 0.000 2.841 68 T HA 0.337 4.686 4.350 -0.001 0.000 0.285 68 T C -0.492 174.173 174.700 -0.058 0.000 0.991 68 T CA -0.766 61.323 62.100 -0.019 0.000 0.966 68 T CB 1.455 70.296 68.868 -0.045 0.000 0.962 68 T HN 0.497 nan 8.240 nan 0.000 0.438 69 R N 2.053 122.499 120.500 -0.090 0.000 2.401 69 R HA 0.208 4.547 4.340 -0.001 0.000 0.299 69 R C 0.952 177.190 176.300 -0.103 0.000 1.064 69 R CA 0.226 56.248 56.100 -0.131 0.000 1.000 69 R CB 0.310 30.525 30.300 -0.141 0.000 0.973 69 R HN 0.838 nan 8.270 nan 0.000 0.438 70 T N 0.118 114.611 114.554 -0.103 0.000 3.044 70 T HA 0.353 4.702 4.350 -0.001 0.000 0.260 70 T C 0.564 175.222 174.700 -0.069 0.000 1.019 70 T CA 0.067 62.121 62.100 -0.077 0.000 0.921 70 T CB 0.823 69.649 68.868 -0.069 0.000 1.053 70 T HN 0.653 nan 8.240 nan 0.000 0.533 71 G N 0.536 109.289 108.800 -0.078 0.000 2.328 71 G HA2 0.290 4.249 3.960 -0.001 0.000 0.295 71 G HA3 0.290 4.249 3.960 -0.001 0.000 0.295 71 G C -0.444 174.424 174.900 -0.054 0.000 1.413 71 G CA -0.671 44.394 45.100 -0.058 0.000 0.817 71 G HN -0.106 nan 8.290 nan 0.000 0.546 72 N N -0.242 118.442 118.700 -0.026 0.000 2.137 72 N HA -0.077 4.662 4.740 -0.001 0.000 0.190 72 N C 1.902 177.453 175.510 0.068 0.000 1.017 72 N CA 2.047 55.099 53.050 0.005 0.000 0.859 72 N CB -0.026 38.472 38.487 0.018 0.000 1.002 72 N HN 0.874 nan 8.380 nan 0.000 0.428 73 A N -0.953 121.888 122.820 0.036 0.000 2.545 73 A HA 0.259 4.578 4.320 -0.001 0.000 0.263 73 A C 0.374 177.907 177.584 -0.085 0.000 1.202 73 A CA -0.035 52.018 52.037 0.026 0.000 0.959 73 A CB 0.051 19.064 19.000 0.022 0.000 1.124 73 A HN 0.271 nan 8.150 nan 0.000 0.543 74 T N -3.031 111.458 114.554 -0.108 0.000 2.916 74 T HA 0.850 5.199 4.350 -0.001 0.000 0.292 74 T C -0.487 174.100 174.700 -0.188 0.000 1.055 74 T CA -0.152 61.867 62.100 -0.135 0.000 1.009 74 T CB 1.897 70.712 68.868 -0.088 0.000 1.118 74 T HN 1.331 nan 8.240 nan 0.000 0.497 75 A N 0.965 123.672 122.820 -0.188 0.000 2.586 75 A HA 0.828 5.147 4.320 -0.001 0.000 0.290 75 A C -0.847 176.662 177.584 -0.125 0.000 1.086 75 A CA -0.926 50.998 52.037 -0.189 0.000 0.665 75 A CB 1.369 20.176 19.000 -0.322 0.000 1.279 75 A HN 0.957 nan 8.150 nan 0.000 0.423 76 S N -0.184 115.469 115.700 -0.078 0.000 2.549 76 S HA 0.613 5.083 4.470 -0.001 0.000 0.280 76 S C -0.608 173.997 174.600 0.008 0.000 1.109 76 S CA -0.390 57.775 58.200 -0.057 0.000 0.905 76 S CB 1.551 64.716 63.200 -0.059 0.000 1.081 76 S HN 0.842 nan 8.310 nan 0.000 0.477 77 I N 2.065 122.602 120.570 -0.055 0.000 2.638 77 I HA 0.266 4.436 4.170 -0.001 0.000 0.286 77 I C -0.013 175.996 176.117 -0.180 0.000 1.088 77 I CA -0.254 60.989 61.300 -0.094 0.000 1.397 77 I CB 0.553 38.319 38.000 -0.390 0.000 1.414 77 I HN 0.513 nan 8.210 nan 0.000 0.566 78 K N 5.053 125.339 120.400 -0.191 0.000 2.098 78 K HA 0.515 4.835 4.320 -0.001 0.000 0.257 78 K C -0.252 176.292 176.600 -0.093 0.000 0.999 78 K CA -0.678 55.526 56.287 -0.138 0.000 0.924 78 K CB 1.131 33.535 32.500 -0.160 0.000 1.028 78 K HN 0.700 nan 8.250 nan 0.000 0.466 79 A N 0.553 123.345 122.820 -0.047 0.000 2.466 79 A HA 0.396 4.715 4.320 -0.001 0.000 0.238 79 A C 1.041 178.614 177.584 -0.019 0.000 1.074 79 A CA 0.636 52.672 52.037 -0.002 0.000 0.774 79 A CB -0.532 18.465 19.000 -0.004 0.000 1.015 79 A HN 0.910 nan 8.150 nan 0.000 0.498 80 G N 1.002 109.805 108.800 0.007 0.000 2.153 80 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.252 80 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.252 80 G C 0.303 175.174 174.900 -0.049 0.000 0.994 80 G CA 0.615 45.702 45.100 -0.022 0.000 0.698 80 G HN 1.215 nan 8.290 nan 0.000 0.521 81 T N 0.755 115.303 114.554 -0.009 0.000 2.744 81 T HA 0.628 4.977 4.350 -0.001 0.000 0.291 81 T C 0.362 175.083 174.700 0.035 0.000 0.957 81 T CA -0.002 62.057 62.100 -0.069 0.000 1.002 81 T CB 1.435 70.249 68.868 -0.091 0.000 0.919 81 T HN 0.330 nan 8.240 nan 0.000 0.468 82 I N 3.200 123.710 120.570 -0.100 0.000 2.436 82 I HA 0.522 4.692 4.170 -0.001 0.000 0.289 82 I C -0.710 175.397 176.117 -0.018 0.000 1.010 82 I CA -0.982 60.292 61.300 -0.042 0.000 1.098 82 I CB 2.007 39.975 38.000 -0.054 0.000 1.266 82 I HN 0.274 nan 8.210 nan 0.000 0.434 83 V N 5.050 125.023 119.914 0.098 0.000 2.524 83 V HA 0.269 4.389 4.120 -0.001 0.000 0.297 83 V C -0.037 176.159 176.094 0.170 0.000 1.035 83 V CA -0.750 61.687 62.300 0.229 0.000 0.867 83 V CB 1.724 33.768 31.823 0.369 0.000 1.004 83 V HN 0.674 nan 8.190 nan 0.000 0.426 84 E N 3.305 123.612 120.200 0.179 0.000 2.299 84 E HA 0.298 4.648 4.350 -0.001 0.000 0.272 84 E C -1.142 175.548 176.600 0.151 0.000 1.043 84 E CA 0.220 56.720 56.400 0.167 0.000 0.895 84 E CB 1.606 31.419 29.700 0.188 0.000 1.011 84 E HN 0.597 nan 8.360 nan 0.000 0.432 85 V N 6.262 126.255 119.914 0.131 0.000 2.532 85 V HA 0.228 4.347 4.120 -0.001 0.000 0.294 85 V C -0.468 175.685 176.094 0.099 0.000 1.036 85 V CA -0.524 61.843 62.300 0.111 0.000 0.876 85 V CB 1.182 33.072 31.823 0.112 0.000 1.012 85 V HN 0.893 nan 8.190 nan 0.000 0.432 86 N N 4.810 123.561 118.700 0.084 0.000 2.738 86 N HA -0.139 4.600 4.740 -0.001 0.000 0.249 86 N C 1.069 176.635 175.510 0.093 0.000 1.047 86 N CA 1.874 54.969 53.050 0.074 0.000 0.707 86 N CB -1.116 37.416 38.487 0.074 0.000 0.937 86 N HN 2.257 nan 8.380 nan 0.000 0.545 87 G N -1.563 107.312 108.800 0.126 0.000 2.245 87 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.264 87 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.264 87 G C 0.130 175.194 174.900 0.273 0.000 0.985 87 G CA 0.966 46.216 45.100 0.250 0.000 0.625 87 G HN 0.591 nan 8.290 nan 0.000 0.536 88 K N -0.265 120.228 120.400 0.155 0.000 2.095 88 K HA 0.636 4.955 4.320 -0.001 0.000 0.252 88 K C -0.419 176.219 176.600 0.064 0.000 0.977 88 K CA -0.805 55.528 56.287 0.077 0.000 0.900 88 K CB 2.201 34.731 32.500 0.050 0.000 1.060 88 K HN 0.170 nan 8.250 nan 0.000 0.449 89 L N 2.628 123.851 121.223 0.000 0.000 2.283 89 L HA 0.230 4.569 4.340 -0.001 0.000 0.281 89 L C -1.198 175.639 176.870 -0.055 0.000 1.033 89 L CA -0.722 54.107 54.840 -0.018 0.000 0.848 89 L CB 0.918 42.945 42.059 -0.053 0.000 1.226 89 L HN 0.218 nan 8.230 nan 0.000 0.429 90 V N 5.581 125.461 119.914 -0.057 0.000 2.350 90 V HA 0.379 4.499 4.120 -0.001 0.000 0.276 90 V C -0.016 175.919 176.094 -0.266 0.000 1.028 90 V CA -0.377 61.822 62.300 -0.168 0.000 0.860 90 V CB 1.332 33.088 31.823 -0.111 0.000 0.990 90 V HN 0.837 nan 8.190 nan 0.000 0.453 91 Q N 4.280 123.831 119.800 -0.415 0.000 2.528 91 Q HA 0.717 5.057 4.340 -0.001 0.000 0.289 91 Q C -2.007 173.598 176.000 -0.658 0.000 1.091 91 Q CA -0.817 54.756 55.803 -0.382 0.000 0.797 91 Q CB 2.576 31.222 28.738 -0.152 0.000 1.466 91 Q HN 0.463 nan 8.270 nan 0.000 0.436 92 F N 1.091 121.026 119.950 -0.025 0.000 2.610 92 F HA 0.252 4.778 4.527 -0.001 0.000 0.355 92 F C 0.917 176.699 175.800 -0.030 0.000 1.140 92 F CA -0.603 57.385 58.000 -0.019 0.000 1.037 92 F CB 2.140 41.132 39.000 -0.014 0.000 1.287 92 F HN 0.802 nan 8.300 nan 0.000 0.457 93 T N -0.712 113.896 114.554 0.090 0.000 2.951 93 T HA 0.355 4.704 4.350 -0.001 0.000 0.268 93 T C 0.813 175.544 174.700 0.051 0.000 1.073 93 T CA 0.775 62.902 62.100 0.045 0.000 1.134 93 T CB 0.159 69.034 68.868 0.012 0.000 0.884 93 T HN 0.490 nan 8.240 nan 0.000 0.479 94 A N 0.857 123.723 122.820 0.076 0.000 2.387 94 A HA 0.607 4.927 4.320 -0.001 0.000 0.298 94 A C -1.151 176.469 177.584 0.060 0.000 1.165 94 A CA -0.917 51.151 52.037 0.052 0.000 0.814 94 A CB 0.816 19.839 19.000 0.037 0.000 1.357 94 A HN 0.187 nan 8.150 nan 0.000 0.443 95 D N 1.801 122.211 120.400 0.017 0.000 2.472 95 D HA 0.341 4.981 4.640 -0.001 0.000 0.248 95 D C -0.277 176.023 176.300 0.001 0.000 1.174 95 D CA 1.253 55.246 54.000 -0.012 0.000 0.883 95 D CB 0.405 41.189 40.800 -0.027 0.000 1.149 95 D HN 0.344 nan 8.370 nan 0.000 0.488 96 T N 1.404 115.941 114.554 -0.028 0.000 2.807 96 T HA 0.602 4.951 4.350 -0.001 0.000 0.279 96 T C 0.183 174.850 174.700 -0.055 0.000 0.993 96 T CA -0.776 61.326 62.100 0.002 0.000 0.970 96 T CB 1.645 70.582 68.868 0.115 0.000 0.950 96 T HN 0.360 nan 8.240 nan 0.000 0.441 97 A N 3.459 126.266 122.820 -0.022 0.000 2.498 97 A HA 0.523 4.842 4.320 -0.001 0.000 0.239 97 A C 0.135 177.692 177.584 -0.045 0.000 1.068 97 A CA -0.271 51.743 52.037 -0.039 0.000 0.766 97 A CB -0.277 18.709 19.000 -0.025 0.000 1.003 97 A HN 0.861 nan 8.150 nan 0.000 0.497 98 I N 1.631 122.159 120.570 -0.070 0.000 2.365 98 I HA 0.161 4.331 4.170 -0.001 0.000 0.291 98 I C 0.316 176.402 176.117 -0.052 0.000 1.004 98 I CA -0.101 61.157 61.300 -0.071 0.000 1.311 98 I CB 1.531 39.461 38.000 -0.117 0.000 1.401 98 I HN 0.559 nan 8.210 nan 0.000 0.491 99 T N 7.516 122.055 114.554 -0.025 0.000 2.752 99 T HA 0.294 4.644 4.350 -0.001 0.000 0.295 99 T C 0.235 174.918 174.700 -0.029 0.000 0.923 99 T CA -0.352 61.738 62.100 -0.016 0.000 1.112 99 T CB 0.141 69.017 68.868 0.013 0.000 0.884 99 T HN 0.288 nan 8.240 nan 0.000 0.525 100 M N 5.244 124.813 119.600 -0.052 0.000 2.314 100 M HA 0.401 4.880 4.480 -0.001 0.000 0.342 100 M C -1.721 174.530 176.300 -0.081 0.000 1.171 100 M CA -2.547 52.702 55.300 -0.085 0.000 1.098 100 M CB 0.599 33.123 32.600 -0.127 0.000 1.559 100 M HN 0.389 nan 8.290 nan 0.000 0.459 101 P HA 0.442 nan 4.420 nan 0.000 0.306 101 P C -1.116 176.108 177.300 -0.127 0.000 1.309 101 P CA -0.614 62.441 63.100 -0.074 0.000 0.759 101 P CB 0.269 31.956 31.700 -0.021 0.000 1.314 102 A N 0.166 122.939 122.820 -0.078 0.000 2.488 102 A HA 0.352 4.671 4.320 -0.001 0.000 0.249 102 A C 0.251 177.736 177.584 -0.164 0.000 1.083 102 A CA -0.183 51.797 52.037 -0.095 0.000 0.768 102 A CB -0.985 17.998 19.000 -0.029 0.000 1.017 102 A HN 0.419 nan 8.150 nan 0.000 0.496 103 L N 2.848 123.883 121.223 -0.313 0.000 2.295 103 L HA 0.479 4.818 4.340 -0.001 0.000 0.285 103 L C -0.089 176.596 176.870 -0.310 0.000 1.035 103 L CA -0.326 54.151 54.840 -0.605 0.000 0.806 103 L CB 1.740 43.011 42.059 -1.313 0.000 1.214 103 L HN 0.720 nan 8.230 nan 0.000 0.426 104 T N 1.140 115.695 114.554 0.002 0.000 2.812 104 T HA 0.547 4.896 4.350 -0.001 0.000 0.282 104 T C 0.170 175.089 174.700 0.363 0.000 0.990 104 T CA -0.673 61.545 62.100 0.197 0.000 0.960 104 T CB 1.786 70.750 68.868 0.160 0.000 0.948 104 T HN 0.680 nan 8.240 nan 0.000 0.438 105 A N 1.818 124.828 122.820 0.317 0.000 2.598 105 A HA 0.450 4.769 4.320 -0.001 0.000 0.239 105 A C 1.572 179.060 177.584 -0.160 0.000 1.032 105 A CA 0.600 52.680 52.037 0.071 0.000 0.760 105 A CB -1.030 17.935 19.000 -0.059 0.000 0.946 105 A HN 2.125 nan 8.150 nan 0.000 0.512 106 G N 2.376 110.977 108.800 -0.331 0.000 2.246 106 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.273 106 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.273 106 G C 0.189 175.091 174.900 0.003 0.000 1.055 106 G CA 0.517 45.438 45.100 -0.297 0.000 0.851 106 G HN 1.349 nan 8.290 nan 0.000 0.500 107 T N 0.601 115.123 114.554 -0.054 0.000 2.863 107 T HA 0.534 4.883 4.350 -0.001 0.000 0.285 107 T C -0.621 173.990 174.700 -0.149 0.000 1.009 107 T CA -0.683 61.376 62.100 -0.068 0.000 0.989 107 T CB 1.911 70.721 68.868 -0.097 0.000 1.004 107 T HN 0.180 nan 8.240 nan 0.000 0.455 108 D N 1.471 121.799 120.400 -0.119 0.000 2.210 108 D HA 0.386 5.025 4.640 -0.001 0.000 0.249 108 D C -0.821 175.318 176.300 -0.269 0.000 1.062 108 D CA 0.035 54.055 54.000 0.034 0.000 0.891 108 D CB 1.241 42.169 40.800 0.213 0.000 1.186 108 D HN 0.425 nan 8.370 nan 0.000 0.432 109 Y N -0.125 120.116 120.300 -0.100 0.000 2.499 109 Y HA 0.514 5.063 4.550 -0.001 0.000 0.347 109 Y C 0.282 175.783 175.900 -0.666 0.000 0.987 109 Y CA -1.086 56.724 58.100 -0.484 0.000 1.044 109 Y CB 1.849 39.760 38.460 -0.915 0.000 1.245 109 Y HN 0.362 nan 8.280 nan 0.000 0.461 110 A N 3.016 125.325 122.820 -0.851 0.000 2.312 110 A HA 0.796 5.115 4.320 -0.001 0.000 0.328 110 A C -0.893 176.310 177.584 -0.636 0.000 1.158 110 A CA -0.616 50.868 52.037 -0.923 0.000 0.821 110 A CB 0.391 18.580 19.000 -1.352 0.000 1.170 110 A HN 0.731 nan 8.150 nan 0.000 0.490 111 I N 1.234 121.394 120.570 -0.684 0.000 2.412 111 I HA 0.408 4.578 4.170 -0.001 0.000 0.296 111 I C -1.220 174.559 176.117 -0.563 0.000 0.987 111 I CA -0.311 60.682 61.300 -0.511 0.000 1.180 111 I CB 1.366 38.965 38.000 -0.668 0.000 1.340 111 I HN 0.631 nan 8.210 nan 0.000 0.455 112 Y N 4.268 124.471 120.300 -0.162 0.000 2.425 112 Y HA 0.516 5.065 4.550 -0.001 0.000 0.344 112 Y C -0.336 175.533 175.900 -0.051 0.000 0.969 112 Y CA -0.970 57.064 58.100 -0.111 0.000 1.052 112 Y CB 2.003 40.367 38.460 -0.160 0.000 1.215 112 Y HN 0.103 nan 8.280 nan 0.000 0.451 113 V N 3.424 123.443 119.914 0.175 0.000 2.370 113 V HA 0.318 4.437 4.120 -0.001 0.000 0.279 113 V C -0.181 175.983 176.094 0.116 0.000 1.029 113 V CA -0.776 61.646 62.300 0.204 0.000 0.870 113 V CB 0.466 32.484 31.823 0.324 0.000 0.984 113 V HN 0.909 nan 8.190 nan 0.000 0.451 114 C N 3.365 122.681 119.300 0.027 0.000 2.325 114 C HA 0.328 4.787 4.460 -0.001 0.000 0.370 114 C C 1.696 176.708 174.990 0.037 0.000 1.217 114 C CA -0.492 58.488 59.018 -0.064 0.000 2.254 114 C CB 1.155 28.690 27.740 -0.342 0.000 2.282 114 C HN 0.971 nan 8.230 nan 0.000 0.564 115 D N 0.376 120.816 120.400 0.066 0.000 2.348 115 D HA -0.121 4.519 4.640 -0.001 0.000 0.216 115 D C 0.698 177.039 176.300 0.069 0.000 0.970 115 D CA 0.890 54.935 54.000 0.075 0.000 0.889 115 D CB -0.545 40.308 40.800 0.087 0.000 0.912 115 D HN 0.732 nan 8.370 nan 0.000 0.524 116 D N -1.076 119.382 120.400 0.096 0.000 2.319 116 D HA 0.205 4.845 4.640 -0.001 0.000 0.230 116 D C 1.660 177.991 176.300 0.051 0.000 1.094 116 D CA 0.251 54.302 54.000 0.085 0.000 0.856 116 D CB -0.229 40.653 40.800 0.136 0.000 0.915 116 D HN 0.279 nan 8.370 nan 0.000 0.517 117 G N -0.008 108.806 108.800 0.023 0.000 2.179 117 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.260 117 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.260 117 G C 0.500 175.438 174.900 0.064 0.000 0.977 117 G CA 0.565 45.647 45.100 -0.030 0.000 0.641 117 G HN 0.804 nan 8.290 nan 0.000 0.533 118 T N -2.310 112.313 114.554 0.115 0.000 2.918 118 T HA 0.716 5.066 4.350 -0.001 0.000 0.283 118 T C -0.039 174.776 174.700 0.192 0.000 1.001 118 T CA -0.182 62.014 62.100 0.160 0.000 1.041 118 T CB 2.705 71.637 68.868 0.108 0.000 1.028 118 T HN 1.411 nan 8.240 nan 0.000 0.511 119 V N 2.843 122.861 119.914 0.173 0.000 2.656 119 V HA 0.866 4.986 4.120 -0.001 0.000 0.307 119 V C -0.948 175.159 176.094 0.021 0.000 1.051 119 V CA -0.907 61.450 62.300 0.095 0.000 0.893 119 V CB 1.476 33.303 31.823 0.007 0.000 0.999 119 V HN 1.280 nan 8.190 nan 0.000 0.426 120 R N 5.192 125.695 120.500 0.005 0.000 2.663 120 R HA 0.887 5.226 4.340 -0.001 0.000 0.267 120 R C -1.265 175.053 176.300 0.030 0.000 1.038 120 R CA -0.499 55.603 56.100 0.003 0.000 0.886 120 R CB 1.786 32.084 30.300 -0.003 0.000 1.249 120 R HN 0.915 nan 8.270 nan 0.000 0.463 121 A N 1.061 123.892 122.820 0.018 0.000 2.311 121 A HA 0.732 5.051 4.320 -0.001 0.000 0.334 121 A C -1.175 176.447 177.584 0.064 0.000 1.139 121 A CA -0.445 51.605 52.037 0.021 0.000 0.830 121 A CB 1.496 20.517 19.000 0.036 0.000 1.234 121 A HN 0.835 nan 8.150 nan 0.000 0.483 122 D N -1.607 118.854 120.400 0.101 0.000 2.706 122 D HA 0.328 4.967 4.640 -0.001 0.000 0.225 122 D C 0.796 177.176 176.300 0.133 0.000 1.241 122 D CA 0.343 54.436 54.000 0.155 0.000 0.784 122 D CB 1.556 42.425 40.800 0.115 0.000 1.521 122 D HN 0.438 nan 8.370 nan 0.000 0.461 123 S N 2.220 118.022 115.700 0.169 0.000 2.474 123 S HA -0.079 4.390 4.470 -0.001 0.000 0.235 123 S C 0.812 175.459 174.600 0.077 0.000 0.997 123 S CA 0.227 58.396 58.200 -0.053 0.000 0.949 123 S CB -0.130 63.042 63.200 -0.047 0.000 0.766 123 S HN 0.450 nan 8.310 nan 0.000 0.517 124 N N 0.316 119.069 118.700 0.088 0.000 2.444 124 N HA 0.209 4.949 4.740 -0.001 0.000 0.271 124 N C -0.940 174.674 175.510 0.172 0.000 1.069 124 N CA -0.259 52.887 53.050 0.159 0.000 0.965 124 N CB 0.549 39.095 38.487 0.097 0.000 1.092 124 N HN 0.194 nan 8.380 nan 0.000 0.476 125 F N 1.244 121.282 119.950 0.146 0.000 2.693 125 F HA 0.204 4.731 4.527 -0.001 0.000 0.303 125 F C 1.971 177.906 175.800 0.225 0.000 1.097 125 F CA -0.095 58.014 58.000 0.182 0.000 1.330 125 F CB 0.493 39.549 39.000 0.093 0.000 1.067 125 F HN 0.436 nan 8.300 nan 0.000 0.565 126 S N -0.427 115.462 115.700 0.316 0.000 2.452 126 S HA 0.575 5.044 4.470 -0.001 0.000 0.225 126 S C 0.645 175.360 174.600 0.192 0.000 1.057 126 S CA 0.482 58.819 58.200 0.229 0.000 0.949 126 S CB 0.251 63.535 63.200 0.141 0.000 0.836 126 S HN 0.131 nan 8.310 nan 0.000 0.518 127 A N 1.456 124.301 122.820 0.041 0.000 2.594 127 A HA 0.667 4.987 4.320 -0.001 0.000 0.296 127 A C -3.167 174.165 177.584 -0.421 0.000 1.061 127 A CA -1.384 50.465 52.037 -0.314 0.000 0.689 127 A CB 0.837 19.760 19.000 -0.129 0.000 1.280 127 A HN 0.067 nan 8.150 nan 0.000 0.406 128 P HA 0.287 nan 4.420 nan 0.000 0.276 128 P C 0.204 177.470 177.300 -0.057 0.000 1.252 128 P CA 0.025 62.914 63.100 -0.352 0.000 0.802 128 P CB 0.677 32.111 31.700 -0.442 0.000 1.035 129 T N 0.069 114.635 114.554 0.020 0.000 2.902 129 T HA 0.345 4.695 4.350 -0.001 0.000 0.301 129 T C 1.283 176.025 174.700 0.071 0.000 1.012 129 T CA 1.554 63.677 62.100 0.038 0.000 1.151 129 T CB -1.356 67.529 68.868 0.028 0.000 0.946 129 T HN 0.790 nan 8.240 nan 0.000 0.542 130 G N 3.153 111.929 108.800 -0.039 0.000 2.157 130 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.248 130 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.248 130 G C -0.189 174.413 174.900 -0.498 0.000 0.979 130 G CA 0.399 45.356 45.100 -0.240 0.000 0.650 130 G HN 0.766 nan 8.290 nan 0.000 0.529 131 Y N -0.517 119.732 120.300 -0.086 0.000 2.677 131 Y HA 0.699 5.249 4.550 -0.001 0.000 0.334 131 Y C 0.717 176.560 175.900 -0.095 0.000 1.154 131 Y CA -0.277 57.768 58.100 -0.092 0.000 1.070 131 Y CB 1.485 39.866 38.460 -0.132 0.000 1.294 131 Y HN 0.361 nan 8.280 nan 0.000 0.475 132 T N -3.147 111.473 114.554 0.109 0.000 2.938 132 T HA 0.294 4.643 4.350 -0.001 0.000 0.285 132 T C 0.836 175.556 174.700 0.033 0.000 1.028 132 T CA -0.159 61.968 62.100 0.045 0.000 1.005 132 T CB 1.246 70.139 68.868 0.041 0.000 1.157 132 T HN 0.679 nan 8.240 nan 0.000 0.550 133 S N -0.694 115.029 115.700 0.038 0.000 2.515 133 S HA -0.039 4.430 4.470 -0.001 0.000 0.231 133 S C 1.552 176.197 174.600 0.075 0.000 0.987 133 S CA 0.867 59.106 58.200 0.066 0.000 0.936 133 S CB -1.080 62.171 63.200 0.086 0.000 0.766 133 S HN 0.760 nan 8.310 nan 0.000 0.528 134 T N 2.446 117.038 114.554 0.064 0.000 2.901 134 T HA -0.005 4.345 4.350 -0.001 0.000 0.252 134 T C 2.081 176.827 174.700 0.076 0.000 1.035 134 T CA 1.595 63.734 62.100 0.065 0.000 1.142 134 T CB -0.635 68.265 68.868 0.053 0.000 0.869 134 T HN 0.802 nan 8.240 nan 0.000 0.442 135 T N -0.185 114.423 114.554 0.090 0.000 3.148 135 T HA 0.536 4.885 4.350 -0.001 0.000 0.253 135 T C 0.437 175.191 174.700 0.090 0.000 1.134 135 T CA 0.055 62.228 62.100 0.122 0.000 1.051 135 T CB -0.081 68.901 68.868 0.189 0.000 0.959 135 T HN 0.302 nan 8.240 nan 0.000 0.525 136 A N 1.042 123.886 122.820 0.041 0.000 2.385 136 A HA 0.690 5.009 4.320 -0.001 0.000 0.290 136 A C -0.371 177.304 177.584 0.152 0.000 1.094 136 A CA -0.970 51.051 52.037 -0.026 0.000 0.729 136 A CB 1.147 19.968 19.000 -0.298 0.000 1.194 136 A HN 0.347 nan 8.150 nan 0.000 0.442 137 R N 2.194 122.808 120.500 0.190 0.000 2.221 137 R HA 0.293 4.632 4.340 -0.001 0.000 0.327 137 R C -0.187 176.221 176.300 0.180 0.000 1.033 137 R CA -0.438 55.773 56.100 0.185 0.000 0.887 137 R CB 0.677 31.053 30.300 0.125 0.000 1.057 137 R HN 0.708 nan 8.270 nan 0.000 0.455 138 K N 3.892 124.348 120.400 0.093 0.000 2.363 138 K HA 0.048 4.368 4.320 -0.001 0.000 0.289 138 K C 0.640 177.110 176.600 -0.217 0.000 1.063 138 K CA -0.129 55.982 56.287 -0.292 0.000 0.967 138 K CB 0.658 33.033 32.500 -0.207 0.000 0.987 138 K HN 0.551 nan 8.250 nan 0.000 0.473 139 V N 0.764 120.503 119.914 -0.291 0.000 3.477 139 V HA 0.490 4.609 4.120 -0.001 0.000 0.297 139 V C 0.565 176.452 176.094 -0.345 0.000 1.433 139 V CA 0.459 62.573 62.300 -0.309 0.000 1.052 139 V CB 0.061 31.796 31.823 -0.147 0.000 0.895 139 V HN 0.844 nan 8.190 nan 0.000 0.438 140 G N -1.168 107.261 108.800 -0.618 0.000 2.392 140 G HA2 0.652 4.611 3.960 -0.001 0.000 0.260 140 G HA3 0.652 4.611 3.960 -0.001 0.000 0.260 140 G C -0.367 173.668 174.900 -1.442 0.000 1.226 140 G CA 0.295 44.645 45.100 -1.251 0.000 0.913 140 G HN 1.402 nan 8.290 nan 0.000 0.483 141 G N -1.843 106.159 108.800 -1.331 0.000 2.315 141 G HA2 0.767 4.727 3.960 -0.001 0.000 0.294 141 G HA3 0.767 4.727 3.960 -0.001 0.000 0.294 141 G C -1.263 173.630 174.900 -0.012 0.000 1.300 141 G CA 0.440 45.206 45.100 -0.556 0.000 0.843 141 G HN 2.046 nan 8.290 nan 0.000 0.527 142 F N -2.337 117.757 119.950 0.241 0.000 2.779 142 F HA 0.830 5.357 4.527 -0.001 0.000 0.316 142 F C -1.129 174.976 175.800 0.507 0.000 1.164 142 F CA -1.419 56.808 58.000 0.379 0.000 0.924 142 F CB 1.444 40.566 39.000 0.205 0.000 1.348 142 F HN 0.756 nan 8.300 nan 0.000 0.467 143 H N 0.107 119.550 119.070 0.620 0.000 2.459 143 H HA 0.421 4.976 4.556 -0.001 0.000 0.332 143 H C -1.917 173.795 175.328 0.639 0.000 1.094 143 H CA -0.890 55.460 56.048 0.504 0.000 1.224 143 H CB 1.290 31.283 29.762 0.384 0.000 1.449 143 H HN 0.691 nan 8.280 nan 0.000 0.484 144 Y N 4.680 124.990 120.300 0.016 0.000 2.595 144 Y HA 0.515 5.064 4.550 -0.001 0.000 0.336 144 Y C -0.442 175.332 175.900 -0.211 0.000 0.996 144 Y CA -0.692 57.458 58.100 0.084 0.000 1.260 144 Y CB -0.261 38.348 38.460 0.249 0.000 1.108 144 Y HN 0.841 nan 8.280 nan 0.000 0.509 145 A N 7.781 130.486 122.820 -0.191 0.000 2.332 145 A HA 0.368 4.688 4.320 -0.001 0.000 0.258 145 A C -1.694 175.766 177.584 -0.206 0.000 1.087 145 A CA -1.310 50.725 52.037 -0.005 0.000 0.802 145 A CB 0.107 19.235 19.000 0.213 0.000 1.042 145 A HN 0.657 nan 8.150 nan 0.000 0.489 146 P HA 0.106 nan 4.420 nan 0.000 0.237 146 P C 0.546 177.983 177.300 0.227 0.000 1.178 146 P CA 1.395 64.416 63.100 -0.131 0.000 0.766 146 P CB 0.228 31.678 31.700 -0.416 0.000 0.876 147 G N -0.560 108.412 108.800 0.285 0.000 2.623 147 G HA2 0.401 4.361 3.960 -0.001 0.000 0.290 147 G HA3 0.401 4.361 3.960 -0.001 0.000 0.290 147 G C -1.060 173.912 174.900 0.119 0.000 1.437 147 G CA -0.316 44.940 45.100 0.259 0.000 0.798 147 G HN 0.046 nan 8.290 nan 0.000 0.488 148 S N 0.274 115.993 115.700 0.031 0.000 2.593 148 S HA 0.334 4.803 4.470 -0.001 0.000 0.269 148 S C 0.313 174.923 174.600 0.017 0.000 1.334 148 S CA -0.568 57.632 58.200 0.001 0.000 1.015 148 S CB 0.693 63.870 63.200 -0.038 0.000 0.912 148 S HN 0.528 nan 8.310 nan 0.000 0.541 149 N N 1.130 119.841 118.700 0.019 0.000 2.453 149 N HA 0.358 5.097 4.740 -0.001 0.000 0.253 149 N C -0.059 175.414 175.510 -0.062 0.000 1.252 149 N CA 0.147 53.202 53.050 0.009 0.000 0.917 149 N CB 0.225 38.747 38.487 0.059 0.000 1.117 149 N HN 0.940 nan 8.380 nan 0.000 0.442 150 A N 0.611 123.361 122.820 -0.116 0.000 2.492 150 A HA 0.409 4.728 4.320 -0.001 0.000 0.254 150 A C 1.132 178.615 177.584 -0.167 0.000 1.091 150 A CA 0.046 51.983 52.037 -0.167 0.000 0.768 150 A CB -0.113 18.749 19.000 -0.230 0.000 1.028 150 A HN 0.754 nan 8.150 nan 0.000 0.498 151 A N 2.216 124.954 122.820 -0.137 0.000 2.067 151 A HA 0.447 4.766 4.320 -0.001 0.000 0.217 151 A C 1.449 178.962 177.584 -0.118 0.000 1.156 151 A CA 1.889 53.859 52.037 -0.110 0.000 0.683 151 A CB -0.252 18.696 19.000 -0.087 0.000 0.808 151 A HN 1.670 nan 8.150 nan 0.000 0.455 152 A N -1.514 121.212 122.820 -0.157 0.000 3.077 152 A HA 0.613 4.933 4.320 -0.001 0.000 0.179 152 A C -0.154 177.258 177.584 -0.287 0.000 0.929 152 A CA -0.033 51.906 52.037 -0.162 0.000 1.294 152 A CB 0.147 19.076 19.000 -0.118 0.000 1.984 152 A HN 0.115 nan 8.150 nan 0.000 0.732 153 Q N -0.445 119.195 119.800 -0.267 0.000 2.217 153 Q HA 0.561 4.900 4.340 -0.001 0.000 0.340 153 Q C -0.473 175.384 176.000 -0.240 0.000 0.893 153 Q CA 0.304 55.902 55.803 -0.341 0.000 1.142 153 Q CB 1.237 29.779 28.738 -0.327 0.000 1.288 153 Q HN 0.711 nan 8.270 nan 0.000 0.426 154 A N -0.010 122.676 122.820 -0.223 0.000 2.585 154 A HA 0.620 4.940 4.320 -0.001 0.000 0.281 154 A C 0.669 178.115 177.584 -0.230 0.000 0.945 154 A CA 0.097 52.012 52.037 -0.204 0.000 1.031 154 A CB 0.170 19.069 19.000 -0.167 0.000 1.221 154 A HN 0.477 nan 8.150 nan 0.000 0.496 155 G N -0.728 107.931 108.800 -0.236 0.000 2.645 155 G HA2 0.299 4.259 3.960 -0.001 0.000 0.239 155 G HA3 0.299 4.259 3.960 -0.001 0.000 0.239 155 G C 0.490 175.267 174.900 -0.205 0.000 1.331 155 G CA -0.219 44.744 45.100 -0.229 0.000 0.890 155 G HN 1.715 nan 8.290 nan 0.000 0.572 156 G N -0.815 107.860 108.800 -0.209 0.000 3.251 156 G HA2 0.799 4.759 3.960 -0.001 0.000 0.248 156 G HA3 0.799 4.759 3.960 -0.001 0.000 0.248 156 G C -0.084 174.667 174.900 -0.247 0.000 1.320 156 G CA 0.545 45.536 45.100 -0.183 0.000 0.982 156 G HN 1.619 nan 8.290 nan 0.000 0.575 157 N N -2.325 116.256 118.700 -0.198 0.000 2.776 157 N HA 0.456 5.196 4.740 -0.001 0.000 0.319 157 N C 0.321 175.705 175.510 -0.210 0.000 1.316 157 N CA 0.173 53.099 53.050 -0.206 0.000 0.890 157 N CB 0.727 39.142 38.487 -0.120 0.000 1.165 157 N HN 0.450 nan 8.380 nan 0.000 0.596 158 T N -4.778 109.710 114.554 -0.110 0.000 3.215 158 T HA 0.264 4.613 4.350 -0.001 0.000 0.271 158 T C -0.366 174.393 174.700 0.098 0.000 1.012 158 T CA -0.475 61.663 62.100 0.062 0.000 0.899 158 T CB -1.143 67.778 68.868 0.088 0.000 1.089 158 T HN 0.415 nan 8.240 nan 0.000 0.552 159 T N 3.460 118.033 114.554 0.033 0.000 2.747 159 T HA 0.618 4.968 4.350 -0.001 0.000 0.301 159 T C 0.656 175.343 174.700 -0.022 0.000 0.952 159 T CA -0.456 61.653 62.100 0.015 0.000 0.983 159 T CB 0.443 69.306 68.868 -0.008 0.000 0.930 159 T HN 0.615 nan 8.240 nan 0.000 0.494 160 A N 4.872 127.664 122.820 -0.047 0.000 2.540 160 A HA 0.471 4.790 4.320 -0.001 0.000 0.239 160 A C 0.410 177.736 177.584 -0.429 0.000 1.061 160 A CA -0.071 51.808 52.037 -0.263 0.000 0.758 160 A CB 0.100 18.978 19.000 -0.202 0.000 0.991 160 A HN 0.882 nan 8.150 nan 0.000 0.502 161 Q N 1.199 120.565 119.800 -0.724 0.000 2.702 161 Q HA 0.496 4.836 4.340 -0.001 0.000 0.289 161 Q C -1.426 174.380 176.000 -0.323 0.000 0.923 161 Q CA -0.956 54.584 55.803 -0.439 0.000 0.787 161 Q CB 0.621 29.274 28.738 -0.141 0.000 1.476 161 Q HN 0.526 nan 8.270 nan 0.000 0.402 162 I N 2.321 122.891 120.570 -0.001 0.000 2.598 162 I HA 0.013 4.182 4.170 -0.001 0.000 0.284 162 I C 0.189 176.340 176.117 0.055 0.000 1.140 162 I CA -0.086 61.271 61.300 0.095 0.000 1.420 162 I CB 0.167 38.099 38.000 -0.113 0.000 1.387 162 I HN 0.528 nan 8.210 nan 0.000 0.553 163 N N 6.394 125.200 118.700 0.176 0.000 2.401 163 N HA -0.012 4.727 4.740 -0.001 0.000 0.255 163 N C 1.094 176.686 175.510 0.137 0.000 1.110 163 N CA -0.227 52.929 53.050 0.176 0.000 0.949 163 N CB 0.736 39.402 38.487 0.298 0.000 1.110 163 N HN 0.639 nan 8.380 nan 0.000 0.490 164 E N 3.060 123.233 120.200 -0.044 0.000 2.118 164 E HA -0.256 4.093 4.350 -0.001 0.000 0.195 164 E C 0.390 176.947 176.600 -0.071 0.000 0.992 164 E CA 1.466 57.775 56.400 -0.151 0.000 0.804 164 E CB -0.426 29.052 29.700 -0.369 0.000 0.741 164 E HN 0.628 nan 8.360 nan 0.000 0.458 165 Y N 1.727 122.140 120.300 0.189 0.000 2.561 165 Y HA 0.003 4.552 4.550 -0.001 0.000 0.291 165 Y C 2.552 178.608 175.900 0.260 0.000 1.141 165 Y CA 0.859 59.066 58.100 0.178 0.000 1.303 165 Y CB -0.018 38.549 38.460 0.178 0.000 1.015 165 Y HN 0.223 nan 8.280 nan 0.000 0.547 166 S N -0.715 115.279 115.700 0.489 0.000 2.603 166 S HA 0.059 4.528 4.470 -0.001 0.000 0.220 166 S C 0.493 175.556 174.600 0.772 0.000 0.967 166 S CA -0.194 58.391 58.200 0.641 0.000 0.920 166 S CB -0.755 62.789 63.200 0.575 0.000 0.773 166 S HN 0.258 nan 8.310 nan 0.000 0.529 167 L N 4.017 125.619 121.223 0.631 0.000 2.477 167 L HA 0.271 4.610 4.340 -0.001 0.000 0.272 167 L C 0.262 177.643 176.870 0.852 0.000 1.157 167 L CA -0.340 54.867 54.840 0.611 0.000 0.889 167 L CB 0.162 42.473 42.059 0.419 0.000 1.158 167 L HN 0.557 nan 8.230 nan 0.000 0.473 168 W N 3.547 125.215 121.300 0.614 0.000 2.864 168 W HA 0.634 5.294 4.660 -0.001 0.000 0.343 168 W C -1.206 175.639 176.519 0.543 0.000 1.109 168 W CA -1.248 56.444 57.345 0.578 0.000 1.192 168 W CB 1.158 30.749 29.460 0.218 0.000 1.426 168 W HN 0.555 nan 8.180 nan 0.000 0.529 169 D N 0.296 121.025 120.400 0.547 0.000 2.533 169 D HA 0.389 5.029 4.640 -0.001 0.000 0.247 169 D C 1.236 177.766 176.300 0.382 0.000 1.056 169 D CA -0.865 53.266 54.000 0.219 0.000 1.054 169 D CB 1.491 42.368 40.800 0.128 0.000 1.400 169 D HN 0.389 nan 8.370 nan 0.000 0.533 170 I N -2.999 117.620 120.570 0.081 0.000 2.850 170 I HA -0.054 4.115 4.170 -0.001 0.000 0.266 170 I C 0.796 176.996 176.117 0.139 0.000 1.257 170 I CA 0.725 62.098 61.300 0.122 0.000 1.465 170 I CB -0.422 37.500 38.000 -0.130 0.000 1.091 170 I HN 0.196 nan 8.210 nan 0.000 0.467 171 K N 0.364 120.899 120.400 0.224 0.000 2.469 171 K HA 0.282 4.601 4.320 -0.001 0.000 0.204 171 K C -0.741 176.078 176.600 0.364 0.000 1.047 171 K CA -0.103 56.348 56.287 0.272 0.000 1.072 171 K CB 0.839 33.537 32.500 0.330 0.000 0.863 171 K HN 0.236 nan 8.250 nan 0.000 0.530 172 F N 2.413 122.516 119.950 0.255 0.000 3.228 172 F HA 0.261 4.787 4.527 -0.001 0.000 0.385 172 F C -1.290 174.806 175.800 0.494 0.000 1.247 172 F CA -0.572 57.642 58.000 0.357 0.000 1.211 172 F CB 0.765 39.990 39.000 0.375 0.000 1.719 172 F HN -0.078 nan 8.300 nan 0.000 0.630 173 R N 3.239 123.857 120.500 0.196 0.000 2.741 173 R HA 0.572 4.911 4.340 -0.001 0.000 0.276 173 R C -3.332 172.620 176.300 -0.579 0.000 1.028 173 R CA -2.264 53.772 56.100 -0.106 0.000 0.865 173 R CB 0.625 30.926 30.300 0.002 0.000 1.268 173 R HN 0.078 nan 8.270 nan 0.000 0.475 174 P HA -0.047 nan 4.420 nan 0.000 0.265 174 P C 0.074 177.133 177.300 -0.400 0.000 1.187 174 P CA 0.566 63.080 63.100 -0.977 0.000 0.766 174 P CB 0.743 31.914 31.700 -0.881 0.000 0.820 175 A N 3.629 126.341 122.820 -0.180 0.000 2.066 175 A HA 0.128 4.448 4.320 -0.001 0.000 0.218 175 A C 1.171 178.696 177.584 -0.098 0.000 1.157 175 A CA 1.057 53.037 52.037 -0.095 0.000 0.670 175 A CB -0.956 18.035 19.000 -0.014 0.000 0.804 175 A HN 0.638 nan 8.150 nan 0.000 0.453 176 A N -0.413 122.339 122.820 -0.114 0.000 2.511 176 A HA 0.347 4.666 4.320 -0.001 0.000 0.242 176 A C 1.213 178.717 177.584 -0.134 0.000 1.069 176 A CA 0.173 52.158 52.037 -0.086 0.000 0.763 176 A CB -0.051 18.908 19.000 -0.068 0.000 1.001 176 A HN 0.879 nan 8.150 nan 0.000 0.498 177 L N 1.347 122.523 121.223 -0.079 0.000 2.051 177 L HA -0.128 4.211 4.340 -0.001 0.000 0.214 177 L C 0.761 177.538 176.870 -0.154 0.000 1.076 177 L CA 2.391 57.178 54.840 -0.089 0.000 0.758 177 L CB -0.344 41.694 42.059 -0.036 0.000 0.890 177 L HN 0.756 nan 8.230 nan 0.000 0.433 178 D N -0.446 119.863 120.400 -0.151 0.000 2.359 178 D HA 0.220 4.860 4.640 -0.001 0.000 0.230 178 D C -1.838 174.260 176.300 -0.337 0.000 1.118 178 D CA -2.390 51.477 54.000 -0.221 0.000 0.844 178 D CB 1.359 42.079 40.800 -0.133 0.000 1.059 178 D HN 0.184 nan 8.370 nan 0.000 0.493 179 P HA 0.063 nan 4.420 nan 0.000 0.249 179 P C 0.099 177.064 177.300 -0.558 0.000 1.229 179 P CA -0.042 62.594 63.100 -0.773 0.000 0.788 179 P CB 0.468 31.258 31.700 -1.518 0.000 1.072 180 R N 0.207 120.488 120.500 -0.365 0.000 2.590 180 R HA 0.373 4.712 4.340 -0.001 0.000 0.274 180 R C 1.187 177.460 176.300 -0.045 0.000 1.061 180 R CA 0.747 56.757 56.100 -0.150 0.000 1.081 180 R CB -0.393 29.772 30.300 -0.225 0.000 0.984 180 R HN 0.119 nan 8.270 nan 0.000 0.448 181 G N 1.918 110.769 108.800 0.085 0.000 2.160 181 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.251 181 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.251 181 G C 0.004 174.902 174.900 -0.003 0.000 1.008 181 G CA 0.189 45.310 45.100 0.036 0.000 0.724 181 G HN 0.442 nan 8.290 nan 0.000 0.514 182 M N -0.450 119.200 119.600 0.084 0.000 2.664 182 M HA 0.675 5.155 4.480 -0.001 0.000 0.314 182 M C -0.022 176.537 176.300 0.432 0.000 1.200 182 M CA -0.630 54.789 55.300 0.198 0.000 0.916 182 M CB 2.498 35.201 32.600 0.172 0.000 1.717 182 M HN 0.149 nan 8.290 nan 0.000 0.470 183 T N 1.383 116.198 114.554 0.434 0.000 2.909 183 T HA 0.551 4.900 4.350 -0.001 0.000 0.299 183 T C -1.785 172.832 174.700 -0.139 0.000 1.073 183 T CA -0.674 61.616 62.100 0.317 0.000 0.999 183 T CB 1.353 70.345 68.868 0.206 0.000 1.098 183 T HN 0.511 nan 8.240 nan 0.000 0.477 184 L N 5.950 126.755 121.223 -0.697 0.000 2.278 184 L HA 0.564 4.904 4.340 -0.001 0.000 0.287 184 L C -0.652 175.567 176.870 -1.086 0.000 1.072 184 L CA -0.068 53.949 54.840 -1.372 0.000 0.819 184 L CB 0.552 41.708 42.059 -1.505 0.000 1.176 184 L HN 0.465 nan 8.230 nan 0.000 0.435 185 V N 7.113 126.175 119.914 -1.419 0.000 2.368 185 V HA 0.436 4.556 4.120 -0.001 0.000 0.266 185 V C 1.184 176.172 176.094 -1.844 0.000 1.045 185 V CA 0.057 61.165 62.300 -1.987 0.000 0.899 185 V CB 0.250 30.898 31.823 -1.957 0.000 1.006 185 V HN 1.086 nan 8.190 nan 0.000 0.470 186 A N 4.455 125.902 122.820 -2.288 0.000 2.798 186 A HA -0.115 4.205 4.320 -0.001 0.000 0.282 186 A C 1.859 179.063 177.584 -0.633 0.000 1.464 186 A CA 1.374 52.702 52.037 -1.181 0.000 0.844 186 A CB -1.680 16.863 19.000 -0.761 0.000 1.006 186 A HN 2.503 nan 8.150 nan 0.000 0.577 187 G N -3.375 105.024 108.800 -0.668 0.000 2.189 187 G HA2 0.029 3.989 3.960 -0.001 0.000 0.267 187 G HA3 0.029 3.989 3.960 -0.001 0.000 0.267 187 G C 1.235 175.853 174.900 -0.470 0.000 0.975 187 G CA 1.505 46.319 45.100 -0.477 0.000 0.644 187 G HN 2.358 nan 8.290 nan 0.000 0.537 188 A N -0.897 121.630 122.820 -0.487 0.000 1.993 188 A HA 0.763 5.083 4.320 -0.001 0.000 0.207 188 A C 0.621 178.199 177.584 -0.011 0.000 1.224 188 A CA 1.698 53.630 52.037 -0.174 0.000 0.749 188 A CB 0.259 19.240 19.000 -0.031 0.000 0.884 188 A HN 1.720 nan 8.150 nan 0.000 0.467 189 F N -5.496 114.256 119.950 -0.330 0.000 2.773 189 F HA 0.665 5.192 4.527 -0.001 0.000 0.314 189 F C -1.976 173.637 175.800 -0.312 0.000 1.160 189 F CA -2.129 55.776 58.000 -0.159 0.000 0.920 189 F CB 0.239 39.206 39.000 -0.056 0.000 1.323 189 F HN -0.021 nan 8.300 nan 0.000 0.457 190 W N 1.669 123.005 121.300 0.061 0.000 2.512 190 W HA 0.827 5.486 4.660 -0.001 0.000 0.335 190 W C -0.425 176.166 176.519 0.119 0.000 1.088 190 W CA -0.677 56.646 57.345 -0.036 0.000 1.236 190 W CB 1.913 31.383 29.460 0.016 0.000 1.307 190 W HN 0.803 nan 8.180 nan 0.000 0.567 191 A N 1.982 124.936 122.820 0.224 0.000 2.401 191 A HA 0.545 4.865 4.320 -0.001 0.000 0.310 191 A C -1.036 176.642 177.584 0.158 0.000 1.075 191 A CA -0.786 51.380 52.037 0.215 0.000 0.746 191 A CB 0.862 19.954 19.000 0.153 0.000 1.277 191 A HN 0.517 nan 8.150 nan 0.000 0.425 192 D N 1.365 121.841 120.400 0.126 0.000 2.458 192 D HA 0.156 4.795 4.640 -0.001 0.000 0.243 192 D C 1.225 177.524 176.300 -0.002 0.000 1.146 192 D CA 0.226 54.266 54.000 0.067 0.000 0.877 192 D CB 0.824 41.668 40.800 0.073 0.000 1.176 192 D HN 0.422 nan 8.370 nan 0.000 0.461 193 I N 1.730 122.223 120.570 -0.129 0.000 2.315 193 I HA -0.217 3.952 4.170 -0.001 0.000 0.248 193 I C 0.285 176.083 176.117 -0.531 0.000 1.117 193 I CA 1.128 62.191 61.300 -0.394 0.000 1.404 193 I CB 0.021 37.590 38.000 -0.718 0.000 1.071 193 I HN 0.323 nan 8.210 nan 0.000 0.419 194 Y N -0.279 120.042 120.300 0.035 0.000 2.468 194 Y HA 0.492 5.042 4.550 -0.001 0.000 0.342 194 Y C 0.085 176.020 175.900 0.059 0.000 1.021 194 Y CA -1.261 56.872 58.100 0.055 0.000 1.079 194 Y CB 0.766 39.254 38.460 0.047 0.000 1.226 194 Y HN -0.214 nan 8.280 nan 0.000 0.460 195 L N 2.711 124.071 121.223 0.229 0.000 2.499 195 L HA -0.020 4.319 4.340 -0.001 0.000 0.281 195 L C 0.093 177.058 176.870 0.158 0.000 1.234 195 L CA -0.260 54.676 54.840 0.161 0.000 0.839 195 L CB 0.132 42.271 42.059 0.133 0.000 1.104 195 L HN 0.491 nan 8.230 nan 0.000 0.500 196 L N 2.087 123.398 121.223 0.146 0.000 2.540 196 L HA 0.242 4.581 4.340 -0.001 0.000 0.276 196 L C 0.542 177.516 176.870 0.173 0.000 1.212 196 L CA 0.649 55.581 54.840 0.154 0.000 0.893 196 L CB 0.472 42.659 42.059 0.213 0.000 1.138 196 L HN 0.554 nan 8.230 nan 0.000 0.491 197 G N 3.600 112.484 108.800 0.141 0.000 2.437 197 G HA2 0.443 4.402 3.960 -0.001 0.000 0.319 197 G HA3 0.443 4.402 3.960 -0.001 0.000 0.319 197 G C 0.713 175.716 174.900 0.172 0.000 1.158 197 G CA -0.319 44.853 45.100 0.120 0.000 0.899 197 G HN 0.625 nan 8.290 nan 0.000 0.502 198 V N 1.084 121.073 119.914 0.124 0.000 2.287 198 V HA -0.159 3.960 4.120 -0.001 0.000 0.248 198 V C 1.402 177.520 176.094 0.040 0.000 1.053 198 V CA 1.376 63.744 62.300 0.114 0.000 1.027 198 V CB -0.284 31.574 31.823 0.059 0.000 0.646 198 V HN 0.630 nan 8.190 nan 0.000 0.447 199 N N 0.463 119.152 118.700 -0.019 0.000 3.052 199 N HA 0.063 4.802 4.740 -0.001 0.000 0.302 199 N C 0.934 176.367 175.510 -0.128 0.000 1.332 199 N CA 0.104 53.087 53.050 -0.112 0.000 1.129 199 N CB 0.134 38.576 38.487 -0.075 0.000 1.436 199 N HN 0.800 nan 8.380 nan 0.000 0.536 200 H N -1.606 117.461 119.070 -0.005 0.000 2.547 200 H HA 0.121 4.677 4.556 -0.001 0.000 0.272 200 H C 1.731 177.067 175.328 0.014 0.000 0.989 200 H CA 0.357 56.381 56.048 -0.040 0.000 1.214 200 H CB -0.021 29.702 29.762 -0.065 0.000 1.389 200 H HN 0.183 nan 8.280 nan 0.000 0.577 201 L N 0.615 121.689 121.223 -0.248 0.000 2.044 201 L HA -0.086 4.253 4.340 -0.001 0.000 0.205 201 L C 2.579 179.445 176.870 -0.006 0.000 1.075 201 L CA 1.696 56.509 54.840 -0.045 0.000 0.747 201 L CB -0.531 41.453 42.059 -0.126 0.000 0.903 201 L HN 0.576 nan 8.230 nan 0.000 0.435 202 T N -4.747 109.774 114.554 -0.055 0.000 2.978 202 T HA -0.054 4.295 4.350 -0.001 0.000 0.262 202 T C 1.300 175.979 174.700 -0.034 0.000 1.063 202 T CA 0.852 62.929 62.100 -0.038 0.000 1.140 202 T CB -0.135 68.703 68.868 -0.049 0.000 0.886 202 T HN 0.123 nan 8.240 nan 0.000 0.470 203 D N 1.238 121.615 120.400 -0.038 0.000 2.367 203 D HA 0.354 4.993 4.640 -0.001 0.000 0.207 203 D C 1.326 177.598 176.300 -0.048 0.000 1.034 203 D CA 0.931 54.906 54.000 -0.042 0.000 0.861 203 D CB 0.144 40.920 40.800 -0.039 0.000 0.943 203 D HN 0.710 nan 8.370 nan 0.000 0.515 204 G N 0.442 109.217 108.800 -0.042 0.000 2.829 204 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.628 204 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.628 204 G C 1.040 175.830 174.900 -0.183 0.000 1.412 204 G CA 0.215 45.240 45.100 -0.124 0.000 0.864 204 G HN 0.153 nan 8.290 nan 0.000 0.544 205 T N -2.948 111.399 114.554 -0.345 0.000 2.995 205 T HA 0.358 4.707 4.350 -0.001 0.000 0.269 205 T C 1.357 176.034 174.700 -0.039 0.000 1.091 205 T CA 1.833 63.791 62.100 -0.238 0.000 1.128 205 T CB 0.152 68.841 68.868 -0.299 0.000 0.891 205 T HN 1.766 nan 8.240 nan 0.000 0.492 206 S N 0.736 116.436 115.700 -0.000 0.000 2.653 206 S HA 0.564 5.033 4.470 -0.001 0.000 0.272 206 S C -0.929 173.785 174.600 0.190 0.000 1.221 206 S CA -0.878 57.407 58.200 0.142 0.000 1.149 206 S CB 0.393 63.665 63.200 0.120 0.000 1.029 206 S HN 0.520 nan 8.310 nan 0.000 0.481 207 K N 3.348 123.810 120.400 0.104 0.000 2.498 207 K HA 0.339 4.658 4.320 -0.001 0.000 0.254 207 K C -1.625 174.642 176.600 -0.555 0.000 0.933 207 K CA -0.822 55.407 56.287 -0.097 0.000 0.806 207 K CB 1.364 33.824 32.500 -0.066 0.000 1.301 207 K HN 0.569 nan 8.250 nan 0.000 0.432 208 Y N 3.761 123.536 120.300 -0.875 0.000 2.346 208 Y HA 0.132 4.682 4.550 -0.001 0.000 0.330 208 Y C 0.445 176.083 175.900 -0.437 0.000 1.178 208 Y CA 0.697 58.215 58.100 -0.969 0.000 1.331 208 Y CB 0.583 38.701 38.460 -0.570 0.000 1.253 208 Y HN 0.959 nan 8.280 nan 0.000 0.529 209 N N 2.198 120.295 118.700 -1.004 0.000 2.758 209 N HA -0.174 4.565 4.740 -0.001 0.000 0.248 209 N C -1.659 173.614 175.510 -0.395 0.000 1.076 209 N CA 1.045 53.609 53.050 -0.810 0.000 0.696 209 N CB -1.353 36.552 38.487 -0.970 0.000 0.979 209 N HN 0.665 nan 8.380 nan 0.000 0.550 210 V N -3.922 115.816 119.914 -0.292 0.000 3.074 210 V HA 0.742 4.862 4.120 -0.001 0.000 0.314 210 V C 0.850 176.878 176.094 -0.111 0.000 1.117 210 V CA -0.646 61.555 62.300 -0.165 0.000 1.014 210 V CB 1.795 33.547 31.823 -0.118 0.000 1.057 210 V HN 0.105 nan 8.190 nan 0.000 0.438 211 T N 3.636 118.150 114.554 -0.067 0.000 2.867 211 T HA 0.361 4.710 4.350 -0.001 0.000 0.297 211 T C 0.199 174.907 174.700 0.014 0.000 0.989 211 T CA 0.521 62.604 62.100 -0.029 0.000 1.159 211 T CB -0.329 68.530 68.868 -0.015 0.000 0.928 211 T HN 0.540 nan 8.240 nan 0.000 0.538 212 I N 2.834 123.423 120.570 0.032 0.000 2.496 212 I HA 0.299 4.468 4.170 -0.001 0.000 0.285 212 I C 0.954 177.155 176.117 0.140 0.000 1.080 212 I CA -0.535 60.817 61.300 0.086 0.000 1.404 212 I CB 0.654 38.702 38.000 0.079 0.000 1.403 212 I HN 0.628 nan 8.210 nan 0.000 0.539 213 A N 5.443 128.392 122.820 0.215 0.000 2.409 213 A HA 0.472 4.792 4.320 -0.001 0.000 0.262 213 A C -0.473 177.373 177.584 0.436 0.000 1.113 213 A CA -0.135 52.092 52.037 0.316 0.000 0.790 213 A CB 0.069 19.297 19.000 0.379 0.000 1.046 213 A HN 0.849 nan 8.150 nan 0.000 0.496 214 D N 0.044 120.693 120.400 0.415 0.000 2.946 214 D HA 0.432 5.071 4.640 -0.001 0.000 0.337 214 D C 0.954 177.480 176.300 0.377 0.000 1.332 214 D CA 0.077 54.330 54.000 0.420 0.000 0.935 214 D CB 0.056 40.997 40.800 0.234 0.000 1.440 214 D HN 0.335 nan 8.370 nan 0.000 0.540 215 G N -1.018 107.961 108.800 0.298 0.000 2.470 215 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.220 215 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.220 215 G C 0.907 175.918 174.900 0.185 0.000 1.121 215 G CA 0.854 46.105 45.100 0.252 0.000 0.766 215 G HN 0.321 nan 8.290 nan 0.000 0.553 216 S N -0.471 115.329 115.700 0.166 0.000 2.539 216 S HA 0.524 4.994 4.470 -0.001 0.000 0.221 216 S C 0.773 175.441 174.600 0.113 0.000 0.987 216 S CA 0.310 58.586 58.200 0.126 0.000 0.929 216 S CB 0.812 64.080 63.200 0.114 0.000 0.832 216 S HN 0.539 nan 8.310 nan 0.000 0.492 217 A N 2.321 125.223 122.820 0.136 0.000 3.127 217 A HA 0.572 4.892 4.320 -0.001 0.000 0.319 217 A C 0.208 177.876 177.584 0.140 0.000 1.104 217 A CA -0.714 51.393 52.037 0.116 0.000 0.802 217 A CB 0.192 19.253 19.000 0.102 0.000 1.193 217 A HN 0.251 nan 8.150 nan 0.000 0.479 218 S N 1.933 117.708 115.700 0.124 0.000 2.572 218 S HA 0.563 5.033 4.470 -0.001 0.000 0.279 218 S C -2.165 172.503 174.600 0.113 0.000 1.341 218 S CA -0.839 57.431 58.200 0.117 0.000 1.043 218 S CB 0.286 63.570 63.200 0.139 0.000 0.887 218 S HN 0.459 nan 8.310 nan 0.000 0.516 219 P HA 0.216 nan 4.420 nan 0.000 0.274 219 P C -0.520 176.898 177.300 0.197 0.000 1.246 219 P CA -0.598 62.620 63.100 0.198 0.000 0.795 219 P CB 0.401 32.205 31.700 0.174 0.000 1.006 220 K N 1.069 121.522 120.400 0.088 0.000 2.485 220 K HA 0.018 4.337 4.320 -0.001 0.000 0.277 220 K C 0.569 177.122 176.600 -0.078 0.000 0.990 220 K CA 0.188 56.414 56.287 -0.100 0.000 0.994 220 K CB 0.145 32.459 32.500 -0.310 0.000 0.906 220 K HN 0.434 nan 8.250 nan 0.000 0.488 221 K N 1.500 121.654 120.400 -0.409 0.000 2.412 221 K HA -0.023 4.296 4.320 -0.001 0.000 0.281 221 K C 0.076 176.619 176.600 -0.096 0.000 1.027 221 K CA 0.127 55.991 56.287 -0.704 0.000 0.989 221 K CB 0.530 32.654 32.500 -0.626 0.000 0.935 221 K HN 0.555 nan 8.250 nan 0.000 0.475 222 S N 2.689 118.499 115.700 0.183 0.000 2.537 222 S HA -0.031 4.438 4.470 -0.001 0.000 0.286 222 S C 1.166 175.883 174.600 0.195 0.000 1.299 222 S CA -0.004 58.450 58.200 0.424 0.000 1.067 222 S CB 0.604 64.181 63.200 0.630 0.000 0.864 222 S HN 0.724 nan 8.310 nan 0.000 0.494 223 T N 2.893 117.523 114.554 0.127 0.000 3.072 223 T HA 0.068 4.417 4.350 -0.001 0.000 0.266 223 T C 1.274 175.862 174.700 -0.186 0.000 1.127 223 T CA 0.644 62.726 62.100 -0.031 0.000 1.107 223 T CB -0.166 68.695 68.868 -0.011 0.000 0.910 223 T HN 0.709 nan 8.240 nan 0.000 0.513 224 K N 0.133 120.311 120.400 -0.371 0.000 2.418 224 K HA 0.182 4.501 4.320 -0.001 0.000 0.195 224 K C -0.263 175.867 176.600 -0.784 0.000 1.035 224 K CA 0.505 56.410 56.287 -0.638 0.000 1.003 224 K CB 0.131 32.079 32.500 -0.920 0.000 0.793 224 K HN 0.419 nan 8.250 nan 0.000 0.494 225 F N 0.036 119.950 119.950 -0.061 0.000 2.679 225 F HA 0.285 4.811 4.527 -0.001 0.000 0.354 225 F C 0.874 176.670 175.800 -0.006 0.000 1.423 225 F CA -0.535 57.458 58.000 -0.011 0.000 1.141 225 F CB 1.275 40.298 39.000 0.039 0.000 1.168 225 F HN 0.083 nan 8.300 nan 0.000 0.530 226 G N -0.228 108.605 108.800 0.055 0.000 2.195 226 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.246 226 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.246 226 G C 0.730 175.627 174.900 -0.005 0.000 0.984 226 G CA -0.315 44.801 45.100 0.026 0.000 0.633 226 G HN 0.866 nan 8.290 nan 0.000 0.525 227 G N 0.423 109.218 108.800 -0.009 0.000 2.527 227 G HA2 0.467 4.426 3.960 -0.001 0.000 0.248 227 G HA3 0.467 4.426 3.960 -0.001 0.000 0.248 227 G C 0.608 175.481 174.900 -0.045 0.000 1.231 227 G CA 0.697 45.768 45.100 -0.049 0.000 0.838 227 G HN 0.577 nan 8.290 nan 0.000 0.570 228 D N -1.029 119.339 120.400 -0.053 0.000 2.398 228 D HA 0.217 4.857 4.640 -0.001 0.000 0.210 228 D C 1.545 177.818 176.300 -0.044 0.000 1.094 228 D CA 0.610 54.583 54.000 -0.045 0.000 0.839 228 D CB 0.191 40.966 40.800 -0.041 0.000 0.963 228 D HN 0.991 nan 8.370 nan 0.000 0.506 229 G N -0.193 108.576 108.800 -0.052 0.000 2.254 229 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.225 229 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.225 229 G C 1.326 176.182 174.900 -0.072 0.000 1.003 229 G CA 0.420 45.486 45.100 -0.056 0.000 0.622 229 G HN 0.368 nan 8.290 nan 0.000 0.507 230 S N 0.459 116.119 115.700 -0.067 0.000 2.460 230 S HA 0.597 5.067 4.470 -0.001 0.000 0.226 230 S C 1.490 176.043 174.600 -0.077 0.000 1.057 230 S CA 0.992 59.153 58.200 -0.065 0.000 0.948 230 S CB 0.126 63.297 63.200 -0.048 0.000 0.822 230 S HN 1.678 nan 8.310 nan 0.000 0.512 231 A N 1.851 124.619 122.820 -0.086 0.000 2.498 231 A HA 0.629 4.948 4.320 -0.001 0.000 0.239 231 A C 0.362 177.855 177.584 -0.151 0.000 1.068 231 A CA 0.072 52.048 52.037 -0.102 0.000 0.766 231 A CB -0.132 18.806 19.000 -0.103 0.000 1.003 231 A HN 0.520 nan 8.150 nan 0.000 0.497 232 A N 1.570 124.312 122.820 -0.129 0.000 2.288 232 A HA 0.703 5.022 4.320 -0.001 0.000 0.328 232 A C -0.582 176.899 177.584 -0.172 0.000 1.123 232 A CA -0.607 51.341 52.037 -0.149 0.000 0.861 232 A CB 0.233 19.211 19.000 -0.036 0.000 1.272 232 A HN 0.719 nan 8.150 nan 0.000 0.490 233 Y N 0.478 120.776 120.300 -0.003 0.000 2.426 233 Y HA 0.133 4.682 4.550 -0.001 0.000 0.344 233 Y C 2.066 177.970 175.900 0.006 0.000 1.256 233 Y CA 0.930 59.026 58.100 -0.008 0.000 1.451 233 Y CB 0.588 39.022 38.460 -0.043 0.000 1.342 233 Y HN 0.736 nan 8.280 nan 0.000 0.600 234 S N -1.071 114.739 115.700 0.183 0.000 2.453 234 S HA -0.033 4.436 4.470 -0.001 0.000 0.231 234 S C -0.011 174.665 174.600 0.126 0.000 1.005 234 S CA 1.001 59.273 58.200 0.119 0.000 0.949 234 S CB -0.413 62.843 63.200 0.093 0.000 0.774 234 S HN 0.799 nan 8.310 nan 0.000 0.510 235 D N -1.071 119.418 120.400 0.149 0.000 2.759 235 D HA 0.435 5.075 4.640 -0.001 0.000 0.321 235 D C 0.030 176.410 176.300 0.134 0.000 1.267 235 D CA -0.452 53.634 54.000 0.143 0.000 0.933 235 D CB 0.609 41.493 40.800 0.139 0.000 1.431 235 D HN 0.015 nan 8.370 nan 0.000 0.504 236 G N -0.707 108.226 108.800 0.221 0.000 3.814 236 G HA2 0.522 4.481 3.960 -0.001 0.000 0.293 236 G HA3 0.522 4.481 3.960 -0.001 0.000 0.293 236 G C 0.442 175.666 174.900 0.541 0.000 1.243 236 G CA 0.041 45.374 45.100 0.389 0.000 1.053 236 G HN 0.686 nan 8.290 nan 0.000 0.562 237 A N -0.274 122.704 122.820 0.263 0.000 2.520 237 A HA 0.197 4.516 4.320 -0.001 0.000 0.235 237 A C 1.079 178.630 177.584 -0.055 0.000 1.065 237 A CA -0.069 52.078 52.037 0.182 0.000 0.764 237 A CB 0.257 19.359 19.000 0.171 0.000 1.002 237 A HN 0.656 nan 8.150 nan 0.000 0.502 238 W N 2.016 122.703 121.300 -1.022 0.000 2.290 238 W HA -0.333 4.327 4.660 -0.001 0.000 0.311 238 W C 1.267 177.347 176.519 -0.732 0.000 1.238 238 W CA 2.497 58.832 57.345 -1.683 0.000 1.255 238 W CB -0.448 27.750 29.460 -2.103 0.000 1.145 238 W HN 0.815 nan 8.180 nan 0.000 0.506 239 Y N 0.858 121.091 120.300 -0.113 0.000 2.151 239 Y HA -0.333 4.216 4.550 -0.001 0.000 0.284 239 Y C 2.491 178.104 175.900 -0.479 0.000 1.166 239 Y CA 2.127 60.122 58.100 -0.176 0.000 1.163 239 Y CB -1.419 37.016 38.460 -0.041 0.000 0.974 239 Y HN 0.032 nan 8.280 nan 0.000 0.511 240 N N -0.627 117.836 118.700 -0.395 0.000 2.106 240 N HA -0.137 4.602 4.740 -0.001 0.000 0.188 240 N C 1.756 176.817 175.510 -0.749 0.000 1.029 240 N CA 1.289 53.804 53.050 -0.892 0.000 0.848 240 N CB -0.938 36.797 38.487 -1.254 0.000 1.007 240 N HN 0.256 nan 8.380 nan 0.000 0.423 241 F N 1.593 121.253 119.950 -0.484 0.000 2.171 241 F HA -0.061 4.466 4.527 -0.001 0.000 0.300 241 F C 2.418 177.945 175.800 -0.455 0.000 1.090 241 F CA 1.025 58.811 58.000 -0.358 0.000 1.293 241 F CB -0.628 38.250 39.000 -0.203 0.000 1.013 241 F HN 0.025 nan 8.300 nan 0.000 0.486 242 A N -0.415 122.052 122.820 -0.588 0.000 1.902 242 A HA -0.240 4.080 4.320 -0.001 0.000 0.217 242 A C 2.168 179.522 177.584 -0.383 0.000 1.181 242 A CA 1.839 53.472 52.037 -0.673 0.000 0.623 242 A CB -0.863 17.331 19.000 -1.344 0.000 0.818 242 A HN 0.446 nan 8.150 nan 0.000 0.443 243 E N -0.223 119.743 120.200 -0.390 0.000 2.077 243 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 243 E C 1.842 178.399 176.600 -0.071 0.000 0.989 243 E CA 1.402 57.599 56.400 -0.339 0.000 0.800 243 E CB -0.127 29.333 29.700 -0.400 0.000 0.746 243 E HN 0.308 nan 8.360 nan 0.000 0.452 244 V N 1.084 120.963 119.914 -0.058 0.000 2.343 244 V HA -0.286 3.834 4.120 -0.001 0.000 0.247 244 V C 2.433 178.587 176.094 0.101 0.000 1.051 244 V CA 1.504 63.816 62.300 0.019 0.000 1.036 244 V CB -0.384 31.310 31.823 -0.215 0.000 0.654 244 V HN 0.416 nan 8.190 nan 0.000 0.451 245 M N -0.403 119.212 119.600 0.026 0.000 2.132 245 M HA -0.119 4.360 4.480 -0.001 0.000 0.263 245 M C 2.306 178.680 176.300 0.124 0.000 1.065 245 M CA 1.878 57.221 55.300 0.070 0.000 1.122 245 M CB -1.816 30.790 32.600 0.010 0.000 1.365 245 M HN 0.380 nan 8.290 nan 0.000 0.411 246 T N -0.503 114.108 114.554 0.096 0.000 2.720 246 T HA -0.201 4.149 4.350 -0.001 0.000 0.268 246 T C 1.773 176.620 174.700 0.246 0.000 1.037 246 T CA 1.741 63.932 62.100 0.151 0.000 1.144 246 T CB -0.562 68.383 68.868 0.130 0.000 0.864 246 T HN 0.366 nan 8.240 nan 0.000 0.444 247 H N 1.576 120.750 119.070 0.173 0.000 2.321 247 H HA -0.140 4.415 4.556 -0.001 0.000 0.295 247 H C 1.553 176.799 175.328 -0.136 0.000 1.102 247 H CA 1.934 58.003 56.048 0.036 0.000 1.266 247 H CB -0.614 29.136 29.762 -0.021 0.000 1.363 247 H HN 0.555 nan 8.280 nan 0.000 0.492 248 H N -1.153 118.052 119.070 0.224 0.000 2.524 248 H HA 0.262 4.818 4.556 -0.001 0.000 0.280 248 H C 1.239 176.601 175.328 0.057 0.000 1.018 248 H CA 0.530 56.629 56.048 0.084 0.000 1.165 248 H CB 0.190 29.929 29.762 -0.039 0.000 1.411 248 H HN 0.596 nan 8.280 nan 0.000 0.569 249 G N 0.754 109.647 108.800 0.154 0.000 2.198 249 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.257 249 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.257 249 G C 0.079 175.029 174.900 0.084 0.000 1.042 249 G CA 0.277 45.433 45.100 0.093 0.000 0.791 249 G HN 0.413 nan 8.290 nan 0.000 0.502 250 K N -1.042 119.419 120.400 0.102 0.000 2.261 250 K HA 0.855 5.175 4.320 -0.001 0.000 0.242 250 K C 0.427 177.072 176.600 0.074 0.000 1.083 250 K CA -0.988 55.350 56.287 0.086 0.000 0.880 250 K CB 1.580 34.131 32.500 0.084 0.000 1.353 250 K HN 0.473 nan 8.250 nan 0.000 0.486 251 R N -0.329 120.211 120.500 0.067 0.000 2.752 251 R HA 0.459 4.798 4.340 -0.001 0.000 0.271 251 R C -1.199 175.134 176.300 0.055 0.000 1.026 251 R CA -0.972 55.157 56.100 0.048 0.000 0.901 251 R CB 0.377 30.714 30.300 0.062 0.000 1.243 251 R HN 0.316 nan 8.270 nan 0.000 0.463 252 L N 1.649 122.896 121.223 0.041 0.000 2.436 252 L HA 0.426 4.766 4.340 -0.001 0.000 0.265 252 L C -1.858 175.089 176.870 0.128 0.000 1.168 252 L CA -2.057 52.832 54.840 0.082 0.000 0.815 252 L CB 0.601 42.694 42.059 0.057 0.000 1.109 252 L HN 0.459 nan 8.230 nan 0.000 0.462 253 P HA 0.077 nan 4.420 nan 0.000 0.275 253 P C -0.962 176.479 177.300 0.236 0.000 1.228 253 P CA -0.380 62.818 63.100 0.163 0.000 0.786 253 P CB 0.904 32.754 31.700 0.250 0.000 0.927 254 N N 1.010 119.790 118.700 0.134 0.000 2.405 254 N HA 0.066 4.805 4.740 -0.001 0.000 0.269 254 N C 1.081 176.623 175.510 0.052 0.000 1.249 254 N CA -0.459 52.715 53.050 0.207 0.000 0.974 254 N CB 0.240 38.816 38.487 0.147 0.000 1.204 254 N HN 0.447 nan 8.380 nan 0.000 0.565 255 Y N 0.412 120.683 120.300 -0.048 0.000 2.181 255 Y HA -0.262 4.288 4.550 -0.001 0.000 0.288 255 Y C 2.260 178.058 175.900 -0.170 0.000 1.146 255 Y CA 1.220 59.119 58.100 -0.335 0.000 1.164 255 Y CB 0.152 38.675 38.460 0.105 0.000 0.982 255 Y HN 0.615 nan 8.280 nan 0.000 0.515 256 N N 0.559 119.310 118.700 0.086 0.000 2.120 256 N HA -0.234 4.506 4.740 -0.001 0.000 0.188 256 N C 1.223 176.718 175.510 -0.026 0.000 1.024 256 N CA 2.030 55.079 53.050 -0.001 0.000 0.852 256 N CB -0.815 37.663 38.487 -0.015 0.000 1.003 256 N HN 0.473 nan 8.380 nan 0.000 0.424 257 E N -0.509 119.616 120.200 -0.124 0.000 2.107 257 E HA -0.064 4.285 4.350 -0.001 0.000 0.191 257 E C 1.652 178.281 176.600 0.049 0.000 0.982 257 E CA 0.685 56.923 56.400 -0.270 0.000 0.809 257 E CB -0.278 29.015 29.700 -0.678 0.000 0.756 257 E HN 0.320 nan 8.360 nan 0.000 0.459 258 F N 2.423 122.300 119.950 -0.123 0.000 2.113 258 F HA -0.219 4.308 4.527 -0.001 0.000 0.297 258 F C 2.528 178.348 175.800 0.032 0.000 1.103 258 F CA 1.957 59.899 58.000 -0.097 0.000 1.248 258 F CB -0.137 38.594 39.000 -0.447 0.000 0.999 258 F HN -0.057 nan 8.300 nan 0.000 0.475 259 Q N 0.233 120.111 119.800 0.130 0.000 2.170 259 Q HA -0.140 4.200 4.340 -0.001 0.000 0.203 259 Q C 2.107 178.164 176.000 0.094 0.000 0.976 259 Q CA 1.514 57.387 55.803 0.117 0.000 0.858 259 Q CB -0.757 28.055 28.738 0.124 0.000 0.907 259 Q HN 0.397 nan 8.270 nan 0.000 0.433 260 A N 1.891 124.773 122.820 0.103 0.000 1.872 260 A HA -0.075 4.244 4.320 -0.001 0.000 0.214 260 A C 2.185 179.880 177.584 0.185 0.000 1.187 260 A CA 1.315 53.438 52.037 0.142 0.000 0.614 260 A CB -0.618 18.471 19.000 0.148 0.000 0.826 260 A HN 0.514 nan 8.150 nan 0.000 0.442 261 L N -2.263 119.019 121.223 0.097 0.000 2.201 261 L HA 0.243 4.582 4.340 -0.001 0.000 0.212 261 L C 2.116 179.039 176.870 0.088 0.000 1.105 261 L CA 2.067 56.941 54.840 0.057 0.000 0.775 261 L CB -0.737 41.358 42.059 0.059 0.000 0.913 261 L HN 0.166 nan 8.230 nan 0.000 0.440 262 A N -0.956 121.784 122.820 -0.134 0.000 2.238 262 A HA 0.198 4.517 4.320 -0.001 0.000 0.210 262 A C 0.890 178.472 177.584 -0.003 0.000 1.179 262 A CA -0.432 51.491 52.037 -0.190 0.000 0.827 262 A CB -0.761 17.892 19.000 -0.579 0.000 0.856 262 A HN 0.387 nan 8.150 nan 0.000 0.488 263 F N 0.925 120.870 119.950 -0.009 0.000 2.608 263 F HA 0.370 4.896 4.527 -0.001 0.000 0.380 263 F C 1.355 177.084 175.800 -0.119 0.000 1.083 263 F CA 1.411 59.402 58.000 -0.015 0.000 1.266 263 F CB 0.431 39.464 39.000 0.055 0.000 1.076 263 F HN 0.338 nan 8.300 nan 0.000 0.574 264 G N 2.816 111.012 108.800 -1.006 0.000 2.307 264 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.210 264 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.210 264 G C 0.558 175.217 174.900 -0.402 0.000 1.005 264 G CA -0.035 44.617 45.100 -0.745 0.000 0.634 264 G HN 0.939 nan 8.290 nan 0.000 0.496 265 T N 1.573 115.976 114.554 -0.251 0.000 2.791 265 T HA 0.425 4.775 4.350 -0.001 0.000 0.323 265 T C 0.787 175.406 174.700 -0.135 0.000 1.082 265 T CA 1.278 63.311 62.100 -0.112 0.000 1.084 265 T CB 0.268 69.154 68.868 0.030 0.000 0.992 265 T HN 0.341 nan 8.240 nan 0.000 0.547 266 T N 5.422 119.910 114.554 -0.111 0.000 2.743 266 T HA 0.153 4.502 4.350 -0.001 0.000 0.290 266 T C 0.187 174.887 174.700 -0.001 0.000 0.908 266 T CA -0.479 61.550 62.100 -0.118 0.000 1.092 266 T CB 0.107 68.836 68.868 -0.232 0.000 0.882 266 T HN 0.486 nan 8.240 nan 0.000 0.531 267 E N 2.018 122.208 120.200 -0.015 0.000 2.390 267 E HA 0.364 4.713 4.350 -0.001 0.000 0.261 267 E C 0.939 177.567 176.600 0.047 0.000 1.076 267 E CA -0.142 56.278 56.400 0.032 0.000 0.905 267 E CB 0.547 30.259 29.700 0.020 0.000 0.984 267 E HN 0.817 nan 8.360 nan 0.000 0.427 268 A N 1.794 124.653 122.820 0.064 0.000 2.822 268 A HA -0.178 4.141 4.320 -0.001 0.000 0.287 268 A C -0.003 177.617 177.584 0.060 0.000 1.479 268 A CA 1.447 53.516 52.037 0.054 0.000 0.779 268 A CB -2.005 17.020 19.000 0.042 0.000 1.022 268 A HN 0.407 nan 8.150 nan 0.000 0.532 269 T N 0.018 114.634 114.554 0.102 0.000 2.952 269 T HA 0.656 5.005 4.350 -0.001 0.000 0.305 269 T C -0.232 174.617 174.700 0.248 0.000 1.064 269 T CA 0.212 62.408 62.100 0.161 0.000 1.008 269 T CB 1.928 70.889 68.868 0.154 0.000 1.078 269 T HN 0.600 nan 8.240 nan 0.000 0.459 270 S N 0.650 116.461 115.700 0.184 0.000 2.638 270 S HA 0.493 4.963 4.470 -0.001 0.000 0.302 270 S C 1.397 176.110 174.600 0.187 0.000 1.096 270 S CA -0.714 57.515 58.200 0.049 0.000 0.953 270 S CB 1.904 65.072 63.200 -0.053 0.000 1.107 270 S HN 0.712 nan 8.310 nan 0.000 0.503 271 S N 0.814 116.513 115.700 -0.002 0.000 2.399 271 S HA 0.178 4.647 4.470 -0.001 0.000 0.231 271 S C 1.079 175.795 174.600 0.193 0.000 1.022 271 S CA 1.542 59.838 58.200 0.160 0.000 0.983 271 S CB -1.015 62.208 63.200 0.038 0.000 0.803 271 S HN 1.512 nan 8.310 nan 0.000 0.480 272 G N -0.678 108.236 108.800 0.190 0.000 2.725 272 G HA2 0.324 4.284 3.960 -0.001 0.000 0.220 272 G HA3 0.324 4.284 3.960 -0.001 0.000 0.220 272 G C 0.658 175.664 174.900 0.177 0.000 1.357 272 G CA -0.337 44.870 45.100 0.179 0.000 0.866 272 G HN 1.725 nan 8.290 nan 0.000 0.548 273 G N -2.475 106.398 108.800 0.121 0.000 2.539 273 G HA2 0.260 4.220 3.960 -0.001 0.000 0.256 273 G HA3 0.260 4.220 3.960 -0.001 0.000 0.256 273 G C 1.209 176.120 174.900 0.018 0.000 1.233 273 G CA 2.171 47.287 45.100 0.027 0.000 0.936 273 G HN 2.754 nan 8.290 nan 0.000 0.571 274 T N -2.931 111.482 114.554 -0.234 0.000 3.043 274 T HA 0.522 4.872 4.350 -0.001 0.000 0.272 274 T C 0.177 174.310 174.700 -0.946 0.000 0.990 274 T CA 1.343 63.288 62.100 -0.258 0.000 0.897 274 T CB 0.751 69.556 68.868 -0.105 0.000 1.111 274 T HN 1.139 nan 8.240 nan 0.000 0.529 275 D N -0.439 119.056 120.400 -1.509 0.000 2.783 275 D HA 0.373 5.013 4.640 -0.001 0.000 0.253 275 D C -1.925 173.780 176.300 -0.992 0.000 1.206 275 D CA -0.466 52.496 54.000 -1.730 0.000 0.740 275 D CB 1.684 42.011 40.800 -0.789 0.000 1.313 275 D HN -0.031 nan 8.370 nan 0.000 0.427 276 V N 3.666 123.184 119.914 -0.660 0.000 2.380 276 V HA 0.341 4.461 4.120 -0.001 0.000 0.268 276 V C -1.537 174.481 176.094 -0.127 0.000 1.008 276 V CA -0.929 61.242 62.300 -0.215 0.000 0.823 276 V CB 1.408 33.221 31.823 -0.017 0.000 1.053 276 V HN 0.478 nan 8.190 nan 0.000 0.446 277 P HA 0.062 nan 4.420 nan 0.000 0.231 277 P C 0.429 177.698 177.300 -0.052 0.000 1.168 277 P CA 0.704 63.755 63.100 -0.082 0.000 0.779 277 P CB 0.582 32.225 31.700 -0.095 0.000 0.844 278 T N -0.185 114.332 114.554 -0.061 0.000 2.916 278 T HA 0.322 4.671 4.350 -0.001 0.000 0.298 278 T C -0.495 174.149 174.700 -0.094 0.000 1.031 278 T CA -0.479 61.565 62.100 -0.092 0.000 0.993 278 T CB 1.817 70.606 68.868 -0.132 0.000 1.045 278 T HN -0.012 nan 8.240 nan 0.000 0.454 279 T N -0.162 114.318 114.554 -0.123 0.000 2.870 279 T HA 0.483 4.832 4.350 -0.001 0.000 0.300 279 T C 1.426 175.997 174.700 -0.216 0.000 0.989 279 T CA 0.344 62.399 62.100 -0.076 0.000 1.139 279 T CB 0.542 69.374 68.868 -0.059 0.000 0.920 279 T HN 1.351 nan 8.240 nan 0.000 0.537 280 G N 1.599 110.349 108.800 -0.083 0.000 2.153 280 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.252 280 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.252 280 G C -0.025 174.419 174.900 -0.760 0.000 0.994 280 G CA 0.027 44.900 45.100 -0.377 0.000 0.698 280 G HN 1.157 nan 8.290 nan 0.000 0.521 281 V N 0.056 119.771 119.914 -0.332 0.000 2.789 281 V HA 0.475 4.594 4.120 -0.001 0.000 0.311 281 V C 0.108 176.281 176.094 0.132 0.000 1.073 281 V CA -1.598 60.616 62.300 -0.142 0.000 0.921 281 V CB 1.894 33.617 31.823 -0.167 0.000 1.009 281 V HN 0.248 nan 8.190 nan 0.000 0.426 282 N N 2.318 121.181 118.700 0.270 0.000 2.356 282 N HA 0.163 4.902 4.740 -0.001 0.000 0.252 282 N C 0.467 176.039 175.510 0.104 0.000 1.241 282 N CA 0.721 53.916 53.050 0.241 0.000 0.861 282 N CB 0.739 39.347 38.487 0.201 0.000 1.075 282 N HN 0.979 nan 8.380 nan 0.000 0.461 283 G N 0.268 109.117 108.800 0.083 0.000 2.634 283 G HA2 0.162 4.121 3.960 -0.001 0.000 0.255 283 G HA3 0.162 4.121 3.960 -0.001 0.000 0.255 283 G C -0.353 174.507 174.900 -0.067 0.000 1.205 283 G CA -0.487 44.597 45.100 -0.028 0.000 0.884 283 G HN 0.447 nan 8.290 nan 0.000 0.549 284 T N 0.530 114.991 114.554 -0.155 0.000 2.761 284 T HA 0.389 4.739 4.350 -0.001 0.000 0.287 284 T C 1.429 176.052 174.700 -0.129 0.000 0.931 284 T CA 1.191 63.204 62.100 -0.145 0.000 1.164 284 T CB 0.416 69.165 68.868 -0.200 0.000 0.876 284 T HN 1.716 nan 8.240 nan 0.000 0.534 285 G N 2.710 111.473 108.800 -0.062 0.000 2.179 285 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.257 285 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.257 285 G C 0.301 175.197 174.900 -0.007 0.000 1.010 285 G CA -0.182 44.899 45.100 -0.032 0.000 0.736 285 G HN 1.190 nan 8.290 nan 0.000 0.513 286 A N -0.265 122.559 122.820 0.005 0.000 2.462 286 A HA 0.659 4.978 4.320 -0.001 0.000 0.243 286 A C 1.594 179.217 177.584 0.065 0.000 1.076 286 A CA 1.284 53.351 52.037 0.050 0.000 0.773 286 A CB 0.335 19.385 19.000 0.083 0.000 1.010 286 A HN 1.396 nan 8.150 nan 0.000 0.493 287 T N -0.969 113.635 114.554 0.085 0.000 3.044 287 T HA 0.237 4.586 4.350 -0.001 0.000 0.250 287 T C 0.587 175.330 174.700 0.071 0.000 1.081 287 T CA 0.659 62.800 62.100 0.069 0.000 1.040 287 T CB 0.005 68.912 68.868 0.066 0.000 0.962 287 T HN 0.393 nan 8.240 nan 0.000 0.506 288 S N 0.968 116.743 115.700 0.125 0.000 2.521 288 S HA 0.776 5.246 4.470 -0.001 0.000 0.295 288 S C -0.032 174.649 174.600 0.134 0.000 1.098 288 S CA -0.949 57.305 58.200 0.091 0.000 0.999 288 S CB 1.655 64.931 63.200 0.126 0.000 1.034 288 S HN 0.665 nan 8.310 nan 0.000 0.483 289 A N 3.115 125.935 122.820 -0.000 0.000 2.366 289 A HA 0.351 4.670 4.320 -0.001 0.000 0.249 289 A C 1.377 178.994 177.584 0.056 0.000 1.084 289 A CA -0.514 51.528 52.037 0.007 0.000 0.794 289 A CB -0.011 18.896 19.000 -0.154 0.000 1.034 289 A HN 1.115 nan 8.150 nan 0.000 0.491 290 W N 2.311 123.717 121.300 0.178 0.000 2.325 290 W HA -0.251 4.409 4.660 -0.001 0.000 0.299 290 W C 1.178 177.828 176.519 0.218 0.000 1.215 290 W CA 1.485 58.992 57.345 0.269 0.000 1.244 290 W CB -0.938 28.650 29.460 0.212 0.000 1.140 290 W HN 0.867 nan 8.180 nan 0.000 0.523 291 N N 1.642 119.792 118.700 -0.916 0.000 2.512 291 N HA -0.176 4.563 4.740 -0.001 0.000 0.183 291 N C 1.410 176.615 175.510 -0.509 0.000 1.073 291 N CA 1.121 53.577 53.050 -0.990 0.000 0.911 291 N CB -0.856 36.766 38.487 -1.441 0.000 0.964 291 N HN 0.126 nan 8.380 nan 0.000 0.447 292 I N 0.436 120.666 120.570 -0.567 0.000 2.530 292 I HA -0.158 4.011 4.170 -0.001 0.000 0.257 292 I C 0.628 176.283 176.117 -0.770 0.000 1.179 292 I CA 0.914 61.760 61.300 -0.758 0.000 1.440 292 I CB -0.929 36.425 38.000 -1.076 0.000 1.087 292 I HN -0.018 nan 8.210 nan 0.000 0.440 293 F N 0.129 120.056 119.950 -0.039 0.000 2.684 293 F HA 0.200 4.726 4.527 -0.001 0.000 0.298 293 F C 1.042 176.859 175.800 0.029 0.000 1.120 293 F CA -0.402 57.602 58.000 0.006 0.000 1.332 293 F CB -0.710 38.327 39.000 0.062 0.000 0.986 293 F HN -0.250 nan 8.300 nan 0.000 0.524 294 T N 0.985 115.589 114.554 0.084 0.000 2.832 294 T HA 0.303 4.652 4.350 -0.001 0.000 0.296 294 T C 0.557 175.246 174.700 -0.019 0.000 0.968 294 T CA -0.373 61.776 62.100 0.082 0.000 1.107 294 T CB 0.944 69.849 68.868 0.063 0.000 0.916 294 T HN 0.301 nan 8.240 nan 0.000 0.517 295 S N 2.593 118.286 115.700 -0.012 0.000 2.669 295 S HA 0.302 4.772 4.470 -0.001 0.000 0.270 295 S C 1.469 175.948 174.600 -0.202 0.000 1.225 295 S CA -0.861 57.279 58.200 -0.101 0.000 0.991 295 S CB 0.948 64.144 63.200 -0.006 0.000 0.987 295 S HN 0.754 nan 8.310 nan 0.000 0.552 296 K N 0.102 120.244 120.400 -0.431 0.000 2.160 296 K HA -0.126 4.193 4.320 -0.001 0.000 0.206 296 K C 0.767 176.976 176.600 -0.653 0.000 1.047 296 K CA 1.816 57.706 56.287 -0.661 0.000 0.930 296 K CB -0.258 31.646 32.500 -0.994 0.000 0.720 296 K HN 0.850 nan 8.250 nan 0.000 0.450 297 W N -0.253 120.998 121.300 -0.082 0.000 3.290 297 W HA 0.323 4.982 4.660 -0.001 0.000 0.287 297 W C 0.945 177.497 176.519 0.055 0.000 1.288 297 W CA -0.025 57.239 57.345 -0.136 0.000 1.725 297 W CB 0.380 29.639 29.460 -0.334 0.000 1.103 297 W HN 0.258 nan 8.180 nan 0.000 0.670 298 G N 0.515 109.409 108.800 0.157 0.000 2.137 298 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.237 298 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.237 298 G C -0.085 174.858 174.900 0.072 0.000 1.002 298 G CA -0.185 44.996 45.100 0.135 0.000 0.702 298 G HN 0.052 nan 8.290 nan 0.000 0.515 299 V N 0.941 120.901 119.914 0.076 0.000 2.479 299 V HA 0.342 4.462 4.120 -0.001 0.000 0.281 299 V C 1.105 177.230 176.094 0.051 0.000 1.031 299 V CA -0.262 62.054 62.300 0.026 0.000 1.038 299 V CB 1.452 33.308 31.823 0.055 0.000 0.981 299 V HN 0.258 nan 8.190 nan 0.000 0.478 300 V N 5.895 125.808 119.914 -0.002 0.000 2.465 300 V HA 0.252 4.371 4.120 -0.001 0.000 0.279 300 V C 0.500 176.723 176.094 0.215 0.000 1.045 300 V CA -0.298 62.098 62.300 0.160 0.000 0.938 300 V CB 0.896 32.789 31.823 0.117 0.000 0.986 300 V HN 1.073 nan 8.190 nan 0.000 0.467 301 Q N 2.105 122.099 119.800 0.323 0.000 2.463 301 Q HA -0.275 4.064 4.340 -0.001 0.000 0.299 301 Q C 1.294 177.392 176.000 0.163 0.000 1.353 301 Q CA 0.614 56.575 55.803 0.262 0.000 0.828 301 Q CB -1.415 27.451 28.738 0.213 0.000 1.157 301 Q HN 1.034 nan 8.270 nan 0.000 0.436 302 A N -0.152 122.775 122.820 0.179 0.000 1.969 302 A HA 0.036 4.355 4.320 -0.001 0.000 0.218 302 A C 1.066 178.739 177.584 0.148 0.000 1.169 302 A CA 1.630 53.734 52.037 0.112 0.000 0.635 302 A CB 0.217 19.248 19.000 0.051 0.000 0.810 302 A HN 0.757 nan 8.150 nan 0.000 0.445 303 S N -5.122 110.656 115.700 0.130 0.000 2.651 303 S HA 0.560 5.030 4.470 -0.001 0.000 0.279 303 S C 0.636 175.096 174.600 -0.233 0.000 1.148 303 S CA 0.286 58.530 58.200 0.074 0.000 0.837 303 S CB 1.103 64.396 63.200 0.155 0.000 1.138 303 S HN 1.925 nan 8.310 nan 0.000 0.478 304 G N -0.751 107.848 108.800 -0.335 0.000 2.155 304 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.257 304 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.257 304 G C 0.649 175.189 174.900 -0.600 0.000 0.983 304 G CA 0.442 45.227 45.100 -0.525 0.000 0.676 304 G HN 1.035 nan 8.290 nan 0.000 0.528 305 C N -1.688 117.352 119.300 -0.433 0.000 2.605 305 C HA 0.742 5.201 4.460 -0.001 0.000 0.364 305 C C 0.551 175.503 174.990 -0.064 0.000 1.656 305 C CA 0.490 59.383 59.018 -0.209 0.000 2.400 305 C CB -0.221 27.423 27.740 -0.161 0.000 2.132 305 C HN 0.380 nan 8.230 nan 0.000 0.668 306 L N -0.809 120.334 121.223 -0.132 0.000 2.422 306 L HA 0.432 4.772 4.340 -0.001 0.000 0.264 306 L C -1.332 175.393 176.870 -0.242 0.000 0.984 306 L CA -0.077 54.669 54.840 -0.157 0.000 0.819 306 L CB 0.858 42.918 42.059 0.001 0.000 1.330 306 L HN 0.433 nan 8.230 nan 0.000 0.410 307 W N 1.198 122.320 121.300 -0.296 0.000 2.231 307 W HA 0.254 4.913 4.660 -0.001 0.000 0.341 307 W C 0.890 177.165 176.519 -0.406 0.000 1.298 307 W CA 0.330 57.435 57.345 -0.399 0.000 1.266 307 W CB 0.420 29.543 29.460 -0.562 0.000 1.172 307 W HN 0.337 nan 8.180 nan 0.000 0.568 308 T N 3.720 118.214 114.554 -0.099 0.000 2.795 308 T HA 0.282 4.631 4.350 -0.001 0.000 0.282 308 T C -0.403 174.139 174.700 -0.263 0.000 0.980 308 T CA -0.717 61.290 62.100 -0.156 0.000 1.012 308 T CB 0.313 69.206 68.868 0.042 0.000 0.936 308 T HN 0.343 nan 8.240 nan 0.000 0.457 309 W N 2.852 123.970 121.300 -0.302 0.000 2.274 309 W HA 0.422 5.082 4.660 -0.001 0.000 0.345 309 W C 1.160 177.545 176.519 -0.223 0.000 1.265 309 W CA -0.300 56.872 57.345 -0.288 0.000 1.293 309 W CB 0.431 29.761 29.460 -0.216 0.000 1.175 309 W HN 0.903 nan 8.180 nan 0.000 0.577 310 G N 1.152 109.960 108.800 0.013 0.000 2.537 310 G HA2 0.191 4.150 3.960 -0.001 0.000 0.308 310 G HA3 0.191 4.150 3.960 -0.001 0.000 0.308 310 G C -1.014 173.972 174.900 0.144 0.000 1.237 310 G CA -0.950 44.161 45.100 0.019 0.000 0.968 310 G HN 0.436 nan 8.290 nan 0.000 0.481 311 N N -0.136 118.685 118.700 0.202 0.000 3.209 311 N HA 0.304 5.043 4.740 -0.001 0.000 0.309 311 N C -0.560 175.054 175.510 0.174 0.000 1.384 311 N CA -0.216 52.986 53.050 0.254 0.000 1.173 311 N CB 0.237 38.861 38.487 0.228 0.000 1.460 311 N HN 0.498 nan 8.380 nan 0.000 0.534 312 E N 0.053 120.221 120.200 -0.053 0.000 2.378 312 E HA 0.334 4.683 4.350 -0.001 0.000 0.283 312 E C -1.847 174.620 176.600 -0.221 0.000 0.979 312 E CA -0.495 55.940 56.400 0.059 0.000 0.795 312 E CB 0.451 30.307 29.700 0.260 0.000 1.221 312 E HN 0.053 nan 8.360 nan 0.000 0.428 313 F N 2.162 122.170 119.950 0.098 0.000 2.522 313 F HA 0.960 5.486 4.527 -0.001 0.000 0.324 313 F C 0.899 176.790 175.800 0.151 0.000 1.077 313 F CA 0.277 58.306 58.000 0.049 0.000 0.944 313 F CB 2.700 41.629 39.000 -0.119 0.000 1.175 313 F HN 0.628 nan 8.300 nan 0.000 0.468 314 G N 0.050 109.041 108.800 0.318 0.000 2.337 314 G HA2 0.517 4.476 3.960 -0.001 0.000 0.298 314 G HA3 0.517 4.476 3.960 -0.001 0.000 0.298 314 G C -0.494 174.473 174.900 0.111 0.000 1.335 314 G CA 0.267 45.424 45.100 0.096 0.000 0.875 314 G HN 1.494 nan 8.290 nan 0.000 0.579 315 G N -1.872 106.876 108.800 -0.087 0.000 2.496 315 G HA2 0.154 4.113 3.960 -0.001 0.000 0.243 315 G HA3 0.154 4.113 3.960 -0.001 0.000 0.243 315 G C 0.207 175.102 174.900 -0.010 0.000 1.176 315 G CA 0.561 45.634 45.100 -0.045 0.000 0.940 315 G HN 1.915 nan 8.290 nan 0.000 0.573 316 V N 2.841 122.763 119.914 0.014 0.000 2.637 316 V HA 0.372 4.492 4.120 -0.001 0.000 0.296 316 V C 0.416 176.502 176.094 -0.013 0.000 1.046 316 V CA -0.368 61.925 62.300 -0.012 0.000 1.066 316 V CB 1.165 32.977 31.823 -0.019 0.000 0.968 316 V HN 0.634 nan 8.190 nan 0.000 0.483 317 N N 2.675 121.357 118.700 -0.030 0.000 2.492 317 N HA 0.491 5.231 4.740 -0.001 0.000 0.289 317 N C 0.387 175.862 175.510 -0.057 0.000 1.133 317 N CA -0.047 52.978 53.050 -0.041 0.000 0.961 317 N CB 1.738 40.193 38.487 -0.054 0.000 1.186 317 N HN 0.776 nan 8.380 nan 0.000 0.493 318 G N -0.579 108.181 108.800 -0.068 0.000 2.553 318 G HA2 0.467 4.427 3.960 -0.001 0.000 0.278 318 G HA3 0.467 4.427 3.960 -0.001 0.000 0.278 318 G C -0.281 174.539 174.900 -0.134 0.000 1.349 318 G CA -0.404 44.647 45.100 -0.082 0.000 1.037 318 G HN 0.645 nan 8.290 nan 0.000 0.508 319 A N -0.674 122.055 122.820 -0.152 0.000 2.498 319 A HA 0.426 4.745 4.320 -0.001 0.000 0.239 319 A C 0.998 178.345 177.584 -0.395 0.000 1.068 319 A CA 0.117 52.027 52.037 -0.211 0.000 0.766 319 A CB 0.140 19.039 19.000 -0.168 0.000 1.003 319 A HN 0.615 nan 8.150 nan 0.000 0.497 320 S N 1.560 116.984 115.700 -0.459 0.000 3.811 320 S HA 0.276 4.745 4.470 -0.001 0.000 0.205 320 S C 0.052 174.064 174.600 -0.979 0.000 1.445 320 S CA 0.313 57.983 58.200 -0.883 0.000 1.097 320 S CB -1.063 61.870 63.200 -0.445 0.000 1.350 320 S HN 0.778 nan 8.310 nan 0.000 0.471 321 E N -0.545 119.132 120.200 -0.872 0.000 2.407 321 E HA 0.305 4.654 4.350 -0.001 0.000 0.279 321 E C -1.577 174.849 176.600 -0.290 0.000 1.012 321 E CA -1.052 55.084 56.400 -0.439 0.000 0.800 321 E CB 0.442 30.059 29.700 -0.139 0.000 1.276 321 E HN 0.083 nan 8.360 nan 0.000 0.452 322 Y N 1.030 121.385 120.300 0.092 0.000 2.632 322 Y HA 0.220 4.769 4.550 -0.001 0.000 0.329 322 Y C 0.128 176.040 175.900 0.019 0.000 1.174 322 Y CA 0.705 58.860 58.100 0.092 0.000 1.469 322 Y CB 1.174 39.700 38.460 0.110 0.000 1.242 322 Y HN 0.397 nan 8.280 nan 0.000 0.540 323 T N 3.187 117.837 114.554 0.161 0.000 2.847 323 T HA 0.549 4.899 4.350 -0.001 0.000 0.291 323 T C -0.351 174.403 174.700 0.090 0.000 0.998 323 T CA -0.815 61.333 62.100 0.080 0.000 0.967 323 T CB 0.924 69.803 68.868 0.018 0.000 0.954 323 T HN 0.680 nan 8.240 nan 0.000 0.441 324 A N 3.970 126.831 122.820 0.067 0.000 2.807 324 A HA 0.434 4.753 4.320 -0.001 0.000 0.307 324 A C 0.768 178.373 177.584 0.035 0.000 1.532 324 A CA -0.658 51.405 52.037 0.043 0.000 1.215 324 A CB -0.638 18.378 19.000 0.028 0.000 1.127 324 A HN 0.781 nan 8.150 nan 0.000 0.543 325 N N 0.198 118.923 118.700 0.042 0.000 2.387 325 N HA -0.003 4.737 4.740 -0.001 0.000 0.259 325 N C 0.227 175.775 175.510 0.062 0.000 1.369 325 N CA 0.333 53.419 53.050 0.060 0.000 0.867 325 N CB -0.282 38.255 38.487 0.084 0.000 1.341 325 N HN 0.266 nan 8.380 nan 0.000 0.495 326 T N -3.915 110.607 114.554 -0.053 0.000 3.176 326 T HA 0.409 4.759 4.350 -0.001 0.000 0.263 326 T C 1.189 175.747 174.700 -0.238 0.000 1.021 326 T CA 0.043 61.968 62.100 -0.290 0.000 0.905 326 T CB -0.541 68.072 68.868 -0.425 0.000 1.057 326 T HN 0.438 nan 8.240 nan 0.000 0.558 327 G N 0.716 109.471 108.800 -0.076 0.000 2.198 327 G HA2 0.138 4.098 3.960 -0.001 0.000 0.260 327 G HA3 0.138 4.098 3.960 -0.001 0.000 0.260 327 G C 0.947 175.823 174.900 -0.041 0.000 1.025 327 G CA 0.111 45.190 45.100 -0.035 0.000 0.769 327 G HN 1.883 nan 8.290 nan 0.000 0.507 328 G N -1.301 107.469 108.800 -0.049 0.000 2.142 328 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.225 328 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.225 328 G C 0.409 175.276 174.900 -0.055 0.000 1.015 328 G CA 0.691 45.768 45.100 -0.038 0.000 0.716 328 G HN 1.203 nan 8.290 nan 0.000 0.508 329 R N -0.098 120.346 120.500 -0.093 0.000 2.748 329 R HA 0.515 4.854 4.340 -0.001 0.000 0.395 329 R C 0.980 177.222 176.300 -0.097 0.000 1.128 329 R CA 0.242 56.283 56.100 -0.098 0.000 1.042 329 R CB 0.646 30.866 30.300 -0.134 0.000 1.392 329 R HN 1.501 nan 8.270 nan 0.000 0.582 330 G N 0.216 108.972 108.800 -0.074 0.000 2.498 330 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.651 330 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.651 330 G C -0.808 174.074 174.900 -0.029 0.000 1.284 330 G CA -0.928 44.137 45.100 -0.059 0.000 0.950 330 G HN 0.116 nan 8.290 nan 0.000 0.511 331 S N -1.464 114.244 115.700 0.013 0.000 2.648 331 S HA 0.862 5.331 4.470 -0.001 0.000 0.305 331 S C 0.204 174.954 174.600 0.250 0.000 1.094 331 S CA -0.046 58.230 58.200 0.125 0.000 0.983 331 S CB 1.783 65.088 63.200 0.174 0.000 1.101 331 S HN 1.961 nan 8.310 nan 0.000 0.514 332 V N 0.367 120.431 119.914 0.249 0.000 2.769 332 V HA 0.735 4.855 4.120 -0.001 0.000 0.312 332 V C -1.567 174.582 176.094 0.091 0.000 1.061 332 V CA -0.767 61.645 62.300 0.187 0.000 0.931 332 V CB 1.437 33.313 31.823 0.090 0.000 1.010 332 V HN 0.889 nan 8.190 nan 0.000 0.433 333 Y N 3.550 123.741 120.300 -0.181 0.000 2.361 333 Y HA 0.630 5.179 4.550 -0.001 0.000 0.337 333 Y C 0.681 176.452 175.900 -0.216 0.000 0.965 333 Y CA -0.031 57.838 58.100 -0.385 0.000 1.091 333 Y CB 1.670 39.663 38.460 -0.778 0.000 1.182 333 Y HN 1.639 nan 8.280 nan 0.000 0.450 334 A N 4.038 126.655 122.820 -0.339 0.000 2.783 334 A HA -0.314 4.006 4.320 -0.001 0.000 0.292 334 A C 0.204 177.740 177.584 -0.080 0.000 1.495 334 A CA 1.125 53.055 52.037 -0.178 0.000 0.787 334 A CB -2.124 16.853 19.000 -0.037 0.000 1.017 334 A HN 0.774 nan 8.150 nan 0.000 0.516 335 Q N 0.470 120.220 119.800 -0.083 0.000 2.239 335 Q HA 0.349 4.689 4.340 -0.001 0.000 0.286 335 Q C -1.745 174.231 176.000 -0.040 0.000 1.102 335 Q CA -0.877 54.888 55.803 -0.064 0.000 0.936 335 Q CB 0.428 29.140 28.738 -0.044 0.000 1.127 335 Q HN 0.602 nan 8.270 nan 0.000 0.380 336 P HA 0.099 nan 4.420 nan 0.000 0.274 336 P C -1.019 176.346 177.300 0.108 0.000 1.237 336 P CA -0.272 62.858 63.100 0.050 0.000 0.793 336 P CB 0.645 32.400 31.700 0.091 0.000 0.977 337 A N 1.722 124.586 122.820 0.074 0.000 2.483 337 A HA 0.422 4.741 4.320 -0.001 0.000 0.238 337 A C 0.579 178.110 177.584 -0.088 0.000 1.070 337 A CA 0.077 52.119 52.037 0.008 0.000 0.770 337 A CB -0.569 18.433 19.000 0.003 0.000 1.008 337 A HN 0.639 nan 8.150 nan 0.000 0.497 338 A N 1.456 124.046 122.820 -0.383 0.000 2.309 338 A HA 0.630 4.949 4.320 -0.001 0.000 0.298 338 A C 0.771 177.975 177.584 -0.633 0.000 1.165 338 A CA 0.078 51.563 52.037 -0.920 0.000 0.821 338 A CB 0.027 18.224 19.000 -1.339 0.000 1.102 338 A HN 2.230 nan 8.150 nan 0.000 0.500 339 A N 2.057 124.312 122.820 -0.941 0.000 2.531 339 A HA 0.485 4.804 4.320 -0.001 0.000 0.236 339 A C -0.105 176.682 177.584 -1.328 0.000 1.062 339 A CA 0.348 51.425 52.037 -1.600 0.000 0.760 339 A CB -0.269 17.492 19.000 -2.065 0.000 0.995 339 A HN 0.837 nan 8.150 nan 0.000 0.501 340 L N 1.847 122.136 121.223 -1.558 0.000 2.362 340 L HA 0.639 4.978 4.340 -0.001 0.000 0.275 340 L C -1.230 174.945 176.870 -1.158 0.000 0.998 340 L CA -0.382 53.698 54.840 -1.267 0.000 0.820 340 L CB 1.640 42.821 42.059 -1.463 0.000 1.270 340 L HN 0.633 nan 8.230 nan 0.000 0.415 341 F N 0.559 120.239 119.950 -0.450 0.000 2.551 341 F HA 0.712 5.238 4.527 -0.001 0.000 0.316 341 F C 0.904 176.367 175.800 -0.562 0.000 1.089 341 F CA -0.398 57.175 58.000 -0.711 0.000 0.915 341 F CB 2.012 40.033 39.000 -1.632 0.000 1.186 341 F HN 0.620 nan 8.300 nan 0.000 0.456 342 G N 0.675 109.374 108.800 -0.168 0.000 2.313 342 G HA2 0.288 4.248 3.960 -0.001 0.000 0.215 342 G HA3 0.288 4.248 3.960 -0.001 0.000 0.215 342 G C 0.487 175.165 174.900 -0.370 0.000 1.023 342 G CA 0.024 45.125 45.100 0.001 0.000 0.626 342 G HN 1.963 nan 8.290 nan 0.000 0.503 343 G N -0.412 107.661 108.800 -1.212 0.000 2.758 343 G HA2 0.340 4.299 3.960 -0.001 0.000 0.686 343 G HA3 0.340 4.299 3.960 -0.001 0.000 0.686 343 G C -0.355 173.691 174.900 -1.423 0.000 1.389 343 G CA 0.500 44.535 45.100 -1.774 0.000 0.845 343 G HN 2.253 nan 8.290 nan 0.000 0.572 344 N N -1.766 116.159 118.700 -1.292 0.000 2.815 344 N HA 0.693 5.433 4.740 -0.001 0.000 0.315 344 N C 1.150 176.328 175.510 -0.553 0.000 1.320 344 N CA -0.131 52.404 53.050 -0.859 0.000 0.846 344 N CB 0.386 38.272 38.487 -1.002 0.000 1.344 344 N HN 1.166 nan 8.380 nan 0.000 0.593 345 W N -0.789 120.340 121.300 -0.285 0.000 2.350 345 W HA 0.018 4.677 4.660 -0.001 0.000 0.289 345 W C 0.864 177.303 176.519 -0.133 0.000 1.215 345 W CA 0.871 58.097 57.345 -0.198 0.000 1.236 345 W CB -0.551 28.831 29.460 -0.130 0.000 1.130 345 W HN 0.582 nan 8.180 nan 0.000 0.541 346 N N 0.102 118.461 118.700 -0.569 0.000 2.322 346 N HA -0.005 4.734 4.740 -0.001 0.000 0.194 346 N C 0.670 176.053 175.510 -0.211 0.000 1.126 346 N CA 0.357 53.232 53.050 -0.292 0.000 0.845 346 N CB 0.033 38.276 38.487 -0.406 0.000 0.976 346 N HN 0.072 nan 8.380 nan 0.000 0.475 347 S N -0.004 115.545 115.700 -0.252 0.000 2.593 347 S HA -0.027 4.442 4.470 -0.001 0.000 0.217 347 S C 1.022 175.567 174.600 -0.092 0.000 0.966 347 S CA 0.609 58.697 58.200 -0.187 0.000 0.914 347 S CB 0.085 63.097 63.200 -0.312 0.000 0.776 347 S HN 0.677 nan 8.310 nan 0.000 0.523 348 T N 1.328 115.848 114.554 -0.057 0.000 13.920 348 T HA -0.361 3.988 4.350 -0.001 0.000 0.417 348 T C 1.314 176.014 174.700 -0.001 0.000 1.442 348 T CA 1.875 63.970 62.100 -0.008 0.000 2.330 348 T CB -1.849 67.022 68.868 0.004 0.000 2.759 348 T HN 0.683 nan 8.240 nan 0.000 0.364 349 S N 1.757 117.464 115.700 0.010 0.000 2.593 349 S HA 0.168 4.638 4.470 -0.001 0.000 0.217 349 S C 1.434 176.049 174.600 0.025 0.000 0.966 349 S CA 0.449 58.663 58.200 0.022 0.000 0.914 349 S CB -0.305 62.910 63.200 0.026 0.000 0.776 349 S HN 0.660 nan 8.310 nan 0.000 0.523 350 N N 1.870 120.577 118.700 0.011 0.000 2.446 350 N HA 0.140 4.879 4.740 -0.001 0.000 0.179 350 N C 0.116 175.631 175.510 0.008 0.000 1.054 350 N CA 0.224 53.291 53.050 0.029 0.000 0.905 350 N CB -0.061 38.451 38.487 0.041 0.000 0.973 350 N HN 0.307 nan 8.380 nan 0.000 0.448 351 S N -0.371 115.298 115.700 -0.051 0.000 2.585 351 S HA 0.595 5.065 4.470 -0.001 0.000 0.273 351 S C 0.829 175.448 174.600 0.031 0.000 1.339 351 S CA -0.157 57.989 58.200 -0.089 0.000 1.028 351 S CB 1.384 64.496 63.200 -0.148 0.000 0.906 351 S HN 0.493 nan 8.310 nan 0.000 0.528 352 G N 0.322 109.170 108.800 0.080 0.000 2.313 352 G HA2 0.262 4.221 3.960 -0.001 0.000 0.296 352 G HA3 0.262 4.221 3.960 -0.001 0.000 0.296 352 G C 0.390 175.453 174.900 0.272 0.000 1.356 352 G CA -0.054 45.139 45.100 0.154 0.000 0.833 352 G HN 0.739 nan 8.290 nan 0.000 0.552 353 S N -1.124 114.719 115.700 0.240 0.000 2.474 353 S HA 0.004 4.473 4.470 -0.001 0.000 0.235 353 S C 1.504 176.374 174.600 0.451 0.000 0.997 353 S CA 1.254 59.618 58.200 0.273 0.000 0.949 353 S CB -0.030 63.257 63.200 0.144 0.000 0.766 353 S HN 0.558 nan 8.310 nan 0.000 0.517 354 R N 0.682 121.425 120.500 0.405 0.000 2.565 354 R HA 0.461 4.800 4.340 -0.001 0.000 0.347 354 R C 0.109 176.708 176.300 0.498 0.000 1.010 354 R CA 0.193 56.589 56.100 0.495 0.000 1.126 354 R CB 0.682 31.175 30.300 0.321 0.000 1.331 354 R HN 0.390 nan 8.270 nan 0.000 0.552 355 A N 1.529 124.580 122.820 0.385 0.000 2.488 355 A HA 0.580 4.900 4.320 -0.001 0.000 0.249 355 A C -0.022 177.768 177.584 0.344 0.000 1.083 355 A CA 0.139 52.362 52.037 0.311 0.000 0.768 355 A CB 0.289 19.392 19.000 0.172 0.000 1.017 355 A HN 0.311 nan 8.150 nan 0.000 0.496 356 A N 2.717 125.716 122.820 0.297 0.000 2.517 356 A HA 0.652 4.971 4.320 -0.001 0.000 0.297 356 A C -0.686 176.798 177.584 -0.165 0.000 1.050 356 A CA -0.557 51.475 52.037 -0.007 0.000 0.694 356 A CB 1.084 20.077 19.000 -0.013 0.000 1.277 356 A HN 0.971 nan 8.150 nan 0.000 0.400 357 N N 1.149 119.412 118.700 -0.727 0.000 2.354 357 N HA 0.614 5.353 4.740 -0.001 0.000 0.287 357 N C -1.287 173.746 175.510 -0.794 0.000 1.016 357 N CA -0.423 52.209 53.050 -0.697 0.000 0.871 357 N CB 0.999 38.786 38.487 -1.167 0.000 1.299 357 N HN 0.619 nan 8.380 nan 0.000 0.482 358 W N 2.720 123.794 121.300 -0.376 0.000 1.903 358 W HA 0.399 5.058 4.660 -0.001 0.000 0.349 358 W C 0.675 177.049 176.519 -0.242 0.000 0.814 358 W CA -0.599 56.560 57.345 -0.310 0.000 2.728 358 W CB -0.007 29.323 29.460 -0.217 0.000 1.621 358 W HN 0.549 nan 8.180 nan 0.000 0.644 359 N N -0.074 118.543 118.700 -0.139 0.000 2.184 359 N HA 0.075 4.814 4.740 -0.001 0.000 0.206 359 N C -0.259 175.169 175.510 -0.138 0.000 1.151 359 N CA 0.233 53.213 53.050 -0.117 0.000 0.878 359 N CB 0.548 38.957 38.487 -0.131 0.000 1.014 359 N HN -0.241 nan 8.380 nan 0.000 0.512 360 S N -0.127 115.460 115.700 -0.188 0.000 2.438 360 S HA 0.592 5.061 4.470 -0.001 0.000 0.316 360 S C 0.325 174.924 174.600 -0.001 0.000 1.084 360 S CA -0.865 57.271 58.200 -0.107 0.000 1.107 360 S CB 1.203 64.284 63.200 -0.198 0.000 0.981 360 S HN 0.354 nan 8.310 nan 0.000 0.466 361 G N 3.573 112.379 108.800 0.011 0.000 2.614 361 G HA2 0.233 4.193 3.960 -0.001 0.000 0.239 361 G HA3 0.233 4.193 3.960 -0.001 0.000 0.239 361 G C -1.375 173.515 174.900 -0.016 0.000 1.240 361 G CA -1.094 44.003 45.100 -0.005 0.000 0.842 361 G HN 0.431 nan 8.290 nan 0.000 0.584 362 P HA -0.121 nan 4.420 nan 0.000 0.222 362 P C 1.760 178.869 177.300 -0.318 0.000 1.147 362 P CA 1.538 64.284 63.100 -0.590 0.000 0.790 362 P CB 0.146 31.283 31.700 -0.939 0.000 0.780 363 S N -2.279 113.416 115.700 -0.008 0.000 2.522 363 S HA -0.011 4.459 4.470 -0.001 0.000 0.227 363 S C 1.062 175.766 174.600 0.173 0.000 0.986 363 S CA -0.256 58.039 58.200 0.158 0.000 0.929 363 S CB -1.007 62.304 63.200 0.185 0.000 0.769 363 S HN 0.035 nan 8.310 nan 0.000 0.529 364 N N 2.266 121.091 118.700 0.209 0.000 2.479 364 N HA 0.128 4.867 4.740 -0.001 0.000 0.257 364 N C -0.570 175.135 175.510 0.326 0.000 1.232 364 N CA 0.431 53.620 53.050 0.231 0.000 0.920 364 N CB 1.222 39.819 38.487 0.184 0.000 1.105 364 N HN 0.333 nan 8.380 nan 0.000 0.444 365 S N 1.506 117.336 115.700 0.217 0.000 2.512 365 S HA 0.261 4.731 4.470 -0.001 0.000 0.161 365 S C -2.674 172.016 174.600 0.151 0.000 1.383 365 S CA -1.064 57.276 58.200 0.232 0.000 1.248 365 S CB 0.116 63.442 63.200 0.211 0.000 1.488 365 S HN 0.363 nan 8.310 nan 0.000 0.382 366 P HA 0.411 nan 4.420 nan 0.000 0.278 366 P C 0.731 178.086 177.300 0.091 0.000 1.266 366 P CA -0.416 62.719 63.100 0.058 0.000 0.807 366 P CB 1.017 32.706 31.700 -0.018 0.000 1.094 367 A N 1.362 124.255 122.820 0.120 0.000 2.168 367 A HA -0.124 4.195 4.320 -0.001 0.000 0.215 367 A C 1.252 178.983 177.584 0.245 0.000 1.152 367 A CA 1.150 53.306 52.037 0.198 0.000 0.716 367 A CB -1.185 17.965 19.000 0.250 0.000 0.794 367 A HN 0.706 nan 8.150 nan 0.000 0.465 368 N N -0.565 118.186 118.700 0.084 0.000 2.214 368 N HA 0.227 4.966 4.740 -0.001 0.000 0.214 368 N C -0.388 175.097 175.510 -0.043 0.000 1.132 368 N CA -0.121 52.889 53.050 -0.066 0.000 0.856 368 N CB -0.173 38.024 38.487 -0.484 0.000 1.020 368 N HN 0.369 nan 8.380 nan 0.000 0.509 369 I N 0.154 120.671 120.570 -0.088 0.000 2.418 369 I HA 0.586 4.755 4.170 -0.001 0.000 0.287 369 I C 0.500 176.425 176.117 -0.320 0.000 1.008 369 I CA -0.946 60.169 61.300 -0.309 0.000 1.104 369 I CB 1.893 39.483 38.000 -0.682 0.000 1.264 369 I HN 0.145 nan 8.210 nan 0.000 0.438 370 G N 4.197 112.767 108.800 -0.383 0.000 3.234 370 G HA2 0.919 4.878 3.960 -0.001 0.000 0.159 370 G HA3 0.919 4.878 3.960 -0.001 0.000 0.159 370 G C -1.305 173.153 174.900 -0.736 0.000 1.175 370 G CA -0.434 44.352 45.100 -0.522 0.000 0.900 370 G HN 0.741 nan 8.290 nan 0.000 0.621 371 A N -1.036 121.556 122.820 -0.380 0.000 2.604 371 A HA 0.801 5.120 4.320 -0.001 0.000 0.295 371 A C -1.003 176.596 177.584 0.024 0.000 1.067 371 A CA -0.525 51.403 52.037 -0.182 0.000 0.683 371 A CB 1.776 20.695 19.000 -0.136 0.000 1.281 371 A HN 0.701 nan 8.150 nan 0.000 0.407 372 R N 0.802 121.351 120.500 0.082 0.000 2.621 372 R HA 0.599 4.939 4.340 -0.001 0.000 0.292 372 R C 0.027 176.402 176.300 0.126 0.000 0.969 372 R CA -0.170 56.005 56.100 0.126 0.000 0.887 372 R CB 1.994 32.402 30.300 0.181 0.000 1.180 372 R HN 1.158 nan 8.270 nan 0.000 0.450 373 G N 2.042 110.906 108.800 0.107 0.000 2.420 373 G HA2 0.483 4.442 3.960 -0.001 0.000 0.284 373 G HA3 0.483 4.442 3.960 -0.001 0.000 0.284 373 G C -0.537 174.448 174.900 0.141 0.000 1.177 373 G CA -0.362 44.798 45.100 0.100 0.000 0.841 373 G HN 0.493 nan 8.290 nan 0.000 0.527 374 V N -1.435 118.566 119.914 0.145 0.000 3.130 374 V HA 0.883 5.003 4.120 -0.001 0.000 0.310 374 V C 0.022 176.222 176.094 0.175 0.000 1.158 374 V CA -0.781 61.641 62.300 0.205 0.000 1.029 374 V CB 1.101 33.036 31.823 0.188 0.000 1.057 374 V HN 1.626 nan 8.190 nan 0.000 0.436 375 C N -0.284 119.164 119.300 0.248 0.000 3.321 375 C HA 0.694 5.153 4.460 -0.001 0.000 0.329 375 C C -0.712 174.448 174.990 0.284 0.000 1.394 375 C CA -0.491 58.643 59.018 0.194 0.000 1.291 375 C CB 0.898 28.711 27.740 0.121 0.000 1.606 375 C HN 0.971 nan 8.230 nan 0.000 0.463 376 D N 0.722 121.246 120.400 0.207 0.000 2.382 376 D HA 0.219 4.858 4.640 -0.001 0.000 0.240 376 D C 0.021 176.538 176.300 0.361 0.000 1.146 376 D CA 0.560 54.705 54.000 0.242 0.000 0.897 376 D CB 0.251 41.132 40.800 0.135 0.000 1.197 376 D HN 0.722 nan 8.370 nan 0.000 0.432 377 H N 1.402 120.642 119.070 0.283 0.000 2.620 377 H HA 0.332 4.887 4.556 -0.001 0.000 0.313 377 H C -1.036 174.366 175.328 0.123 0.000 1.075 377 H CA -0.853 55.382 56.048 0.311 0.000 1.397 377 H CB 0.794 30.634 29.762 0.131 0.000 1.446 377 H HN 0.128 nan 8.280 nan 0.000 0.493 378 L N 7.321 128.372 121.223 -0.286 0.000 2.325 378 L HA 0.409 4.748 4.340 -0.001 0.000 0.281 378 L C -1.376 175.255 176.870 -0.398 0.000 1.004 378 L CA -0.407 54.270 54.840 -0.271 0.000 0.823 378 L CB 0.895 42.882 42.059 -0.119 0.000 1.236 378 L HN 0.561 nan 8.230 nan 0.000 0.415 379 I N 5.857 126.254 120.570 -0.288 0.000 2.404 379 I HA 0.420 4.590 4.170 -0.001 0.000 0.293 379 I C -0.368 175.756 176.117 0.011 0.000 0.992 379 I CA -0.351 60.896 61.300 -0.087 0.000 1.149 379 I CB 1.622 39.610 38.000 -0.020 0.000 1.315 379 I HN 0.579 nan 8.210 nan 0.000 0.446 380 L N 0.000 121.270 121.223 0.079 0.000 2.949 380 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 380 L CA 0.000 54.890 54.840 0.083 0.000 0.813 380 L CB 0.000 42.114 42.059 0.091 0.000 0.961 380 L HN 0.000 nan 8.230 nan 0.000 0.502