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 2h7g_1_X DATA FIRST_RESID 1 DATA SEQUENCE MRALFYKDGK LFTDNNFLNP VSDNNPAYEV LQHVKIPTHL TDVVVYGQTW DATA SEQUENCE EEALTRLIFV GSDSKGRRQY FYGKMHVQNR NAKRDRIFVR VYNVMKRINS DATA SEQUENCE FINKNIKKSS TDSNYQLAVF MLMETMFFIR FGKMKYLKEN ETVGLLTLKN DATA SEQUENCE KHIEISPDKI VIKFVGKDKV SHEFVVHKSN RLYKPLLKLT DDSSPEEFLF DATA SEQUENCE NKLSERKVYE SIKQFGIRIK DLRTYGVNYT FLYNFWTNVK SISPLPSPKK DATA SEQUENCE LIALTIKQTA EVVGHTPSIS KRAYMATTIL EMVKDKNFLD VVSKTTFDEF DATA SEQUENCE LSIVVDHVKS ST 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 0.000 176.445 176.300 0.241 0.000 1.140 1 M CA 0.000 55.412 55.300 0.187 0.000 0.988 1 M CB 0.000 32.658 32.600 0.097 0.000 1.302 2 R N 1.058 121.645 120.500 0.145 0.000 2.349 2 R HA 0.798 5.129 4.340 -0.015 0.000 0.299 2 R C 0.284 176.484 176.300 -0.166 0.000 1.027 2 R CA 0.092 56.214 56.100 0.035 0.000 0.958 2 R CB 1.321 31.626 30.300 0.008 0.000 1.047 2 R HN 0.577 nan 8.270 nan 0.000 0.468 3 A N 5.158 127.728 122.820 -0.417 0.000 2.347 3 A HA 0.329 4.640 4.320 -0.015 0.000 0.287 3 A C -0.468 176.731 177.584 -0.642 0.000 1.199 3 A CA -0.345 51.160 52.037 -0.887 0.000 0.851 3 A CB -0.071 18.364 19.000 -0.943 0.000 1.118 3 A HN 0.625 nan 8.150 nan 0.000 0.525 4 L N 1.988 122.894 121.223 -0.530 0.000 2.360 4 L HA 0.522 4.853 4.340 -0.015 0.000 0.271 4 L C -0.745 175.909 176.870 -0.360 0.000 1.057 4 L CA -0.519 54.149 54.840 -0.287 0.000 0.803 4 L CB 1.257 43.238 42.059 -0.129 0.000 1.207 4 L HN 0.633 nan 8.230 nan 0.000 0.445 5 F N 0.954 120.980 119.950 0.127 0.000 2.408 5 F HA 0.316 4.838 4.527 -0.008 0.000 0.344 5 F C -0.156 175.926 175.800 0.470 0.000 1.112 5 F CA -0.367 57.790 58.000 0.261 0.000 1.096 5 F CB 0.827 39.947 39.000 0.199 0.000 1.129 5 F HN 0.233 nan 8.300 nan 0.000 0.486 6 Y N 4.352 124.896 120.300 0.405 0.000 2.341 6 Y HA 0.496 5.037 4.550 -0.015 0.000 0.337 6 Y C -0.604 175.396 175.900 0.168 0.000 1.014 6 Y CA -0.830 57.410 58.100 0.234 0.000 1.111 6 Y CB 0.946 39.432 38.460 0.043 0.000 1.194 6 Y HN 0.465 nan 8.280 nan 0.000 0.462 7 K N 5.582 125.741 120.400 -0.402 0.000 2.656 7 K HA 0.162 4.472 4.320 -0.015 0.000 0.253 7 K C -1.305 174.954 176.600 -0.569 0.000 1.002 7 K CA -0.303 55.636 56.287 -0.580 0.000 0.880 7 K CB 0.844 32.643 32.500 -1.168 0.000 1.232 7 K HN 0.934 nan 8.250 nan 0.000 0.456 8 D N 3.152 123.229 120.400 -0.538 0.000 2.708 8 D HA -0.209 4.422 4.640 -0.015 0.000 0.236 8 D C 0.692 176.766 176.300 -0.376 0.000 1.146 8 D CA 1.987 55.779 54.000 -0.347 0.000 0.662 8 D CB -1.043 39.632 40.800 -0.210 0.000 1.059 8 D HN 1.101 nan 8.370 nan 0.000 0.428 9 G N -1.512 106.853 108.800 -0.725 0.000 2.175 9 G HA2 -0.301 3.649 3.960 -0.015 0.000 0.244 9 G HA3 -0.301 3.649 3.960 -0.015 0.000 0.244 9 G C 0.257 175.059 174.900 -0.164 0.000 0.982 9 G CA 0.467 45.388 45.100 -0.299 0.000 0.641 9 G HN 0.348 nan 8.290 nan 0.000 0.527 10 K N 0.114 120.338 120.400 -0.292 0.000 2.208 10 K HA 0.795 5.106 4.320 -0.015 0.000 0.247 10 K C -0.258 176.226 176.600 -0.194 0.000 0.953 10 K CA -0.795 55.423 56.287 -0.116 0.000 0.837 10 K CB 2.069 34.472 32.500 -0.161 0.000 1.131 10 K HN 0.081 nan 8.250 nan 0.000 0.431 11 L N 2.114 123.155 121.223 -0.303 0.000 2.342 11 L HA 0.586 4.917 4.340 -0.015 0.000 0.271 11 L C -0.615 175.964 176.870 -0.485 0.000 1.008 11 L CA -0.568 54.131 54.840 -0.235 0.000 0.818 11 L CB 0.678 42.547 42.059 -0.317 0.000 1.296 11 L HN 0.504 nan 8.230 nan 0.000 0.427 12 F N -1.131 118.926 119.950 0.178 0.000 2.599 12 F HA 0.312 4.829 4.527 -0.017 0.000 0.311 12 F C 1.193 177.130 175.800 0.227 0.000 1.076 12 F CA -0.680 57.446 58.000 0.210 0.000 0.937 12 F CB 1.928 41.113 39.000 0.309 0.000 1.282 12 F HN 0.548 nan 8.300 nan 0.000 0.460 13 T N -3.356 111.399 114.554 0.335 0.000 3.088 13 T HA 0.041 4.382 4.350 -0.015 0.000 0.259 13 T C -0.030 174.881 174.700 0.353 0.000 1.122 13 T CA 0.597 62.860 62.100 0.272 0.000 1.095 13 T CB -0.487 68.474 68.868 0.154 0.000 0.930 13 T HN 0.588 nan 8.240 nan 0.000 0.508 14 D N 0.921 121.450 120.400 0.214 0.000 2.433 14 D HA 0.140 4.771 4.640 -0.015 0.000 0.236 14 D C 0.524 176.318 176.300 -0.844 0.000 1.026 14 D CA -0.870 52.998 54.000 -0.219 0.000 0.884 14 D CB 1.033 41.726 40.800 -0.179 0.000 1.384 14 D HN 0.390 nan 8.370 nan 0.000 0.477 15 N N 0.697 118.486 118.700 -1.518 0.000 2.520 15 N HA -0.159 4.572 4.740 -0.015 0.000 0.185 15 N C 0.291 174.966 175.510 -1.390 0.000 1.068 15 N CA 0.209 52.226 53.050 -1.721 0.000 0.911 15 N CB -0.150 37.554 38.487 -1.306 0.000 0.961 15 N HN 0.163 nan 8.380 nan 0.000 0.446 16 N N -0.057 118.040 118.700 -1.005 0.000 2.236 16 N HA 0.061 4.792 4.740 -0.015 0.000 0.196 16 N C -0.699 174.419 175.510 -0.654 0.000 1.114 16 N CA -0.027 52.549 53.050 -0.790 0.000 0.859 16 N CB -0.101 38.148 38.487 -0.397 0.000 0.982 16 N HN 0.200 nan 8.380 nan 0.000 0.493 17 F N -0.932 118.765 119.950 -0.421 0.000 3.074 17 F HA -0.223 4.293 4.527 -0.017 0.000 0.289 17 F C 1.021 176.579 175.800 -0.403 0.000 0.863 17 F CA -0.007 57.510 58.000 -0.804 0.000 1.121 17 F CB -2.333 35.869 39.000 -1.330 0.000 1.169 17 F HN 0.069 nan 8.300 nan 0.000 0.570 18 L N -0.955 120.237 121.223 -0.052 0.000 2.375 18 L HA 0.058 4.389 4.340 -0.015 0.000 0.215 18 L C 0.731 177.693 176.870 0.153 0.000 1.108 18 L CA 0.875 55.740 54.840 0.041 0.000 0.830 18 L CB -0.151 41.896 42.059 -0.019 0.000 0.959 18 L HN 0.139 nan 8.230 nan 0.000 0.457 19 N N 0.547 119.389 118.700 0.236 0.000 2.898 19 N HA 0.233 4.963 4.740 -0.015 0.000 0.245 19 N C -2.547 173.155 175.510 0.321 0.000 1.185 19 N CA -1.581 51.603 53.050 0.224 0.000 0.879 19 N CB 0.796 39.368 38.487 0.142 0.000 1.157 19 N HN -0.049 nan 8.380 nan 0.000 0.503 20 P HA 0.037 nan 4.420 nan 0.000 0.275 20 P C 0.306 177.591 177.300 -0.025 0.000 1.227 20 P CA -0.396 62.702 63.100 -0.003 0.000 0.781 20 P CB 0.909 32.583 31.700 -0.044 0.000 0.906 21 V N 0.409 120.269 119.914 -0.091 0.000 3.264 21 V HA 0.318 4.428 4.120 -0.015 0.000 0.304 21 V C 0.713 176.825 176.094 0.030 0.000 1.086 21 V CA -0.576 61.720 62.300 -0.007 0.000 1.090 21 V CB 0.497 32.310 31.823 -0.016 0.000 1.112 21 V HN 0.616 nan 8.190 nan 0.000 0.472 22 S N 0.685 116.419 115.700 0.057 0.000 2.560 22 S HA 0.031 4.491 4.470 -0.015 0.000 0.284 22 S C 0.861 175.533 174.600 0.120 0.000 1.327 22 S CA 0.068 58.303 58.200 0.058 0.000 1.055 22 S CB 0.123 63.352 63.200 0.049 0.000 0.868 22 S HN 0.933 nan 8.310 nan 0.000 0.506 23 D N 2.785 123.179 120.400 -0.009 0.000 2.311 23 D HA -0.073 4.558 4.640 -0.015 0.000 0.212 23 D C 0.906 177.166 176.300 -0.067 0.000 0.972 23 D CA 0.933 54.821 54.000 -0.187 0.000 0.887 23 D CB -0.148 40.504 40.800 -0.247 0.000 0.915 23 D HN 0.490 nan 8.370 nan 0.000 0.497 24 N N 0.617 119.346 118.700 0.049 0.000 2.336 24 N HA -0.062 4.669 4.740 -0.015 0.000 0.189 24 N C 0.348 175.944 175.510 0.143 0.000 1.113 24 N CA -0.077 53.020 53.050 0.077 0.000 0.858 24 N CB -0.165 38.346 38.487 0.039 0.000 0.970 24 N HN 0.172 nan 8.380 nan 0.000 0.471 25 N N 2.478 121.308 118.700 0.217 0.000 2.359 25 N HA -0.040 4.690 4.740 -0.015 0.000 0.261 25 N C -1.592 174.001 175.510 0.138 0.000 1.267 25 N CA -0.827 52.311 53.050 0.148 0.000 0.864 25 N CB 1.334 39.869 38.487 0.081 0.000 1.063 25 N HN -0.042 nan 8.380 nan 0.000 0.474 26 P HA -0.165 nan 4.420 nan 0.000 0.217 26 P C 0.741 178.090 177.300 0.082 0.000 1.148 26 P CA 1.432 64.585 63.100 0.088 0.000 0.834 26 P CB 0.122 31.863 31.700 0.068 0.000 0.783 27 A N -1.968 120.854 122.820 0.004 0.000 2.070 27 A HA -0.210 4.100 4.320 -0.015 0.000 0.220 27 A C 1.777 179.310 177.584 -0.086 0.000 1.159 27 A CA 1.188 53.194 52.037 -0.053 0.000 0.656 27 A CB -1.718 17.195 19.000 -0.145 0.000 0.800 27 A HN 0.153 nan 8.150 nan 0.000 0.453 28 Y N -0.030 120.297 120.300 0.045 0.000 2.333 28 Y HA -0.183 4.360 4.550 -0.011 0.000 0.290 28 Y C 2.352 178.276 175.900 0.040 0.000 1.144 28 Y CA 1.446 59.562 58.100 0.027 0.000 1.228 28 Y CB -0.272 38.186 38.460 -0.003 0.000 0.985 28 Y HN 0.525 nan 8.280 nan 0.000 0.542 29 E N -0.030 120.291 120.200 0.201 0.000 2.077 29 E HA -0.171 4.170 4.350 -0.015 0.000 0.193 29 E C 2.183 178.903 176.600 0.200 0.000 0.989 29 E CA 1.395 57.910 56.400 0.192 0.000 0.800 29 E CB -0.098 29.728 29.700 0.210 0.000 0.746 29 E HN 0.269 nan 8.360 nan 0.000 0.452 30 V N 1.486 121.525 119.914 0.208 0.000 2.332 30 V HA -0.273 3.838 4.120 -0.015 0.000 0.248 30 V C 2.387 178.520 176.094 0.064 0.000 1.055 30 V CA 1.501 63.947 62.300 0.243 0.000 1.038 30 V CB -0.401 31.583 31.823 0.269 0.000 0.651 30 V HN 0.372 nan 8.190 nan 0.000 0.450 31 L N -0.723 120.526 121.223 0.043 0.000 2.456 31 L HA -0.164 4.166 4.340 -0.015 0.000 0.224 31 L C 2.432 179.260 176.870 -0.069 0.000 1.148 31 L CA 0.865 55.699 54.840 -0.009 0.000 0.825 31 L CB -0.452 41.654 42.059 0.078 0.000 0.937 31 L HN 0.349 nan 8.230 nan 0.000 0.450 32 Q N -0.720 119.021 119.800 -0.099 0.000 2.311 32 Q HA -0.112 4.219 4.340 -0.015 0.000 0.203 32 Q C 1.460 177.152 176.000 -0.512 0.000 0.954 32 Q CA 1.330 56.975 55.803 -0.264 0.000 0.885 32 Q CB 0.114 28.683 28.738 -0.282 0.000 0.963 32 Q HN 0.528 nan 8.270 nan 0.000 0.471 33 H N -2.276 116.500 119.070 -0.491 0.000 2.874 33 H HA 0.262 4.811 4.556 -0.012 0.000 0.264 33 H C -0.284 174.747 175.328 -0.494 0.000 1.007 33 H CA 0.227 55.823 56.048 -0.754 0.000 1.207 33 H CB 0.998 29.619 29.762 -1.902 0.000 1.487 33 H HN 0.064 nan 8.280 nan 0.000 0.505 34 V N -1.458 118.336 119.914 -0.200 0.000 2.864 34 V HA 0.467 4.578 4.120 -0.015 0.000 0.314 34 V C -0.445 175.565 176.094 -0.140 0.000 1.073 34 V CA -1.257 61.006 62.300 -0.062 0.000 0.956 34 V CB 2.668 34.543 31.823 0.086 0.000 1.023 34 V HN 0.062 nan 8.190 nan 0.000 0.435 35 K N 3.098 123.426 120.400 -0.121 0.000 2.235 35 K HA 0.622 4.933 4.320 -0.015 0.000 0.266 35 K C -1.083 175.307 176.600 -0.350 0.000 0.980 35 K CA -0.789 55.389 56.287 -0.181 0.000 0.849 35 K CB 1.408 33.855 32.500 -0.089 0.000 1.098 35 K HN 0.800 nan 8.250 nan 0.000 0.445 36 I N 6.977 127.233 120.570 -0.523 0.000 2.379 36 I HA 0.144 4.304 4.170 -0.015 0.000 0.290 36 I C -1.926 173.948 176.117 -0.405 0.000 1.063 36 I CA -2.070 58.756 61.300 -0.790 0.000 1.351 36 I CB 0.957 38.357 38.000 -1.000 0.000 1.410 36 I HN 0.514 nan 8.210 nan 0.000 0.505 37 P HA 0.025 nan 4.420 nan 0.000 0.265 37 P C 0.792 178.037 177.300 -0.092 0.000 1.193 37 P CA -0.129 62.927 63.100 -0.073 0.000 0.765 37 P CB 0.460 32.210 31.700 0.082 0.000 0.823 38 T N -1.827 112.748 114.554 0.035 0.000 3.113 38 T HA -0.124 4.216 4.350 -0.015 0.000 0.256 38 T C 1.407 176.140 174.700 0.055 0.000 1.131 38 T CA 0.616 62.726 62.100 0.017 0.000 1.074 38 T CB -0.805 68.086 68.868 0.039 0.000 0.944 38 T HN 0.542 nan 8.240 nan 0.000 0.516 39 H N 0.827 119.910 119.070 0.023 0.000 2.547 39 H HA 0.265 4.811 4.556 -0.015 0.000 0.272 39 H C 0.630 175.994 175.328 0.059 0.000 0.989 39 H CA -0.132 55.944 56.048 0.047 0.000 1.214 39 H CB -0.558 29.244 29.762 0.066 0.000 1.389 39 H HN 0.351 nan 8.280 nan 0.000 0.577 40 L N 1.913 122.875 121.223 -0.436 0.000 2.395 40 L HA 0.272 4.603 4.340 -0.015 0.000 0.269 40 L C 0.137 176.955 176.870 -0.086 0.000 1.133 40 L CA -0.203 54.461 54.840 -0.294 0.000 0.812 40 L CB 1.513 43.382 42.059 -0.316 0.000 1.125 40 L HN 0.084 nan 8.230 nan 0.000 0.452 41 T N -0.206 114.341 114.554 -0.012 0.000 2.907 41 T HA 0.246 4.587 4.350 -0.015 0.000 0.292 41 T C -0.734 174.012 174.700 0.077 0.000 1.043 41 T CA -0.506 61.622 62.100 0.047 0.000 1.003 41 T CB 1.492 70.395 68.868 0.059 0.000 1.084 41 T HN 0.676 nan 8.240 nan 0.000 0.483 42 D N 0.694 121.173 120.400 0.131 0.000 2.699 42 D HA -0.124 4.507 4.640 -0.015 0.000 0.239 42 D C -0.147 176.253 176.300 0.166 0.000 1.136 42 D CA 0.372 54.477 54.000 0.175 0.000 0.668 42 D CB -1.211 39.669 40.800 0.133 0.000 1.060 42 D HN 0.239 nan 8.370 nan 0.000 0.429 43 V N 0.508 120.524 119.914 0.170 0.000 2.614 43 V HA 0.297 4.408 4.120 -0.015 0.000 0.291 43 V C 1.041 177.186 176.094 0.085 0.000 1.049 43 V CA -0.459 61.888 62.300 0.079 0.000 1.038 43 V CB 1.711 33.508 31.823 -0.043 0.000 0.980 43 V HN 0.194 nan 8.190 nan 0.000 0.481 44 V N 3.446 123.328 119.914 -0.053 0.000 2.715 44 V HA 0.851 4.961 4.120 -0.015 0.000 0.310 44 V C -0.608 175.382 176.094 -0.173 0.000 1.054 44 V CA -0.696 61.463 62.300 -0.236 0.000 0.928 44 V CB 1.935 33.443 31.823 -0.525 0.000 1.007 44 V HN 0.463 nan 8.190 nan 0.000 0.437 45 V N 3.752 123.532 119.914 -0.223 0.000 2.531 45 V HA 0.436 4.547 4.120 -0.015 0.000 0.301 45 V C -0.876 175.098 176.094 -0.200 0.000 1.034 45 V CA -0.566 61.677 62.300 -0.095 0.000 0.865 45 V CB 1.544 33.330 31.823 -0.062 0.000 0.995 45 V HN 0.861 nan 8.190 nan 0.000 0.424 46 Y N 1.889 122.159 120.300 -0.049 0.000 2.425 46 Y HA 0.409 4.965 4.550 0.011 0.000 0.331 46 Y C 1.334 177.212 175.900 -0.036 0.000 1.157 46 Y CA 0.623 58.690 58.100 -0.054 0.000 1.372 46 Y CB 0.857 39.290 38.460 -0.044 0.000 1.253 46 Y HN 0.739 nan 8.280 nan 0.000 0.536 47 G N 4.388 113.220 108.800 0.053 0.000 2.444 47 G HA2 0.437 4.388 3.960 -0.015 0.000 0.303 47 G HA3 0.437 4.388 3.960 -0.015 0.000 0.303 47 G C -0.784 174.158 174.900 0.071 0.000 1.032 47 G CA -0.306 44.810 45.100 0.028 0.000 1.137 47 G HN 0.678 nan 8.290 nan 0.000 0.430 48 Q N 0.142 119.986 119.800 0.073 0.000 2.804 48 Q HA 0.517 4.847 4.340 -0.015 0.000 0.302 48 Q C -0.562 175.492 176.000 0.090 0.000 0.885 48 Q CA -1.103 54.744 55.803 0.074 0.000 0.759 48 Q CB 0.446 29.228 28.738 0.073 0.000 1.465 48 Q HN 0.401 nan 8.270 nan 0.000 0.432 49 T N -2.791 111.812 114.554 0.082 0.000 2.849 49 T HA 0.114 4.455 4.350 -0.015 0.000 0.284 49 T C 0.588 175.383 174.700 0.158 0.000 1.004 49 T CA -0.461 61.709 62.100 0.116 0.000 1.021 49 T CB 0.707 69.623 68.868 0.079 0.000 1.013 49 T HN 0.753 nan 8.240 nan 0.000 0.527 50 W N 0.928 122.218 121.300 -0.016 0.000 2.338 50 W HA -0.175 4.486 4.660 0.001 0.000 0.304 50 W C 1.812 178.286 176.519 -0.074 0.000 1.212 50 W CA 1.687 58.989 57.345 -0.073 0.000 1.264 50 W CB -0.149 29.180 29.460 -0.219 0.000 1.142 50 W HN 0.869 nan 8.180 nan 0.000 0.512 51 E N 0.789 120.876 120.200 -0.188 0.000 2.118 51 E HA -0.238 4.103 4.350 -0.015 0.000 0.195 51 E C 1.908 178.353 176.600 -0.259 0.000 0.992 51 E CA 2.032 58.262 56.400 -0.283 0.000 0.804 51 E CB -0.438 29.196 29.700 -0.110 0.000 0.741 51 E HN 0.399 nan 8.360 nan 0.000 0.458 52 E N -0.580 119.529 120.200 -0.152 0.000 2.047 52 E HA -0.125 4.216 4.350 -0.015 0.000 0.191 52 E C 2.031 178.539 176.600 -0.154 0.000 0.987 52 E CA 0.852 57.184 56.400 -0.113 0.000 0.799 52 E CB -0.203 29.472 29.700 -0.042 0.000 0.752 52 E HN 0.336 nan 8.360 nan 0.000 0.449 53 A N 1.181 123.900 122.820 -0.169 0.000 1.948 53 A HA -0.203 4.108 4.320 -0.015 0.000 0.220 53 A C 2.104 179.499 177.584 -0.315 0.000 1.177 53 A CA 1.063 53.002 52.037 -0.163 0.000 0.636 53 A CB -0.549 18.458 19.000 0.012 0.000 0.815 53 A HN 0.174 nan 8.150 nan 0.000 0.449 54 L N 0.391 121.252 121.223 -0.604 0.000 2.129 54 L HA -0.144 4.187 4.340 -0.015 0.000 0.212 54 L C 2.669 179.405 176.870 -0.222 0.000 1.087 54 L CA 2.554 57.052 54.840 -0.571 0.000 0.757 54 L CB -0.838 40.809 42.059 -0.686 0.000 0.896 54 L HN 0.656 nan 8.230 nan 0.000 0.434 55 T N -3.228 111.234 114.554 -0.154 0.000 3.107 55 T HA 0.198 4.539 4.350 -0.015 0.000 0.249 55 T C 0.786 175.538 174.700 0.087 0.000 1.096 55 T CA -0.068 62.009 62.100 -0.038 0.000 1.012 55 T CB 0.079 68.911 68.868 -0.060 0.000 0.977 55 T HN 0.512 nan 8.240 nan 0.000 0.527 56 R N -1.036 119.504 120.500 0.067 0.000 3.452 56 R HA 0.523 4.854 4.340 -0.015 0.000 0.260 56 R C -1.559 174.706 176.300 -0.059 0.000 1.023 56 R CA -1.086 55.076 56.100 0.103 0.000 0.877 56 R CB -0.170 30.155 30.300 0.042 0.000 1.574 56 R HN 0.087 nan 8.270 nan 0.000 0.409 57 L N 1.782 122.881 121.223 -0.205 0.000 2.455 57 L HA 0.239 4.569 4.340 -0.015 0.000 0.272 57 L C 0.525 177.185 176.870 -0.351 0.000 1.174 57 L CA 0.398 54.882 54.840 -0.592 0.000 0.869 57 L CB 0.374 42.062 42.059 -0.619 0.000 1.130 57 L HN 0.677 nan 8.230 nan 0.000 0.474 58 I N 4.211 124.609 120.570 -0.287 0.000 3.132 58 I HA 0.185 4.345 4.170 -0.015 0.000 0.255 58 I C -0.143 176.096 176.117 0.203 0.000 1.118 58 I CA 0.166 61.483 61.300 0.027 0.000 1.463 58 I CB 0.043 38.144 38.000 0.169 0.000 1.356 58 I HN 0.613 nan 8.210 nan 0.000 0.463 59 F N 0.145 120.094 119.950 -0.003 0.000 2.662 59 F HA 0.780 5.299 4.527 -0.014 0.000 0.312 59 F C -1.199 174.578 175.800 -0.039 0.000 1.113 59 F CA -1.284 56.700 58.000 -0.027 0.000 0.951 59 F CB 1.516 40.421 39.000 -0.158 0.000 1.344 59 F HN -0.267 nan 8.300 nan 0.000 0.462 60 V N 0.515 120.473 119.914 0.074 0.000 2.971 60 V HA 1.029 5.140 4.120 -0.015 0.000 0.309 60 V C -0.848 175.245 176.094 -0.001 0.000 1.130 60 V CA 0.171 62.409 62.300 -0.103 0.000 0.964 60 V CB 1.565 33.020 31.823 -0.613 0.000 1.029 60 V HN 1.700 nan 8.190 nan 0.000 0.427 61 G N 2.446 111.263 108.800 0.030 0.000 2.687 61 G HA2 0.629 4.580 3.960 -0.015 0.000 0.291 61 G HA3 0.629 4.580 3.960 -0.015 0.000 0.291 61 G C -1.262 173.670 174.900 0.053 0.000 1.420 61 G CA -0.494 44.628 45.100 0.037 0.000 0.796 61 G HN 1.012 nan 8.290 nan 0.000 0.485 62 S N 0.727 116.457 115.700 0.051 0.000 2.462 62 S HA 0.510 4.971 4.470 -0.015 0.000 0.294 62 S C -0.210 174.440 174.600 0.082 0.000 1.144 62 S CA -0.711 57.536 58.200 0.077 0.000 1.088 62 S CB 1.471 64.718 63.200 0.078 0.000 1.009 62 S HN 0.799 nan 8.310 nan 0.000 0.484 63 D N 1.187 121.670 120.400 0.138 0.000 2.447 63 D HA 0.155 4.786 4.640 -0.015 0.000 0.265 63 D C 1.348 177.744 176.300 0.161 0.000 1.250 63 D CA -0.478 53.642 54.000 0.200 0.000 1.046 63 D CB -0.111 40.852 40.800 0.271 0.000 1.095 63 D HN 0.366 nan 8.370 nan 0.000 0.555 64 S N -1.489 114.316 115.700 0.175 0.000 2.442 64 S HA -0.189 4.272 4.470 -0.015 0.000 0.236 64 S C 1.466 176.130 174.600 0.106 0.000 1.007 64 S CA 0.848 59.124 58.200 0.127 0.000 0.965 64 S CB -0.422 62.848 63.200 0.117 0.000 0.773 64 S HN 0.536 nan 8.310 nan 0.000 0.504 65 K N 0.541 121.009 120.400 0.114 0.000 2.393 65 K HA 0.232 4.542 4.320 -0.015 0.000 0.193 65 K C 1.137 177.797 176.600 0.100 0.000 1.026 65 K CA 0.498 56.847 56.287 0.103 0.000 1.064 65 K CB -0.182 32.383 32.500 0.109 0.000 0.833 65 K HN 0.573 nan 8.250 nan 0.000 0.521 66 G N 1.702 110.565 108.800 0.105 0.000 2.157 66 G HA2 -0.256 3.695 3.960 -0.015 0.000 0.239 66 G HA3 -0.256 3.695 3.960 -0.015 0.000 0.239 66 G C -0.478 174.487 174.900 0.108 0.000 0.982 66 G CA -0.124 45.033 45.100 0.097 0.000 0.650 66 G HN 0.259 nan 8.290 nan 0.000 0.527 67 R N 0.585 121.161 120.500 0.126 0.000 2.340 67 R HA 0.548 4.879 4.340 -0.015 0.000 0.300 67 R C 0.442 176.833 176.300 0.151 0.000 1.069 67 R CA -0.615 55.572 56.100 0.144 0.000 0.984 67 R CB 0.558 30.952 30.300 0.157 0.000 1.003 67 R HN 0.057 nan 8.270 nan 0.000 0.459 68 R N 2.959 123.560 120.500 0.168 0.000 2.351 68 R HA 0.051 4.382 4.340 -0.015 0.000 0.318 68 R C -0.232 176.208 176.300 0.232 0.000 1.055 68 R CA 0.032 56.226 56.100 0.156 0.000 0.968 68 R CB 0.466 30.876 30.300 0.183 0.000 0.974 68 R HN 0.489 nan 8.270 nan 0.000 0.439 69 Q N 3.169 123.053 119.800 0.141 0.000 2.293 69 Q HA 0.332 4.662 4.340 -0.015 0.000 0.261 69 Q C -0.865 175.141 176.000 0.011 0.000 0.960 69 Q CA -0.590 55.304 55.803 0.152 0.000 0.882 69 Q CB 1.840 30.706 28.738 0.214 0.000 1.275 69 Q HN 0.369 nan 8.270 nan 0.000 0.445 70 Y N 1.635 121.794 120.300 -0.236 0.000 2.341 70 Y HA 0.453 4.990 4.550 -0.023 0.000 0.338 70 Y C -0.611 174.921 175.900 -0.614 0.000 0.965 70 Y CA -0.744 57.191 58.100 -0.274 0.000 1.108 70 Y CB 1.138 39.526 38.460 -0.121 0.000 1.180 70 Y HN 0.404 nan 8.280 nan 0.000 0.458 71 F N 3.241 122.799 119.950 -0.653 0.000 2.477 71 F HA 0.480 4.995 4.527 -0.020 0.000 0.335 71 F C -0.870 174.471 175.800 -0.766 0.000 1.130 71 F CA -1.345 56.228 58.000 -0.712 0.000 0.948 71 F CB 0.797 38.987 39.000 -1.350 0.000 1.154 71 F HN 0.344 nan 8.300 nan 0.000 0.439 72 Y N 0.770 120.976 120.300 -0.157 0.000 2.457 72 Y HA 0.625 5.154 4.550 -0.035 0.000 0.333 72 Y C 0.885 176.758 175.900 -0.044 0.000 1.119 72 Y CA -1.188 56.794 58.100 -0.197 0.000 1.143 72 Y CB 1.303 39.516 38.460 -0.413 0.000 1.230 72 Y HN 0.697 nan 8.280 nan 0.000 0.469 73 G N 1.243 110.096 108.800 0.088 0.000 2.544 73 G HA2 0.074 4.025 3.960 -0.015 0.000 0.242 73 G HA3 0.074 4.025 3.960 -0.015 0.000 0.242 73 G C 0.571 175.530 174.900 0.098 0.000 1.247 73 G CA -0.477 44.653 45.100 0.050 0.000 0.840 73 G HN 0.799 nan 8.290 nan 0.000 0.578 74 K N 0.593 121.033 120.400 0.066 0.000 2.147 74 K HA -0.132 4.179 4.320 -0.015 0.000 0.205 74 K C 2.372 178.991 176.600 0.032 0.000 1.049 74 K CA 1.218 57.547 56.287 0.071 0.000 0.936 74 K CB -0.069 32.482 32.500 0.084 0.000 0.722 74 K HN 0.477 nan 8.250 nan 0.000 0.446 75 M N -0.095 119.499 119.600 -0.011 0.000 2.200 75 M HA -0.133 4.338 4.480 -0.015 0.000 0.265 75 M C 1.748 178.046 176.300 -0.005 0.000 1.066 75 M CA 1.698 56.981 55.300 -0.028 0.000 1.127 75 M CB -0.467 32.092 32.600 -0.070 0.000 1.379 75 M HN 0.199 nan 8.290 nan 0.000 0.420 76 H N -0.919 118.123 119.070 -0.047 0.000 2.319 76 H HA -0.112 4.423 4.556 -0.035 0.000 0.299 76 H C 1.690 176.977 175.328 -0.069 0.000 1.092 76 H CA 2.483 58.504 56.048 -0.044 0.000 1.302 76 H CB -0.076 29.701 29.762 0.025 0.000 1.373 76 H HN 0.207 nan 8.280 nan 0.000 0.497 77 V N 0.742 120.735 119.914 0.130 0.000 2.295 77 V HA -0.265 3.845 4.120 -0.015 0.000 0.246 77 V C 2.471 178.539 176.094 -0.043 0.000 1.049 77 V CA 2.094 64.425 62.300 0.053 0.000 1.024 77 V CB -0.633 31.237 31.823 0.077 0.000 0.648 77 V HN 0.534 nan 8.190 nan 0.000 0.447 78 Q N 0.084 119.862 119.800 -0.037 0.000 2.045 78 Q HA -0.261 4.069 4.340 -0.015 0.000 0.206 78 Q C 2.253 178.195 176.000 -0.097 0.000 0.991 78 Q CA 2.043 57.810 55.803 -0.059 0.000 0.851 78 Q CB -0.253 28.458 28.738 -0.045 0.000 0.911 78 Q HN 0.656 nan 8.270 nan 0.000 0.418 79 N N 0.261 118.882 118.700 -0.132 0.000 2.166 79 N HA -0.168 4.563 4.740 -0.015 0.000 0.186 79 N C 1.547 176.936 175.510 -0.201 0.000 1.019 79 N CA 0.934 53.883 53.050 -0.167 0.000 0.856 79 N CB -0.403 37.966 38.487 -0.197 0.000 0.993 79 N HN 0.214 nan 8.380 nan 0.000 0.426 80 R N 0.936 121.280 120.500 -0.259 0.000 2.091 80 R HA -0.042 4.289 4.340 -0.015 0.000 0.238 80 R C 1.096 177.312 176.300 -0.139 0.000 1.136 80 R CA 1.275 57.237 56.100 -0.229 0.000 0.959 80 R CB -0.076 30.084 30.300 -0.235 0.000 0.856 80 R HN 0.213 nan 8.270 nan 0.000 0.437 81 N N 0.612 119.243 118.700 -0.116 0.000 2.188 81 N HA -0.105 4.626 4.740 -0.015 0.000 0.184 81 N C 1.629 177.089 175.510 -0.084 0.000 1.018 81 N CA 1.293 54.288 53.050 -0.092 0.000 0.858 81 N CB -0.304 38.131 38.487 -0.086 0.000 0.989 81 N HN 0.312 nan 8.380 nan 0.000 0.426 82 A N 1.834 124.600 122.820 -0.090 0.000 1.877 82 A HA -0.158 4.153 4.320 -0.015 0.000 0.216 82 A C 2.113 179.656 177.584 -0.068 0.000 1.186 82 A CA 1.463 53.452 52.037 -0.080 0.000 0.620 82 A CB -0.457 18.492 19.000 -0.085 0.000 0.822 82 A HN 0.250 nan 8.150 nan 0.000 0.443 83 K N -0.804 119.548 120.400 -0.080 0.000 2.160 83 K HA -0.184 4.127 4.320 -0.015 0.000 0.206 83 K C 2.339 178.922 176.600 -0.028 0.000 1.047 83 K CA 1.278 57.528 56.287 -0.062 0.000 0.930 83 K CB -0.195 32.252 32.500 -0.088 0.000 0.720 83 K HN 0.349 nan 8.250 nan 0.000 0.450 84 R N 1.754 122.236 120.500 -0.030 0.000 2.081 84 R HA -0.162 4.169 4.340 -0.015 0.000 0.235 84 R C 1.144 177.475 176.300 0.052 0.000 1.131 84 R CA 1.913 58.018 56.100 0.008 0.000 0.960 84 R CB -0.411 29.878 30.300 -0.017 0.000 0.856 84 R HN 0.218 nan 8.270 nan 0.000 0.436 85 D N 0.284 120.692 120.400 0.014 0.000 2.144 85 D HA -0.147 4.484 4.640 -0.015 0.000 0.199 85 D C 2.121 178.481 176.300 0.100 0.000 0.984 85 D CA 1.055 55.076 54.000 0.034 0.000 0.834 85 D CB -0.198 40.582 40.800 -0.033 0.000 0.955 85 D HN 0.306 nan 8.370 nan 0.000 0.465 86 R N 0.174 120.703 120.500 0.049 0.000 2.090 86 R HA 0.045 4.375 4.340 -0.015 0.000 0.228 86 R C 2.592 178.937 176.300 0.075 0.000 1.110 86 R CA 0.408 56.535 56.100 0.046 0.000 0.973 86 R CB -0.202 30.099 30.300 0.001 0.000 0.869 86 R HN 0.203 nan 8.270 nan 0.000 0.440 87 I N 0.271 120.889 120.570 0.080 0.000 2.264 87 I HA -0.312 3.849 4.170 -0.015 0.000 0.248 87 I C 2.152 178.359 176.117 0.150 0.000 1.111 87 I CA 1.225 62.578 61.300 0.088 0.000 1.382 87 I CB -0.233 37.815 38.000 0.079 0.000 1.060 87 I HN 0.087 nan 8.210 nan 0.000 0.418 88 F N 1.110 121.110 119.950 0.084 0.000 2.095 88 F HA -0.249 4.267 4.527 -0.017 0.000 0.298 88 F C 2.336 178.254 175.800 0.197 0.000 1.104 88 F CA 1.785 59.887 58.000 0.170 0.000 1.232 88 F CB -0.411 38.645 39.000 0.094 0.000 0.987 88 F HN -0.216 nan 8.300 nan 0.000 0.475 89 V N 0.776 120.788 119.914 0.164 0.000 2.358 89 V HA -0.272 3.839 4.120 -0.015 0.000 0.246 89 V C 2.559 178.676 176.094 0.038 0.000 1.047 89 V CA 2.164 64.507 62.300 0.072 0.000 1.035 89 V CB -0.801 31.072 31.823 0.084 0.000 0.658 89 V HN 0.321 nan 8.190 nan 0.000 0.452 90 R N -0.012 120.498 120.500 0.018 0.000 2.073 90 R HA -0.147 4.184 4.340 -0.015 0.000 0.234 90 R C 2.182 178.431 176.300 -0.086 0.000 1.134 90 R CA 1.874 57.964 56.100 -0.016 0.000 0.952 90 R CB -0.307 29.989 30.300 -0.006 0.000 0.850 90 R HN 0.394 nan 8.270 nan 0.000 0.433 91 V N 0.223 120.052 119.914 -0.142 0.000 2.358 91 V HA -0.239 3.872 4.120 -0.015 0.000 0.246 91 V C 1.979 177.753 176.094 -0.533 0.000 1.047 91 V CA 1.803 63.905 62.300 -0.330 0.000 1.035 91 V CB -0.813 30.804 31.823 -0.343 0.000 0.658 91 V HN 0.401 nan 8.190 nan 0.000 0.452 92 Y N 1.929 121.864 120.300 -0.608 0.000 2.114 92 Y HA -0.329 4.211 4.550 -0.016 0.000 0.282 92 Y C 2.303 178.029 175.900 -0.291 0.000 1.165 92 Y CA 2.408 60.225 58.100 -0.471 0.000 1.148 92 Y CB -0.602 37.681 38.460 -0.295 0.000 0.972 92 Y HN 0.357 nan 8.280 nan 0.000 0.504 93 N N -1.092 117.524 118.700 -0.139 0.000 2.381 93 N HA -0.132 4.599 4.740 -0.015 0.000 0.182 93 N C 1.359 176.755 175.510 -0.190 0.000 1.025 93 N CA 0.858 53.820 53.050 -0.146 0.000 0.888 93 N CB 0.041 38.515 38.487 -0.022 0.000 0.965 93 N HN 0.259 nan 8.380 nan 0.000 0.438 94 V N 0.254 120.034 119.914 -0.223 0.000 3.578 94 V HA 0.123 4.233 4.120 -0.015 0.000 0.290 94 V C 1.444 177.360 176.094 -0.298 0.000 1.376 94 V CA 0.146 62.330 62.300 -0.194 0.000 1.083 94 V CB 0.190 31.947 31.823 -0.109 0.000 0.911 94 V HN 0.175 nan 8.190 nan 0.000 0.433 95 M N 0.143 119.512 119.600 -0.386 0.000 2.159 95 M HA -0.086 4.385 4.480 -0.015 0.000 0.263 95 M C 1.940 178.063 176.300 -0.295 0.000 1.063 95 M CA 1.822 56.880 55.300 -0.403 0.000 1.110 95 M CB -0.526 31.809 32.600 -0.441 0.000 1.374 95 M HN 0.112 nan 8.290 nan 0.000 0.411 96 K N -0.488 119.768 120.400 -0.241 0.000 2.032 96 K HA -0.171 4.140 4.320 -0.015 0.000 0.209 96 K C 2.164 178.696 176.600 -0.113 0.000 1.048 96 K CA 1.675 57.868 56.287 -0.156 0.000 0.927 96 K CB -0.312 32.111 32.500 -0.128 0.000 0.712 96 K HN 0.410 nan 8.250 nan 0.000 0.441 97 R N 0.448 120.887 120.500 -0.102 0.000 2.120 97 R HA -0.026 4.304 4.340 -0.015 0.000 0.234 97 R C 2.390 178.652 176.300 -0.064 0.000 1.123 97 R CA 1.004 57.108 56.100 0.007 0.000 0.975 97 R CB -0.211 30.165 30.300 0.126 0.000 0.866 97 R HN 0.200 nan 8.270 nan 0.000 0.446 98 I N 0.777 121.092 120.570 -0.426 0.000 2.202 98 I HA -0.256 3.905 4.170 -0.015 0.000 0.242 98 I C 1.744 177.758 176.117 -0.171 0.000 1.091 98 I CA 0.993 61.898 61.300 -0.658 0.000 1.368 98 I CB -0.327 37.184 38.000 -0.815 0.000 1.058 98 I HN 0.169 nan 8.210 nan 0.000 0.410 99 N N 0.341 118.948 118.700 -0.154 0.000 2.223 99 N HA -0.173 4.558 4.740 -0.015 0.000 0.185 99 N C 2.005 177.505 175.510 -0.017 0.000 1.016 99 N CA 1.472 54.474 53.050 -0.080 0.000 0.863 99 N CB -0.238 38.190 38.487 -0.099 0.000 0.983 99 N HN 0.244 nan 8.380 nan 0.000 0.429 100 S N 0.064 115.772 115.700 0.014 0.000 2.368 100 S HA -0.105 4.356 4.470 -0.015 0.000 0.224 100 S C 1.829 176.495 174.600 0.110 0.000 1.029 100 S CA 0.639 58.871 58.200 0.053 0.000 0.988 100 S CB -0.382 62.858 63.200 0.067 0.000 0.838 100 S HN 0.351 nan 8.310 nan 0.000 0.462 101 F N 1.772 121.746 119.950 0.039 0.000 2.134 101 F HA 0.041 4.560 4.527 -0.014 0.000 0.299 101 F C 1.804 177.621 175.800 0.028 0.000 1.097 101 F CA 1.485 59.539 58.000 0.090 0.000 1.264 101 F CB -0.373 38.788 39.000 0.268 0.000 1.001 101 F HN 0.224 nan 8.300 nan 0.000 0.479 102 I N 0.565 121.174 120.570 0.065 0.000 2.142 102 I HA -0.359 3.802 4.170 -0.015 0.000 0.240 102 I C 2.034 178.065 176.117 -0.144 0.000 1.078 102 I CA 1.537 62.789 61.300 -0.081 0.000 1.343 102 I CB -0.662 37.327 38.000 -0.018 0.000 1.046 102 I HN 0.161 nan 8.210 nan 0.000 0.405 103 N N 0.737 119.388 118.700 -0.082 0.000 2.244 103 N HA -0.148 4.583 4.740 -0.015 0.000 0.183 103 N C 1.785 177.250 175.510 -0.076 0.000 1.016 103 N CA 1.096 54.104 53.050 -0.069 0.000 0.866 103 N CB -0.171 38.292 38.487 -0.041 0.000 0.980 103 N HN 0.247 nan 8.380 nan 0.000 0.430 104 K N 0.761 121.104 120.400 -0.094 0.000 2.025 104 K HA 0.082 4.392 4.320 -0.015 0.000 0.207 104 K C 1.502 178.026 176.600 -0.127 0.000 1.049 104 K CA 0.890 57.120 56.287 -0.094 0.000 0.933 104 K CB 0.013 32.456 32.500 -0.095 0.000 0.714 104 K HN 0.132 nan 8.250 nan 0.000 0.438 105 N N 0.701 119.255 118.700 -0.243 0.000 2.416 105 N HA -0.029 4.702 4.740 -0.015 0.000 0.177 105 N C 1.535 176.962 175.510 -0.138 0.000 1.036 105 N CA 0.854 53.754 53.050 -0.250 0.000 0.901 105 N CB 0.092 38.257 38.487 -0.538 0.000 0.976 105 N HN 0.350 nan 8.380 nan 0.000 0.444 106 I N -1.461 119.002 120.570 -0.177 0.000 3.176 106 I HA 0.009 4.170 4.170 -0.015 0.000 0.275 106 I C 0.916 177.109 176.117 0.126 0.000 1.298 106 I CA 0.719 61.912 61.300 -0.177 0.000 1.445 106 I CB -0.123 37.759 38.000 -0.196 0.000 1.075 106 I HN -0.191 nan 8.210 nan 0.000 0.482 107 K N 2.070 122.529 120.400 0.097 0.000 2.487 107 K HA 0.175 4.485 4.320 -0.015 0.000 0.192 107 K C 0.471 177.154 176.600 0.138 0.000 1.027 107 K CA 0.324 56.678 56.287 0.112 0.000 1.054 107 K CB -0.086 32.439 32.500 0.042 0.000 0.824 107 K HN 0.518 nan 8.250 nan 0.000 0.510 108 K N 0.961 121.515 120.400 0.256 0.000 2.399 108 K HA 0.145 4.456 4.320 -0.015 0.000 0.247 108 K C 0.304 176.801 176.600 -0.171 0.000 1.036 108 K CA -0.399 55.965 56.287 0.129 0.000 0.977 108 K CB 0.704 33.312 32.500 0.181 0.000 1.272 108 K HN -0.152 nan 8.250 nan 0.000 0.501 109 S N 0.209 115.783 115.700 -0.209 0.000 2.549 109 S HA -0.047 4.414 4.470 -0.015 0.000 0.283 109 S C 1.344 175.571 174.600 -0.622 0.000 1.320 109 S CA -0.053 57.951 58.200 -0.328 0.000 1.058 109 S CB 0.840 63.946 63.200 -0.156 0.000 0.882 109 S HN 0.642 nan 8.310 nan 0.000 0.498 110 S N 3.324 118.634 115.700 -0.650 0.000 2.419 110 S HA -0.109 4.351 4.470 -0.015 0.000 0.235 110 S C 1.249 175.718 174.600 -0.218 0.000 1.019 110 S CA 1.814 59.646 58.200 -0.614 0.000 0.982 110 S CB -0.657 62.351 63.200 -0.319 0.000 0.789 110 S HN 0.890 nan 8.310 nan 0.000 0.490 111 T N 0.502 114.972 114.554 -0.139 0.000 3.145 111 T HA 0.237 4.578 4.350 -0.015 0.000 0.255 111 T C 0.014 174.717 174.700 0.005 0.000 1.039 111 T CA -0.427 61.654 62.100 -0.032 0.000 0.928 111 T CB -0.071 68.779 68.868 -0.030 0.000 1.029 111 T HN 0.349 nan 8.240 nan 0.000 0.554 112 D N 1.197 121.600 120.400 0.006 0.000 2.350 112 D HA 0.190 4.821 4.640 -0.015 0.000 0.249 112 D C 0.771 177.146 176.300 0.124 0.000 1.119 112 D CA -0.005 54.029 54.000 0.056 0.000 0.886 112 D CB 1.633 42.467 40.800 0.057 0.000 1.195 112 D HN -0.021 nan 8.370 nan 0.000 0.437 113 S N 3.028 118.782 115.700 0.091 0.000 2.383 113 S HA -0.121 4.340 4.470 -0.015 0.000 0.227 113 S C 1.552 176.224 174.600 0.121 0.000 1.026 113 S CA 0.551 58.807 58.200 0.093 0.000 0.981 113 S CB -0.002 63.227 63.200 0.048 0.000 0.818 113 S HN 0.550 nan 8.310 nan 0.000 0.472 114 N N 0.219 118.992 118.700 0.123 0.000 2.309 114 N HA -0.067 4.664 4.740 -0.015 0.000 0.182 114 N C 1.420 176.980 175.510 0.084 0.000 1.018 114 N CA 0.789 53.916 53.050 0.129 0.000 0.876 114 N CB -0.310 38.223 38.487 0.077 0.000 0.972 114 N HN 0.506 nan 8.380 nan 0.000 0.434 115 Y N 2.091 122.392 120.300 0.002 0.000 2.163 115 Y HA -0.152 4.388 4.550 -0.015 0.000 0.288 115 Y C 2.427 178.378 175.900 0.084 0.000 1.136 115 Y CA 1.633 59.736 58.100 0.005 0.000 1.147 115 Y CB -0.031 38.434 38.460 0.008 0.000 0.987 115 Y HN 0.069 nan 8.280 nan 0.000 0.509 116 Q N -0.770 119.210 119.800 0.300 0.000 2.119 116 Q HA -0.167 4.163 4.340 -0.015 0.000 0.201 116 Q C 2.057 178.200 176.000 0.237 0.000 0.972 116 Q CA 1.114 57.122 55.803 0.342 0.000 0.847 116 Q CB -0.145 28.821 28.738 0.380 0.000 0.903 116 Q HN 0.378 nan 8.270 nan 0.000 0.433 117 L N 0.527 121.832 121.223 0.138 0.000 2.046 117 L HA -0.152 4.179 4.340 -0.015 0.000 0.208 117 L C 2.328 179.357 176.870 0.265 0.000 1.077 117 L CA 1.941 56.862 54.840 0.136 0.000 0.747 117 L CB -1.474 40.719 42.059 0.225 0.000 0.896 117 L HN 0.152 nan 8.230 nan 0.000 0.432 118 A N -1.114 121.805 122.820 0.164 0.000 1.902 118 A HA -0.154 4.157 4.320 -0.015 0.000 0.217 118 A C 2.403 179.990 177.584 0.005 0.000 1.181 118 A CA 1.897 53.957 52.037 0.039 0.000 0.623 118 A CB -0.843 17.976 19.000 -0.302 0.000 0.818 118 A HN 0.228 nan 8.150 nan 0.000 0.443 119 V N -1.340 118.555 119.914 -0.032 0.000 2.427 119 V HA -0.222 3.889 4.120 -0.015 0.000 0.248 119 V C 2.243 178.453 176.094 0.193 0.000 1.051 119 V CA 1.993 64.327 62.300 0.057 0.000 1.048 119 V CB -0.942 30.948 31.823 0.112 0.000 0.666 119 V HN 0.613 nan 8.190 nan 0.000 0.456 120 F N 0.538 120.488 119.950 0.000 0.000 2.069 120 F HA -0.243 4.275 4.527 -0.016 0.000 0.298 120 F C 2.476 178.173 175.800 -0.172 0.000 1.113 120 F CA 2.039 59.843 58.000 -0.327 0.000 1.214 120 F CB -0.156 38.435 39.000 -0.682 0.000 0.978 120 F HN 0.038 nan 8.300 nan 0.000 0.474 121 M N -0.556 119.133 119.600 0.148 0.000 2.117 121 M HA -0.164 4.307 4.480 -0.015 0.000 0.262 121 M C 2.239 178.500 176.300 -0.065 0.000 1.065 121 M CA 1.376 56.706 55.300 0.051 0.000 1.114 121 M CB -1.276 31.391 32.600 0.112 0.000 1.361 121 M HN 0.354 nan 8.290 nan 0.000 0.408 122 L N 1.017 122.208 121.223 -0.054 0.000 2.046 122 L HA -0.106 4.225 4.340 -0.015 0.000 0.208 122 L C 2.356 179.108 176.870 -0.197 0.000 1.077 122 L CA 1.766 56.537 54.840 -0.116 0.000 0.747 122 L CB -0.623 41.380 42.059 -0.092 0.000 0.896 122 L HN 0.207 nan 8.230 nan 0.000 0.432 123 M N -0.912 118.592 119.600 -0.159 0.000 2.144 123 M HA -0.206 4.264 4.480 -0.015 0.000 0.260 123 M C 2.111 178.227 176.300 -0.306 0.000 1.067 123 M CA 1.572 56.757 55.300 -0.192 0.000 1.095 123 M CB -0.480 32.092 32.600 -0.047 0.000 1.365 123 M HN 0.252 nan 8.290 nan 0.000 0.406 124 E N -0.011 120.014 120.200 -0.291 0.000 2.077 124 E HA -0.166 4.174 4.350 -0.015 0.000 0.193 124 E C 2.139 178.665 176.600 -0.123 0.000 0.989 124 E CA 2.127 58.400 56.400 -0.212 0.000 0.800 124 E CB -0.655 28.942 29.700 -0.172 0.000 0.746 124 E HN 0.621 nan 8.360 nan 0.000 0.452 125 T N -1.321 113.138 114.554 -0.157 0.000 2.915 125 T HA -0.060 4.280 4.350 -0.015 0.000 0.269 125 T C 1.884 176.456 174.700 -0.214 0.000 1.071 125 T CA 0.876 62.916 62.100 -0.100 0.000 1.132 125 T CB 0.009 68.792 68.868 -0.141 0.000 0.878 125 T HN -0.023 nan 8.240 nan 0.000 0.479 126 M N -0.445 118.821 119.600 -0.557 0.000 2.325 126 M HA 0.311 4.781 4.480 -0.015 0.000 0.265 126 M C 1.303 176.717 176.300 -1.478 0.000 1.094 126 M CA 1.142 55.814 55.300 -1.047 0.000 1.161 126 M CB -0.259 31.388 32.600 -1.588 0.000 1.358 126 M HN 0.346 nan 8.290 nan 0.000 0.446 127 F N -1.797 117.558 119.950 -0.992 0.000 2.767 127 F HA 0.229 4.746 4.527 -0.016 0.000 0.323 127 F C -0.017 175.049 175.800 -1.223 0.000 1.091 127 F CA -0.451 56.685 58.000 -1.439 0.000 1.192 127 F CB 0.355 38.423 39.000 -1.554 0.000 1.056 127 F HN -0.029 nan 8.300 nan 0.000 0.571 128 F N 0.218 120.083 119.950 -0.141 0.000 3.091 128 F HA -0.262 4.256 4.527 -0.015 0.000 0.288 128 F C 0.072 175.847 175.800 -0.042 0.000 0.907 128 F CA -0.533 57.432 58.000 -0.059 0.000 1.028 128 F CB -2.762 36.250 39.000 0.020 0.000 1.022 128 F HN -0.118 nan 8.300 nan 0.000 0.665 129 I N 1.107 121.656 120.570 -0.036 0.000 2.638 129 I HA 0.166 4.326 4.170 -0.015 0.000 0.286 129 I C 1.364 177.492 176.117 0.019 0.000 1.088 129 I CA -0.168 61.127 61.300 -0.009 0.000 1.397 129 I CB 0.563 38.514 38.000 -0.083 0.000 1.414 129 I HN 0.143 nan 8.210 nan 0.000 0.566 130 R N 3.477 124.025 120.500 0.080 0.000 2.734 130 R HA -0.010 4.321 4.340 -0.015 0.000 0.266 130 R C 0.991 177.367 176.300 0.127 0.000 1.044 130 R CA -0.101 56.078 56.100 0.132 0.000 1.128 130 R CB 0.290 30.684 30.300 0.158 0.000 1.010 130 R HN 0.576 nan 8.270 nan 0.000 0.461 131 F N 1.686 121.675 119.950 0.065 0.000 2.085 131 F HA -0.259 4.261 4.527 -0.012 0.000 0.299 131 F C 1.362 177.221 175.800 0.099 0.000 1.096 131 F CA 2.517 60.583 58.000 0.110 0.000 1.227 131 F CB -0.054 39.031 39.000 0.142 0.000 0.983 131 F HN 0.802 nan 8.300 nan 0.000 0.482 132 G N 2.015 111.034 108.800 0.365 0.000 2.520 132 G HA2 -0.271 3.680 3.960 -0.015 0.000 0.264 132 G HA3 -0.271 3.680 3.960 -0.015 0.000 0.264 132 G C -0.114 175.005 174.900 0.364 0.000 1.140 132 G CA -0.038 45.211 45.100 0.247 0.000 1.012 132 G HN 0.516 nan 8.290 nan 0.000 0.511 133 K N 0.687 121.397 120.400 0.516 0.000 2.436 133 K HA 0.254 4.565 4.320 -0.015 0.000 0.275 133 K C 1.962 178.687 176.600 0.208 0.000 0.999 133 K CA -0.363 56.151 56.287 0.379 0.000 0.980 133 K CB 0.348 33.006 32.500 0.263 0.000 0.919 133 K HN 0.178 nan 8.250 nan 0.000 0.484 134 M N 2.240 121.901 119.600 0.102 0.000 2.106 134 M HA -0.240 4.231 4.480 -0.015 0.000 0.259 134 M C 2.020 178.336 176.300 0.026 0.000 1.068 134 M CA 1.792 57.121 55.300 0.049 0.000 1.100 134 M CB -0.932 31.667 32.600 -0.002 0.000 1.351 134 M HN 0.653 nan 8.290 nan 0.000 0.404 135 K N -0.035 120.314 120.400 -0.086 0.000 2.077 135 K HA -0.238 4.073 4.320 -0.015 0.000 0.213 135 K C 1.792 178.261 176.600 -0.218 0.000 1.051 135 K CA 2.062 58.205 56.287 -0.241 0.000 0.929 135 K CB -0.303 31.894 32.500 -0.505 0.000 0.715 135 K HN 0.378 nan 8.250 nan 0.000 0.451 136 Y N 0.328 120.691 120.300 0.106 0.000 2.420 136 Y HA -0.030 4.510 4.550 -0.017 0.000 0.292 136 Y C 2.182 178.156 175.900 0.123 0.000 1.119 136 Y CA 0.154 58.320 58.100 0.111 0.000 1.229 136 Y CB 0.100 38.631 38.460 0.117 0.000 1.026 136 Y HN 0.081 nan 8.280 nan 0.000 0.554 137 L N 0.788 122.160 121.223 0.249 0.000 2.017 137 L HA -0.260 4.071 4.340 -0.015 0.000 0.208 137 L C 2.479 179.452 176.870 0.173 0.000 1.073 137 L CA 1.836 56.807 54.840 0.219 0.000 0.745 137 L CB -0.345 41.860 42.059 0.243 0.000 0.894 137 L HN 0.245 nan 8.230 nan 0.000 0.432 138 K N -0.169 120.311 120.400 0.133 0.000 2.057 138 K HA -0.271 4.040 4.320 -0.015 0.000 0.207 138 K C 2.007 178.667 176.600 0.100 0.000 1.049 138 K CA 1.951 58.299 56.287 0.102 0.000 0.931 138 K CB -0.057 32.482 32.500 0.065 0.000 0.714 138 K HN 0.364 nan 8.250 nan 0.000 0.440 139 E N -0.633 119.633 120.200 0.110 0.000 2.086 139 E HA -0.069 4.272 4.350 -0.015 0.000 0.190 139 E C 0.759 177.446 176.600 0.146 0.000 0.975 139 E CA 0.754 57.226 56.400 0.120 0.000 0.813 139 E CB 0.345 30.125 29.700 0.133 0.000 0.768 139 E HN 0.306 nan 8.360 nan 0.000 0.457 140 N N 0.167 118.978 118.700 0.185 0.000 2.159 140 N HA 0.015 4.746 4.740 -0.015 0.000 0.217 140 N C -0.685 174.920 175.510 0.157 0.000 1.223 140 N CA 0.130 53.283 53.050 0.172 0.000 0.896 140 N CB 1.191 39.800 38.487 0.202 0.000 1.064 140 N HN 0.041 nan 8.380 nan 0.000 0.518 141 E N 0.119 120.416 120.200 0.162 0.000 2.722 141 E HA -0.146 4.195 4.350 -0.015 0.000 0.265 141 E C -0.694 176.016 176.600 0.183 0.000 1.081 141 E CA 0.758 57.255 56.400 0.160 0.000 0.781 141 E CB -2.202 27.576 29.700 0.130 0.000 1.372 141 E HN 0.227 nan 8.360 nan 0.000 0.423 142 T N 0.140 114.819 114.554 0.208 0.000 2.869 142 T HA 0.389 4.730 4.350 -0.015 0.000 0.295 142 T C 0.524 175.358 174.700 0.224 0.000 0.987 142 T CA -0.311 61.919 62.100 0.217 0.000 1.109 142 T CB 1.762 70.763 68.868 0.221 0.000 0.932 142 T HN -0.077 nan 8.240 nan 0.000 0.518 143 V N 2.775 122.822 119.914 0.221 0.000 2.459 143 V HA 0.805 4.915 4.120 -0.015 0.000 0.295 143 V C 0.714 176.842 176.094 0.057 0.000 1.029 143 V CA -0.410 61.964 62.300 0.123 0.000 0.874 143 V CB 1.614 33.437 31.823 -0.001 0.000 0.985 143 V HN 1.070 nan 8.190 nan 0.000 0.438 144 G N 1.634 110.397 108.800 -0.062 0.000 3.243 144 G HA2 0.481 4.431 3.960 -0.015 0.000 0.248 144 G HA3 0.481 4.431 3.960 -0.015 0.000 0.248 144 G C 0.425 175.151 174.900 -0.289 0.000 1.267 144 G CA -0.582 44.425 45.100 -0.155 0.000 0.906 144 G HN 0.561 nan 8.290 nan 0.000 0.592 145 L N -0.375 120.699 121.223 -0.249 0.000 1.994 145 L HA 0.058 4.389 4.340 -0.015 0.000 0.208 145 L C 2.799 179.650 176.870 -0.032 0.000 1.071 145 L CA 1.142 55.810 54.840 -0.287 0.000 0.745 145 L CB -0.221 41.460 42.059 -0.630 0.000 0.892 145 L HN 0.383 nan 8.230 nan 0.000 0.431 146 L N -0.228 120.972 121.223 -0.038 0.000 2.265 146 L HA -0.171 4.160 4.340 -0.015 0.000 0.215 146 L C 1.933 178.820 176.870 0.028 0.000 1.117 146 L CA 1.842 56.681 54.840 -0.002 0.000 0.782 146 L CB -0.306 41.559 42.059 -0.324 0.000 0.914 146 L HN 0.481 nan 8.230 nan 0.000 0.441 147 T N -3.119 111.475 114.554 0.066 0.000 3.145 147 T HA 0.158 4.499 4.350 -0.015 0.000 0.255 147 T C 0.427 175.368 174.700 0.402 0.000 1.039 147 T CA -0.575 61.661 62.100 0.227 0.000 0.928 147 T CB -0.010 68.991 68.868 0.222 0.000 1.029 147 T HN -0.108 nan 8.240 nan 0.000 0.554 148 L N 2.354 123.719 121.223 0.237 0.000 2.490 148 L HA 0.373 4.703 4.340 -0.015 0.000 0.274 148 L C 0.339 177.442 176.870 0.389 0.000 1.201 148 L CA 0.487 55.448 54.840 0.203 0.000 0.869 148 L CB 0.186 42.282 42.059 0.061 0.000 1.123 148 L HN 0.204 nan 8.230 nan 0.000 0.484 149 K N 2.425 123.115 120.400 0.483 0.000 2.280 149 K HA 0.372 4.683 4.320 -0.015 0.000 0.234 149 K C 0.906 177.506 176.600 0.001 0.000 1.028 149 K CA -0.858 55.480 56.287 0.086 0.000 0.882 149 K CB 0.943 33.339 32.500 -0.173 0.000 1.194 149 K HN 0.417 nan 8.250 nan 0.000 0.458 150 N N 1.523 120.169 118.700 -0.091 0.000 2.309 150 N HA -0.163 4.568 4.740 -0.015 0.000 0.182 150 N C 1.221 176.664 175.510 -0.111 0.000 1.018 150 N CA 1.174 54.172 53.050 -0.087 0.000 0.876 150 N CB 0.015 38.451 38.487 -0.086 0.000 0.972 150 N HN 0.503 nan 8.380 nan 0.000 0.434 151 K N 0.492 120.765 120.400 -0.211 0.000 2.280 151 K HA -0.102 4.208 4.320 -0.015 0.000 0.202 151 K C 0.948 177.430 176.600 -0.196 0.000 1.047 151 K CA 1.133 57.279 56.287 -0.235 0.000 0.942 151 K CB -0.311 32.005 32.500 -0.307 0.000 0.739 151 K HN 0.303 nan 8.250 nan 0.000 0.457 152 H N 0.339 119.417 119.070 0.013 0.000 2.551 152 H HA 0.217 4.764 4.556 -0.015 0.000 0.266 152 H C 0.134 175.488 175.328 0.044 0.000 0.977 152 H CA 0.373 56.455 56.048 0.057 0.000 1.163 152 H CB -0.025 29.795 29.762 0.097 0.000 1.381 152 H HN 0.173 nan 8.280 nan 0.000 0.581 153 I N 1.306 121.926 120.570 0.083 0.000 2.389 153 I HA 0.167 4.328 4.170 -0.015 0.000 0.288 153 I C -0.236 175.886 176.117 0.008 0.000 0.999 153 I CA -0.622 60.703 61.300 0.042 0.000 1.129 153 I CB 2.339 40.340 38.000 0.002 0.000 1.288 153 I HN -0.189 nan 8.210 nan 0.000 0.444 154 E N 5.945 126.152 120.200 0.011 0.000 2.185 154 E HA 0.560 4.900 4.350 -0.015 0.000 0.261 154 E C -1.238 175.364 176.600 0.004 0.000 0.879 154 E CA -0.551 55.850 56.400 0.002 0.000 0.756 154 E CB 1.308 31.012 29.700 0.006 0.000 1.152 154 E HN 0.349 nan 8.360 nan 0.000 0.416 155 I N 3.102 123.670 120.570 -0.003 0.000 2.365 155 I HA 0.339 4.499 4.170 -0.015 0.000 0.291 155 I C 0.209 176.347 176.117 0.035 0.000 1.004 155 I CA 0.177 61.480 61.300 0.005 0.000 1.311 155 I CB 1.210 39.194 38.000 -0.027 0.000 1.401 155 I HN 0.518 nan 8.210 nan 0.000 0.491 156 S N 5.275 121.019 115.700 0.074 0.000 2.697 156 S HA 0.661 5.122 4.470 -0.015 0.000 0.289 156 S C -2.196 172.474 174.600 0.116 0.000 1.149 156 S CA -1.331 56.914 58.200 0.076 0.000 0.850 156 S CB 1.563 64.798 63.200 0.058 0.000 1.151 156 S HN 0.283 nan 8.310 nan 0.000 0.491 157 P HA -0.127 nan 4.420 nan 0.000 0.216 157 P C 0.139 177.512 177.300 0.121 0.000 1.167 157 P CA 1.708 64.863 63.100 0.093 0.000 0.933 157 P CB -0.050 31.684 31.700 0.057 0.000 0.793 158 D N -1.778 118.675 120.400 0.089 0.000 2.501 158 D HA 0.117 4.748 4.640 -0.015 0.000 0.224 158 D C 0.515 176.839 176.300 0.040 0.000 1.202 158 D CA 0.222 54.227 54.000 0.009 0.000 0.829 158 D CB 0.315 41.104 40.800 -0.018 0.000 1.023 158 D HN 0.428 nan 8.370 nan 0.000 0.499 159 K N -0.642 119.877 120.400 0.198 0.000 2.533 159 K HA 0.628 4.939 4.320 -0.015 0.000 0.272 159 K C -1.239 175.516 176.600 0.259 0.000 0.985 159 K CA -0.810 55.609 56.287 0.220 0.000 0.876 159 K CB 1.839 34.386 32.500 0.078 0.000 1.452 159 K HN -0.226 nan 8.250 nan 0.000 0.439 160 I N 1.709 122.384 120.570 0.175 0.000 2.465 160 I HA 0.322 4.483 4.170 -0.015 0.000 0.291 160 I C -1.010 175.120 176.117 0.022 0.000 1.014 160 I CA -1.386 59.959 61.300 0.075 0.000 1.093 160 I CB 2.256 40.272 38.000 0.026 0.000 1.267 160 I HN 0.323 nan 8.210 nan 0.000 0.431 161 V N 7.129 127.048 119.914 0.008 0.000 2.370 161 V HA 0.440 4.550 4.120 -0.015 0.000 0.283 161 V C -0.021 176.080 176.094 0.010 0.000 1.023 161 V CA -0.468 61.824 62.300 -0.014 0.000 0.857 161 V CB 1.706 33.517 31.823 -0.021 0.000 0.985 161 V HN 0.453 nan 8.190 nan 0.000 0.443 162 I N 5.360 125.938 120.570 0.013 0.000 2.321 162 I HA 0.476 4.637 4.170 -0.015 0.000 0.291 162 I C 0.092 176.275 176.117 0.111 0.000 0.998 162 I CA -0.162 61.203 61.300 0.107 0.000 1.227 162 I CB 0.971 39.060 38.000 0.149 0.000 1.368 162 I HN 0.466 nan 8.210 nan 0.000 0.466 163 K N 7.401 127.909 120.400 0.180 0.000 2.471 163 K HA 0.681 4.991 4.320 -0.015 0.000 0.252 163 K C -1.309 175.451 176.600 0.267 0.000 0.938 163 K CA -0.586 55.752 56.287 0.086 0.000 0.796 163 K CB 2.153 34.672 32.500 0.030 0.000 1.161 163 K HN 0.505 nan 8.250 nan 0.000 0.425 164 F N -1.481 118.467 119.950 -0.003 0.000 2.741 164 F HA 0.536 5.053 4.527 -0.016 0.000 0.313 164 F C -1.522 174.293 175.800 0.025 0.000 1.153 164 F CA -1.297 56.679 58.000 -0.041 0.000 0.931 164 F CB 0.691 39.510 39.000 -0.300 0.000 1.335 164 F HN 0.027 nan 8.300 nan 0.000 0.460 165 V N 2.064 122.091 119.914 0.189 0.000 2.347 165 V HA 0.723 4.834 4.120 -0.015 0.000 0.280 165 V C 0.433 176.712 176.094 0.308 0.000 1.021 165 V CA 0.196 62.564 62.300 0.113 0.000 0.847 165 V CB 0.462 32.341 31.823 0.093 0.000 0.990 165 V HN 1.190 nan 8.190 nan 0.000 0.444 166 G N 3.586 112.594 108.800 0.346 0.000 2.849 166 G HA2 0.340 4.291 3.960 -0.015 0.000 0.174 166 G HA3 0.340 4.291 3.960 -0.015 0.000 0.174 166 G C -0.113 174.953 174.900 0.278 0.000 1.370 166 G CA -0.744 44.626 45.100 0.450 0.000 1.040 166 G HN 0.620 nan 8.290 nan 0.000 0.582 167 K N 0.122 120.673 120.400 0.251 0.000 2.527 167 K HA 0.035 4.346 4.320 -0.015 0.000 0.278 167 K C -0.319 176.359 176.600 0.131 0.000 0.981 167 K CA 0.796 57.172 56.287 0.148 0.000 1.009 167 K CB 0.126 32.698 32.500 0.120 0.000 0.895 167 K HN 0.416 nan 8.250 nan 0.000 0.493 168 D N 2.402 122.852 120.400 0.084 0.000 3.076 168 D HA -0.165 4.466 4.640 -0.015 0.000 0.218 168 D C -0.515 175.817 176.300 0.054 0.000 1.156 168 D CA 1.097 55.137 54.000 0.066 0.000 0.921 168 D CB -0.455 40.389 40.800 0.073 0.000 1.113 168 D HN 0.772 nan 8.370 nan 0.000 0.418 169 K N -2.665 117.772 120.400 0.063 0.000 3.281 169 K HA -0.183 4.128 4.320 -0.015 0.000 0.295 169 K C -0.238 176.353 176.600 -0.015 0.000 1.233 169 K CA 0.610 56.920 56.287 0.039 0.000 0.866 169 K CB -2.117 30.404 32.500 0.035 0.000 1.265 169 K HN 0.346 nan 8.250 nan 0.000 0.482 170 V N 1.751 121.641 119.914 -0.040 0.000 2.488 170 V HA 0.107 4.217 4.120 -0.015 0.000 0.277 170 V C 0.999 176.859 176.094 -0.390 0.000 1.046 170 V CA -0.202 61.981 62.300 -0.195 0.000 0.986 170 V CB 1.663 33.369 31.823 -0.195 0.000 0.989 170 V HN 0.212 nan 8.190 nan 0.000 0.475 171 S N 3.958 119.413 115.700 -0.410 0.000 2.565 171 S HA 0.446 4.907 4.470 -0.015 0.000 0.276 171 S C -0.451 173.667 174.600 -0.804 0.000 1.326 171 S CA -0.271 57.650 58.200 -0.465 0.000 1.045 171 S CB 0.237 63.266 63.200 -0.285 0.000 0.918 171 S HN 0.807 nan 8.310 nan 0.000 0.505 172 H N 0.798 119.476 119.070 -0.654 0.000 2.690 172 H HA 0.567 5.114 4.556 -0.015 0.000 0.368 172 H C -0.486 174.299 175.328 -0.906 0.000 1.150 172 H CA -0.665 54.850 56.048 -0.888 0.000 1.174 172 H CB 1.491 30.511 29.762 -1.236 0.000 1.684 172 H HN 0.593 nan 8.280 nan 0.000 0.538 173 E N 2.702 122.368 120.200 -0.889 0.000 2.274 173 E HA 0.340 4.681 4.350 -0.015 0.000 0.269 173 E C -1.684 174.388 176.600 -0.881 0.000 0.891 173 E CA -0.581 55.423 56.400 -0.660 0.000 0.784 173 E CB 1.089 30.568 29.700 -0.368 0.000 1.225 173 E HN 0.312 nan 8.360 nan 0.000 0.412 174 F N 2.348 122.106 119.950 -0.321 0.000 2.546 174 F HA 0.545 5.063 4.527 -0.016 0.000 0.320 174 F C -0.393 175.140 175.800 -0.445 0.000 1.076 174 F CA -0.984 56.663 58.000 -0.588 0.000 0.928 174 F CB 1.964 40.152 39.000 -1.355 0.000 1.189 174 F HN 0.209 nan 8.300 nan 0.000 0.465 175 V N 3.689 123.523 119.914 -0.133 0.000 2.540 175 V HA 0.766 4.877 4.120 -0.015 0.000 0.302 175 V C -1.502 174.582 176.094 -0.017 0.000 1.035 175 V CA -0.651 61.584 62.300 -0.108 0.000 0.873 175 V CB 1.923 33.651 31.823 -0.160 0.000 0.992 175 V HN 0.528 nan 8.190 nan 0.000 0.428 176 V N 7.060 126.961 119.914 -0.022 0.000 2.357 176 V HA 0.503 4.613 4.120 -0.015 0.000 0.284 176 V C -0.275 175.808 176.094 -0.018 0.000 1.018 176 V CA -0.595 61.759 62.300 0.090 0.000 0.841 176 V CB 1.116 33.076 31.823 0.229 0.000 0.991 176 V HN 1.014 nan 8.190 nan 0.000 0.437 177 H N 2.212 121.374 119.070 0.152 0.000 2.505 177 H HA 0.261 4.808 4.556 -0.015 0.000 0.355 177 H C 1.174 176.413 175.328 -0.149 0.000 1.179 177 H CA -0.332 55.728 56.048 0.019 0.000 1.343 177 H CB 1.288 31.049 29.762 -0.002 0.000 1.501 177 H HN 0.603 nan 8.280 nan 0.000 0.569 178 K N 0.785 120.978 120.400 -0.345 0.000 2.113 178 K HA -0.193 4.118 4.320 -0.015 0.000 0.208 178 K C 1.740 178.155 176.600 -0.308 0.000 1.047 178 K CA 1.769 57.542 56.287 -0.856 0.000 0.928 178 K CB -0.055 32.028 32.500 -0.695 0.000 0.716 178 K HN 0.659 nan 8.250 nan 0.000 0.446 179 S N 0.139 115.769 115.700 -0.116 0.000 2.515 179 S HA -0.076 4.385 4.470 -0.015 0.000 0.231 179 S C 0.725 175.332 174.600 0.013 0.000 0.987 179 S CA 0.033 58.210 58.200 -0.039 0.000 0.936 179 S CB -0.411 62.775 63.200 -0.025 0.000 0.766 179 S HN 0.299 nan 8.310 nan 0.000 0.528 180 N N 2.017 120.748 118.700 0.051 0.000 2.514 180 N HA 0.089 4.820 4.740 -0.015 0.000 0.277 180 N C 1.343 176.903 175.510 0.084 0.000 1.126 180 N CA -0.315 52.776 53.050 0.070 0.000 0.978 180 N CB 0.869 39.409 38.487 0.089 0.000 1.106 180 N HN 0.467 nan 8.380 nan 0.000 0.461 181 R N 3.085 123.610 120.500 0.041 0.000 2.211 181 R HA -0.112 4.218 4.340 -0.015 0.000 0.240 181 R C 1.702 178.029 176.300 0.044 0.000 1.144 181 R CA 0.927 57.048 56.100 0.035 0.000 0.992 181 R CB -0.289 30.009 30.300 -0.004 0.000 0.869 181 R HN 0.548 nan 8.270 nan 0.000 0.462 182 L N 0.317 121.568 121.223 0.047 0.000 2.313 182 L HA -0.072 4.258 4.340 -0.015 0.000 0.214 182 L C 2.094 179.022 176.870 0.096 0.000 1.119 182 L CA 0.775 55.640 54.840 0.041 0.000 0.809 182 L CB -0.212 41.861 42.059 0.023 0.000 0.933 182 L HN 0.201 nan 8.230 nan 0.000 0.449 183 Y N 1.058 121.374 120.300 0.026 0.000 2.070 183 Y HA -0.334 4.207 4.550 -0.016 0.000 0.279 183 Y C 2.606 178.530 175.900 0.041 0.000 1.134 183 Y CA 1.987 60.111 58.100 0.039 0.000 1.113 183 Y CB 0.011 38.498 38.460 0.044 0.000 0.981 183 Y HN -0.014 nan 8.280 nan 0.000 0.487 184 K N -0.425 120.053 120.400 0.129 0.000 2.026 184 K HA -0.117 4.194 4.320 -0.015 0.000 0.208 184 K C -0.445 176.164 176.600 0.015 0.000 1.048 184 K CA 1.699 58.008 56.287 0.036 0.000 0.929 184 K CB -1.366 31.214 32.500 0.134 0.000 0.713 184 K HN 0.305 nan 8.250 nan 0.000 0.439 185 P HA -0.199 nan 4.420 nan 0.000 0.216 185 P C 1.341 178.690 177.300 0.082 0.000 1.153 185 P CA 1.021 64.206 63.100 0.141 0.000 0.858 185 P CB 0.092 31.795 31.700 0.004 0.000 0.789 186 L N -1.218 119.995 121.223 -0.016 0.000 2.072 186 L HA -0.060 4.271 4.340 -0.015 0.000 0.205 186 L C 2.152 178.956 176.870 -0.111 0.000 1.079 186 L CA 1.500 56.307 54.840 -0.055 0.000 0.752 186 L CB -1.601 40.426 42.059 -0.054 0.000 0.906 186 L HN -0.151 nan 8.230 nan 0.000 0.436 187 L N 0.424 121.523 121.223 -0.208 0.000 2.013 187 L HA -0.263 4.068 4.340 -0.015 0.000 0.212 187 L C 2.617 179.418 176.870 -0.115 0.000 1.073 187 L CA 2.582 57.282 54.840 -0.234 0.000 0.753 187 L CB -0.818 41.016 42.059 -0.374 0.000 0.890 187 L HN 0.569 nan 8.230 nan 0.000 0.432 188 K N -1.500 118.864 120.400 -0.059 0.000 2.243 188 K HA -0.120 4.191 4.320 -0.015 0.000 0.201 188 K C 2.053 178.637 176.600 -0.027 0.000 1.051 188 K CA 1.155 57.420 56.287 -0.037 0.000 0.970 188 K CB -0.430 32.055 32.500 -0.025 0.000 0.755 188 K HN 0.285 nan 8.250 nan 0.000 0.465 189 L N 2.268 123.500 121.223 0.014 0.000 2.056 189 L HA 0.011 4.342 4.340 -0.015 0.000 0.207 189 L C 0.909 177.742 176.870 -0.061 0.000 1.078 189 L CA 1.581 56.423 54.840 0.004 0.000 0.749 189 L CB -0.582 41.498 42.059 0.035 0.000 0.901 189 L HN 0.217 nan 8.230 nan 0.000 0.433 190 T N -0.032 114.473 114.554 -0.082 0.000 2.930 190 T HA 0.026 4.366 4.350 -0.015 0.000 0.306 190 T C -0.468 174.191 174.700 -0.069 0.000 1.045 190 T CA -0.226 61.821 62.100 -0.089 0.000 1.134 190 T CB -0.003 68.812 68.868 -0.089 0.000 0.961 190 T HN 0.323 nan 8.240 nan 0.000 0.545 191 D N 2.992 123.354 120.400 -0.064 0.000 2.464 191 D HA 0.300 4.931 4.640 -0.015 0.000 0.243 191 D C 0.360 176.628 176.300 -0.054 0.000 1.104 191 D CA -0.649 53.319 54.000 -0.053 0.000 0.883 191 D CB 0.952 41.724 40.800 -0.045 0.000 1.050 191 D HN 0.450 nan 8.370 nan 0.000 0.524 192 D N 0.696 121.066 120.400 -0.049 0.000 2.309 192 D HA -0.134 4.497 4.640 -0.015 0.000 0.212 192 D C 1.742 178.015 176.300 -0.045 0.000 0.968 192 D CA 1.104 55.076 54.000 -0.047 0.000 0.882 192 D CB 0.283 41.059 40.800 -0.040 0.000 0.918 192 D HN 0.407 nan 8.370 nan 0.000 0.503 193 S N -1.501 114.174 115.700 -0.041 0.000 2.558 193 S HA 0.104 4.565 4.470 -0.015 0.000 0.217 193 S C 0.897 175.471 174.600 -0.043 0.000 0.975 193 S CA -0.315 57.862 58.200 -0.038 0.000 0.912 193 S CB 0.391 63.572 63.200 -0.031 0.000 0.776 193 S HN -0.099 nan 8.310 nan 0.000 0.526 194 S N 3.384 119.053 115.700 -0.051 0.000 2.143 194 S HA 0.356 4.817 4.470 -0.015 0.000 0.188 194 S C -2.057 172.494 174.600 -0.083 0.000 1.431 194 S CA -1.033 57.131 58.200 -0.059 0.000 1.253 194 S CB 1.275 64.446 63.200 -0.049 0.000 1.137 194 S HN 0.379 nan 8.310 nan 0.000 0.457 195 P HA -0.093 nan 4.420 nan 0.000 0.220 195 P C 0.779 177.982 177.300 -0.163 0.000 1.148 195 P CA 1.152 64.180 63.100 -0.119 0.000 0.803 195 P CB 0.288 31.925 31.700 -0.105 0.000 0.782 196 E N -0.420 119.688 120.200 -0.153 0.000 2.489 196 E HA 0.060 4.401 4.350 -0.015 0.000 0.193 196 E C 0.587 177.024 176.600 -0.271 0.000 1.057 196 E CA 0.335 56.616 56.400 -0.200 0.000 0.866 196 E CB 0.040 29.651 29.700 -0.149 0.000 0.916 196 E HN 0.435 nan 8.360 nan 0.000 0.500 197 E N 0.519 120.597 120.200 -0.204 0.000 2.313 197 E HA 0.187 4.528 4.350 -0.015 0.000 0.272 197 E C -0.091 176.390 176.600 -0.197 0.000 1.038 197 E CA -0.507 55.780 56.400 -0.187 0.000 0.863 197 E CB 0.625 30.286 29.700 -0.065 0.000 1.060 197 E HN -0.081 nan 8.360 nan 0.000 0.402 198 F N 1.428 121.387 119.950 0.014 0.000 2.518 198 F HA -0.072 4.446 4.527 -0.015 0.000 0.359 198 F C 1.653 177.441 175.800 -0.021 0.000 1.118 198 F CA -0.078 57.939 58.000 0.029 0.000 1.287 198 F CB 0.209 39.248 39.000 0.066 0.000 1.132 198 F HN 0.424 nan 8.300 nan 0.000 0.587 199 L N 2.742 124.038 121.223 0.121 0.000 2.027 199 L HA -0.037 4.294 4.340 -0.015 0.000 0.206 199 L C 0.798 177.523 176.870 -0.242 0.000 1.074 199 L CA 1.752 56.495 54.840 -0.162 0.000 0.745 199 L CB -0.586 41.242 42.059 -0.386 0.000 0.898 199 L HN 0.404 nan 8.230 nan 0.000 0.433 200 F N 1.002 121.037 119.950 0.142 0.000 2.606 200 F HA 0.201 4.720 4.527 -0.014 0.000 0.347 200 F C 1.463 177.299 175.800 0.060 0.000 1.207 200 F CA -0.089 57.964 58.000 0.088 0.000 1.306 200 F CB -1.144 37.898 39.000 0.069 0.000 1.657 200 F HN 0.321 nan 8.300 nan 0.000 0.606 201 N N -0.420 118.390 118.700 0.183 0.000 2.515 201 N HA -0.093 4.638 4.740 -0.015 0.000 0.185 201 N C 1.142 176.713 175.510 0.100 0.000 1.109 201 N CA 0.396 53.537 53.050 0.152 0.000 0.903 201 N CB 0.140 38.703 38.487 0.127 0.000 0.969 201 N HN 0.090 nan 8.380 nan 0.000 0.450 202 K N 0.439 120.901 120.400 0.104 0.000 2.397 202 K HA 0.285 4.596 4.320 -0.015 0.000 0.202 202 K C 0.064 176.684 176.600 0.034 0.000 1.022 202 K CA -0.072 56.255 56.287 0.066 0.000 1.141 202 K CB 0.601 33.144 32.500 0.071 0.000 0.857 202 K HN 0.279 nan 8.250 nan 0.000 0.514 203 L N 0.215 121.451 121.223 0.022 0.000 2.347 203 L HA 0.433 4.764 4.340 -0.015 0.000 0.268 203 L C 0.384 177.177 176.870 -0.129 0.000 1.019 203 L CA -0.778 54.008 54.840 -0.089 0.000 0.806 203 L CB 1.593 43.535 42.059 -0.195 0.000 1.339 203 L HN -0.022 nan 8.230 nan 0.000 0.463 204 S N -2.233 113.348 115.700 -0.199 0.000 2.578 204 S HA 0.218 4.678 4.470 -0.015 0.000 0.272 204 S C 0.003 174.471 174.600 -0.221 0.000 1.145 204 S CA -0.841 57.258 58.200 -0.168 0.000 0.835 204 S CB 1.476 64.618 63.200 -0.097 0.000 1.104 204 S HN 0.679 nan 8.310 nan 0.000 0.458 205 E N 0.983 121.086 120.200 -0.161 0.000 2.097 205 E HA -0.191 4.150 4.350 -0.015 0.000 0.196 205 E C 1.976 178.400 176.600 -0.292 0.000 1.000 205 E CA 1.240 57.514 56.400 -0.209 0.000 0.804 205 E CB -0.153 29.501 29.700 -0.077 0.000 0.740 205 E HN 0.569 nan 8.360 nan 0.000 0.454 206 R N 1.084 121.541 120.500 -0.072 0.000 2.080 206 R HA -0.165 4.165 4.340 -0.015 0.000 0.236 206 R C 2.255 178.538 176.300 -0.029 0.000 1.137 206 R CA 1.701 57.818 56.100 0.028 0.000 0.943 206 R CB 0.004 30.318 30.300 0.023 0.000 0.846 206 R HN 0.024 nan 8.270 nan 0.000 0.431 207 K N -0.408 119.934 120.400 -0.097 0.000 2.063 207 K HA -0.130 4.181 4.320 -0.015 0.000 0.208 207 K C 1.999 178.498 176.600 -0.169 0.000 1.048 207 K CA 1.588 57.807 56.287 -0.114 0.000 0.928 207 K CB -0.074 32.352 32.500 -0.122 0.000 0.713 207 K HN 0.048 nan 8.250 nan 0.000 0.442 208 V N 0.533 120.269 119.914 -0.297 0.000 2.307 208 V HA -0.252 3.859 4.120 -0.015 0.000 0.245 208 V C 1.935 177.961 176.094 -0.114 0.000 1.045 208 V CA 1.621 63.697 62.300 -0.374 0.000 1.024 208 V CB -0.628 30.783 31.823 -0.687 0.000 0.651 208 V HN 0.295 nan 8.190 nan 0.000 0.449 209 Y N 1.273 121.570 120.300 -0.006 0.000 2.145 209 Y HA -0.273 4.270 4.550 -0.011 0.000 0.286 209 Y C 2.807 178.675 175.900 -0.054 0.000 1.145 209 Y CA 1.469 59.564 58.100 -0.008 0.000 1.148 209 Y CB -0.260 38.188 38.460 -0.020 0.000 0.981 209 Y HN 0.446 nan 8.280 nan 0.000 0.507 210 E N -0.509 119.743 120.200 0.088 0.000 2.110 210 E HA -0.201 4.139 4.350 -0.015 0.000 0.193 210 E C 2.233 178.792 176.600 -0.069 0.000 0.988 210 E CA 1.404 57.804 56.400 -0.000 0.000 0.804 210 E CB -0.431 29.262 29.700 -0.013 0.000 0.745 210 E HN 0.219 nan 8.360 nan 0.000 0.458 211 S N 0.355 116.002 115.700 -0.088 0.000 2.357 211 S HA -0.099 4.362 4.470 -0.015 0.000 0.221 211 S C 1.942 176.415 174.600 -0.211 0.000 1.031 211 S CA 0.660 58.759 58.200 -0.169 0.000 0.982 211 S CB -0.222 62.893 63.200 -0.142 0.000 0.853 211 S HN 0.312 nan 8.310 nan 0.000 0.458 212 I N 2.134 122.670 120.570 -0.057 0.000 2.454 212 I HA -0.030 4.131 4.170 -0.015 0.000 0.254 212 I C 2.167 178.272 176.117 -0.021 0.000 1.156 212 I CA 1.351 62.684 61.300 0.056 0.000 1.433 212 I CB -0.484 37.604 38.000 0.147 0.000 1.082 212 I HN 0.261 nan 8.210 nan 0.000 0.432 213 K N 0.548 120.906 120.400 -0.070 0.000 2.160 213 K HA -0.280 4.031 4.320 -0.015 0.000 0.206 213 K C 2.078 178.556 176.600 -0.203 0.000 1.047 213 K CA 1.877 58.105 56.287 -0.097 0.000 0.930 213 K CB -0.235 32.216 32.500 -0.081 0.000 0.720 213 K HN 0.678 nan 8.250 nan 0.000 0.450 214 Q N -0.688 118.872 119.800 -0.400 0.000 2.291 214 Q HA -0.157 4.173 4.340 -0.015 0.000 0.206 214 Q C 0.733 176.357 176.000 -0.626 0.000 0.976 214 Q CA 1.228 56.687 55.803 -0.573 0.000 0.875 214 Q CB -0.081 28.177 28.738 -0.800 0.000 0.927 214 Q HN 0.308 nan 8.270 nan 0.000 0.450 215 F N 0.211 120.081 119.950 -0.133 0.000 2.727 215 F HA 0.420 4.937 4.527 -0.017 0.000 0.302 215 F C 1.441 177.187 175.800 -0.091 0.000 1.097 215 F CA 0.047 57.975 58.000 -0.120 0.000 1.330 215 F CB 0.538 39.452 39.000 -0.144 0.000 1.084 215 F HN 0.210 nan 8.300 nan 0.000 0.578 216 G N 1.749 110.563 108.800 0.022 0.000 2.179 216 G HA2 -0.299 3.652 3.960 -0.015 0.000 0.257 216 G HA3 -0.299 3.652 3.960 -0.015 0.000 0.257 216 G C 0.193 175.103 174.900 0.018 0.000 1.010 216 G CA 0.677 45.778 45.100 0.002 0.000 0.736 216 G HN 0.528 nan 8.290 nan 0.000 0.513 217 I N -4.607 115.990 120.570 0.046 0.000 3.264 217 I HA 0.959 5.120 4.170 -0.015 0.000 0.315 217 I C -0.188 175.965 176.117 0.061 0.000 1.154 217 I CA -2.153 59.172 61.300 0.042 0.000 0.962 217 I CB 1.423 39.446 38.000 0.038 0.000 1.265 217 I HN -0.099 nan 8.210 nan 0.000 0.463 218 R N 1.083 121.621 120.500 0.064 0.000 2.643 218 R HA 0.511 4.842 4.340 -0.015 0.000 0.272 218 R C 0.965 177.355 176.300 0.150 0.000 0.995 218 R CA -0.765 55.397 56.100 0.104 0.000 1.032 218 R CB 0.718 31.058 30.300 0.067 0.000 1.126 218 R HN 0.568 nan 8.270 nan 0.000 0.505 219 I N 1.759 122.473 120.570 0.240 0.000 2.151 219 I HA -0.337 3.824 4.170 -0.015 0.000 0.243 219 I C 2.005 178.254 176.117 0.219 0.000 1.080 219 I CA 1.852 63.323 61.300 0.284 0.000 1.339 219 I CB -0.829 37.484 38.000 0.522 0.000 1.039 219 I HN 0.708 nan 8.210 nan 0.000 0.409 220 K N 0.598 121.120 120.400 0.203 0.000 2.281 220 K HA -0.199 4.112 4.320 -0.015 0.000 0.203 220 K C 1.266 177.945 176.600 0.133 0.000 1.046 220 K CA 1.690 58.072 56.287 0.159 0.000 0.938 220 K CB -0.305 32.267 32.500 0.120 0.000 0.737 220 K HN 0.250 nan 8.250 nan 0.000 0.458 221 D N 1.056 121.524 120.400 0.114 0.000 2.178 221 D HA -0.090 4.540 4.640 -0.015 0.000 0.202 221 D C 1.830 178.204 176.300 0.123 0.000 0.974 221 D CA 0.667 54.729 54.000 0.104 0.000 0.841 221 D CB -0.042 40.798 40.800 0.067 0.000 0.953 221 D HN 0.125 nan 8.370 nan 0.000 0.478 222 L N 0.832 122.120 121.223 0.109 0.000 2.046 222 L HA -0.097 4.234 4.340 -0.015 0.000 0.208 222 L C 2.393 179.371 176.870 0.181 0.000 1.077 222 L CA 1.292 56.201 54.840 0.115 0.000 0.747 222 L CB -0.900 41.206 42.059 0.077 0.000 0.896 222 L HN -0.005 nan 8.230 nan 0.000 0.432 223 R N -1.008 119.596 120.500 0.173 0.000 2.066 223 R HA -0.139 4.192 4.340 -0.015 0.000 0.232 223 R C 2.142 178.528 176.300 0.144 0.000 1.131 223 R CA 1.854 58.066 56.100 0.187 0.000 0.955 223 R CB -0.283 30.131 30.300 0.191 0.000 0.851 223 R HN 0.273 nan 8.270 nan 0.000 0.432 224 T N 0.301 114.954 114.554 0.165 0.000 2.653 224 T HA -0.265 4.076 4.350 -0.015 0.000 0.268 224 T C 1.407 176.252 174.700 0.241 0.000 1.035 224 T CA 1.925 64.133 62.100 0.181 0.000 1.154 224 T CB -0.553 68.421 68.868 0.176 0.000 0.862 224 T HN 0.423 nan 8.240 nan 0.000 0.441 225 Y N 1.586 121.969 120.300 0.138 0.000 2.163 225 Y HA 0.012 4.553 4.550 -0.016 0.000 0.288 225 Y C 2.571 178.521 175.900 0.085 0.000 1.136 225 Y CA 1.370 59.574 58.100 0.173 0.000 1.147 225 Y CB -0.812 37.632 38.460 -0.027 0.000 0.987 225 Y HN 0.176 nan 8.280 nan 0.000 0.509 226 G N -0.715 107.973 108.800 -0.187 0.000 2.408 226 G HA2 -0.203 3.748 3.960 -0.015 0.000 0.217 226 G HA3 -0.203 3.748 3.960 -0.015 0.000 0.217 226 G C 1.663 175.847 174.900 -1.193 0.000 1.150 226 G CA 1.192 45.699 45.100 -0.988 0.000 0.776 226 G HN 0.367 nan 8.290 nan 0.000 0.542 227 V N 1.404 120.966 119.914 -0.587 0.000 2.379 227 V HA -0.143 3.967 4.120 -0.015 0.000 0.245 227 V C 2.514 178.537 176.094 -0.119 0.000 1.044 227 V CA 1.654 63.789 62.300 -0.276 0.000 1.036 227 V CB -0.340 31.517 31.823 0.056 0.000 0.664 227 V HN 0.357 nan 8.190 nan 0.000 0.453 228 N N -0.974 117.714 118.700 -0.020 0.000 2.331 228 N HA -0.144 4.587 4.740 -0.015 0.000 0.180 228 N C 1.763 177.328 175.510 0.091 0.000 1.019 228 N CA 1.199 54.257 53.050 0.014 0.000 0.881 228 N CB -0.189 38.222 38.487 -0.127 0.000 0.972 228 N HN 0.639 nan 8.380 nan 0.000 0.435 229 Y N 2.253 122.529 120.300 -0.040 0.000 2.145 229 Y HA -0.216 4.325 4.550 -0.016 0.000 0.286 229 Y C 2.353 178.329 175.900 0.127 0.000 1.145 229 Y CA 1.720 59.846 58.100 0.044 0.000 1.148 229 Y CB -0.352 37.956 38.460 -0.254 0.000 0.981 229 Y HN -0.037 nan 8.280 nan 0.000 0.507 230 T N 0.850 115.552 114.554 0.247 0.000 2.746 230 T HA -0.219 4.122 4.350 -0.015 0.000 0.267 230 T C 1.486 176.289 174.700 0.172 0.000 1.039 230 T CA 1.439 63.672 62.100 0.222 0.000 1.142 230 T CB -0.788 68.171 68.868 0.152 0.000 0.866 230 T HN 0.435 nan 8.240 nan 0.000 0.444 231 F N 1.986 121.907 119.950 -0.048 0.000 2.043 231 F HA -0.136 4.383 4.527 -0.014 0.000 0.297 231 F C 1.936 177.822 175.800 0.143 0.000 1.121 231 F CA 1.372 59.345 58.000 -0.046 0.000 1.199 231 F CB -0.578 38.336 39.000 -0.142 0.000 0.968 231 F HN 0.051 nan 8.300 nan 0.000 0.478 232 L N -1.414 119.907 121.223 0.164 0.000 2.093 232 L HA -0.237 4.093 4.340 -0.015 0.000 0.208 232 L C 2.351 179.527 176.870 0.510 0.000 1.085 232 L CA 1.422 56.458 54.840 0.327 0.000 0.755 232 L CB -1.013 41.221 42.059 0.292 0.000 0.904 232 L HN 0.224 nan 8.230 nan 0.000 0.435 233 Y N 1.156 121.505 120.300 0.082 0.000 2.224 233 Y HA -0.247 4.294 4.550 -0.016 0.000 0.289 233 Y C 2.258 178.146 175.900 -0.021 0.000 1.146 233 Y CA 1.843 59.748 58.100 -0.325 0.000 1.182 233 Y CB -0.329 37.745 38.460 -0.643 0.000 0.983 233 Y HN 0.242 nan 8.280 nan 0.000 0.524 234 N N -1.093 117.639 118.700 0.053 0.000 2.142 234 N HA -0.202 4.529 4.740 -0.015 0.000 0.186 234 N C 1.618 177.067 175.510 -0.102 0.000 1.023 234 N CA 1.131 54.164 53.050 -0.028 0.000 0.852 234 N CB -0.422 38.060 38.487 -0.008 0.000 0.998 234 N HN 0.298 nan 8.380 nan 0.000 0.424 235 F N 0.324 120.130 119.950 -0.239 0.000 2.134 235 F HA -0.139 4.379 4.527 -0.014 0.000 0.299 235 F C 2.085 177.749 175.800 -0.227 0.000 1.097 235 F CA 1.232 59.086 58.000 -0.243 0.000 1.264 235 F CB -0.370 38.484 39.000 -0.244 0.000 1.001 235 F HN 0.145 nan 8.300 nan 0.000 0.479 236 W N 1.308 122.393 121.300 -0.359 0.000 2.354 236 W HA -0.192 4.459 4.660 -0.015 0.000 0.315 236 W C 2.446 178.632 176.519 -0.556 0.000 1.206 236 W CA 2.888 59.890 57.345 -0.573 0.000 1.290 236 W CB -0.881 28.401 29.460 -0.297 0.000 1.152 236 W HN -0.081 nan 8.180 nan 0.000 0.489 237 T N 1.578 115.860 114.554 -0.454 0.000 2.653 237 T HA -0.295 4.046 4.350 -0.015 0.000 0.268 237 T C 1.453 175.844 174.700 -0.514 0.000 1.035 237 T CA 1.944 63.709 62.100 -0.557 0.000 1.154 237 T CB -0.599 68.062 68.868 -0.346 0.000 0.862 237 T HN 0.178 nan 8.240 nan 0.000 0.441 238 N N 1.083 119.513 118.700 -0.450 0.000 2.084 238 N HA -0.092 4.639 4.740 -0.015 0.000 0.190 238 N C 2.190 177.404 175.510 -0.493 0.000 1.030 238 N CA 1.523 54.327 53.050 -0.409 0.000 0.849 238 N CB -0.889 37.381 38.487 -0.361 0.000 1.012 238 N HN 0.486 nan 8.380 nan 0.000 0.423 239 V N -0.712 118.792 119.914 -0.683 0.000 2.626 239 V HA -0.066 4.045 4.120 -0.015 0.000 0.252 239 V C 2.114 177.877 176.094 -0.552 0.000 1.067 239 V CA 1.585 63.500 62.300 -0.641 0.000 1.081 239 V CB -0.550 30.797 31.823 -0.794 0.000 0.686 239 V HN 0.114 nan 8.190 nan 0.000 0.468 240 K N 1.194 121.197 120.400 -0.662 0.000 2.243 240 K HA 0.001 4.312 4.320 -0.015 0.000 0.201 240 K C 2.089 178.429 176.600 -0.434 0.000 1.051 240 K CA 1.215 57.127 56.287 -0.625 0.000 0.970 240 K CB 0.049 31.969 32.500 -0.967 0.000 0.755 240 K HN 0.737 nan 8.250 nan 0.000 0.465 241 S N -0.898 114.570 115.700 -0.386 0.000 2.554 241 S HA 0.260 4.720 4.470 -0.015 0.000 0.227 241 S C 0.594 175.070 174.600 -0.207 0.000 1.050 241 S CA -0.597 57.441 58.200 -0.271 0.000 0.927 241 S CB 0.059 63.110 63.200 -0.248 0.000 0.859 241 S HN 0.058 nan 8.310 nan 0.000 0.494 242 I N 3.089 123.528 120.570 -0.218 0.000 2.556 242 I HA 0.116 4.276 4.170 -0.015 0.000 0.284 242 I C 1.739 177.771 176.117 -0.143 0.000 1.114 242 I CA -0.136 61.065 61.300 -0.165 0.000 1.418 242 I CB 1.362 39.262 38.000 -0.166 0.000 1.394 242 I HN 0.301 nan 8.210 nan 0.000 0.552 243 S N 7.684 123.318 115.700 -0.109 0.000 2.335 243 S HA 0.035 4.496 4.470 -0.015 0.000 0.216 243 S C -1.333 173.217 174.600 -0.084 0.000 1.032 243 S CA 0.619 58.764 58.200 -0.091 0.000 1.000 243 S CB -0.653 62.504 63.200 -0.071 0.000 0.928 243 S HN 0.621 nan 8.310 nan 0.000 0.434 244 P HA 0.311 nan 4.420 nan 0.000 0.294 244 P C -0.786 176.469 177.300 -0.075 0.000 1.389 244 P CA -0.607 62.453 63.100 -0.066 0.000 0.875 244 P CB 0.608 32.279 31.700 -0.049 0.000 1.018 245 L N 6.268 127.437 121.223 -0.090 0.000 2.667 245 L HA 0.105 4.435 4.340 -0.015 0.000 0.278 245 L C -2.088 174.739 176.870 -0.072 0.000 1.217 245 L CA -0.630 54.148 54.840 -0.104 0.000 0.935 245 L CB -0.530 41.459 42.059 -0.117 0.000 1.193 245 L HN 0.281 nan 8.230 nan 0.000 0.493 246 P HA 0.215 nan 4.420 nan 0.000 0.276 246 P C -0.592 176.700 177.300 -0.012 0.000 1.261 246 P CA -0.582 62.497 63.100 -0.034 0.000 0.800 246 P CB 0.463 32.145 31.700 -0.031 0.000 1.066 247 S N 0.892 116.596 115.700 0.006 0.000 2.569 247 S HA 0.057 4.518 4.470 -0.015 0.000 0.274 247 S C -1.316 173.315 174.600 0.051 0.000 1.353 247 S CA -0.519 57.696 58.200 0.025 0.000 1.023 247 S CB -0.612 62.603 63.200 0.026 0.000 0.876 247 S HN 0.337 nan 8.310 nan 0.000 0.540 248 P HA -0.154 nan 4.420 nan 0.000 0.215 248 P C 0.910 178.284 177.300 0.124 0.000 1.163 248 P CA 1.660 64.827 63.100 0.112 0.000 0.894 248 P CB -0.011 31.745 31.700 0.094 0.000 0.791 249 K N -0.466 119.989 120.400 0.091 0.000 2.243 249 K HA 0.018 4.329 4.320 -0.015 0.000 0.201 249 K C 2.267 178.923 176.600 0.093 0.000 1.051 249 K CA 0.724 57.067 56.287 0.093 0.000 0.970 249 K CB -0.139 32.403 32.500 0.070 0.000 0.755 249 K HN 0.026 nan 8.250 nan 0.000 0.465 250 K N 0.478 120.921 120.400 0.072 0.000 2.152 250 K HA -0.153 4.158 4.320 -0.015 0.000 0.206 250 K C 1.892 178.536 176.600 0.072 0.000 1.048 250 K CA 0.967 57.290 56.287 0.061 0.000 0.933 250 K CB -0.102 32.419 32.500 0.036 0.000 0.721 250 K HN 0.033 nan 8.250 nan 0.000 0.447 251 L N 1.276 122.552 121.223 0.087 0.000 2.027 251 L HA -0.101 4.230 4.340 -0.015 0.000 0.206 251 L C 1.850 178.837 176.870 0.195 0.000 1.074 251 L CA 1.499 56.399 54.840 0.099 0.000 0.745 251 L CB -0.246 41.875 42.059 0.102 0.000 0.898 251 L HN 0.086 nan 8.230 nan 0.000 0.433 252 I N -0.366 120.352 120.570 0.246 0.000 2.202 252 I HA -0.254 3.907 4.170 -0.015 0.000 0.242 252 I C 2.607 178.871 176.117 0.246 0.000 1.091 252 I CA 1.193 62.662 61.300 0.281 0.000 1.368 252 I CB -0.670 37.473 38.000 0.238 0.000 1.058 252 I HN 0.330 nan 8.210 nan 0.000 0.410 253 A N 0.756 123.682 122.820 0.175 0.000 1.883 253 A HA -0.246 4.065 4.320 -0.015 0.000 0.217 253 A C 2.272 179.947 177.584 0.151 0.000 1.186 253 A CA 1.853 53.981 52.037 0.152 0.000 0.624 253 A CB -0.984 18.078 19.000 0.105 0.000 0.822 253 A HN 0.401 nan 8.150 nan 0.000 0.444 254 L N -0.108 121.186 121.223 0.119 0.000 2.043 254 L HA -0.152 4.179 4.340 -0.015 0.000 0.212 254 L C 2.372 179.313 176.870 0.117 0.000 1.075 254 L CA 2.956 57.852 54.840 0.093 0.000 0.752 254 L CB -1.172 40.915 42.059 0.046 0.000 0.891 254 L HN 0.376 nan 8.230 nan 0.000 0.432 255 T N -0.209 114.431 114.554 0.144 0.000 2.821 255 T HA -0.077 4.263 4.350 -0.015 0.000 0.267 255 T C 2.005 176.866 174.700 0.270 0.000 1.046 255 T CA 1.737 63.911 62.100 0.124 0.000 1.139 255 T CB -0.280 68.621 68.868 0.054 0.000 0.871 255 T HN 0.330 nan 8.240 nan 0.000 0.454 256 I N 1.053 121.875 120.570 0.420 0.000 2.226 256 I HA -0.183 3.977 4.170 -0.015 0.000 0.245 256 I C 2.607 178.960 176.117 0.394 0.000 1.100 256 I CA 1.312 62.936 61.300 0.540 0.000 1.374 256 I CB -0.283 37.977 38.000 0.433 0.000 1.057 256 I HN 0.205 nan 8.210 nan 0.000 0.413 257 K N 0.992 121.546 120.400 0.256 0.000 2.057 257 K HA -0.243 4.068 4.320 -0.015 0.000 0.207 257 K C 2.095 178.800 176.600 0.175 0.000 1.049 257 K CA 1.590 57.994 56.287 0.195 0.000 0.931 257 K CB -0.047 32.533 32.500 0.135 0.000 0.714 257 K HN 0.336 nan 8.250 nan 0.000 0.440 258 Q N -0.209 119.681 119.800 0.150 0.000 2.079 258 Q HA -0.098 4.233 4.340 -0.015 0.000 0.200 258 Q C 2.016 178.097 176.000 0.135 0.000 0.974 258 Q CA 2.136 58.010 55.803 0.119 0.000 0.840 258 Q CB 0.021 28.811 28.738 0.086 0.000 0.898 258 Q HN 0.383 nan 8.270 nan 0.000 0.430 259 T N 0.819 115.462 114.554 0.148 0.000 2.701 259 T HA -0.137 4.203 4.350 -0.015 0.000 0.263 259 T C 1.982 176.784 174.700 0.171 0.000 1.040 259 T CA 1.176 63.324 62.100 0.081 0.000 1.147 259 T CB -0.440 68.335 68.868 -0.155 0.000 0.865 259 T HN 0.389 nan 8.240 nan 0.000 0.426 260 A N 1.546 124.568 122.820 0.337 0.000 1.917 260 A HA -0.230 4.080 4.320 -0.015 0.000 0.219 260 A C 2.225 179.948 177.584 0.231 0.000 1.182 260 A CA 2.232 54.513 52.037 0.406 0.000 0.633 260 A CB -0.789 18.444 19.000 0.389 0.000 0.819 260 A HN 0.666 nan 8.150 nan 0.000 0.448 261 E N -0.027 120.277 120.200 0.173 0.000 2.058 261 E HA -0.178 4.162 4.350 -0.015 0.000 0.194 261 E C 1.957 178.614 176.600 0.095 0.000 0.997 261 E CA 2.254 58.721 56.400 0.112 0.000 0.801 261 E CB -0.253 29.501 29.700 0.091 0.000 0.746 261 E HN 0.574 nan 8.360 nan 0.000 0.450 262 V N -1.619 118.369 119.914 0.123 0.000 2.488 262 V HA -0.077 4.034 4.120 -0.015 0.000 0.246 262 V C 2.226 178.426 176.094 0.176 0.000 1.046 262 V CA 1.158 63.540 62.300 0.137 0.000 1.053 262 V CB -0.156 31.772 31.823 0.175 0.000 0.679 262 V HN 0.144 nan 8.190 nan 0.000 0.458 263 V N 1.422 121.440 119.914 0.173 0.000 2.591 263 V HA 0.342 4.452 4.120 -0.015 0.000 0.249 263 V C 1.933 178.073 176.094 0.078 0.000 1.053 263 V CA 1.640 64.030 62.300 0.151 0.000 1.068 263 V CB -0.716 31.149 31.823 0.069 0.000 0.689 263 V HN 1.052 nan 8.190 nan 0.000 0.462 264 G N -0.333 108.495 108.800 0.047 0.000 2.215 264 G HA2 -0.197 3.754 3.960 -0.015 0.000 0.198 264 G HA3 -0.197 3.754 3.960 -0.015 0.000 0.198 264 G C -0.185 174.749 174.900 0.057 0.000 1.047 264 G CA -0.222 44.897 45.100 0.031 0.000 0.747 264 G HN 0.606 nan 8.290 nan 0.000 0.495 265 H N 0.659 119.838 119.070 0.181 0.000 2.472 265 H HA 0.552 5.099 4.556 -0.015 0.000 0.335 265 H C 1.227 176.616 175.328 0.100 0.000 1.136 265 H CA 0.024 56.159 56.048 0.145 0.000 1.264 265 H CB 1.118 30.990 29.762 0.183 0.000 1.486 265 H HN 0.368 nan 8.280 nan 0.000 0.517 266 T N 0.480 115.153 114.554 0.198 0.000 2.900 266 T HA 0.014 4.355 4.350 -0.015 0.000 0.307 266 T C -1.762 172.999 174.700 0.101 0.000 1.065 266 T CA -1.551 60.616 62.100 0.112 0.000 1.105 266 T CB 0.923 69.833 68.868 0.070 0.000 0.979 266 T HN 0.384 nan 8.240 nan 0.000 0.544 267 P HA -0.076 nan 4.420 nan 0.000 0.225 267 P C 1.656 178.985 177.300 0.047 0.000 1.148 267 P CA 0.978 64.123 63.100 0.075 0.000 0.779 267 P CB -0.069 31.668 31.700 0.062 0.000 0.780 268 S N -0.667 115.051 115.700 0.030 0.000 2.327 268 S HA -0.067 4.394 4.470 -0.015 0.000 0.213 268 S C 1.978 176.561 174.600 -0.028 0.000 1.032 268 S CA 0.425 58.629 58.200 0.006 0.000 0.960 268 S CB -1.601 61.604 63.200 0.009 0.000 0.900 268 S HN 0.058 nan 8.310 nan 0.000 0.469 269 I N 2.802 123.346 120.570 -0.043 0.000 2.423 269 I HA -0.210 3.951 4.170 -0.015 0.000 0.254 269 I C 2.504 178.481 176.117 -0.234 0.000 1.151 269 I CA 1.614 62.839 61.300 -0.126 0.000 1.421 269 I CB -0.338 37.585 38.000 -0.128 0.000 1.079 269 I HN 0.595 nan 8.210 nan 0.000 0.431 270 S N 0.382 115.996 115.700 -0.143 0.000 2.402 270 S HA -0.228 4.232 4.470 -0.015 0.000 0.229 270 S C 1.922 176.366 174.600 -0.259 0.000 1.021 270 S CA 1.000 59.083 58.200 -0.196 0.000 0.974 270 S CB -0.412 62.870 63.200 0.136 0.000 0.800 270 S HN 0.420 nan 8.310 nan 0.000 0.484 271 K N 1.736 122.068 120.400 -0.114 0.000 2.090 271 K HA -0.221 4.090 4.320 -0.015 0.000 0.218 271 K C 2.279 178.784 176.600 -0.158 0.000 1.055 271 K CA 2.270 58.508 56.287 -0.083 0.000 0.941 271 K CB -0.244 32.228 32.500 -0.048 0.000 0.722 271 K HN 0.746 nan 8.250 nan 0.000 0.458 272 R N -1.163 119.198 120.500 -0.232 0.000 2.472 272 R HA 0.345 4.676 4.340 -0.015 0.000 0.279 272 R C 1.512 177.584 176.300 -0.379 0.000 0.953 272 R CA 0.513 56.466 56.100 -0.245 0.000 1.088 272 R CB 0.547 30.753 30.300 -0.158 0.000 1.197 272 R HN 0.033 nan 8.270 nan 0.000 0.536 273 A N 0.586 123.019 122.820 -0.646 0.000 2.066 273 A HA 0.097 4.407 4.320 -0.015 0.000 0.218 273 A C -0.099 177.046 177.584 -0.730 0.000 1.157 273 A CA 0.643 52.183 52.037 -0.828 0.000 0.670 273 A CB -0.197 18.066 19.000 -1.228 0.000 0.804 273 A HN 0.329 nan 8.150 nan 0.000 0.453 274 Y N -2.789 117.333 120.300 -0.297 0.000 2.686 274 Y HA 0.562 5.103 4.550 -0.015 0.000 0.330 274 Y C 0.725 176.257 175.900 -0.613 0.000 1.082 274 Y CA -1.602 56.199 58.100 -0.498 0.000 1.158 274 Y CB 0.447 38.409 38.460 -0.829 0.000 1.333 274 Y HN -0.086 nan 8.280 nan 0.000 0.519 275 M N 1.495 120.766 119.600 -0.549 0.000 3.201 275 M HA 0.111 4.582 4.480 -0.015 0.000 0.194 275 M C 1.134 177.220 176.300 -0.357 0.000 1.313 275 M CA 0.126 55.185 55.300 -0.402 0.000 1.332 275 M CB -0.369 32.047 32.600 -0.307 0.000 1.542 275 M HN 0.823 nan 8.290 nan 0.000 0.428 276 A N 0.060 122.640 122.820 -0.400 0.000 2.015 276 A HA -0.125 4.186 4.320 -0.015 0.000 0.219 276 A C 2.295 179.851 177.584 -0.046 0.000 1.163 276 A CA 2.028 54.017 52.037 -0.080 0.000 0.646 276 A CB -0.774 18.210 19.000 -0.027 0.000 0.806 276 A HN 0.625 nan 8.150 nan 0.000 0.448 277 T N -3.367 111.134 114.554 -0.088 0.000 2.867 277 T HA -0.128 4.212 4.350 -0.015 0.000 0.268 277 T C 1.795 176.463 174.700 -0.053 0.000 1.057 277 T CA 2.030 64.092 62.100 -0.063 0.000 1.136 277 T CB -0.888 67.939 68.868 -0.069 0.000 0.874 277 T HN 0.284 nan 8.240 nan 0.000 0.466 278 T N 2.528 117.046 114.554 -0.060 0.000 2.708 278 T HA 0.053 4.394 4.350 -0.015 0.000 0.266 278 T C 1.877 176.504 174.700 -0.121 0.000 1.037 278 T CA 1.145 63.227 62.100 -0.030 0.000 1.146 278 T CB -0.326 68.518 68.868 -0.040 0.000 0.865 278 T HN 0.268 nan 8.240 nan 0.000 0.435 279 I N 1.290 121.783 120.570 -0.129 0.000 2.335 279 I HA -0.096 4.065 4.170 -0.015 0.000 0.251 279 I C 2.271 178.251 176.117 -0.228 0.000 1.129 279 I CA 0.960 62.116 61.300 -0.241 0.000 1.402 279 I CB -1.194 36.612 38.000 -0.323 0.000 1.069 279 I HN 0.258 nan 8.210 nan 0.000 0.424 280 L N 0.612 121.760 121.223 -0.125 0.000 2.056 280 L HA -0.187 4.144 4.340 -0.015 0.000 0.207 280 L C 2.464 179.262 176.870 -0.121 0.000 1.078 280 L CA 1.756 56.543 54.840 -0.087 0.000 0.749 280 L CB -0.875 41.160 42.059 -0.040 0.000 0.901 280 L HN 0.308 nan 8.230 nan 0.000 0.433 281 E N -0.714 119.412 120.200 -0.123 0.000 2.106 281 E HA -0.199 4.142 4.350 -0.015 0.000 0.192 281 E C 2.271 178.689 176.600 -0.302 0.000 0.984 281 E CA 1.118 57.453 56.400 -0.109 0.000 0.806 281 E CB -0.081 29.667 29.700 0.080 0.000 0.750 281 E HN 0.434 nan 8.360 nan 0.000 0.458 282 M N 0.582 119.820 119.600 -0.602 0.000 2.200 282 M HA -0.090 4.380 4.480 -0.015 0.000 0.265 282 M C 2.340 178.074 176.300 -0.944 0.000 1.066 282 M CA 0.945 55.630 55.300 -1.025 0.000 1.127 282 M CB -0.119 31.546 32.600 -1.558 0.000 1.379 282 M HN 0.136 nan 8.290 nan 0.000 0.420 283 V N -2.214 117.357 119.914 -0.571 0.000 3.444 283 V HA -0.075 4.036 4.120 -0.015 0.000 0.271 283 V C 1.760 177.824 176.094 -0.051 0.000 1.188 283 V CA 1.185 63.415 62.300 -0.117 0.000 1.168 283 V CB -1.137 30.738 31.823 0.088 0.000 0.810 283 V HN 0.395 nan 8.190 nan 0.000 0.500 284 K N 1.443 121.771 120.400 -0.119 0.000 2.362 284 K HA -0.067 4.244 4.320 -0.015 0.000 0.200 284 K C 0.526 177.115 176.600 -0.018 0.000 1.046 284 K CA 1.049 57.303 56.287 -0.053 0.000 0.952 284 K CB 0.055 32.518 32.500 -0.062 0.000 0.753 284 K HN 0.894 nan 8.250 nan 0.000 0.466 285 D N -0.932 119.461 120.400 -0.012 0.000 2.342 285 D HA 0.050 4.681 4.640 -0.015 0.000 0.243 285 D C 0.361 176.712 176.300 0.086 0.000 1.019 285 D CA -0.493 53.527 54.000 0.034 0.000 0.864 285 D CB 1.916 42.736 40.800 0.033 0.000 1.315 285 D HN -0.336 nan 8.370 nan 0.000 0.468 286 K N 1.682 122.126 120.400 0.072 0.000 2.209 286 K HA -0.082 4.228 4.320 -0.015 0.000 0.204 286 K C 1.028 177.684 176.600 0.094 0.000 1.048 286 K CA 1.316 57.649 56.287 0.076 0.000 0.940 286 K CB -0.343 32.185 32.500 0.048 0.000 0.729 286 K HN 0.440 nan 8.250 nan 0.000 0.451 287 N N -0.686 118.075 118.700 0.102 0.000 2.396 287 N HA -0.037 4.694 4.740 -0.015 0.000 0.180 287 N C 1.229 176.816 175.510 0.128 0.000 1.028 287 N CA 0.707 53.813 53.050 0.093 0.000 0.893 287 N CB -0.240 38.296 38.487 0.081 0.000 0.967 287 N HN 0.176 nan 8.380 nan 0.000 0.440 288 F N 1.043 121.010 119.950 0.029 0.000 2.043 288 F HA -0.257 4.262 4.527 -0.014 0.000 0.297 288 F C 1.860 177.694 175.800 0.056 0.000 1.118 288 F CA 1.215 59.245 58.000 0.050 0.000 1.202 288 F CB -0.217 38.813 39.000 0.050 0.000 0.965 288 F HN -0.008 nan 8.300 nan 0.000 0.482 289 L N 0.766 121.936 121.223 -0.089 0.000 2.131 289 L HA -0.225 4.106 4.340 -0.015 0.000 0.210 289 L C 1.853 178.589 176.870 -0.224 0.000 1.092 289 L CA 1.849 56.548 54.840 -0.234 0.000 0.759 289 L CB -1.117 40.912 42.059 -0.051 0.000 0.903 289 L HN 0.174 nan 8.230 nan 0.000 0.435 290 D N -1.366 118.963 120.400 -0.119 0.000 2.084 290 D HA -0.165 4.465 4.640 -0.015 0.000 0.194 290 D C 2.303 178.534 176.300 -0.115 0.000 0.990 290 D CA 1.382 55.323 54.000 -0.099 0.000 0.826 290 D CB -0.001 40.774 40.800 -0.042 0.000 0.971 290 D HN 0.097 nan 8.370 nan 0.000 0.453 291 V N -0.016 119.839 119.914 -0.099 0.000 2.255 291 V HA -0.244 3.867 4.120 -0.015 0.000 0.247 291 V C 2.597 178.622 176.094 -0.116 0.000 1.051 291 V CA 1.313 63.572 62.300 -0.067 0.000 1.018 291 V CB -0.558 31.267 31.823 0.002 0.000 0.641 291 V HN 0.108 nan 8.190 nan 0.000 0.445 292 V N -0.039 119.707 119.914 -0.280 0.000 2.332 292 V HA -0.282 3.828 4.120 -0.015 0.000 0.248 292 V C 2.698 178.626 176.094 -0.276 0.000 1.055 292 V CA 2.422 64.527 62.300 -0.325 0.000 1.038 292 V CB -0.837 30.592 31.823 -0.657 0.000 0.651 292 V HN 0.667 nan 8.190 nan 0.000 0.450 293 S N -0.660 114.857 115.700 -0.304 0.000 2.419 293 S HA -0.204 4.256 4.470 -0.015 0.000 0.235 293 S C 1.777 176.265 174.600 -0.187 0.000 1.019 293 S CA 1.465 59.486 58.200 -0.298 0.000 0.982 293 S CB -0.235 62.813 63.200 -0.252 0.000 0.789 293 S HN 0.649 nan 8.310 nan 0.000 0.490 294 K N 1.479 121.818 120.400 -0.101 0.000 2.387 294 K HA 0.091 4.402 4.320 -0.015 0.000 0.198 294 K C 0.333 176.960 176.600 0.045 0.000 1.022 294 K CA 0.264 56.531 56.287 -0.032 0.000 1.128 294 K CB 0.558 33.043 32.500 -0.024 0.000 0.853 294 K HN 0.575 nan 8.250 nan 0.000 0.523 295 T N -2.048 112.570 114.554 0.107 0.000 2.929 295 T HA 0.178 4.519 4.350 -0.015 0.000 0.284 295 T C 0.366 175.314 174.700 0.413 0.000 1.014 295 T CA -0.663 61.574 62.100 0.227 0.000 1.051 295 T CB 2.026 71.054 68.868 0.267 0.000 1.028 295 T HN -0.152 nan 8.240 nan 0.000 0.485 296 T N 0.562 115.305 114.554 0.315 0.000 2.788 296 T HA 0.240 4.581 4.350 -0.015 0.000 0.287 296 T C 0.718 175.460 174.700 0.069 0.000 1.007 296 T CA -0.632 61.666 62.100 0.330 0.000 1.005 296 T CB 0.017 68.990 68.868 0.175 0.000 1.012 296 T HN 0.570 nan 8.240 nan 0.000 0.530 297 F N 1.465 121.026 119.950 -0.649 0.000 2.186 297 F HA 0.024 4.541 4.527 -0.016 0.000 0.299 297 F C 1.973 177.568 175.800 -0.340 0.000 1.090 297 F CA 1.607 58.920 58.000 -1.145 0.000 1.307 297 F CB -0.403 37.806 39.000 -1.317 0.000 1.019 297 F HN 0.605 nan 8.300 nan 0.000 0.489 298 D N 0.538 120.792 120.400 -0.243 0.000 2.123 298 D HA -0.224 4.407 4.640 -0.015 0.000 0.196 298 D C 2.227 178.441 176.300 -0.143 0.000 0.992 298 D CA 1.816 55.715 54.000 -0.169 0.000 0.833 298 D CB -0.442 40.360 40.800 0.004 0.000 0.954 298 D HN 0.672 nan 8.370 nan 0.000 0.455 299 E N -0.289 119.878 120.200 -0.055 0.000 2.152 299 E HA -0.161 4.180 4.350 -0.015 0.000 0.192 299 E C 2.090 178.698 176.600 0.014 0.000 0.983 299 E CA 0.370 56.772 56.400 0.004 0.000 0.818 299 E CB -0.585 29.152 29.700 0.062 0.000 0.758 299 E HN 0.241 nan 8.360 nan 0.000 0.467 300 F N 2.215 122.059 119.950 -0.178 0.000 2.075 300 F HA -0.145 4.374 4.527 -0.015 0.000 0.297 300 F C 2.068 177.721 175.800 -0.245 0.000 1.113 300 F CA 1.111 59.020 58.000 -0.153 0.000 1.218 300 F CB -0.560 38.362 39.000 -0.130 0.000 0.984 300 F HN 0.072 nan 8.300 nan 0.000 0.472 301 L N 0.117 120.901 121.223 -0.732 0.000 2.043 301 L HA -0.234 4.097 4.340 -0.015 0.000 0.212 301 L C 2.780 179.375 176.870 -0.459 0.000 1.075 301 L CA 2.302 56.701 54.840 -0.736 0.000 0.752 301 L CB -1.387 40.242 42.059 -0.716 0.000 0.891 301 L HN 0.379 nan 8.230 nan 0.000 0.432 302 S N -1.049 114.493 115.700 -0.265 0.000 2.382 302 S HA -0.153 4.308 4.470 -0.015 0.000 0.228 302 S C 2.057 176.580 174.600 -0.128 0.000 1.027 302 S CA 1.464 59.578 58.200 -0.144 0.000 0.991 302 S CB -0.399 62.797 63.200 -0.007 0.000 0.823 302 S HN 0.466 nan 8.310 nan 0.000 0.469 303 I N 0.943 121.448 120.570 -0.107 0.000 2.202 303 I HA -0.127 4.034 4.170 -0.015 0.000 0.242 303 I C 2.332 178.411 176.117 -0.065 0.000 1.091 303 I CA 1.001 62.288 61.300 -0.022 0.000 1.368 303 I CB -0.392 37.667 38.000 0.099 0.000 1.058 303 I HN 0.194 nan 8.210 nan 0.000 0.410 304 V N 0.253 120.022 119.914 -0.242 0.000 2.261 304 V HA -0.253 3.857 4.120 -0.015 0.000 0.246 304 V C 2.454 178.476 176.094 -0.120 0.000 1.047 304 V CA 1.635 63.796 62.300 -0.232 0.000 1.015 304 V CB -0.530 31.001 31.823 -0.487 0.000 0.642 304 V HN 0.226 nan 8.190 nan 0.000 0.446 305 V N 0.340 120.142 119.914 -0.187 0.000 2.282 305 V HA -0.339 3.772 4.120 -0.015 0.000 0.249 305 V C 2.298 178.346 176.094 -0.077 0.000 1.057 305 V CA 2.496 64.701 62.300 -0.159 0.000 1.032 305 V CB -0.769 30.772 31.823 -0.470 0.000 0.645 305 V HN 0.562 nan 8.190 nan 0.000 0.447 306 D N -1.487 118.879 120.400 -0.056 0.000 2.117 306 D HA -0.177 4.454 4.640 -0.015 0.000 0.197 306 D C 2.090 178.402 176.300 0.020 0.000 0.987 306 D CA 1.400 55.397 54.000 -0.006 0.000 0.829 306 D CB -0.372 40.436 40.800 0.014 0.000 0.961 306 D HN 0.594 nan 8.370 nan 0.000 0.460 307 H N 0.282 119.316 119.070 -0.060 0.000 2.319 307 H HA -0.105 4.442 4.556 -0.014 0.000 0.299 307 H C 1.937 177.226 175.328 -0.065 0.000 1.092 307 H CA 1.410 57.419 56.048 -0.065 0.000 1.302 307 H CB -0.002 29.706 29.762 -0.089 0.000 1.373 307 H HN -0.015 nan 8.280 nan 0.000 0.497 308 V N 1.451 121.286 119.914 -0.130 0.000 2.343 308 V HA -0.245 3.866 4.120 -0.015 0.000 0.247 308 V C 2.530 178.543 176.094 -0.135 0.000 1.051 308 V CA 2.054 64.258 62.300 -0.161 0.000 1.036 308 V CB -0.415 31.382 31.823 -0.042 0.000 0.654 308 V HN 0.385 nan 8.190 nan 0.000 0.451 309 K N 0.122 120.474 120.400 -0.080 0.000 2.057 309 K HA -0.112 4.199 4.320 -0.015 0.000 0.207 309 K C 2.154 178.709 176.600 -0.075 0.000 1.049 309 K CA 1.784 58.037 56.287 -0.056 0.000 0.931 309 K CB -0.262 32.221 32.500 -0.027 0.000 0.714 309 K HN 0.362 nan 8.250 nan 0.000 0.440 310 S N 0.160 115.803 115.700 -0.095 0.000 2.548 310 S HA 0.017 4.478 4.470 -0.015 0.000 0.215 310 S C 1.662 176.179 174.600 -0.138 0.000 0.976 310 S CA 0.065 58.212 58.200 -0.088 0.000 0.908 310 S CB 0.287 63.458 63.200 -0.049 0.000 0.781 310 S HN 0.240 nan 8.310 nan 0.000 0.519 311 S N 1.169 116.727 115.700 -0.237 0.000 2.361 311 S HA -0.001 4.460 4.470 -0.015 0.000 0.214 311 S C 0.880 175.390 174.600 -0.151 0.000 1.034 311 S CA 1.231 59.268 58.200 -0.272 0.000 1.025 311 S CB -0.048 62.922 63.200 -0.383 0.000 0.996 311 S HN 0.513 nan 8.310 nan 0.000 0.422 312 T N 0.000 114.477 114.554 -0.129 0.000 3.816 312 T HA 0.000 4.341 4.350 -0.015 0.000 0.228 312 T CA 0.000 62.048 62.100 -0.087 0.000 1.349 312 T CB 0.000 68.823 68.868 -0.076 0.000 0.612 312 T HN 0.000 nan 8.240 nan 0.000 0.658