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 2ojp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFTGSIVAIV TPMDEKGNVX RASLKKLIDY HVASGTSAIV SVGTTGESAT DATA SEQUENCE LNHDEHADVV MMTLDLADGR IPVIAGTGAN ATAEAISLTQ RFNDSGIVGC DATA SEQUENCE LTVTPYYNRP SQEGLYQHFK AIAEHTDLPQ ILYNVPSRTG CDLLPETVGR DATA SEQUENCE LAKVKNIIGI XEATGNLTRV NQIKELVSDD FVLLSGDDAS ALDFMQYGGH DATA SEQUENCE GVISVTANVA ARDMAQMCKL AAEGHFAEAR VINERLMPLH NKLFVEPNPI DATA SEQUENCE PVKWACKELG LVATDTLRLP MTPITDSGRE TVRAALKHAG LL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.140 176.300 -0.266 0.000 1.140 1 M CA 0.000 55.140 55.300 -0.266 0.000 0.988 1 M CB 0.000 32.504 32.600 -0.160 0.000 1.302 2 F N 3.174 123.067 119.950 -0.095 0.000 2.543 2 F HA 0.439 4.969 4.527 0.005 0.000 0.375 2 F C 1.073 176.841 175.800 -0.053 0.000 1.075 2 F CA 1.042 58.996 58.000 -0.077 0.000 1.225 2 F CB 0.811 39.755 39.000 -0.093 0.000 1.099 2 F HN 0.558 nan 8.300 nan 0.000 0.561 3 T N 0.334 114.984 114.554 0.159 0.000 2.739 3 T HA 0.761 5.114 4.350 0.005 0.000 0.303 3 T C -0.116 174.643 174.700 0.098 0.000 1.389 3 T CA -0.404 61.772 62.100 0.126 0.000 1.001 3 T CB 1.249 70.172 68.868 0.092 0.000 1.436 3 T HN 1.338 nan 8.240 nan 0.000 0.500 4 G N 0.861 109.715 108.800 0.091 0.000 2.553 4 G HA2 -0.009 3.955 3.960 0.005 0.000 0.242 4 G HA3 -0.009 3.955 3.960 0.005 0.000 0.242 4 G C 0.028 174.957 174.900 0.047 0.000 1.277 4 G CA 0.008 45.145 45.100 0.062 0.000 0.910 4 G HN 1.867 nan 8.290 nan 0.000 0.576 5 S N 0.200 115.918 115.700 0.031 0.000 2.399 5 S HA 0.616 5.089 4.470 0.005 0.000 0.301 5 S C 0.286 174.879 174.600 -0.011 0.000 1.093 5 S CA -0.569 57.641 58.200 0.017 0.000 1.077 5 S CB -0.527 62.690 63.200 0.028 0.000 0.980 5 S HN 0.626 nan 8.310 nan 0.000 0.494 6 I N 5.216 125.765 120.570 -0.036 0.000 2.330 6 I HA 0.336 4.509 4.170 0.005 0.000 0.289 6 I C 0.026 176.074 176.117 -0.114 0.000 1.001 6 I CA -0.858 60.395 61.300 -0.079 0.000 1.193 6 I CB 1.755 39.701 38.000 -0.090 0.000 1.345 6 I HN 0.296 nan 8.210 nan 0.000 0.461 7 V N 6.897 126.705 119.914 -0.176 0.000 2.488 7 V HA 0.449 4.572 4.120 0.005 0.000 0.277 7 V C 0.712 176.705 176.094 -0.168 0.000 1.046 7 V CA -0.317 61.867 62.300 -0.193 0.000 0.986 7 V CB 1.359 32.932 31.823 -0.417 0.000 0.989 7 V HN 0.840 nan 8.190 nan 0.000 0.475 8 A N 8.013 130.766 122.820 -0.111 0.000 2.805 8 A HA 0.378 4.701 4.320 0.005 0.000 0.301 8 A C 0.155 177.700 177.584 -0.065 0.000 1.557 8 A CA -0.194 51.783 52.037 -0.099 0.000 1.254 8 A CB -0.521 18.430 19.000 -0.083 0.000 1.114 8 A HN 0.926 nan 8.150 nan 0.000 0.553 9 I N 3.507 124.030 120.570 -0.079 0.000 2.648 9 I HA 0.145 4.318 4.170 0.005 0.000 0.284 9 I C 0.755 176.863 176.117 -0.016 0.000 1.153 9 I CA -0.264 61.017 61.300 -0.032 0.000 1.426 9 I CB 1.072 39.050 38.000 -0.037 0.000 1.381 9 I HN 0.564 nan 8.210 nan 0.000 0.571 10 V N 3.826 123.745 119.914 0.008 0.000 3.139 10 V HA 0.119 4.242 4.120 0.005 0.000 0.307 10 V C 0.309 176.397 176.094 -0.010 0.000 1.095 10 V CA -0.275 62.021 62.300 -0.006 0.000 1.160 10 V CB 0.576 32.396 31.823 -0.004 0.000 1.003 10 V HN 0.777 nan 8.190 nan 0.000 0.489 11 T N 5.771 120.313 114.554 -0.021 0.000 2.910 11 T HA 0.395 4.748 4.350 0.005 0.000 0.323 11 T C -2.420 172.272 174.700 -0.015 0.000 1.091 11 T CA -0.711 61.376 62.100 -0.020 0.000 0.960 11 T CB 0.621 69.469 68.868 -0.034 0.000 1.024 11 T HN 0.800 nan 8.240 nan 0.000 0.509 12 P HA 0.312 nan 4.420 nan 0.000 0.271 12 P C -0.662 176.631 177.300 -0.012 0.000 1.216 12 P CA -0.310 62.781 63.100 -0.015 0.000 0.771 12 P CB 0.658 32.348 31.700 -0.017 0.000 0.864 13 M N 1.775 121.367 119.600 -0.013 0.000 2.591 13 M HA 0.283 4.766 4.480 0.005 0.000 0.306 13 M C 0.330 176.625 176.300 -0.010 0.000 1.190 13 M CA -0.814 54.481 55.300 -0.009 0.000 0.889 13 M CB 1.836 34.431 32.600 -0.007 0.000 1.728 13 M HN 0.310 nan 8.290 nan 0.000 0.458 14 D N 0.091 120.487 120.400 -0.007 0.000 2.414 14 D HA 0.057 4.700 4.640 0.005 0.000 0.259 14 D C 0.666 176.963 176.300 -0.004 0.000 1.269 14 D CA -0.323 53.673 54.000 -0.007 0.000 1.028 14 D CB 0.290 41.087 40.800 -0.005 0.000 1.093 14 D HN 0.426 nan 8.370 nan 0.000 0.545 15 E N -1.411 118.787 120.200 -0.003 0.000 2.265 15 E HA -0.097 4.256 4.350 0.005 0.000 0.196 15 E C 1.302 177.901 176.600 -0.000 0.000 0.996 15 E CA 0.858 57.258 56.400 -0.001 0.000 0.832 15 E CB -0.287 29.413 29.700 -0.001 0.000 0.756 15 E HN 0.343 nan 8.360 nan 0.000 0.491 16 K N -1.159 119.240 120.400 -0.001 0.000 2.426 16 K HA 0.194 4.517 4.320 0.005 0.000 0.193 16 K C 1.526 178.126 176.600 -0.001 0.000 1.028 16 K CA 0.641 56.928 56.287 -0.000 0.000 1.047 16 K CB 0.445 32.945 32.500 0.000 0.000 0.821 16 K HN 0.358 nan 8.250 nan 0.000 0.513 17 G N 1.621 110.420 108.800 -0.002 0.000 2.141 17 G HA2 -0.212 3.751 3.960 0.005 0.000 0.231 17 G HA3 -0.212 3.751 3.960 0.005 0.000 0.231 17 G C -0.156 174.743 174.900 -0.002 0.000 0.984 17 G CA -0.327 44.771 45.100 -0.003 0.000 0.660 17 G HN 0.254 nan 8.290 nan 0.000 0.525 18 N N -0.174 118.526 118.700 0.000 0.000 2.508 18 N HA 0.505 5.249 4.740 0.005 0.000 0.285 18 N C 0.789 176.301 175.510 0.003 0.000 1.144 18 N CA -0.037 53.015 53.050 0.004 0.000 0.978 18 N CB 2.105 40.596 38.487 0.006 0.000 1.180 18 N HN 0.236 nan 8.380 nan 0.000 0.484 22 A N 0.820 123.639 122.820 -0.001 0.000 1.902 22 A HA -0.057 4.267 4.320 0.005 0.000 0.217 22 A C 1.864 179.441 177.584 -0.010 0.000 1.181 22 A CA 2.078 54.112 52.037 -0.005 0.000 0.623 22 A CB -0.433 18.561 19.000 -0.010 0.000 0.818 22 A HN 0.348 nan 8.150 nan 0.000 0.443 23 S N -0.600 115.091 115.700 -0.015 0.000 2.387 23 S HA -0.089 4.384 4.470 0.005 0.000 0.226 23 S C 1.829 176.422 174.600 -0.011 0.000 1.026 23 S CA 1.226 59.411 58.200 -0.025 0.000 0.972 23 S CB -0.373 62.808 63.200 -0.033 0.000 0.814 23 S HN 0.469 nan 8.310 nan 0.000 0.477 24 L N 2.379 123.603 121.223 0.002 0.000 2.046 24 L HA -0.022 4.322 4.340 0.005 0.000 0.208 24 L C 2.159 179.048 176.870 0.032 0.000 1.077 24 L CA 1.821 56.672 54.840 0.020 0.000 0.747 24 L CB -0.565 41.505 42.059 0.019 0.000 0.896 24 L HN 0.155 nan 8.230 nan 0.000 0.432 25 K N -0.367 120.046 120.400 0.022 0.000 2.032 25 K HA -0.279 4.044 4.320 0.005 0.000 0.209 25 K C 2.337 178.955 176.600 0.029 0.000 1.048 25 K CA 1.927 58.229 56.287 0.026 0.000 0.927 25 K CB -0.164 32.345 32.500 0.016 0.000 0.712 25 K HN 0.312 nan 8.250 nan 0.000 0.441 26 K N 0.698 121.105 120.400 0.012 0.000 2.057 26 K HA -0.123 4.201 4.320 0.005 0.000 0.207 26 K C 2.194 178.808 176.600 0.022 0.000 1.049 26 K CA 1.325 57.613 56.287 0.001 0.000 0.931 26 K CB -0.085 32.393 32.500 -0.036 0.000 0.714 26 K HN 0.149 nan 8.250 nan 0.000 0.440 27 L N 0.675 121.914 121.223 0.027 0.000 2.012 27 L HA -0.215 4.128 4.340 0.005 0.000 0.210 27 L C 2.403 179.394 176.870 0.202 0.000 1.073 27 L CA 1.281 56.174 54.840 0.088 0.000 0.748 27 L CB -0.404 41.721 42.059 0.110 0.000 0.891 27 L HN 0.249 nan 8.230 nan 0.000 0.431 28 I N -0.306 120.363 120.570 0.164 0.000 2.226 28 I HA -0.292 3.881 4.170 0.005 0.000 0.245 28 I C 2.137 178.329 176.117 0.124 0.000 1.100 28 I CA 1.163 62.562 61.300 0.165 0.000 1.374 28 I CB -0.425 37.633 38.000 0.096 0.000 1.057 28 I HN 0.256 nan 8.210 nan 0.000 0.413 29 D N 0.191 120.643 120.400 0.086 0.000 2.123 29 D HA -0.260 4.384 4.640 0.005 0.000 0.196 29 D C 1.918 178.257 176.300 0.065 0.000 0.992 29 D CA 1.466 55.503 54.000 0.062 0.000 0.833 29 D CB -0.455 40.373 40.800 0.046 0.000 0.954 29 D HN 0.411 nan 8.370 nan 0.000 0.455 30 Y N 1.245 121.494 120.300 -0.084 0.000 2.181 30 Y HA -0.243 4.310 4.550 0.005 0.000 0.288 30 Y C 2.338 178.125 175.900 -0.188 0.000 1.146 30 Y CA 1.738 59.738 58.100 -0.166 0.000 1.164 30 Y CB -0.335 37.969 38.460 -0.259 0.000 0.982 30 Y HN 0.117 nan 8.280 nan 0.000 0.515 31 H N -1.039 117.966 119.070 -0.109 0.000 2.395 31 H HA -0.086 4.473 4.556 0.005 0.000 0.299 31 H C 2.522 177.767 175.328 -0.138 0.000 1.070 31 H CA 1.611 57.538 56.048 -0.200 0.000 1.356 31 H CB -0.477 29.248 29.762 -0.061 0.000 1.401 31 H HN 0.346 nan 8.280 nan 0.000 0.524 32 V N 1.230 121.165 119.914 0.035 0.000 2.295 32 V HA -0.245 3.878 4.120 0.005 0.000 0.246 32 V C 2.805 178.878 176.094 -0.035 0.000 1.049 32 V CA 1.697 64.001 62.300 0.007 0.000 1.024 32 V CB -1.001 30.833 31.823 0.019 0.000 0.648 32 V HN 0.451 nan 8.190 nan 0.000 0.447 33 A N -0.658 122.126 122.820 -0.061 0.000 2.015 33 A HA -0.148 4.176 4.320 0.005 0.000 0.219 33 A C 2.357 179.876 177.584 -0.110 0.000 1.163 33 A CA 2.008 54.004 52.037 -0.069 0.000 0.646 33 A CB -0.414 18.557 19.000 -0.048 0.000 0.806 33 A HN 0.524 nan 8.150 nan 0.000 0.448 34 S N -1.903 113.678 115.700 -0.198 0.000 2.501 34 S HA 0.355 4.828 4.470 0.005 0.000 0.220 34 S C 1.363 175.894 174.600 -0.114 0.000 0.997 34 S CA 0.739 58.806 58.200 -0.221 0.000 0.919 34 S CB 0.217 63.134 63.200 -0.472 0.000 0.778 34 S HN 1.624 nan 8.310 nan 0.000 0.523 35 G N 2.013 110.769 108.800 -0.073 0.000 2.132 35 G HA2 -0.232 3.731 3.960 0.005 0.000 0.228 35 G HA3 -0.232 3.731 3.960 0.005 0.000 0.228 35 G C 0.072 174.962 174.900 -0.016 0.000 1.000 35 G CA 0.078 45.157 45.100 -0.034 0.000 0.693 35 G HN 0.423 nan 8.290 nan 0.000 0.515 36 T N 1.030 115.581 114.554 -0.005 0.000 2.928 36 T HA 0.368 4.721 4.350 0.005 0.000 0.305 36 T C 1.706 176.405 174.700 -0.003 0.000 1.035 36 T CA 0.682 62.787 62.100 0.009 0.000 1.145 36 T CB 1.344 70.239 68.868 0.046 0.000 0.963 36 T HN 0.242 nan 8.240 nan 0.000 0.545 37 S N 1.609 117.308 115.700 -0.002 0.000 2.395 37 S HA 0.317 4.790 4.470 0.005 0.000 0.225 37 S C 0.885 175.498 174.600 0.021 0.000 1.027 37 S CA 0.549 58.757 58.200 0.014 0.000 0.965 37 S CB 0.067 63.288 63.200 0.034 0.000 0.812 37 S HN 0.956 nan 8.310 nan 0.000 0.482 38 A N 0.019 122.837 122.820 -0.004 0.000 2.601 38 A HA 0.722 5.045 4.320 0.005 0.000 0.291 38 A C -1.744 175.788 177.584 -0.087 0.000 1.075 38 A CA -0.732 51.302 52.037 -0.005 0.000 0.671 38 A CB 0.757 19.800 19.000 0.072 0.000 1.277 38 A HN 0.189 nan 8.150 nan 0.000 0.417 39 I N 1.042 121.557 120.570 -0.092 0.000 2.378 39 I HA 0.395 4.568 4.170 0.005 0.000 0.291 39 I C -0.658 175.379 176.117 -0.132 0.000 0.992 39 I CA -0.955 60.260 61.300 -0.142 0.000 1.154 39 I CB 1.926 39.855 38.000 -0.118 0.000 1.315 39 I HN 0.323 nan 8.210 nan 0.000 0.448 40 V N 5.340 125.161 119.914 -0.156 0.000 2.408 40 V HA 0.161 4.284 4.120 0.005 0.000 0.267 40 V C 0.391 176.410 176.094 -0.126 0.000 1.047 40 V CA -0.055 62.152 62.300 -0.156 0.000 0.937 40 V CB 1.267 32.979 31.823 -0.184 0.000 0.999 40 V HN 0.770 nan 8.190 nan 0.000 0.472 41 S N 4.065 119.694 115.700 -0.119 0.000 2.442 41 S HA 0.463 4.936 4.470 0.005 0.000 0.297 41 S C 0.192 174.728 174.600 -0.105 0.000 1.131 41 S CA -0.411 57.728 58.200 -0.103 0.000 1.092 41 S CB 0.930 64.068 63.200 -0.104 0.000 0.998 41 S HN 1.082 nan 8.310 nan 0.000 0.478 42 V N 3.738 123.580 119.914 -0.120 0.000 5.767 42 V HA -0.197 3.926 4.120 0.005 0.000 0.311 42 V C 1.084 177.109 176.094 -0.114 0.000 0.532 42 V CA 1.015 63.199 62.300 -0.193 0.000 0.659 42 V CB -2.647 28.899 31.823 -0.462 0.000 0.353 42 V HN 0.980 nan 8.190 nan 0.000 1.082 43 G N 0.366 109.126 108.800 -0.066 0.000 2.494 43 G HA2 0.420 4.383 3.960 0.005 0.000 0.270 43 G HA3 0.420 4.383 3.960 0.005 0.000 0.270 43 G C 1.006 175.917 174.900 0.018 0.000 1.423 43 G CA 0.447 45.540 45.100 -0.012 0.000 1.055 43 G HN 0.431 nan 8.290 nan 0.000 0.536 44 T N 0.174 114.779 114.554 0.085 0.000 2.684 44 T HA -0.144 4.210 4.350 0.005 0.000 0.267 44 T C 2.564 177.286 174.700 0.036 0.000 1.036 44 T CA 2.061 64.213 62.100 0.087 0.000 1.148 44 T CB -0.557 68.416 68.868 0.176 0.000 0.863 44 T HN 0.420 nan 8.240 nan 0.000 0.436 45 T N 1.096 115.667 114.554 0.028 0.000 2.929 45 T HA 0.017 4.370 4.350 0.005 0.000 0.271 45 T C 1.971 176.660 174.700 -0.019 0.000 1.085 45 T CA 1.078 63.181 62.100 0.006 0.000 1.125 45 T CB -0.463 68.406 68.868 0.002 0.000 0.874 45 T HN 0.525 nan 8.240 nan 0.000 0.494 46 G N 0.629 109.409 108.800 -0.034 0.000 3.181 46 G HA2 0.170 4.133 3.960 0.005 0.000 0.219 46 G HA3 0.170 4.133 3.960 0.005 0.000 0.219 46 G C 0.064 174.926 174.900 -0.064 0.000 1.182 46 G CA -0.320 44.748 45.100 -0.053 0.000 0.791 46 G HN 0.560 nan 8.290 nan 0.000 0.537 47 E N -0.086 120.085 120.200 -0.048 0.000 2.320 47 E HA -0.272 4.081 4.350 0.005 0.000 0.234 47 E C 1.819 178.374 176.600 -0.075 0.000 1.183 47 E CA 0.219 56.588 56.400 -0.052 0.000 0.713 47 E CB -1.525 28.149 29.700 -0.043 0.000 1.226 47 E HN 0.630 nan 8.360 nan 0.000 0.382 48 S N -0.786 114.864 115.700 -0.084 0.000 2.387 48 S HA -0.264 4.209 4.470 0.005 0.000 0.230 48 S C 2.120 176.694 174.600 -0.043 0.000 1.035 48 S CA 1.091 59.233 58.200 -0.097 0.000 1.014 48 S CB -0.113 63.075 63.200 -0.021 0.000 0.836 48 S HN 0.557 nan 8.310 nan 0.000 0.466 49 A N 1.835 124.620 122.820 -0.059 0.000 1.972 49 A HA -0.012 4.311 4.320 0.005 0.000 0.219 49 A C 2.426 179.975 177.584 -0.058 0.000 1.169 49 A CA 1.934 53.927 52.037 -0.074 0.000 0.635 49 A CB -1.178 17.752 19.000 -0.116 0.000 0.810 49 A HN 0.834 nan 8.150 nan 0.000 0.446 50 T N -3.088 111.434 114.554 -0.053 0.000 3.054 50 T HA 0.526 4.879 4.350 0.005 0.000 0.255 50 T C 0.220 174.899 174.700 -0.036 0.000 1.035 50 T CA -0.313 61.760 62.100 -0.044 0.000 0.941 50 T CB -0.276 68.568 68.868 -0.039 0.000 1.026 50 T HN 0.154 nan 8.240 nan 0.000 0.533 51 L N 3.626 124.827 121.223 -0.035 0.000 2.275 51 L HA 0.478 4.821 4.340 0.005 0.000 0.288 51 L C 0.296 177.161 176.870 -0.008 0.000 1.046 51 L CA -1.129 53.704 54.840 -0.013 0.000 0.805 51 L CB 0.923 42.970 42.059 -0.020 0.000 1.193 51 L HN 0.295 nan 8.230 nan 0.000 0.426 52 N N 0.548 119.242 118.700 -0.010 0.000 2.317 52 N HA -0.035 4.708 4.740 0.005 0.000 0.245 52 N C 0.724 176.249 175.510 0.025 0.000 1.294 52 N CA 0.051 53.067 53.050 -0.057 0.000 0.924 52 N CB 0.288 38.760 38.487 -0.025 0.000 1.186 52 N HN 0.463 nan 8.380 nan 0.000 0.495 53 H N -1.720 117.410 119.070 0.100 0.000 2.421 53 H HA -0.070 4.488 4.556 0.005 0.000 0.298 53 H C 0.517 175.888 175.328 0.071 0.000 1.087 53 H CA 1.559 57.653 56.048 0.077 0.000 1.330 53 H CB 0.209 29.971 29.762 0.001 0.000 1.388 53 H HN 0.583 nan 8.280 nan 0.000 0.526 54 D N 0.378 120.877 120.400 0.164 0.000 2.162 54 D HA -0.096 4.547 4.640 0.005 0.000 0.203 54 D C 1.830 178.210 176.300 0.133 0.000 0.967 54 D CA 0.786 54.853 54.000 0.112 0.000 0.840 54 D CB -0.104 40.739 40.800 0.071 0.000 0.972 54 D HN 0.518 nan 8.370 nan 0.000 0.482 55 E N -0.115 120.162 120.200 0.130 0.000 2.077 55 E HA -0.187 4.166 4.350 0.005 0.000 0.193 55 E C 1.942 178.652 176.600 0.185 0.000 0.989 55 E CA 0.696 57.168 56.400 0.120 0.000 0.800 55 E CB -0.135 29.611 29.700 0.077 0.000 0.746 55 E HN 0.499 nan 8.360 nan 0.000 0.452 56 H N 0.190 119.331 119.070 0.117 0.000 2.290 56 H HA -0.148 4.411 4.556 0.004 0.000 0.298 56 H C 2.128 177.612 175.328 0.261 0.000 1.087 56 H CA 1.468 57.620 56.048 0.174 0.000 1.291 56 H CB 0.039 29.935 29.762 0.223 0.000 1.369 56 H HN 0.183 nan 8.280 nan 0.000 0.492 57 A N 0.739 123.840 122.820 0.468 0.000 1.917 57 A HA -0.235 4.088 4.320 0.005 0.000 0.219 57 A C 2.004 179.785 177.584 0.329 0.000 1.182 57 A CA 2.079 54.376 52.037 0.433 0.000 0.633 57 A CB -0.512 18.557 19.000 0.116 0.000 0.819 57 A HN 0.580 nan 8.150 nan 0.000 0.448 58 D N -0.428 120.099 120.400 0.212 0.000 2.117 58 D HA -0.087 4.556 4.640 0.005 0.000 0.197 58 D C 2.028 178.405 176.300 0.128 0.000 0.987 58 D CA 1.353 55.438 54.000 0.143 0.000 0.829 58 D CB -0.488 40.372 40.800 0.100 0.000 0.961 58 D HN 0.233 nan 8.370 nan 0.000 0.460 59 V N 0.576 120.569 119.914 0.132 0.000 2.358 59 V HA -0.188 3.935 4.120 0.005 0.000 0.246 59 V C 2.611 178.745 176.094 0.067 0.000 1.047 59 V CA 0.960 63.307 62.300 0.078 0.000 1.035 59 V CB -0.382 31.466 31.823 0.041 0.000 0.658 59 V HN 0.063 nan 8.190 nan 0.000 0.452 60 V N -0.500 119.475 119.914 0.102 0.000 2.295 60 V HA -0.284 3.839 4.120 0.005 0.000 0.246 60 V C 2.505 178.625 176.094 0.043 0.000 1.049 60 V CA 1.916 64.222 62.300 0.009 0.000 1.024 60 V CB -0.602 31.114 31.823 -0.177 0.000 0.648 60 V HN 0.408 nan 8.190 nan 0.000 0.447 61 M N -1.110 118.565 119.600 0.125 0.000 2.175 61 M HA -0.140 4.343 4.480 0.005 0.000 0.264 61 M C 2.163 178.503 176.300 0.068 0.000 1.063 61 M CA 1.773 57.138 55.300 0.109 0.000 1.119 61 M CB -1.142 31.538 32.600 0.135 0.000 1.377 61 M HN 0.396 nan 8.290 nan 0.000 0.415 62 M N -0.203 119.435 119.600 0.063 0.000 2.159 62 M HA -0.177 4.306 4.480 0.005 0.000 0.263 62 M C 1.773 178.093 176.300 0.033 0.000 1.063 62 M CA 1.586 56.913 55.300 0.045 0.000 1.110 62 M CB -0.149 32.477 32.600 0.043 0.000 1.374 62 M HN 0.199 nan 8.290 nan 0.000 0.411 63 T N 1.303 115.873 114.554 0.026 0.000 2.777 63 T HA -0.084 4.269 4.350 0.005 0.000 0.266 63 T C 1.714 176.423 174.700 0.014 0.000 1.040 63 T CA 1.326 63.435 62.100 0.015 0.000 1.141 63 T CB -0.320 68.545 68.868 -0.005 0.000 0.868 63 T HN 0.367 nan 8.240 nan 0.000 0.444 64 L N 0.965 122.197 121.223 0.015 0.000 2.012 64 L HA -0.143 4.201 4.340 0.005 0.000 0.210 64 L C 2.623 179.508 176.870 0.025 0.000 1.073 64 L CA 1.462 56.313 54.840 0.018 0.000 0.748 64 L CB -0.495 41.580 42.059 0.026 0.000 0.891 64 L HN 0.213 nan 8.230 nan 0.000 0.431 65 D N 0.203 120.621 120.400 0.030 0.000 2.092 65 D HA -0.194 4.449 4.640 0.005 0.000 0.193 65 D C 2.238 178.553 176.300 0.025 0.000 0.994 65 D CA 1.544 55.561 54.000 0.028 0.000 0.828 65 D CB -0.077 40.742 40.800 0.031 0.000 0.963 65 D HN 0.202 nan 8.370 nan 0.000 0.450 66 L N 0.011 121.249 121.223 0.026 0.000 2.093 66 L HA -0.048 4.295 4.340 0.005 0.000 0.208 66 L C 2.673 179.559 176.870 0.027 0.000 1.085 66 L CA 0.982 55.837 54.840 0.026 0.000 0.755 66 L CB -0.521 41.555 42.059 0.028 0.000 0.904 66 L HN 0.032 nan 8.230 nan 0.000 0.435 67 A N -0.510 122.325 122.820 0.026 0.000 1.908 67 A HA -0.295 4.028 4.320 0.005 0.000 0.218 67 A C 1.244 178.841 177.584 0.021 0.000 1.181 67 A CA 1.631 53.683 52.037 0.025 0.000 0.627 67 A CB -0.500 18.512 19.000 0.020 0.000 0.818 67 A HN 0.550 nan 8.150 nan 0.000 0.445 68 D N -3.232 117.180 120.400 0.019 0.000 2.723 68 D HA -0.112 4.531 4.640 0.005 0.000 0.236 68 D C 0.903 177.211 176.300 0.014 0.000 1.138 68 D CA 1.961 55.971 54.000 0.017 0.000 0.676 68 D CB -1.568 39.241 40.800 0.016 0.000 1.069 68 D HN 1.531 nan 8.370 nan 0.000 0.430 69 G N -0.562 108.246 108.800 0.014 0.000 2.184 69 G HA2 -0.438 3.525 3.960 0.005 0.000 0.264 69 G HA3 -0.438 3.525 3.960 0.005 0.000 0.264 69 G C 1.212 176.118 174.900 0.009 0.000 0.975 69 G CA 0.713 45.820 45.100 0.011 0.000 0.642 69 G HN 0.571 nan 8.290 nan 0.000 0.536 70 R N -0.634 119.873 120.500 0.011 0.000 2.200 70 R HA 0.484 4.827 4.340 0.005 0.000 0.208 70 R C 1.071 177.378 176.300 0.011 0.000 1.033 70 R CA 1.154 57.261 56.100 0.010 0.000 1.000 70 R CB 0.524 30.832 30.300 0.014 0.000 0.906 70 R HN 0.560 nan 8.270 nan 0.000 0.462 71 I N 0.929 121.507 120.570 0.014 0.000 2.680 71 I HA 0.315 4.489 4.170 0.005 0.000 0.291 71 I C -2.772 173.354 176.117 0.015 0.000 1.244 71 I CA -2.823 58.486 61.300 0.014 0.000 1.042 71 I CB 2.515 40.526 38.000 0.019 0.000 1.277 71 I HN -0.174 nan 8.210 nan 0.000 0.423 72 P HA 0.220 nan 4.420 nan 0.000 0.271 72 P C -1.280 176.038 177.300 0.030 0.000 1.218 72 P CA -0.198 62.927 63.100 0.041 0.000 0.780 72 P CB 0.845 32.593 31.700 0.081 0.000 0.901 73 V N 4.243 124.171 119.914 0.022 0.000 2.487 73 V HA 0.396 4.520 4.120 0.005 0.000 0.298 73 V C 0.187 176.261 176.094 -0.033 0.000 1.028 73 V CA -0.469 61.819 62.300 -0.021 0.000 0.860 73 V CB 1.531 33.333 31.823 -0.035 0.000 0.991 73 V HN 0.383 nan 8.190 nan 0.000 0.427 74 I N 3.793 124.310 120.570 -0.087 0.000 2.378 74 I HA 0.677 4.850 4.170 0.005 0.000 0.291 74 I C 0.502 176.520 176.117 -0.164 0.000 0.992 74 I CA -0.400 60.818 61.300 -0.137 0.000 1.154 74 I CB 1.822 39.676 38.000 -0.244 0.000 1.315 74 I HN 0.695 nan 8.210 nan 0.000 0.448 75 A N 4.699 127.404 122.820 -0.192 0.000 2.328 75 A HA 0.657 4.980 4.320 0.005 0.000 0.284 75 A C 0.454 177.981 177.584 -0.095 0.000 1.160 75 A CA -0.431 51.448 52.037 -0.262 0.000 0.818 75 A CB 0.457 19.089 19.000 -0.614 0.000 1.087 75 A HN 0.842 nan 8.150 nan 0.000 0.504 76 G N 1.015 109.815 108.800 0.001 0.000 2.354 76 G HA2 0.419 4.382 3.960 0.005 0.000 0.266 76 G HA3 0.419 4.382 3.960 0.005 0.000 0.266 76 G C 0.608 175.697 174.900 0.314 0.000 1.242 76 G CA 0.550 45.731 45.100 0.136 0.000 0.923 76 G HN 1.231 nan 8.290 nan 0.000 0.476 77 T N -0.237 114.481 114.554 0.272 0.000 3.275 77 T HA 0.364 4.717 4.350 0.005 0.000 0.298 77 T C 0.962 175.827 174.700 0.275 0.000 0.988 77 T CA 0.183 62.450 62.100 0.279 0.000 0.936 77 T CB 0.456 69.463 68.868 0.230 0.000 1.159 77 T HN 0.693 nan 8.240 nan 0.000 0.519 78 G N 0.801 109.800 108.800 0.331 0.000 2.483 78 G HA2 0.611 4.575 3.960 0.005 0.000 0.248 78 G HA3 0.611 4.575 3.960 0.005 0.000 0.248 78 G C -0.321 174.786 174.900 0.345 0.000 1.248 78 G CA -0.082 45.229 45.100 0.352 0.000 0.838 78 G HN 0.868 nan 8.290 nan 0.000 0.566 79 A N 1.593 124.572 122.820 0.266 0.000 2.606 79 A HA 0.604 4.927 4.320 0.005 0.000 0.293 79 A C 0.508 178.019 177.584 -0.121 0.000 1.082 79 A CA -0.507 51.629 52.037 0.165 0.000 0.685 79 A CB 1.349 20.447 19.000 0.163 0.000 1.284 79 A HN 0.741 nan 8.150 nan 0.000 0.408 80 N N 0.343 118.783 118.700 -0.433 0.000 2.353 80 N HA 0.269 5.012 4.740 0.005 0.000 0.185 80 N C 0.242 175.582 175.510 -0.285 0.000 1.098 80 N CA 0.798 53.487 53.050 -0.602 0.000 0.872 80 N CB 0.346 38.252 38.487 -0.969 0.000 0.970 80 N HN 0.897 nan 8.380 nan 0.000 0.467 81 A N -0.105 122.650 122.820 -0.107 0.000 2.288 81 A HA 0.544 4.867 4.320 0.005 0.000 0.320 81 A C 0.933 178.547 177.584 0.050 0.000 1.217 81 A CA -0.575 51.444 52.037 -0.029 0.000 0.840 81 A CB 0.717 19.711 19.000 -0.010 0.000 1.179 81 A HN 0.148 nan 8.150 nan 0.000 0.504 82 T N 2.235 116.837 114.554 0.080 0.000 2.720 82 T HA -0.162 4.191 4.350 0.005 0.000 0.268 82 T C 2.265 176.905 174.700 -0.100 0.000 1.037 82 T CA 2.134 64.246 62.100 0.021 0.000 1.144 82 T CB -0.244 68.630 68.868 0.010 0.000 0.864 82 T HN 0.912 nan 8.240 nan 0.000 0.444 83 A N 1.648 124.418 122.820 -0.083 0.000 1.908 83 A HA -0.190 4.133 4.320 0.005 0.000 0.218 83 A C 2.237 179.751 177.584 -0.117 0.000 1.181 83 A CA 1.757 53.726 52.037 -0.114 0.000 0.627 83 A CB -0.559 18.393 19.000 -0.081 0.000 0.818 83 A HN 0.584 nan 8.150 nan 0.000 0.445 84 E N -0.520 119.634 120.200 -0.077 0.000 2.106 84 E HA -0.054 4.299 4.350 0.005 0.000 0.192 84 E C 2.352 178.888 176.600 -0.108 0.000 0.984 84 E CA 0.765 57.107 56.400 -0.098 0.000 0.806 84 E CB -0.260 29.439 29.700 -0.003 0.000 0.750 84 E HN 0.627 nan 8.360 nan 0.000 0.458 85 A N 1.363 124.151 122.820 -0.053 0.000 1.902 85 A HA -0.181 4.143 4.320 0.005 0.000 0.217 85 A C 2.167 179.693 177.584 -0.096 0.000 1.181 85 A CA 1.078 53.090 52.037 -0.042 0.000 0.623 85 A CB -0.592 18.367 19.000 -0.069 0.000 0.818 85 A HN 0.129 nan 8.150 nan 0.000 0.443 86 I N -0.752 119.723 120.570 -0.159 0.000 2.179 86 I HA -0.238 3.936 4.170 0.005 0.000 0.242 86 I C 2.874 178.901 176.117 -0.151 0.000 1.088 86 I CA 1.591 62.783 61.300 -0.180 0.000 1.357 86 I CB -0.313 37.491 38.000 -0.327 0.000 1.051 86 I HN 0.431 nan 8.210 nan 0.000 0.409 87 S N 0.982 116.575 115.700 -0.177 0.000 2.359 87 S HA -0.173 4.300 4.470 0.005 0.000 0.224 87 S C 2.108 176.560 174.600 -0.247 0.000 1.035 87 S CA 1.367 59.447 58.200 -0.200 0.000 1.018 87 S CB -0.343 62.722 63.200 -0.224 0.000 0.876 87 S HN 0.316 nan 8.310 nan 0.000 0.448 88 L N 0.651 121.718 121.223 -0.260 0.000 2.012 88 L HA -0.128 4.215 4.340 0.005 0.000 0.210 88 L C 2.795 179.555 176.870 -0.182 0.000 1.073 88 L CA 1.823 56.498 54.840 -0.276 0.000 0.748 88 L CB -0.991 40.986 42.059 -0.137 0.000 0.891 88 L HN 0.376 nan 8.230 nan 0.000 0.431 89 T N -1.139 113.394 114.554 -0.034 0.000 2.684 89 T HA -0.264 4.089 4.350 0.005 0.000 0.267 89 T C 1.832 176.537 174.700 0.009 0.000 1.036 89 T CA 1.378 63.520 62.100 0.070 0.000 1.148 89 T CB -0.212 68.692 68.868 0.061 0.000 0.863 89 T HN 0.381 nan 8.240 nan 0.000 0.436 90 Q N 0.215 119.977 119.800 -0.064 0.000 2.170 90 Q HA -0.088 4.255 4.340 0.005 0.000 0.203 90 Q C 2.507 178.425 176.000 -0.136 0.000 0.976 90 Q CA 1.083 56.846 55.803 -0.065 0.000 0.858 90 Q CB -0.163 28.538 28.738 -0.063 0.000 0.907 90 Q HN 0.224 nan 8.270 nan 0.000 0.433 91 R N 0.244 120.566 120.500 -0.297 0.000 2.117 91 R HA -0.153 4.190 4.340 0.005 0.000 0.243 91 R C 0.970 177.004 176.300 -0.442 0.000 1.143 91 R CA 1.528 57.347 56.100 -0.470 0.000 0.968 91 R CB -0.137 29.687 30.300 -0.795 0.000 0.863 91 R HN 0.182 nan 8.270 nan 0.000 0.444 92 F N -0.051 119.890 119.950 -0.015 0.000 2.727 92 F HA 0.299 4.828 4.527 0.003 0.000 0.302 92 F C 0.095 175.902 175.800 0.011 0.000 1.097 92 F CA -0.768 57.234 58.000 0.004 0.000 1.330 92 F CB -0.423 38.583 39.000 0.010 0.000 1.084 92 F HN -0.173 nan 8.300 nan 0.000 0.578 93 N N 1.535 120.306 118.700 0.119 0.000 2.411 93 N HA -0.022 4.721 4.740 0.005 0.000 0.261 93 N C 0.197 175.751 175.510 0.072 0.000 1.248 93 N CA 0.767 53.868 53.050 0.084 0.000 0.885 93 N CB 0.008 38.521 38.487 0.043 0.000 1.062 93 N HN 0.111 nan 8.380 nan 0.000 0.471 94 D N -1.045 119.397 120.400 0.071 0.000 3.012 94 D HA -0.183 4.460 4.640 0.005 0.000 0.222 94 D C 0.811 177.153 176.300 0.070 0.000 1.167 94 D CA 1.450 55.484 54.000 0.057 0.000 0.854 94 D CB -1.329 39.494 40.800 0.038 0.000 1.107 94 D HN 0.575 nan 8.370 nan 0.000 0.421 95 S N -1.881 113.881 115.700 0.104 0.000 2.436 95 S HA 0.284 4.757 4.470 0.005 0.000 0.228 95 S C 1.944 176.594 174.600 0.083 0.000 1.014 95 S CA 1.320 59.593 58.200 0.121 0.000 0.950 95 S CB 0.837 64.169 63.200 0.220 0.000 0.784 95 S HN 1.033 nan 8.310 nan 0.000 0.504 96 G N 1.521 110.362 108.800 0.068 0.000 2.255 96 G HA2 -0.167 3.797 3.960 0.005 0.000 0.196 96 G HA3 -0.167 3.797 3.960 0.005 0.000 0.196 96 G C 0.148 175.072 174.900 0.039 0.000 0.998 96 G CA -0.287 44.841 45.100 0.047 0.000 0.656 96 G HN 0.965 nan 8.290 nan 0.000 0.490 97 I N 0.442 121.035 120.570 0.039 0.000 2.892 97 I HA 0.490 4.663 4.170 0.005 0.000 0.287 97 I C 1.781 177.930 176.117 0.054 0.000 1.205 97 I CA -0.118 61.193 61.300 0.019 0.000 1.409 97 I CB 1.187 39.163 38.000 -0.040 0.000 1.367 97 I HN 0.329 nan 8.210 nan 0.000 0.597 98 V N 1.687 121.651 119.914 0.083 0.000 3.650 98 V HA 0.619 4.742 4.120 0.005 0.000 0.271 98 V C 0.779 177.011 176.094 0.229 0.000 1.281 98 V CA 0.673 63.056 62.300 0.139 0.000 1.120 98 V CB -0.990 30.932 31.823 0.164 0.000 0.856 98 V HN 1.184 nan 8.190 nan 0.000 0.443 99 G N -1.697 107.192 108.800 0.149 0.000 2.466 99 G HA2 0.474 4.437 3.960 0.005 0.000 0.291 99 G HA3 0.474 4.437 3.960 0.005 0.000 0.291 99 G C -1.654 173.233 174.900 -0.021 0.000 1.460 99 G CA -0.021 45.138 45.100 0.099 0.000 0.791 99 G HN 0.242 nan 8.290 nan 0.000 0.505 100 C N -0.265 119.017 119.300 -0.029 0.000 2.507 100 C HA 0.763 5.226 4.460 0.005 0.000 0.319 100 C C -0.278 174.680 174.990 -0.055 0.000 1.208 100 C CA -0.642 58.363 59.018 -0.021 0.000 1.619 100 C CB 0.834 28.611 27.740 0.060 0.000 2.230 100 C HN 0.795 nan 8.230 nan 0.000 0.492 101 L N 2.800 123.999 121.223 -0.040 0.000 2.280 101 L HA 0.659 5.003 4.340 0.005 0.000 0.287 101 L C 0.076 177.030 176.870 0.140 0.000 1.023 101 L CA 0.592 55.417 54.840 -0.025 0.000 0.819 101 L CB 1.225 43.212 42.059 -0.119 0.000 1.212 101 L HN 0.796 nan 8.230 nan 0.000 0.420 102 T N 4.828 119.511 114.554 0.216 0.000 2.864 102 T HA 0.420 4.773 4.350 0.005 0.000 0.299 102 T C -0.967 174.037 174.700 0.507 0.000 1.011 102 T CA -0.371 61.949 62.100 0.366 0.000 0.975 102 T CB 0.860 69.956 68.868 0.378 0.000 0.962 102 T HN 0.463 nan 8.240 nan 0.000 0.448 103 V N 6.374 126.581 119.914 0.488 0.000 2.732 103 V HA 0.523 4.647 4.120 0.005 0.000 0.297 103 V C 0.934 177.266 176.094 0.398 0.000 1.060 103 V CA -0.138 62.362 62.300 0.334 0.000 1.038 103 V CB 1.258 33.145 31.823 0.106 0.000 1.003 103 V HN 1.125 nan 8.190 nan 0.000 0.481 104 T N 5.736 120.497 114.554 0.345 0.000 2.891 104 T HA 0.104 4.458 4.350 0.005 0.000 0.296 104 T C -2.469 172.201 174.700 -0.050 0.000 1.025 104 T CA -0.760 61.463 62.100 0.204 0.000 1.149 104 T CB 0.183 69.137 68.868 0.142 0.000 1.007 104 T HN 0.630 nan 8.240 nan 0.000 0.528 105 P HA 0.052 nan 4.420 nan 0.000 0.261 105 P C -0.603 176.537 177.300 -0.266 0.000 1.165 105 P CA 0.179 62.984 63.100 -0.492 0.000 0.759 105 P CB -0.115 31.208 31.700 -0.628 0.000 0.772 106 Y N 2.245 122.523 120.300 -0.036 0.000 2.419 106 Y HA 0.458 5.011 4.550 0.005 0.000 0.328 106 Y C 1.334 177.304 175.900 0.117 0.000 1.162 106 Y CA -1.179 56.935 58.100 0.022 0.000 1.174 106 Y CB 0.276 38.753 38.460 0.028 0.000 1.228 106 Y HN 0.518 nan 8.280 nan 0.000 0.473 107 Y N 1.274 121.648 120.300 0.123 0.000 2.786 107 Y HA -0.435 4.119 4.550 0.006 0.000 0.482 107 Y C 1.211 177.112 175.900 0.002 0.000 1.231 107 Y CA 2.235 60.380 58.100 0.076 0.000 2.675 107 Y CB -1.623 36.917 38.460 0.134 0.000 0.944 107 Y HN 0.811 nan 8.280 nan 0.000 0.535 108 N N 1.576 120.205 118.700 -0.118 0.000 2.412 108 N HA 0.058 4.801 4.740 0.005 0.000 0.184 108 N C 0.031 175.441 175.510 -0.167 0.000 1.101 108 N CA 0.987 53.907 53.050 -0.216 0.000 0.881 108 N CB -0.353 38.044 38.487 -0.151 0.000 0.969 108 N HN 0.588 nan 8.380 nan 0.000 0.459 109 R N 0.210 120.636 120.500 -0.124 0.000 3.146 109 R HA -0.096 4.248 4.340 0.005 0.000 0.250 109 R C -2.066 174.181 176.300 -0.088 0.000 0.912 109 R CA 0.315 56.361 56.100 -0.091 0.000 0.633 109 R CB -1.948 28.302 30.300 -0.084 0.000 1.180 109 R HN 0.462 nan 8.270 nan 0.000 0.464 110 P HA 0.030 nan 4.420 nan 0.000 0.272 110 P C 0.355 177.628 177.300 -0.045 0.000 1.240 110 P CA -0.260 62.788 63.100 -0.086 0.000 0.791 110 P CB 0.646 32.269 31.700 -0.129 0.000 0.978 111 S N 0.528 116.213 115.700 -0.025 0.000 2.641 111 S HA 0.048 4.521 4.470 0.005 0.000 0.261 111 S C 1.350 175.965 174.600 0.025 0.000 1.257 111 S CA -0.473 57.726 58.200 -0.002 0.000 0.983 111 S CB 0.267 63.468 63.200 0.001 0.000 0.990 111 S HN 0.386 nan 8.310 nan 0.000 0.572 112 Q N 0.407 120.229 119.800 0.037 0.000 2.084 112 Q HA -0.143 4.201 4.340 0.005 0.000 0.202 112 Q C 2.056 178.119 176.000 0.106 0.000 0.978 112 Q CA 1.987 57.833 55.803 0.071 0.000 0.844 112 Q CB -0.750 28.018 28.738 0.051 0.000 0.898 112 Q HN 0.935 nan 8.270 nan 0.000 0.426 113 E N 0.240 120.485 120.200 0.075 0.000 2.110 113 E HA -0.112 4.241 4.350 0.005 0.000 0.193 113 E C 1.957 178.645 176.600 0.146 0.000 0.988 113 E CA 1.473 57.938 56.400 0.108 0.000 0.804 113 E CB -0.686 29.047 29.700 0.055 0.000 0.745 113 E HN 0.370 nan 8.360 nan 0.000 0.458 114 G N 0.779 109.625 108.800 0.076 0.000 2.440 114 G HA2 -0.249 3.715 3.960 0.005 0.000 0.218 114 G HA3 -0.249 3.715 3.960 0.005 0.000 0.218 114 G C 1.604 176.528 174.900 0.041 0.000 1.154 114 G CA 1.007 46.131 45.100 0.039 0.000 0.767 114 G HN 0.313 nan 8.290 nan 0.000 0.552 115 L N -1.057 120.204 121.223 0.063 0.000 2.046 115 L HA -0.095 4.248 4.340 0.005 0.000 0.208 115 L C 2.585 179.607 176.870 0.253 0.000 1.077 115 L CA 1.369 56.267 54.840 0.096 0.000 0.747 115 L CB -0.506 41.672 42.059 0.198 0.000 0.896 115 L HN 0.312 nan 8.230 nan 0.000 0.432 116 Y N 0.730 121.126 120.300 0.159 0.000 2.145 116 Y HA -0.281 4.272 4.550 0.006 0.000 0.286 116 Y C 2.815 178.802 175.900 0.145 0.000 1.145 116 Y CA 1.601 59.805 58.100 0.174 0.000 1.148 116 Y CB -0.117 38.408 38.460 0.108 0.000 0.981 116 Y HN 0.143 nan 8.280 nan 0.000 0.507 117 Q N -0.774 119.098 119.800 0.120 0.000 2.119 117 Q HA -0.233 4.110 4.340 0.005 0.000 0.201 117 Q C 2.177 178.152 176.000 -0.041 0.000 0.972 117 Q CA 1.980 57.789 55.803 0.010 0.000 0.847 117 Q CB -0.861 27.930 28.738 0.087 0.000 0.903 117 Q HN 0.704 nan 8.270 nan 0.000 0.433 118 H N 0.017 118.998 119.070 -0.148 0.000 2.267 118 H HA -0.147 4.412 4.556 0.005 0.000 0.297 118 H C 1.595 176.783 175.328 -0.233 0.000 1.080 118 H CA 2.023 57.913 56.048 -0.264 0.000 1.278 118 H CB -0.259 29.228 29.762 -0.459 0.000 1.365 118 H HN 0.118 nan 8.280 nan 0.000 0.489 119 F N 0.683 120.609 119.950 -0.041 0.000 2.259 119 F HA 0.011 4.541 4.527 0.005 0.000 0.298 119 F C 2.628 178.340 175.800 -0.147 0.000 1.088 119 F CA 1.315 59.258 58.000 -0.095 0.000 1.358 119 F CB -0.457 38.558 39.000 0.026 0.000 1.040 119 F HN 0.177 nan 8.300 nan 0.000 0.505 120 K N 0.558 120.913 120.400 -0.075 0.000 2.026 120 K HA -0.156 4.167 4.320 0.005 0.000 0.208 120 K C 2.303 178.868 176.600 -0.058 0.000 1.048 120 K CA 1.336 57.525 56.287 -0.164 0.000 0.929 120 K CB -0.336 31.909 32.500 -0.424 0.000 0.713 120 K HN 0.152 nan 8.250 nan 0.000 0.439 121 A N 1.126 123.910 122.820 -0.060 0.000 1.908 121 A HA -0.156 4.168 4.320 0.005 0.000 0.218 121 A C 2.105 179.741 177.584 0.087 0.000 1.181 121 A CA 1.656 53.707 52.037 0.024 0.000 0.627 121 A CB -0.634 18.331 19.000 -0.059 0.000 0.818 121 A HN 0.371 nan 8.150 nan 0.000 0.445 122 I N -0.264 120.276 120.570 -0.050 0.000 2.179 122 I HA -0.291 3.882 4.170 0.005 0.000 0.242 122 I C 2.941 179.107 176.117 0.082 0.000 1.088 122 I CA 1.187 62.476 61.300 -0.018 0.000 1.357 122 I CB -0.302 37.660 38.000 -0.063 0.000 1.051 122 I HN 0.348 nan 8.210 nan 0.000 0.409 123 A N 0.096 122.959 122.820 0.072 0.000 1.972 123 A HA -0.196 4.127 4.320 0.005 0.000 0.219 123 A C 2.106 179.717 177.584 0.045 0.000 1.169 123 A CA 1.490 53.565 52.037 0.064 0.000 0.635 123 A CB -0.536 18.496 19.000 0.052 0.000 0.810 123 A HN 0.468 nan 8.150 nan 0.000 0.446 124 E N -1.314 118.912 120.200 0.044 0.000 2.482 124 E HA -0.072 4.281 4.350 0.005 0.000 0.196 124 E C 0.094 176.576 176.600 -0.197 0.000 1.047 124 E CA 0.429 56.796 56.400 -0.055 0.000 0.869 124 E CB -0.031 29.626 29.700 -0.073 0.000 0.836 124 E HN 0.812 nan 8.360 nan 0.000 0.520 125 H N -0.996 118.062 119.070 -0.019 0.000 2.467 125 H HA 0.262 4.821 4.556 0.005 0.000 0.275 125 H C -0.616 174.707 175.328 -0.008 0.000 1.131 125 H CA 0.067 56.103 56.048 -0.020 0.000 0.989 125 H CB 0.993 30.733 29.762 -0.035 0.000 1.696 125 H HN -0.124 nan 8.280 nan 0.000 0.574 126 T N -1.237 113.354 114.554 0.063 0.000 2.840 126 T HA 0.116 4.469 4.350 0.005 0.000 0.317 126 T C -0.503 174.219 174.700 0.036 0.000 1.401 126 T CA -0.646 61.488 62.100 0.057 0.000 1.028 126 T CB 1.352 70.266 68.868 0.076 0.000 1.317 126 T HN 0.106 nan 8.240 nan 0.000 0.495 127 D N 1.613 122.036 120.400 0.039 0.000 2.398 127 D HA 0.245 4.888 4.640 0.005 0.000 0.210 127 D C 0.457 176.784 176.300 0.045 0.000 1.094 127 D CA 0.143 54.162 54.000 0.033 0.000 0.839 127 D CB 0.493 41.308 40.800 0.025 0.000 0.963 127 D HN 0.388 nan 8.370 nan 0.000 0.506 128 L N 2.057 123.316 121.223 0.060 0.000 2.349 128 L HA 0.248 4.591 4.340 0.005 0.000 0.275 128 L C -2.137 174.779 176.870 0.077 0.000 1.115 128 L CA -1.702 53.181 54.840 0.073 0.000 0.820 128 L CB 0.514 42.624 42.059 0.086 0.000 1.135 128 L HN -0.361 nan 8.230 nan 0.000 0.445 129 P HA -0.057 nan 4.420 nan 0.000 0.264 129 P C -1.131 176.217 177.300 0.080 0.000 1.183 129 P CA 0.182 63.348 63.100 0.110 0.000 0.763 129 P CB 0.363 32.186 31.700 0.205 0.000 0.807 130 Q N 2.848 122.679 119.800 0.051 0.000 2.333 130 Q HA 0.446 4.789 4.340 0.005 0.000 0.265 130 Q C -0.281 175.692 176.000 -0.045 0.000 0.989 130 Q CA -0.387 55.427 55.803 0.017 0.000 0.842 130 Q CB 1.727 30.491 28.738 0.043 0.000 1.262 130 Q HN 0.458 nan 8.270 nan 0.000 0.451 131 I N 3.728 124.240 120.570 -0.096 0.000 2.328 131 I HA 0.256 4.429 4.170 0.005 0.000 0.287 131 I C 0.219 176.274 176.117 -0.104 0.000 1.012 131 I CA -0.502 60.706 61.300 -0.154 0.000 1.195 131 I CB 0.836 38.686 38.000 -0.250 0.000 1.350 131 I HN 0.311 nan 8.210 nan 0.000 0.464 132 L N 5.976 127.115 121.223 -0.139 0.000 2.473 132 L HA 0.184 4.527 4.340 0.005 0.000 0.268 132 L C -0.711 176.180 176.870 0.036 0.000 1.215 132 L CA -0.103 54.610 54.840 -0.211 0.000 0.823 132 L CB 0.241 42.101 42.059 -0.332 0.000 1.099 132 L HN 0.476 nan 8.230 nan 0.000 0.483 133 Y N 2.246 122.513 120.300 -0.055 0.000 2.332 133 Y HA 0.371 4.924 4.550 0.005 0.000 0.325 133 Y C -1.129 174.824 175.900 0.089 0.000 1.054 133 Y CA -1.806 56.310 58.100 0.027 0.000 1.119 133 Y CB 1.274 39.763 38.460 0.049 0.000 1.168 133 Y HN 0.553 nan 8.280 nan 0.000 0.439 134 N N 4.279 123.091 118.700 0.187 0.000 2.417 134 N HA 0.554 5.297 4.740 0.005 0.000 0.274 134 N C -1.934 173.573 175.510 -0.005 0.000 0.987 134 N CA -0.289 52.788 53.050 0.045 0.000 0.912 134 N CB 1.713 40.258 38.487 0.096 0.000 1.177 134 N HN 0.451 nan 8.380 nan 0.000 0.490 135 V N 6.848 126.687 119.914 -0.124 0.000 2.670 135 V HA 0.401 4.524 4.120 0.005 0.000 0.258 135 V C -2.100 173.958 176.094 -0.061 0.000 0.906 135 V CA -1.447 60.801 62.300 -0.087 0.000 0.887 135 V CB 1.474 33.211 31.823 -0.143 0.000 1.059 135 V HN 0.607 nan 8.190 nan 0.000 0.484 136 P HA -0.138 nan 4.420 nan 0.000 0.218 136 P C 1.880 179.177 177.300 -0.005 0.000 1.148 136 P CA 2.108 65.204 63.100 -0.006 0.000 0.822 136 P CB 0.163 31.865 31.700 0.004 0.000 0.784 137 S N -0.702 114.991 115.700 -0.012 0.000 2.419 137 S HA -0.135 4.338 4.470 0.005 0.000 0.233 137 S C 1.910 176.508 174.600 -0.003 0.000 1.016 137 S CA 0.924 59.118 58.200 -0.009 0.000 0.974 137 S CB -0.753 62.434 63.200 -0.021 0.000 0.786 137 S HN 0.164 nan 8.310 nan 0.000 0.492 138 R N 0.497 120.990 120.500 -0.011 0.000 2.206 138 R HA 0.111 4.454 4.340 0.005 0.000 0.198 138 R C 2.403 178.713 176.300 0.016 0.000 0.986 138 R CA 1.311 57.404 56.100 -0.011 0.000 1.029 138 R CB -0.200 30.079 30.300 -0.036 0.000 0.966 138 R HN 0.732 nan 8.270 nan 0.000 0.487 139 T N -3.992 110.580 114.554 0.030 0.000 3.023 139 T HA 0.191 4.544 4.350 0.005 0.000 0.249 139 T C 1.475 176.230 174.700 0.091 0.000 1.050 139 T CA 0.596 62.754 62.100 0.096 0.000 1.088 139 T CB 0.846 69.754 68.868 0.067 0.000 0.946 139 T HN 0.296 nan 8.240 nan 0.000 0.480 140 G N 0.536 109.366 108.800 0.050 0.000 2.143 140 G HA2 -0.236 3.727 3.960 0.005 0.000 0.249 140 G HA3 -0.236 3.727 3.960 0.005 0.000 0.249 140 G C 0.160 175.069 174.900 0.014 0.000 0.981 140 G CA -0.016 45.104 45.100 0.033 0.000 0.665 140 G HN 0.953 nan 8.290 nan 0.000 0.528 141 C N 0.293 119.603 119.300 0.016 0.000 2.547 141 C HA 0.732 5.195 4.460 0.005 0.000 0.313 141 C C -1.166 173.837 174.990 0.021 0.000 1.191 141 C CA -0.610 58.414 59.018 0.011 0.000 1.474 141 C CB 1.907 29.650 27.740 0.005 0.000 2.081 141 C HN 0.437 nan 8.230 nan 0.000 0.476 142 D N 4.128 124.544 120.400 0.027 0.000 2.440 142 D HA 0.323 4.966 4.640 0.005 0.000 0.252 142 D C -0.775 175.559 176.300 0.057 0.000 1.180 142 D CA -0.292 53.730 54.000 0.037 0.000 0.894 142 D CB 1.173 41.988 40.800 0.026 0.000 1.111 142 D HN 0.537 nan 8.370 nan 0.000 0.544 143 L N 5.173 126.446 121.223 0.083 0.000 2.485 143 L HA 0.300 4.643 4.340 0.005 0.000 0.279 143 L C -0.795 176.127 176.870 0.087 0.000 1.124 143 L CA 0.083 54.990 54.840 0.112 0.000 0.888 143 L CB -0.081 42.072 42.059 0.155 0.000 1.217 143 L HN 0.392 nan 8.230 nan 0.000 0.464 144 L N 7.606 128.873 121.223 0.073 0.000 2.418 144 L HA 0.274 4.617 4.340 0.005 0.000 0.265 144 L C -1.097 175.803 176.870 0.049 0.000 1.143 144 L CA -1.654 53.217 54.840 0.052 0.000 0.809 144 L CB 0.203 42.283 42.059 0.035 0.000 1.124 144 L HN 0.453 nan 8.230 nan 0.000 0.456 145 P HA -0.250 nan 4.420 nan 0.000 0.217 145 P C 1.341 178.643 177.300 0.003 0.000 1.158 145 P CA 1.167 64.280 63.100 0.021 0.000 0.887 145 P CB 0.140 31.846 31.700 0.011 0.000 0.792 146 E N -0.719 119.483 120.200 0.002 0.000 2.097 146 E HA -0.187 4.166 4.350 0.005 0.000 0.196 146 E C 1.572 178.172 176.600 0.000 0.000 1.000 146 E CA 2.054 58.448 56.400 -0.009 0.000 0.804 146 E CB -0.571 29.122 29.700 -0.011 0.000 0.740 146 E HN 0.204 nan 8.360 nan 0.000 0.454 147 T N 0.562 115.136 114.554 0.034 0.000 2.857 147 T HA -0.065 4.288 4.350 0.005 0.000 0.266 147 T C 2.055 176.818 174.700 0.105 0.000 1.048 147 T CA 1.069 63.219 62.100 0.083 0.000 1.139 147 T CB -0.129 68.816 68.868 0.128 0.000 0.874 147 T HN 0.018 nan 8.240 nan 0.000 0.455 148 V N 1.727 121.677 119.914 0.059 0.000 2.343 148 V HA -0.119 4.004 4.120 0.005 0.000 0.247 148 V C 2.894 178.937 176.094 -0.085 0.000 1.051 148 V CA 1.975 64.286 62.300 0.018 0.000 1.036 148 V CB -1.426 30.408 31.823 0.018 0.000 0.654 148 V HN 0.585 nan 8.190 nan 0.000 0.451 149 G N -0.114 108.628 108.800 -0.096 0.000 2.440 149 G HA2 -0.253 3.710 3.960 0.005 0.000 0.218 149 G HA3 -0.253 3.710 3.960 0.005 0.000 0.218 149 G C 1.749 176.616 174.900 -0.056 0.000 1.154 149 G CA 0.812 45.835 45.100 -0.129 0.000 0.767 149 G HN 0.450 nan 8.290 nan 0.000 0.552 150 R N -0.293 120.214 120.500 0.012 0.000 2.081 150 R HA 0.086 4.429 4.340 0.005 0.000 0.235 150 R C 2.606 179.049 176.300 0.239 0.000 1.131 150 R CA 0.939 57.090 56.100 0.084 0.000 0.960 150 R CB -0.454 29.844 30.300 -0.002 0.000 0.856 150 R HN 0.321 nan 8.270 nan 0.000 0.436 151 L N 0.073 121.438 121.223 0.236 0.000 2.217 151 L HA -0.049 4.294 4.340 0.005 0.000 0.211 151 L C 2.495 179.436 176.870 0.117 0.000 1.107 151 L CA 0.721 55.683 54.840 0.204 0.000 0.783 151 L CB -0.384 41.775 42.059 0.167 0.000 0.919 151 L HN 0.238 nan 8.230 nan 0.000 0.442 152 A N -0.087 122.745 122.820 0.021 0.000 2.121 152 A HA -0.168 4.156 4.320 0.005 0.000 0.218 152 A C 2.178 179.789 177.584 0.044 0.000 1.154 152 A CA 1.226 53.252 52.037 -0.018 0.000 0.679 152 A CB -0.267 18.466 19.000 -0.445 0.000 0.795 152 A HN 0.337 nan 8.150 nan 0.000 0.458 153 K N -0.395 120.036 120.400 0.051 0.000 2.418 153 K HA 0.114 4.438 4.320 0.005 0.000 0.195 153 K C -0.162 176.486 176.600 0.081 0.000 1.035 153 K CA 0.099 56.424 56.287 0.063 0.000 1.003 153 K CB 0.094 32.632 32.500 0.063 0.000 0.793 153 K HN 0.300 nan 8.250 nan 0.000 0.494 154 V N 2.785 122.756 119.914 0.094 0.000 2.530 154 V HA 0.035 4.159 4.120 0.005 0.000 0.282 154 V C 0.337 176.472 176.094 0.068 0.000 1.048 154 V CA -0.690 61.653 62.300 0.072 0.000 0.997 154 V CB 1.036 32.886 31.823 0.044 0.000 0.987 154 V HN 0.151 nan 8.190 nan 0.000 0.477 155 K N 5.052 125.483 120.400 0.051 0.000 2.511 155 K HA -0.037 4.286 4.320 0.005 0.000 0.280 155 K C 0.834 177.464 176.600 0.050 0.000 1.008 155 K CA 0.641 56.956 56.287 0.046 0.000 1.050 155 K CB -0.016 32.501 32.500 0.029 0.000 0.889 155 K HN 0.845 nan 8.250 nan 0.000 0.484 156 N N 1.497 120.232 118.700 0.058 0.000 2.938 156 N HA -0.203 4.541 4.740 0.005 0.000 0.195 156 N C -0.599 174.955 175.510 0.074 0.000 0.990 156 N CA 1.277 54.364 53.050 0.061 0.000 1.020 156 N CB -1.161 37.358 38.487 0.053 0.000 0.986 156 N HN 0.531 nan 8.380 nan 0.000 0.575 157 I N 2.501 123.128 120.570 0.094 0.000 2.308 157 I HA 0.125 4.298 4.170 0.005 0.000 0.293 157 I C 1.248 177.485 176.117 0.200 0.000 1.078 157 I CA -0.130 61.242 61.300 0.121 0.000 1.292 157 I CB 0.201 38.279 38.000 0.130 0.000 1.423 157 I HN 0.087 nan 8.210 nan 0.000 0.493 158 I N 2.297 122.913 120.570 0.075 0.000 4.338 158 I HA 0.627 4.800 4.170 0.005 0.000 0.329 158 I C 0.503 176.277 176.117 -0.573 0.000 1.378 158 I CA -0.300 60.986 61.300 -0.024 0.000 1.170 158 I CB 0.416 38.426 38.000 0.016 0.000 1.206 158 I HN 0.427 nan 8.210 nan 0.000 0.432 159 G N 0.318 108.635 108.800 -0.804 0.000 2.441 159 G HA2 0.661 4.624 3.960 0.005 0.000 0.294 159 G HA3 0.661 4.624 3.960 0.005 0.000 0.294 159 G C -1.991 172.587 174.900 -0.537 0.000 1.393 159 G CA -0.308 44.092 45.100 -1.166 0.000 0.796 159 G HN 0.207 nan 8.290 nan 0.000 0.494 163 A N 2.257 125.111 122.820 0.057 0.000 2.500 163 A HA 0.114 4.437 4.320 0.005 0.000 0.267 163 A C 1.478 179.059 177.584 -0.005 0.000 1.290 163 A CA 0.764 52.813 52.037 0.020 0.000 0.928 163 A CB -0.227 18.865 19.000 0.153 0.000 1.066 163 A HN 0.478 nan 8.150 nan 0.000 0.516 164 T N -3.978 110.583 114.554 0.013 0.000 2.951 164 T HA 0.246 4.599 4.350 0.005 0.000 0.268 164 T C 1.691 176.380 174.700 -0.018 0.000 1.073 164 T CA 1.290 63.392 62.100 0.003 0.000 1.134 164 T CB -0.360 68.522 68.868 0.024 0.000 0.884 164 T HN 1.580 nan 8.240 nan 0.000 0.479 165 G N 1.798 110.587 108.800 -0.018 0.000 2.168 165 G HA2 -0.323 3.640 3.960 0.005 0.000 0.263 165 G HA3 -0.323 3.640 3.960 0.005 0.000 0.263 165 G C -0.005 174.893 174.900 -0.003 0.000 0.977 165 G CA 0.251 45.340 45.100 -0.019 0.000 0.659 165 G HN 0.859 nan 8.290 nan 0.000 0.533 166 N N 0.258 118.964 118.700 0.011 0.000 2.469 166 N HA 0.469 5.212 4.740 0.005 0.000 0.239 166 N C 1.767 177.252 175.510 -0.041 0.000 1.053 166 N CA -0.696 52.343 53.050 -0.019 0.000 0.937 166 N CB 0.084 38.566 38.487 -0.008 0.000 1.163 166 N HN 0.207 nan 8.380 nan 0.000 0.509 167 L N 2.260 123.395 121.223 -0.146 0.000 2.362 167 L HA -0.124 4.220 4.340 0.005 0.000 0.219 167 L C 2.595 179.222 176.870 -0.405 0.000 1.134 167 L CA 0.934 55.559 54.840 -0.358 0.000 0.807 167 L CB -0.696 40.934 42.059 -0.715 0.000 0.927 167 L HN 0.686 nan 8.230 nan 0.000 0.447 168 T N -3.194 111.220 114.554 -0.234 0.000 2.929 168 T HA -0.142 4.211 4.350 0.005 0.000 0.271 168 T C 2.005 176.651 174.700 -0.090 0.000 1.085 168 T CA 0.460 62.474 62.100 -0.143 0.000 1.125 168 T CB -0.175 68.647 68.868 -0.076 0.000 0.874 168 T HN 0.183 nan 8.240 nan 0.000 0.494 169 R N 0.896 121.358 120.500 -0.064 0.000 2.152 169 R HA 0.069 4.412 4.340 0.005 0.000 0.232 169 R C 2.467 178.748 176.300 -0.032 0.000 1.117 169 R CA 0.750 56.845 56.100 -0.009 0.000 0.981 169 R CB -1.308 29.029 30.300 0.061 0.000 0.870 169 R HN 0.434 nan 8.270 nan 0.000 0.451 170 V N 1.863 121.694 119.914 -0.138 0.000 2.233 170 V HA -0.256 3.867 4.120 0.005 0.000 0.247 170 V C 2.292 178.330 176.094 -0.094 0.000 1.050 170 V CA 2.017 64.182 62.300 -0.226 0.000 1.010 170 V CB -0.604 30.941 31.823 -0.463 0.000 0.637 170 V HN 0.426 nan 8.190 nan 0.000 0.444 171 N N -0.622 118.040 118.700 -0.062 0.000 2.300 171 N HA -0.150 4.593 4.740 0.005 0.000 0.179 171 N C 1.968 177.471 175.510 -0.012 0.000 1.016 171 N CA 0.920 53.958 53.050 -0.019 0.000 0.876 171 N CB 0.092 38.582 38.487 0.006 0.000 0.979 171 N HN 0.590 nan 8.380 nan 0.000 0.432 172 Q N 0.353 120.144 119.800 -0.015 0.000 2.135 172 Q HA -0.104 4.240 4.340 0.005 0.000 0.204 172 Q C 2.035 178.030 176.000 -0.008 0.000 0.981 172 Q CA 1.256 57.053 55.803 -0.010 0.000 0.856 172 Q CB 0.100 28.833 28.738 -0.008 0.000 0.902 172 Q HN 0.471 nan 8.270 nan 0.000 0.425 173 I N 0.015 120.588 120.570 0.005 0.000 2.277 173 I HA -0.207 3.966 4.170 0.005 0.000 0.243 173 I C 2.318 178.432 176.117 -0.006 0.000 1.094 173 I CA 0.794 62.098 61.300 0.007 0.000 1.393 173 I CB -0.121 37.927 38.000 0.081 0.000 1.078 173 I HN 0.049 nan 8.210 nan 0.000 0.417 174 K N 1.324 121.741 120.400 0.027 0.000 2.113 174 K HA -0.241 4.082 4.320 0.005 0.000 0.208 174 K C 1.926 178.534 176.600 0.012 0.000 1.047 174 K CA 1.847 58.161 56.287 0.045 0.000 0.928 174 K CB -0.059 32.466 32.500 0.041 0.000 0.716 174 K HN 0.480 nan 8.250 nan 0.000 0.446 175 E N 0.039 120.237 120.200 -0.004 0.000 2.418 175 E HA -0.142 4.211 4.350 0.005 0.000 0.197 175 E C 1.231 177.815 176.600 -0.027 0.000 1.026 175 E CA 0.675 57.069 56.400 -0.010 0.000 0.862 175 E CB 0.031 29.725 29.700 -0.009 0.000 0.799 175 E HN 0.338 nan 8.360 nan 0.000 0.518 176 L N 1.295 122.488 121.223 -0.050 0.000 2.693 176 L HA 0.240 4.583 4.340 0.005 0.000 0.235 176 L C 0.410 177.207 176.870 -0.123 0.000 1.127 176 L CA -0.424 54.370 54.840 -0.076 0.000 0.914 176 L CB 1.003 43.014 42.059 -0.081 0.000 1.193 176 L HN 0.096 nan 8.230 nan 0.000 0.502 177 V N -4.680 115.155 119.914 -0.132 0.000 3.141 177 V HA 0.661 4.784 4.120 0.005 0.000 0.312 177 V C 0.238 176.306 176.094 -0.043 0.000 1.157 177 V CA -0.863 61.327 62.300 -0.184 0.000 1.041 177 V CB 1.588 33.133 31.823 -0.463 0.000 1.071 177 V HN 0.120 nan 8.190 nan 0.000 0.441 178 S N 0.024 115.726 115.700 0.003 0.000 2.600 178 S HA 0.180 4.653 4.470 0.005 0.000 0.265 178 S C 0.524 175.189 174.600 0.109 0.000 1.325 178 S CA 0.307 58.541 58.200 0.057 0.000 1.002 178 S CB 0.653 63.893 63.200 0.065 0.000 0.921 178 S HN 0.816 nan 8.310 nan 0.000 0.554 179 D N 0.428 120.882 120.400 0.090 0.000 2.310 179 D HA -0.034 4.609 4.640 0.005 0.000 0.212 179 D C 0.681 177.043 176.300 0.103 0.000 0.965 179 D CA 0.871 54.934 54.000 0.106 0.000 0.879 179 D CB -0.224 40.621 40.800 0.076 0.000 0.921 179 D HN 0.587 nan 8.370 nan 0.000 0.510 180 D N -0.431 120.023 120.400 0.088 0.000 2.333 180 D HA -0.045 4.598 4.640 0.005 0.000 0.208 180 D C 0.527 176.853 176.300 0.044 0.000 0.984 180 D CA -0.171 53.851 54.000 0.037 0.000 0.873 180 D CB -0.090 40.730 40.800 0.032 0.000 0.935 180 D HN 0.154 nan 8.370 nan 0.000 0.521 181 F N 1.885 121.826 119.950 -0.016 0.000 2.578 181 F HA 0.077 4.608 4.527 0.006 0.000 0.381 181 F C 0.266 176.052 175.800 -0.023 0.000 1.069 181 F CA -0.232 57.770 58.000 0.003 0.000 1.231 181 F CB 0.734 39.757 39.000 0.038 0.000 1.086 181 F HN -0.344 nan 8.300 nan 0.000 0.564 182 V N 8.074 127.708 119.914 -0.466 0.000 2.509 182 V HA 0.348 4.472 4.120 0.005 0.000 0.284 182 V C -0.811 175.243 176.094 -0.067 0.000 1.047 182 V CA -0.766 61.359 62.300 -0.290 0.000 0.952 182 V CB 1.164 32.859 31.823 -0.213 0.000 0.988 182 V HN 0.540 nan 8.190 nan 0.000 0.469 183 L N 8.002 129.467 121.223 0.403 0.000 2.298 183 L HA 0.551 4.894 4.340 0.005 0.000 0.284 183 L C -0.482 176.691 176.870 0.505 0.000 1.013 183 L CA -0.103 55.001 54.840 0.440 0.000 0.824 183 L CB 1.244 43.535 42.059 0.387 0.000 1.221 183 L HN 0.570 nan 8.230 nan 0.000 0.418 184 L N 2.031 123.439 121.223 0.308 0.000 2.362 184 L HA 0.410 4.754 4.340 0.005 0.000 0.275 184 L C 0.559 177.231 176.870 -0.329 0.000 0.998 184 L CA -0.414 54.477 54.840 0.085 0.000 0.820 184 L CB 2.244 44.281 42.059 -0.037 0.000 1.270 184 L HN 0.532 nan 8.230 nan 0.000 0.415 185 S N 1.192 116.449 115.700 -0.738 0.000 2.549 185 S HA 0.319 4.793 4.470 0.005 0.000 0.279 185 S C 0.858 175.165 174.600 -0.489 0.000 1.321 185 S CA -0.026 57.506 58.200 -1.113 0.000 1.054 185 S CB 0.921 63.576 63.200 -0.908 0.000 0.899 185 S HN 0.809 nan 8.310 nan 0.000 0.497 186 G N 2.600 111.172 108.800 -0.380 0.000 3.690 186 G HA2 0.255 4.218 3.960 0.005 0.000 0.283 186 G HA3 0.255 4.218 3.960 0.005 0.000 0.283 186 G C -0.515 174.296 174.900 -0.149 0.000 1.057 186 G CA -0.346 44.635 45.100 -0.198 0.000 0.821 186 G HN 0.704 nan 8.290 nan 0.000 0.526 187 D N -0.437 119.836 120.400 -0.211 0.000 2.358 187 D HA 0.205 4.849 4.640 0.005 0.000 0.253 187 D C 0.700 176.884 176.300 -0.193 0.000 1.288 187 D CA -0.526 53.362 54.000 -0.186 0.000 0.950 187 D CB 0.994 41.690 40.800 -0.173 0.000 1.197 187 D HN -0.135 nan 8.370 nan 0.000 0.550 188 D N 2.440 122.742 120.400 -0.162 0.000 2.133 188 D HA -0.218 4.425 4.640 0.005 0.000 0.195 188 D C 1.806 177.810 176.300 -0.494 0.000 0.997 188 D CA 1.337 55.159 54.000 -0.296 0.000 0.840 188 D CB 0.187 40.904 40.800 -0.138 0.000 0.947 188 D HN 0.561 nan 8.370 nan 0.000 0.452 189 A N 0.701 123.378 122.820 -0.239 0.000 2.024 189 A HA -0.141 4.182 4.320 0.005 0.000 0.220 189 A C 2.129 179.673 177.584 -0.066 0.000 1.164 189 A CA 2.052 54.031 52.037 -0.097 0.000 0.643 189 A CB -0.148 18.846 19.000 -0.011 0.000 0.806 189 A HN 0.317 nan 8.150 nan 0.000 0.451 190 S N -2.161 113.489 115.700 -0.083 0.000 2.629 190 S HA 0.564 5.037 4.470 0.005 0.000 0.236 190 S C 1.516 176.137 174.600 0.035 0.000 1.010 190 S CA 0.610 58.806 58.200 -0.006 0.000 0.981 190 S CB 0.192 63.392 63.200 0.000 0.000 0.919 190 S HN 0.691 nan 8.310 nan 0.000 0.514 191 A N 2.109 124.902 122.820 -0.045 0.000 1.902 191 A HA 0.092 4.415 4.320 0.005 0.000 0.217 191 A C 2.062 179.736 177.584 0.150 0.000 1.181 191 A CA 1.479 53.514 52.037 -0.004 0.000 0.623 191 A CB -0.765 18.172 19.000 -0.104 0.000 0.818 191 A HN 0.530 nan 8.150 nan 0.000 0.443 192 L N 0.203 121.508 121.223 0.136 0.000 2.046 192 L HA -0.155 4.188 4.340 0.005 0.000 0.208 192 L C 1.636 178.652 176.870 0.243 0.000 1.077 192 L CA 2.468 57.439 54.840 0.220 0.000 0.747 192 L CB -0.765 41.424 42.059 0.217 0.000 0.896 192 L HN 0.336 nan 8.230 nan 0.000 0.432 193 D N -0.862 119.659 120.400 0.201 0.000 2.104 193 D HA -0.264 4.379 4.640 0.005 0.000 0.194 193 D C 2.063 178.554 176.300 0.318 0.000 0.994 193 D CA 1.601 55.735 54.000 0.223 0.000 0.830 193 D CB -0.416 40.510 40.800 0.210 0.000 0.959 193 D HN 0.400 nan 8.370 nan 0.000 0.452 194 F N 1.007 121.022 119.950 0.108 0.000 2.091 194 F HA -0.221 4.310 4.527 0.006 0.000 0.299 194 F C 2.421 178.288 175.800 0.111 0.000 1.103 194 F CA 1.453 59.498 58.000 0.076 0.000 1.228 194 F CB -0.182 38.831 39.000 0.020 0.000 0.984 194 F HN -0.129 nan 8.300 nan 0.000 0.477 195 M N -0.475 119.343 119.600 0.365 0.000 2.117 195 M HA -0.260 4.223 4.480 0.005 0.000 0.262 195 M C 2.357 178.770 176.300 0.188 0.000 1.065 195 M CA 1.942 57.404 55.300 0.270 0.000 1.114 195 M CB -0.699 32.099 32.600 0.331 0.000 1.361 195 M HN 0.254 nan 8.290 nan 0.000 0.408 196 Q N -0.295 119.556 119.800 0.084 0.000 2.170 196 Q HA -0.195 4.149 4.340 0.005 0.000 0.203 196 Q C 1.415 177.230 176.000 -0.309 0.000 0.976 196 Q CA 1.588 57.128 55.803 -0.439 0.000 0.858 196 Q CB -0.016 28.172 28.738 -0.916 0.000 0.907 196 Q HN 0.536 nan 8.270 nan 0.000 0.433 197 Y N -1.583 118.585 120.300 -0.220 0.000 2.583 197 Y HA 0.078 4.631 4.550 0.005 0.000 0.293 197 Y C 1.497 177.256 175.900 -0.235 0.000 1.157 197 Y CA 1.027 58.994 58.100 -0.221 0.000 1.315 197 Y CB 0.807 39.127 38.460 -0.233 0.000 1.021 197 Y HN 0.331 nan 8.280 nan 0.000 0.536 198 G N -1.400 107.332 108.800 -0.114 0.000 2.273 198 G HA2 -0.154 3.809 3.960 0.005 0.000 0.162 198 G HA3 -0.154 3.809 3.960 0.005 0.000 0.162 198 G C 0.659 175.354 174.900 -0.342 0.000 1.006 198 G CA -0.458 44.531 45.100 -0.185 0.000 0.704 198 G HN 0.604 nan 8.290 nan 0.000 0.487 199 G N -0.599 108.011 108.800 -0.317 0.000 2.554 199 G HA2 0.421 4.384 3.960 0.005 0.000 0.238 199 G HA3 0.421 4.384 3.960 0.005 0.000 0.238 199 G C 0.517 175.353 174.900 -0.108 0.000 1.259 199 G CA 0.062 45.072 45.100 -0.150 0.000 0.843 199 G HN 0.346 nan 8.290 nan 0.000 0.582 200 H N 0.764 119.963 119.070 0.215 0.000 2.622 200 H HA 0.276 4.835 4.556 0.005 0.000 0.269 200 H C 1.307 176.716 175.328 0.136 0.000 0.977 200 H CA 0.721 56.857 56.048 0.146 0.000 1.179 200 H CB 1.064 30.893 29.762 0.111 0.000 1.458 200 H HN 0.763 nan 8.280 nan 0.000 0.531 201 G N 0.104 109.059 108.800 0.257 0.000 2.336 201 G HA2 0.287 4.250 3.960 0.005 0.000 0.286 201 G HA3 0.287 4.250 3.960 0.005 0.000 0.286 201 G C -1.877 173.076 174.900 0.089 0.000 1.269 201 G CA -0.024 45.169 45.100 0.155 0.000 0.873 201 G HN 0.115 nan 8.290 nan 0.000 0.494 202 V N 0.060 119.981 119.914 0.011 0.000 2.817 202 V HA 0.646 4.769 4.120 0.005 0.000 0.303 202 V C -1.140 174.900 176.094 -0.089 0.000 1.151 202 V CA -0.819 61.435 62.300 -0.076 0.000 0.929 202 V CB 1.625 33.408 31.823 -0.066 0.000 1.030 202 V HN 0.764 nan 8.190 nan 0.000 0.427 203 I N 5.716 126.199 120.570 -0.146 0.000 2.297 203 I HA 0.467 4.640 4.170 0.005 0.000 0.291 203 I C 0.239 176.283 176.117 -0.122 0.000 1.033 203 I CA 0.199 61.404 61.300 -0.157 0.000 1.253 203 I CB 1.495 39.353 38.000 -0.237 0.000 1.396 203 I HN 0.640 nan 8.210 nan 0.000 0.476 204 S N 4.669 120.326 115.700 -0.072 0.000 2.513 204 S HA 0.444 4.917 4.470 0.005 0.000 0.299 204 S C 0.674 175.291 174.600 0.028 0.000 1.087 204 S CA -0.706 57.487 58.200 -0.011 0.000 1.012 204 S CB 1.929 65.138 63.200 0.014 0.000 1.044 204 S HN 0.349 nan 8.310 nan 0.000 0.485 205 V N 4.225 124.192 119.914 0.089 0.000 2.379 205 V HA -0.049 4.075 4.120 0.005 0.000 0.243 205 V C 2.536 178.688 176.094 0.096 0.000 1.035 205 V CA 2.121 64.471 62.300 0.083 0.000 1.035 205 V CB -1.171 30.704 31.823 0.087 0.000 0.673 205 V HN 0.956 nan 8.190 nan 0.000 0.457 206 T N 1.073 115.723 114.554 0.160 0.000 2.737 206 T HA -0.223 4.130 4.350 0.005 0.000 0.269 206 T C 2.015 176.816 174.700 0.168 0.000 1.040 206 T CA 1.669 63.882 62.100 0.189 0.000 1.142 206 T CB -0.481 68.594 68.868 0.345 0.000 0.861 206 T HN 0.554 nan 8.240 nan 0.000 0.456 207 A N 2.100 125.016 122.820 0.159 0.000 2.076 207 A HA -0.168 4.155 4.320 0.005 0.000 0.220 207 A C 2.222 179.992 177.584 0.310 0.000 1.160 207 A CA 1.224 53.372 52.037 0.185 0.000 0.653 207 A CB -0.614 18.455 19.000 0.115 0.000 0.801 207 A HN 0.468 nan 8.150 nan 0.000 0.455 208 N N -0.149 118.701 118.700 0.251 0.000 2.205 208 N HA -0.152 4.592 4.740 0.005 0.000 0.186 208 N C 1.507 177.168 175.510 0.251 0.000 1.015 208 N CA 2.241 55.468 53.050 0.295 0.000 0.862 208 N CB -0.014 38.556 38.487 0.138 0.000 0.986 208 N HN 0.618 nan 8.380 nan 0.000 0.429 209 V N -4.440 115.581 119.914 0.178 0.000 3.548 209 V HA 0.571 4.694 4.120 0.005 0.000 0.279 209 V C 0.644 176.834 176.094 0.161 0.000 1.446 209 V CA 0.165 62.518 62.300 0.088 0.000 1.023 209 V CB 0.564 32.392 31.823 0.009 0.000 0.820 209 V HN 0.075 nan 8.190 nan 0.000 0.438 210 A N 0.253 123.190 122.820 0.194 0.000 3.129 210 A HA 0.881 5.205 4.320 0.005 0.000 0.282 210 A C 1.434 179.105 177.584 0.145 0.000 0.948 210 A CA 0.465 52.597 52.037 0.158 0.000 1.027 210 A CB 0.319 19.382 19.000 0.104 0.000 1.123 210 A HN 0.733 nan 8.150 nan 0.000 0.485 211 A N 0.135 123.047 122.820 0.153 0.000 1.902 211 A HA -0.111 4.212 4.320 0.005 0.000 0.217 211 A C 2.276 179.836 177.584 -0.041 0.000 1.181 211 A CA 1.968 54.011 52.037 0.011 0.000 0.623 211 A CB -0.437 18.366 19.000 -0.329 0.000 0.818 211 A HN 0.681 nan 8.150 nan 0.000 0.443 212 R N -0.083 120.379 120.500 -0.063 0.000 2.062 212 R HA -0.126 4.217 4.340 0.005 0.000 0.231 212 R C 1.806 178.110 176.300 0.005 0.000 1.136 212 R CA 2.048 58.123 56.100 -0.042 0.000 0.948 212 R CB -1.491 28.789 30.300 -0.033 0.000 0.845 212 R HN 0.670 nan 8.270 nan 0.000 0.430 213 D N -0.027 120.391 120.400 0.032 0.000 2.144 213 D HA -0.072 4.571 4.640 0.005 0.000 0.199 213 D C 2.009 178.347 176.300 0.063 0.000 0.984 213 D CA 1.611 55.639 54.000 0.046 0.000 0.834 213 D CB -0.209 40.623 40.800 0.054 0.000 0.955 213 D HN 0.254 nan 8.370 nan 0.000 0.465 214 M N 0.409 120.056 119.600 0.078 0.000 2.086 214 M HA -0.062 4.421 4.480 0.005 0.000 0.261 214 M C 2.288 178.625 176.300 0.062 0.000 1.067 214 M CA 0.911 56.267 55.300 0.093 0.000 1.116 214 M CB -1.104 31.562 32.600 0.109 0.000 1.348 214 M HN -0.014 nan 8.290 nan 0.000 0.407 215 A N -0.515 122.328 122.820 0.039 0.000 1.902 215 A HA -0.229 4.094 4.320 0.005 0.000 0.217 215 A C 2.118 179.715 177.584 0.022 0.000 1.181 215 A CA 1.983 54.033 52.037 0.023 0.000 0.623 215 A CB -0.734 18.268 19.000 0.003 0.000 0.818 215 A HN 0.486 nan 8.150 nan 0.000 0.443 216 Q N -0.554 119.259 119.800 0.021 0.000 2.084 216 Q HA -0.151 4.193 4.340 0.005 0.000 0.202 216 Q C 2.053 178.069 176.000 0.026 0.000 0.978 216 Q CA 2.196 58.011 55.803 0.019 0.000 0.844 216 Q CB -0.413 28.335 28.738 0.017 0.000 0.898 216 Q HN 0.675 nan 8.270 nan 0.000 0.426 217 M N -1.088 118.538 119.600 0.044 0.000 2.108 217 M HA -0.214 4.270 4.480 0.005 0.000 0.261 217 M C 1.904 178.226 176.300 0.036 0.000 1.066 217 M CA 1.814 57.146 55.300 0.054 0.000 1.107 217 M CB -0.224 32.433 32.600 0.095 0.000 1.356 217 M HN 0.409 nan 8.290 nan 0.000 0.406 218 C N 0.292 119.617 119.300 0.042 0.000 2.440 218 C HA -0.116 4.347 4.460 0.005 0.000 0.278 218 C C 2.672 177.664 174.990 0.003 0.000 1.295 218 C CA 1.143 60.182 59.018 0.036 0.000 1.738 218 C CB -1.011 26.758 27.740 0.048 0.000 1.987 218 C HN 0.604 nan 8.230 nan 0.000 0.492 219 K N 0.825 121.226 120.400 0.002 0.000 2.002 219 K HA -0.147 4.176 4.320 0.005 0.000 0.209 219 K C 1.924 178.500 176.600 -0.040 0.000 1.048 219 K CA 1.460 57.741 56.287 -0.010 0.000 0.930 219 K CB -0.316 32.186 32.500 0.004 0.000 0.714 219 K HN 0.423 nan 8.250 nan 0.000 0.438 220 L N 0.645 121.848 121.223 -0.033 0.000 2.013 220 L HA -0.233 4.110 4.340 0.005 0.000 0.212 220 L C 2.690 179.403 176.870 -0.263 0.000 1.073 220 L CA 1.462 56.272 54.840 -0.051 0.000 0.753 220 L CB -0.648 41.404 42.059 -0.011 0.000 0.890 220 L HN 0.348 nan 8.230 nan 0.000 0.432 221 A N -0.023 122.606 122.820 -0.318 0.000 1.883 221 A HA -0.236 4.088 4.320 0.005 0.000 0.217 221 A C 2.539 179.847 177.584 -0.460 0.000 1.186 221 A CA 1.977 53.638 52.037 -0.627 0.000 0.624 221 A CB -0.863 18.040 19.000 -0.162 0.000 0.822 221 A HN 0.430 nan 8.150 nan 0.000 0.444 222 A N -0.245 122.461 122.820 -0.191 0.000 1.940 222 A HA -0.193 4.130 4.320 0.005 0.000 0.219 222 A C 1.828 179.317 177.584 -0.159 0.000 1.176 222 A CA 1.716 53.692 52.037 -0.102 0.000 0.631 222 A CB -0.528 18.452 19.000 -0.034 0.000 0.814 222 A HN 0.663 nan 8.150 nan 0.000 0.446 223 E N -1.659 118.398 120.200 -0.238 0.000 2.482 223 E HA 0.234 4.587 4.350 0.005 0.000 0.196 223 E C 1.160 177.447 176.600 -0.521 0.000 1.047 223 E CA 0.290 56.489 56.400 -0.334 0.000 0.869 223 E CB -0.148 29.356 29.700 -0.325 0.000 0.836 223 E HN 0.771 nan 8.360 nan 0.000 0.520 224 G N 1.593 110.094 108.800 -0.498 0.000 2.143 224 G HA2 -0.303 3.661 3.960 0.005 0.000 0.249 224 G HA3 -0.303 3.661 3.960 0.005 0.000 0.249 224 G C -0.158 174.506 174.900 -0.393 0.000 0.981 224 G CA 0.116 44.978 45.100 -0.396 0.000 0.665 224 G HN 0.502 nan 8.290 nan 0.000 0.528 225 H N -0.271 118.603 119.070 -0.328 0.000 2.799 225 H HA 0.445 5.004 4.556 0.005 0.000 0.225 225 H C 1.139 176.341 175.328 -0.210 0.000 1.904 225 H CA -0.695 55.246 56.048 -0.178 0.000 1.344 225 H CB -0.141 29.550 29.762 -0.119 0.000 1.744 225 H HN 0.284 nan 8.280 nan 0.000 0.542 226 F N 0.618 120.628 119.950 0.100 0.000 2.325 226 F HA -0.063 4.467 4.527 0.005 0.000 0.299 226 F C 2.404 178.245 175.800 0.068 0.000 1.090 226 F CA 0.690 58.731 58.000 0.068 0.000 1.392 226 F CB -0.082 38.938 39.000 0.034 0.000 1.053 226 F HN 0.547 nan 8.300 nan 0.000 0.521 227 A N 0.232 123.184 122.820 0.220 0.000 1.877 227 A HA -0.211 4.112 4.320 0.005 0.000 0.216 227 A C 2.054 179.700 177.584 0.103 0.000 1.186 227 A CA 1.959 54.079 52.037 0.139 0.000 0.620 227 A CB -0.707 18.353 19.000 0.101 0.000 0.822 227 A HN 0.301 nan 8.150 nan 0.000 0.443 228 E N -0.011 120.237 120.200 0.080 0.000 2.106 228 E HA 0.004 4.357 4.350 0.005 0.000 0.192 228 E C 2.208 178.844 176.600 0.060 0.000 0.984 228 E CA 1.255 57.682 56.400 0.045 0.000 0.806 228 E CB -0.439 29.262 29.700 0.003 0.000 0.750 228 E HN 0.583 nan 8.360 nan 0.000 0.458 229 A N 0.913 123.777 122.820 0.073 0.000 1.902 229 A HA -0.191 4.132 4.320 0.005 0.000 0.217 229 A C 2.036 179.697 177.584 0.130 0.000 1.181 229 A CA 1.443 53.532 52.037 0.086 0.000 0.623 229 A CB -0.341 18.699 19.000 0.067 0.000 0.818 229 A HN 0.070 nan 8.150 nan 0.000 0.443 230 R N -0.653 119.939 120.500 0.152 0.000 2.120 230 R HA -0.074 4.269 4.340 0.005 0.000 0.234 230 R C 2.014 178.381 176.300 0.112 0.000 1.123 230 R CA 1.331 57.517 56.100 0.144 0.000 0.975 230 R CB -0.511 29.872 30.300 0.139 0.000 0.866 230 R HN 0.420 nan 8.270 nan 0.000 0.446 231 V N 1.450 121.418 119.914 0.090 0.000 2.287 231 V HA -0.262 3.861 4.120 0.005 0.000 0.248 231 V C 2.251 178.391 176.094 0.076 0.000 1.053 231 V CA 1.798 64.141 62.300 0.072 0.000 1.027 231 V CB -0.369 31.483 31.823 0.049 0.000 0.646 231 V HN 0.275 nan 8.190 nan 0.000 0.447 232 I N 0.186 120.802 120.570 0.078 0.000 2.252 232 I HA -0.250 3.923 4.170 0.005 0.000 0.245 232 I C 2.508 178.686 176.117 0.102 0.000 1.102 232 I CA 1.829 63.176 61.300 0.079 0.000 1.385 232 I CB -0.632 37.412 38.000 0.074 0.000 1.064 232 I HN 0.428 nan 8.210 nan 0.000 0.414 233 N N 1.050 119.832 118.700 0.137 0.000 2.104 233 N HA -0.239 4.504 4.740 0.005 0.000 0.190 233 N C 1.755 177.346 175.510 0.135 0.000 1.024 233 N CA 1.583 54.744 53.050 0.186 0.000 0.853 233 N CB 0.059 38.674 38.487 0.212 0.000 1.008 233 N HN 0.434 nan 8.380 nan 0.000 0.424 234 E N 0.417 120.690 120.200 0.122 0.000 2.110 234 E HA -0.175 4.178 4.350 0.005 0.000 0.193 234 E C 2.182 178.878 176.600 0.160 0.000 0.988 234 E CA 0.595 57.066 56.400 0.118 0.000 0.804 234 E CB -0.084 29.686 29.700 0.117 0.000 0.745 234 E HN 0.301 nan 8.360 nan 0.000 0.458 235 R N 0.729 121.320 120.500 0.151 0.000 2.091 235 R HA -0.132 4.211 4.340 0.005 0.000 0.238 235 R C 1.913 178.322 176.300 0.182 0.000 1.136 235 R CA 1.145 57.358 56.100 0.188 0.000 0.959 235 R CB -0.058 30.290 30.300 0.079 0.000 0.856 235 R HN 0.195 nan 8.270 nan 0.000 0.437 236 L N -0.038 121.185 121.223 -0.000 0.000 2.592 236 L HA 0.076 4.420 4.340 0.005 0.000 0.227 236 L C 2.300 178.891 176.870 -0.466 0.000 1.127 236 L CA -0.154 54.554 54.840 -0.220 0.000 0.884 236 L CB -0.060 41.806 42.059 -0.322 0.000 1.065 236 L HN 0.280 nan 8.230 nan 0.000 0.457 237 M N 0.948 120.405 119.600 -0.238 0.000 2.108 237 M HA -0.140 4.343 4.480 0.005 0.000 0.261 237 M C -0.626 175.604 176.300 -0.116 0.000 1.066 237 M CA 2.238 57.466 55.300 -0.120 0.000 1.107 237 M CB -0.600 32.002 32.600 0.002 0.000 1.356 237 M HN 0.022 nan 8.290 nan 0.000 0.406 238 P HA -0.155 nan 4.420 nan 0.000 0.216 238 P C 1.485 178.752 177.300 -0.055 0.000 1.150 238 P CA 1.276 64.282 63.100 -0.157 0.000 0.837 238 P CB -0.145 31.383 31.700 -0.287 0.000 0.786 239 L N -1.680 119.495 121.223 -0.079 0.000 2.017 239 L HA -0.211 4.133 4.340 0.005 0.000 0.208 239 L C 2.629 179.556 176.870 0.096 0.000 1.073 239 L CA 1.474 56.306 54.840 -0.014 0.000 0.745 239 L CB -1.038 40.997 42.059 -0.041 0.000 0.894 239 L HN 0.125 nan 8.230 nan 0.000 0.432 240 H N -0.005 119.128 119.070 0.105 0.000 2.390 240 H HA -0.140 4.419 4.556 0.005 0.000 0.298 240 H C 2.075 177.538 175.328 0.225 0.000 1.106 240 H CA 1.418 57.562 56.048 0.160 0.000 1.297 240 H CB -0.361 29.465 29.762 0.107 0.000 1.375 240 H HN 0.400 nan 8.280 nan 0.000 0.509 241 N N 0.436 119.293 118.700 0.262 0.000 2.197 241 N HA -0.071 4.672 4.740 0.005 0.000 0.184 241 N C 1.723 177.368 175.510 0.225 0.000 1.030 241 N CA 0.598 53.776 53.050 0.213 0.000 0.851 241 N CB 0.092 38.643 38.487 0.107 0.000 1.003 241 N HN 0.163 nan 8.380 nan 0.000 0.430 242 K N 1.237 121.715 120.400 0.130 0.000 2.432 242 K HA 0.167 4.490 4.320 0.005 0.000 0.196 242 K C 1.764 178.386 176.600 0.037 0.000 1.038 242 K CA 0.054 56.386 56.287 0.075 0.000 0.986 242 K CB -0.277 32.242 32.500 0.031 0.000 0.782 242 K HN 0.242 nan 8.250 nan 0.000 0.485 243 L N -0.156 121.074 121.223 0.013 0.000 2.549 243 L HA -0.036 4.308 4.340 0.005 0.000 0.229 243 L C 0.676 177.218 176.870 -0.547 0.000 1.158 243 L CA 0.719 55.426 54.840 -0.222 0.000 0.842 243 L CB -0.254 41.643 42.059 -0.270 0.000 0.952 243 L HN 0.013 nan 8.230 nan 0.000 0.452 244 F N -3.014 116.957 119.950 0.035 0.000 2.698 244 F HA 0.121 4.652 4.527 0.006 0.000 0.304 244 F C 1.577 177.383 175.800 0.009 0.000 1.108 244 F CA -0.100 57.914 58.000 0.023 0.000 1.263 244 F CB 0.003 39.017 39.000 0.024 0.000 1.013 244 F HN -0.270 nan 8.300 nan 0.000 0.532 245 V N 0.077 120.048 119.914 0.095 0.000 2.407 245 V HA -0.153 3.971 4.120 0.005 0.000 0.248 245 V C 0.855 176.965 176.094 0.027 0.000 1.055 245 V CA 1.940 64.269 62.300 0.049 0.000 1.049 245 V CB -0.067 31.759 31.823 0.004 0.000 0.662 245 V HN 0.275 nan 8.190 nan 0.000 0.455 246 E N -0.523 119.681 120.200 0.006 0.000 2.320 246 E HA 0.408 4.762 4.350 0.005 0.000 0.264 246 E C -2.707 173.903 176.600 0.017 0.000 0.923 246 E CA -2.502 53.899 56.400 0.002 0.000 0.796 246 E CB 1.525 31.207 29.700 -0.030 0.000 1.262 246 E HN 0.102 nan 8.360 nan 0.000 0.428 247 P HA -0.105 nan 4.420 nan 0.000 0.263 247 P C -0.646 176.660 177.300 0.011 0.000 1.195 247 P CA 0.287 63.416 63.100 0.048 0.000 0.762 247 P CB 0.264 31.983 31.700 0.032 0.000 0.799 248 N N 4.914 123.631 118.700 0.029 0.000 2.412 248 N HA -0.012 4.731 4.740 0.005 0.000 0.254 248 N C -1.615 173.889 175.510 -0.010 0.000 1.232 248 N CA -0.920 52.092 53.050 -0.063 0.000 0.880 248 N CB 0.500 38.986 38.487 -0.002 0.000 1.076 248 N HN 0.254 nan 8.380 nan 0.000 0.458 249 P HA 0.194 nan 4.420 nan 0.000 0.254 249 P C 0.976 178.250 177.300 -0.044 0.000 1.620 249 P CA -0.043 63.019 63.100 -0.063 0.000 1.050 249 P CB 0.056 31.733 31.700 -0.037 0.000 1.539 250 I N 1.149 121.698 120.570 -0.035 0.000 2.142 250 I HA -0.145 4.028 4.170 0.005 0.000 0.240 250 I C -0.563 175.565 176.117 0.019 0.000 1.078 250 I CA 1.634 62.931 61.300 -0.006 0.000 1.343 250 I CB -1.891 36.101 38.000 -0.013 0.000 1.046 250 I HN 0.062 nan 8.210 nan 0.000 0.405 251 P HA -0.138 nan 4.420 nan 0.000 0.216 251 P C 1.989 179.334 177.300 0.074 0.000 1.153 251 P CA 1.090 64.201 63.100 0.018 0.000 0.848 251 P CB 0.036 31.694 31.700 -0.070 0.000 0.787 252 V N -0.163 119.737 119.914 -0.024 0.000 2.515 252 V HA -0.197 3.926 4.120 0.005 0.000 0.250 252 V C 2.116 178.215 176.094 0.009 0.000 1.058 252 V CA 1.823 64.113 62.300 -0.016 0.000 1.064 252 V CB -0.802 30.979 31.823 -0.070 0.000 0.675 252 V HN 0.035 nan 8.190 nan 0.000 0.461 253 K N -1.366 119.047 120.400 0.021 0.000 2.057 253 K HA -0.226 4.098 4.320 0.005 0.000 0.206 253 K C 1.842 178.459 176.600 0.028 0.000 1.050 253 K CA 1.942 58.237 56.287 0.013 0.000 0.935 253 K CB -0.340 32.171 32.500 0.018 0.000 0.715 253 K HN 0.687 nan 8.250 nan 0.000 0.439 254 W N 1.553 122.819 121.300 -0.056 0.000 2.335 254 W HA -0.235 4.428 4.660 0.006 0.000 0.311 254 W C 2.091 178.578 176.519 -0.052 0.000 1.213 254 W CA 2.208 59.523 57.345 -0.049 0.000 1.274 254 W CB -0.347 29.086 29.460 -0.045 0.000 1.148 254 W HN 0.071 nan 8.180 nan 0.000 0.498 255 A N -0.408 122.417 122.820 0.007 0.000 1.908 255 A HA -0.248 4.075 4.320 0.005 0.000 0.218 255 A C 1.993 179.393 177.584 -0.308 0.000 1.181 255 A CA 1.951 53.875 52.037 -0.189 0.000 0.627 255 A CB -1.524 17.496 19.000 0.032 0.000 0.818 255 A HN 0.429 nan 8.150 nan 0.000 0.445 256 C N -0.795 118.377 119.300 -0.214 0.000 2.429 256 C HA -0.082 4.381 4.460 0.005 0.000 0.277 256 C C 2.713 177.532 174.990 -0.284 0.000 1.262 256 C CA 1.390 60.273 59.018 -0.226 0.000 1.733 256 C CB -0.952 26.698 27.740 -0.151 0.000 2.010 256 C HN 0.727 nan 8.230 nan 0.000 0.483 257 K N 0.869 121.076 120.400 -0.322 0.000 2.026 257 K HA -0.201 4.123 4.320 0.005 0.000 0.208 257 K C 1.987 178.333 176.600 -0.424 0.000 1.048 257 K CA 1.788 57.876 56.287 -0.331 0.000 0.929 257 K CB -0.228 32.086 32.500 -0.309 0.000 0.713 257 K HN 0.326 nan 8.250 nan 0.000 0.439 258 E N 0.859 120.644 120.200 -0.692 0.000 2.153 258 E HA -0.120 4.233 4.350 0.005 0.000 0.194 258 E C 1.600 177.966 176.600 -0.391 0.000 0.988 258 E CA 1.075 57.069 56.400 -0.678 0.000 0.811 258 E CB -0.041 28.941 29.700 -1.197 0.000 0.746 258 E HN 0.360 nan 8.360 nan 0.000 0.466 259 L N -1.219 119.796 121.223 -0.347 0.000 2.599 259 L HA 0.211 4.554 4.340 0.005 0.000 0.230 259 L C 1.349 178.084 176.870 -0.225 0.000 1.141 259 L CA 0.356 55.046 54.840 -0.250 0.000 0.877 259 L CB -0.169 41.741 42.059 -0.248 0.000 1.009 259 L HN 0.394 nan 8.230 nan 0.000 0.447 260 G N 0.155 108.820 108.800 -0.225 0.000 2.143 260 G HA2 -0.299 3.664 3.960 0.005 0.000 0.248 260 G HA3 -0.299 3.664 3.960 0.005 0.000 0.248 260 G C 0.776 175.563 174.900 -0.188 0.000 0.991 260 G CA 0.416 45.407 45.100 -0.180 0.000 0.689 260 G HN 0.359 nan 8.290 nan 0.000 0.522 261 L N -0.634 120.447 121.223 -0.237 0.000 2.270 261 L HA 0.300 4.644 4.340 0.005 0.000 0.210 261 L C 1.496 178.262 176.870 -0.173 0.000 1.104 261 L CA 1.274 55.960 54.840 -0.257 0.000 0.804 261 L CB 0.025 41.856 42.059 -0.381 0.000 0.937 261 L HN 0.485 nan 8.230 nan 0.000 0.450 262 V N -5.569 114.253 119.914 -0.155 0.000 3.040 262 V HA 0.698 4.821 4.120 0.005 0.000 0.312 262 V C 0.648 176.682 176.094 -0.101 0.000 1.115 262 V CA -0.412 61.823 62.300 -0.108 0.000 0.998 262 V CB 1.516 33.284 31.823 -0.091 0.000 1.042 262 V HN -0.072 nan 8.190 nan 0.000 0.433 263 A N 1.939 124.716 122.820 -0.072 0.000 1.897 263 A HA 0.322 4.645 4.320 0.005 0.000 0.215 263 A C 1.330 178.879 177.584 -0.058 0.000 1.181 263 A CA 1.769 53.770 52.037 -0.060 0.000 0.620 263 A CB -0.447 18.528 19.000 -0.041 0.000 0.821 263 A HN 1.772 nan 8.150 nan 0.000 0.443 264 T N -2.412 112.112 114.554 -0.049 0.000 2.896 264 T HA 0.449 4.802 4.350 0.005 0.000 0.297 264 T C -0.821 173.859 174.700 -0.033 0.000 1.108 264 T CA 0.043 62.122 62.100 -0.036 0.000 1.004 264 T CB 1.897 70.755 68.868 -0.017 0.000 1.159 264 T HN 0.172 nan 8.240 nan 0.000 0.499 265 D N 0.731 121.125 120.400 -0.010 0.000 2.427 265 D HA 0.150 4.794 4.640 0.005 0.000 0.224 265 D C 0.226 176.543 176.300 0.027 0.000 1.157 265 D CA -0.285 53.723 54.000 0.014 0.000 0.828 265 D CB -0.500 40.340 40.800 0.067 0.000 0.974 265 D HN 0.506 nan 8.370 nan 0.000 0.498 266 T N 0.965 115.527 114.554 0.012 0.000 2.928 266 T HA 0.321 4.674 4.350 0.005 0.000 0.305 266 T C 0.321 175.024 174.700 0.005 0.000 1.035 266 T CA 0.100 62.206 62.100 0.010 0.000 1.145 266 T CB 0.677 69.547 68.868 0.003 0.000 0.963 266 T HN 0.082 nan 8.240 nan 0.000 0.545 267 L N 2.186 123.412 121.223 0.004 0.000 2.257 267 L HA 0.635 4.979 4.340 0.005 0.000 0.257 267 L C 0.369 177.235 176.870 -0.007 0.000 1.033 267 L CA -1.181 53.657 54.840 -0.003 0.000 0.835 267 L CB 1.315 43.372 42.059 -0.003 0.000 1.398 267 L HN 0.397 nan 8.230 nan 0.000 0.429 268 R N 0.434 120.927 120.500 -0.012 0.000 2.407 268 R HA 0.588 4.932 4.340 0.005 0.000 0.303 268 R C -1.051 175.239 176.300 -0.017 0.000 0.981 268 R CA -0.856 55.235 56.100 -0.015 0.000 0.905 268 R CB 1.097 31.386 30.300 -0.018 0.000 1.099 268 R HN 0.410 nan 8.270 nan 0.000 0.459 269 L N 4.469 125.682 121.223 -0.016 0.000 2.543 269 L HA 0.011 4.354 4.340 0.005 0.000 0.285 269 L C -0.879 175.975 176.870 -0.025 0.000 1.236 269 L CA -0.737 54.092 54.840 -0.018 0.000 0.871 269 L CB 0.337 42.386 42.059 -0.016 0.000 1.121 269 L HN 0.508 nan 8.230 nan 0.000 0.501 270 P HA 0.030 nan 4.420 nan 0.000 0.253 270 P C 0.024 177.312 177.300 -0.020 0.000 1.260 270 P CA 0.139 63.224 63.100 -0.024 0.000 0.800 270 P CB 0.400 32.082 31.700 -0.029 0.000 1.162 271 M N 1.234 120.822 119.600 -0.019 0.000 2.239 271 M HA 0.155 4.638 4.480 0.005 0.000 0.348 271 M C 0.920 177.213 176.300 -0.011 0.000 1.239 271 M CA 0.649 55.940 55.300 -0.014 0.000 1.114 271 M CB 0.240 32.831 32.600 -0.014 0.000 1.641 271 M HN 0.003 nan 8.290 nan 0.000 0.453 272 T N 1.307 115.855 114.554 -0.010 0.000 2.907 272 T HA 0.782 5.135 4.350 0.005 0.000 0.290 272 T C -2.744 171.952 174.700 -0.006 0.000 1.066 272 T CA -2.013 60.082 62.100 -0.008 0.000 1.012 272 T CB 1.470 70.331 68.868 -0.011 0.000 1.184 272 T HN 0.303 nan 8.240 nan 0.000 0.522 273 P HA 0.225 nan 4.420 nan 0.000 0.267 273 P C -0.025 177.263 177.300 -0.021 0.000 1.200 273 P CA -0.545 62.556 63.100 0.002 0.000 0.772 273 P CB 0.265 31.968 31.700 0.005 0.000 0.855 274 I N 1.757 122.309 120.570 -0.031 0.000 2.752 274 I HA 0.004 4.177 4.170 0.005 0.000 0.287 274 I C 0.853 176.894 176.117 -0.127 0.000 1.188 274 I CA 0.137 61.378 61.300 -0.098 0.000 1.427 274 I CB 0.559 38.453 38.000 -0.177 0.000 1.365 274 I HN 0.448 nan 8.210 nan 0.000 0.585 275 T N 2.278 116.756 114.554 -0.127 0.000 2.813 275 T HA 0.095 4.448 4.350 0.005 0.000 0.297 275 T C 0.879 175.476 174.700 -0.171 0.000 1.036 275 T CA -0.558 61.471 62.100 -0.117 0.000 1.044 275 T CB 0.912 69.727 68.868 -0.088 0.000 0.993 275 T HN 0.598 nan 8.240 nan 0.000 0.535 276 D N 0.504 120.823 120.400 -0.134 0.000 2.123 276 D HA -0.109 4.534 4.640 0.005 0.000 0.196 276 D C 2.230 178.432 176.300 -0.165 0.000 0.992 276 D CA 1.506 55.417 54.000 -0.148 0.000 0.833 276 D CB -0.573 40.173 40.800 -0.090 0.000 0.954 276 D HN 0.610 nan 8.370 nan 0.000 0.455 277 S N -0.187 115.437 115.700 -0.127 0.000 2.370 277 S HA -0.117 4.356 4.470 0.005 0.000 0.226 277 S C 2.113 176.622 174.600 -0.153 0.000 1.033 277 S CA 1.842 59.974 58.200 -0.114 0.000 1.011 277 S CB -0.544 62.609 63.200 -0.078 0.000 0.852 277 S HN 0.334 nan 8.310 nan 0.000 0.457 278 G N 1.161 109.853 108.800 -0.180 0.000 2.418 278 G HA2 -0.205 3.759 3.960 0.005 0.000 0.217 278 G HA3 -0.205 3.759 3.960 0.005 0.000 0.217 278 G C 1.567 176.244 174.900 -0.372 0.000 1.158 278 G CA 0.668 45.638 45.100 -0.217 0.000 0.771 278 G HN 0.501 nan 8.290 nan 0.000 0.545 279 R N -0.024 120.139 120.500 -0.562 0.000 2.112 279 R HA -0.123 4.220 4.340 0.005 0.000 0.242 279 R C 2.590 178.502 176.300 -0.647 0.000 1.137 279 R CA 1.699 57.192 56.100 -1.012 0.000 0.944 279 R CB -0.120 29.677 30.300 -0.838 0.000 0.857 279 R HN 0.266 nan 8.270 nan 0.000 0.435 280 E N -0.569 119.436 120.200 -0.325 0.000 2.107 280 E HA -0.095 4.258 4.350 0.005 0.000 0.191 280 E C 2.031 178.570 176.600 -0.101 0.000 0.982 280 E CA 1.340 57.647 56.400 -0.155 0.000 0.809 280 E CB -0.388 29.252 29.700 -0.099 0.000 0.756 280 E HN 0.329 nan 8.360 nan 0.000 0.459 281 T N 1.360 115.844 114.554 -0.117 0.000 2.684 281 T HA -0.110 4.243 4.350 0.005 0.000 0.267 281 T C 2.142 176.820 174.700 -0.037 0.000 1.036 281 T CA 1.515 63.576 62.100 -0.065 0.000 1.148 281 T CB -0.281 68.547 68.868 -0.067 0.000 0.863 281 T HN -0.022 nan 8.240 nan 0.000 0.436 282 V N 1.319 121.191 119.914 -0.070 0.000 2.358 282 V HA -0.123 4.000 4.120 0.005 0.000 0.246 282 V C 2.604 178.796 176.094 0.163 0.000 1.047 282 V CA 1.550 63.878 62.300 0.046 0.000 1.035 282 V CB -0.636 31.241 31.823 0.090 0.000 0.658 282 V HN 0.353 nan 8.190 nan 0.000 0.452 283 R N 0.330 120.927 120.500 0.162 0.000 2.083 283 R HA -0.217 4.126 4.340 0.005 0.000 0.237 283 R C 2.326 178.707 176.300 0.136 0.000 1.137 283 R CA 1.839 58.086 56.100 0.245 0.000 0.951 283 R CB -0.465 29.963 30.300 0.214 0.000 0.851 283 R HN 0.496 nan 8.270 nan 0.000 0.434 284 A N 0.611 123.479 122.820 0.080 0.000 1.908 284 A HA -0.136 4.188 4.320 0.005 0.000 0.218 284 A C 2.349 179.988 177.584 0.091 0.000 1.181 284 A CA 1.807 53.887 52.037 0.072 0.000 0.627 284 A CB -0.762 18.264 19.000 0.044 0.000 0.818 284 A HN 0.551 nan 8.150 nan 0.000 0.445 285 A N -0.377 122.487 122.820 0.074 0.000 1.902 285 A HA -0.026 4.298 4.320 0.005 0.000 0.217 285 A C 2.167 179.808 177.584 0.097 0.000 1.181 285 A CA 1.476 53.551 52.037 0.064 0.000 0.623 285 A CB -0.601 18.419 19.000 0.033 0.000 0.818 285 A HN 0.472 nan 8.150 nan 0.000 0.443 286 L N -0.669 120.615 121.223 0.103 0.000 2.046 286 L HA -0.213 4.130 4.340 0.005 0.000 0.208 286 L C 2.583 179.500 176.870 0.079 0.000 1.077 286 L CA 1.699 56.591 54.840 0.087 0.000 0.747 286 L CB -0.393 41.719 42.059 0.089 0.000 0.896 286 L HN 0.347 nan 8.230 nan 0.000 0.432 287 K N -1.224 119.230 120.400 0.089 0.000 2.097 287 K HA -0.215 4.109 4.320 0.005 0.000 0.206 287 K C 2.183 178.827 176.600 0.073 0.000 1.049 287 K CA 1.052 57.381 56.287 0.069 0.000 0.933 287 K CB -0.309 32.231 32.500 0.066 0.000 0.717 287 K HN 0.354 nan 8.250 nan 0.000 0.442 288 H N 0.374 119.453 119.070 0.015 0.000 2.421 288 H HA -0.014 4.545 4.556 0.005 0.000 0.298 288 H C 1.403 176.732 175.328 0.001 0.000 1.087 288 H CA 1.460 57.513 56.048 0.007 0.000 1.330 288 H CB 0.268 30.033 29.762 0.005 0.000 1.388 288 H HN 0.179 nan 8.280 nan 0.000 0.526 289 A N -0.296 122.604 122.820 0.133 0.000 2.238 289 A HA 0.230 4.553 4.320 0.005 0.000 0.208 289 A C 1.830 179.429 177.584 0.025 0.000 1.177 289 A CA 0.910 52.991 52.037 0.074 0.000 0.804 289 A CB -0.476 18.563 19.000 0.065 0.000 0.823 289 A HN 0.577 nan 8.150 nan 0.000 0.482 290 G N -1.066 107.739 108.800 0.008 0.000 2.160 290 G HA2 -0.262 3.701 3.960 0.005 0.000 0.251 290 G HA3 -0.262 3.701 3.960 0.005 0.000 0.251 290 G C 0.628 175.533 174.900 0.007 0.000 1.008 290 G CA 0.625 45.723 45.100 -0.003 0.000 0.724 290 G HN 0.483 nan 8.290 nan 0.000 0.514 291 L N -1.530 119.702 121.223 0.015 0.000 2.463 291 L HA 0.481 4.824 4.340 0.005 0.000 0.219 291 L C 1.524 178.391 176.870 -0.006 0.000 1.088 291 L CA 0.418 55.263 54.840 0.008 0.000 0.849 291 L CB 0.062 42.128 42.059 0.013 0.000 1.012 291 L HN 0.266 nan 8.230 nan 0.000 0.468 292 L N 0.000 121.226 121.223 0.005 0.000 2.949 292 L HA 0.000 4.343 4.340 0.005 0.000 0.249 292 L CA 0.000 54.842 54.840 0.003 0.000 0.813 292 L CB 0.000 42.071 42.059 0.019 0.000 0.961 292 L HN 0.000 nan 8.230 nan 0.000 0.502