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 3men_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMLTYFHPDQ SLHHPRTYFS RGRMRMPQEV PERAARLVAA AFAMGFPVRE DATA SEQUENCE PDDFGIAPIA AVHDTHYLRF LETVHREWKA MPEDWGDEAM SNIFVREPNA DATA SEQUENCE LRGVLAQAAR HLADGSCPVG EHTWRAAYWS AQSALAAAAA VRDGAPAAYA DATA SEQUENCE LCRPPGHHAR VDAAGGFCYL NNAAIAAQAL RARHARVAVL DTDMHHGQGI DATA SEQUENCE QEIFYARRDV LYVSIHGDPT NFYPAVAGFD DERGAGEGLG YNVNLPMPHG DATA SEQUENCE SSEAAFFERV DDALRELRRF APDALVLSLG FDVYRDDPQS QVAVTTDGFG DATA SEQUENCE RLGHLIGALR LPTVIVQEGG YHIESLEANA RSFFGGF 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.628 174.600 0.047 0.000 1.055 0 S CA 0.000 58.232 58.200 0.054 0.000 1.107 0 S CB 0.000 63.220 63.200 0.033 0.000 0.593 1 M N 2.422 122.055 119.600 0.055 0.000 2.314 1 M HA 0.688 5.170 4.480 0.003 0.000 0.342 1 M C -0.673 175.623 176.300 -0.006 0.000 1.171 1 M CA -0.628 54.709 55.300 0.063 0.000 1.098 1 M CB 0.311 32.989 32.600 0.130 0.000 1.559 1 M HN 0.459 nan 8.290 nan 0.000 0.459 2 L N 2.754 123.963 121.223 -0.024 0.000 2.667 2 L HA 0.086 4.428 4.340 0.003 0.000 0.278 2 L C 0.183 176.930 176.870 -0.206 0.000 1.217 2 L CA 0.804 55.535 54.840 -0.182 0.000 0.935 2 L CB -0.498 41.443 42.059 -0.198 0.000 1.193 2 L HN 0.729 nan 8.230 nan 0.000 0.493 3 T N 2.744 117.105 114.554 -0.320 0.000 2.797 3 T HA 0.550 4.902 4.350 0.003 0.000 0.279 3 T C -0.771 173.697 174.700 -0.387 0.000 0.991 3 T CA -0.371 61.572 62.100 -0.262 0.000 0.979 3 T CB 0.563 69.295 68.868 -0.226 0.000 0.943 3 T HN 0.167 nan 8.240 nan 0.000 0.444 4 Y N 2.355 122.606 120.300 -0.082 0.000 2.364 4 Y HA 0.704 5.257 4.550 0.005 0.000 0.340 4 Y C -0.486 175.451 175.900 0.063 0.000 0.975 4 Y CA -1.290 56.812 58.100 0.003 0.000 1.089 4 Y CB 1.530 40.010 38.460 0.033 0.000 1.192 4 Y HN 0.674 nan 8.280 nan 0.000 0.454 5 F N 3.357 123.345 119.950 0.064 0.000 2.622 5 F HA 0.332 4.861 4.527 0.004 0.000 0.318 5 F C -1.668 174.163 175.800 0.052 0.000 1.135 5 F CA -0.600 57.412 58.000 0.020 0.000 1.015 5 F CB 1.159 40.107 39.000 -0.087 0.000 1.275 5 F HN 0.539 nan 8.300 nan 0.000 0.457 6 H N 7.554 126.238 119.070 -0.644 0.000 2.459 6 H HA 0.401 4.959 4.556 0.004 0.000 0.332 6 H C -2.097 172.743 175.328 -0.814 0.000 1.094 6 H CA -2.097 53.622 56.048 -0.547 0.000 1.224 6 H CB 2.608 32.154 29.762 -0.360 0.000 1.449 6 H HN 0.393 nan 8.280 nan 0.000 0.484 7 P HA -0.125 nan 4.420 nan 0.000 0.218 7 P C 0.752 177.952 177.300 -0.166 0.000 1.149 7 P CA 0.894 63.831 63.100 -0.272 0.000 0.817 7 P CB 0.503 32.082 31.700 -0.201 0.000 0.785 8 D N -0.099 120.269 120.400 -0.054 0.000 2.271 8 D HA -0.180 4.462 4.640 0.003 0.000 0.207 8 D C 2.040 178.308 176.300 -0.053 0.000 0.983 8 D CA 0.955 54.915 54.000 -0.066 0.000 0.878 8 D CB -0.564 40.144 40.800 -0.153 0.000 0.920 8 D HN 0.358 nan 8.370 nan 0.000 0.479 9 Q N -0.407 119.312 119.800 -0.135 0.000 2.291 9 Q HA -0.016 4.326 4.340 0.003 0.000 0.205 9 Q C 1.775 177.817 176.000 0.069 0.000 0.970 9 Q CA 0.791 56.546 55.803 -0.080 0.000 0.876 9 Q CB 0.097 28.677 28.738 -0.263 0.000 0.935 9 Q HN 0.130 nan 8.270 nan 0.000 0.455 10 S N 0.562 116.313 115.700 0.084 0.000 2.522 10 S HA 0.053 4.525 4.470 0.003 0.000 0.227 10 S C 1.719 176.409 174.600 0.149 0.000 0.986 10 S CA 0.286 58.577 58.200 0.152 0.000 0.929 10 S CB 0.072 63.359 63.200 0.146 0.000 0.769 10 S HN 0.306 nan 8.310 nan 0.000 0.529 11 L N 0.565 121.856 121.223 0.112 0.000 2.201 11 L HA -0.039 4.303 4.340 0.003 0.000 0.212 11 L C 1.178 178.255 176.870 0.345 0.000 1.105 11 L CA 0.702 55.623 54.840 0.134 0.000 0.775 11 L CB -0.600 41.361 42.059 -0.163 0.000 0.913 11 L HN 0.361 nan 8.230 nan 0.000 0.440 12 H N 1.772 120.953 119.070 0.184 0.000 2.848 12 H HA 0.073 4.631 4.556 0.004 0.000 0.317 12 H C -0.207 175.274 175.328 0.255 0.000 1.046 12 H CA -0.222 55.910 56.048 0.140 0.000 1.470 12 H CB 0.092 29.887 29.762 0.055 0.000 1.483 12 H HN 0.184 nan 8.280 nan 0.000 0.548 13 H N 3.658 122.536 119.070 -0.320 0.000 2.980 13 H HA 0.244 4.802 4.556 0.003 0.000 0.254 13 H C -3.170 172.055 175.328 -0.172 0.000 1.406 13 H CA -1.767 54.120 56.048 -0.268 0.000 1.479 13 H CB -0.759 28.958 29.762 -0.076 0.000 2.097 13 H HN 0.506 nan 8.280 nan 0.000 0.658 14 P HA 0.314 nan 4.420 nan 0.000 0.277 14 P C 1.155 178.512 177.300 0.096 0.000 1.240 14 P CA -0.169 62.854 63.100 -0.128 0.000 0.798 14 P CB 1.161 32.760 31.700 -0.169 0.000 0.979 15 R N 0.371 120.913 120.500 0.070 0.000 2.223 15 R HA 0.139 4.481 4.340 0.003 0.000 0.198 15 R C 0.976 177.402 176.300 0.209 0.000 0.984 15 R CA 0.907 57.103 56.100 0.160 0.000 1.018 15 R CB -1.185 29.176 30.300 0.102 0.000 0.945 15 R HN 0.585 nan 8.270 nan 0.000 0.479 16 T N 1.148 115.716 114.554 0.024 0.000 2.733 16 T HA 0.606 4.958 4.350 0.003 0.000 0.294 16 T C -1.444 173.141 174.700 -0.191 0.000 0.956 16 T CA 0.033 62.130 62.100 -0.004 0.000 0.987 16 T CB 0.058 68.897 68.868 -0.047 0.000 0.920 16 T HN 0.401 nan 8.240 nan 0.000 0.470 17 Y N 1.757 122.128 120.300 0.118 0.000 2.470 17 Y HA 0.554 5.106 4.550 0.003 0.000 0.341 17 Y C -0.787 175.222 175.900 0.182 0.000 1.021 17 Y CA -1.458 56.728 58.100 0.144 0.000 1.025 17 Y CB 1.750 40.282 38.460 0.120 0.000 1.266 17 Y HN 0.652 nan 8.280 nan 0.000 0.448 18 F N 2.813 122.854 119.950 0.151 0.000 2.460 18 F HA 0.762 5.291 4.527 0.003 0.000 0.341 18 F C -0.696 175.134 175.800 0.049 0.000 1.130 18 F CA -0.269 57.782 58.000 0.086 0.000 0.962 18 F CB 1.328 40.364 39.000 0.061 0.000 1.171 18 F HN 0.357 nan 8.300 nan 0.000 0.436 19 S N 4.539 119.877 115.700 -0.603 0.000 2.550 19 S HA 0.510 4.982 4.470 0.003 0.000 0.270 19 S C -0.955 173.354 174.600 -0.485 0.000 1.145 19 S CA -0.910 57.013 58.200 -0.461 0.000 0.852 19 S CB 1.237 64.308 63.200 -0.215 0.000 1.119 19 S HN 0.739 nan 8.310 nan 0.000 0.465 20 R N 1.977 122.276 120.500 -0.335 0.000 2.470 20 R HA -0.222 4.120 4.340 0.003 0.000 0.230 20 R C 1.317 177.474 176.300 -0.238 0.000 0.785 20 R CA 1.075 57.046 56.100 -0.214 0.000 0.566 20 R CB -1.766 28.467 30.300 -0.112 0.000 1.388 20 R HN 1.359 nan 8.270 nan 0.000 0.534 21 G N -2.206 106.413 108.800 -0.303 0.000 2.304 21 G HA2 -0.397 3.565 3.960 0.003 0.000 0.252 21 G HA3 -0.397 3.565 3.960 0.003 0.000 0.252 21 G C 0.265 175.096 174.900 -0.114 0.000 1.014 21 G CA 0.642 45.658 45.100 -0.141 0.000 0.619 21 G HN 0.961 nan 8.290 nan 0.000 0.525 22 R N -0.067 120.285 120.500 -0.246 0.000 2.808 22 R HA 0.865 5.207 4.340 0.003 0.000 0.272 22 R C 0.147 176.438 176.300 -0.015 0.000 0.995 22 R CA -0.210 55.866 56.100 -0.041 0.000 0.917 22 R CB 0.502 30.800 30.300 -0.003 0.000 1.217 22 R HN 0.383 nan 8.270 nan 0.000 0.471 23 M N 1.688 121.401 119.600 0.188 0.000 2.245 23 M HA 0.430 4.912 4.480 0.003 0.000 0.344 23 M C 0.032 176.398 176.300 0.110 0.000 1.170 23 M CA 0.312 55.736 55.300 0.206 0.000 1.135 23 M CB 0.570 33.294 32.600 0.207 0.000 1.574 23 M HN 0.739 nan 8.290 nan 0.000 0.452 24 R N 0.789 121.363 120.500 0.124 0.000 2.836 24 R HA 0.777 5.119 4.340 0.003 0.000 0.269 24 R C -0.238 176.108 176.300 0.077 0.000 1.010 24 R CA -0.789 55.352 56.100 0.068 0.000 0.930 24 R CB 1.636 31.946 30.300 0.017 0.000 1.218 24 R HN 0.707 nan 8.270 nan 0.000 0.473 25 M N 1.908 121.517 119.600 0.015 0.000 2.219 25 M HA 0.310 4.792 4.480 0.003 0.000 0.353 25 M C -1.909 174.309 176.300 -0.136 0.000 1.304 25 M CA -1.284 54.007 55.300 -0.014 0.000 1.115 25 M CB -1.099 31.489 32.600 -0.020 0.000 1.664 25 M HN 0.371 nan 8.290 nan 0.000 0.459 26 P HA 0.393 nan 4.420 nan 0.000 0.266 26 P C 0.279 177.324 177.300 -0.426 0.000 1.193 26 P CA 0.890 63.665 63.100 -0.542 0.000 0.770 26 P CB 0.443 31.979 31.700 -0.274 0.000 0.836 27 Q N 0.793 120.221 119.800 -0.620 0.000 2.342 27 Q HA 0.037 4.379 4.340 0.003 0.000 0.261 27 Q C 1.046 176.850 176.000 -0.327 0.000 0.841 27 Q CA 0.259 55.809 55.803 -0.421 0.000 0.969 27 Q CB -0.075 28.378 28.738 -0.475 0.000 1.136 27 Q HN 0.516 nan 8.270 nan 0.000 0.528 28 E N 2.109 121.931 120.200 -0.629 0.000 1.979 28 E HA 0.320 4.672 4.350 0.003 0.000 0.285 28 E C -0.376 176.173 176.600 -0.085 0.000 1.188 28 E CA -0.067 56.180 56.400 -0.256 0.000 1.214 28 E CB -0.072 29.294 29.700 -0.557 0.000 1.210 28 E HN 0.551 nan 8.360 nan 0.000 0.477 29 V N 1.030 120.935 119.914 -0.015 0.000 2.713 29 V HA 0.457 4.578 4.120 0.003 0.000 0.307 29 V C -1.915 174.209 176.094 0.050 0.000 1.052 29 V CA -1.899 60.403 62.300 0.003 0.000 0.967 29 V CB 1.442 33.252 31.823 -0.022 0.000 1.019 29 V HN 0.092 nan 8.190 nan 0.000 0.459 30 P HA -0.108 nan 4.420 nan 0.000 0.221 30 P C 1.355 178.682 177.300 0.046 0.000 1.145 30 P CA 1.425 64.572 63.100 0.078 0.000 0.795 30 P CB 0.229 31.959 31.700 0.049 0.000 0.775 31 E N 0.148 120.353 120.200 0.008 0.000 2.265 31 E HA -0.182 4.169 4.350 0.003 0.000 0.196 31 E C 1.940 178.529 176.600 -0.018 0.000 0.996 31 E CA 0.690 57.083 56.400 -0.013 0.000 0.832 31 E CB -0.189 29.494 29.700 -0.029 0.000 0.756 31 E HN 0.101 nan 8.360 nan 0.000 0.491 32 R N 0.012 120.515 120.500 0.005 0.000 2.096 32 R HA -0.167 4.175 4.340 0.003 0.000 0.240 32 R C 2.411 178.698 176.300 -0.022 0.000 1.139 32 R CA 1.535 57.633 56.100 -0.004 0.000 0.952 32 R CB -0.439 29.879 30.300 0.030 0.000 0.854 32 R HN 0.205 nan 8.270 nan 0.000 0.436 33 A N 0.898 123.723 122.820 0.007 0.000 2.014 33 A HA 0.009 4.331 4.320 0.003 0.000 0.218 33 A C 2.309 179.765 177.584 -0.214 0.000 1.163 33 A CA 1.344 53.342 52.037 -0.065 0.000 0.652 33 A CB -0.429 18.633 19.000 0.103 0.000 0.808 33 A HN 0.405 nan 8.150 nan 0.000 0.449 34 A N -0.138 122.609 122.820 -0.120 0.000 1.873 34 A HA -0.127 4.194 4.320 0.003 0.000 0.215 34 A C 2.168 179.676 177.584 -0.126 0.000 1.186 34 A CA 1.345 53.305 52.037 -0.129 0.000 0.616 34 A CB -0.413 18.553 19.000 -0.056 0.000 0.823 34 A HN 0.346 nan 8.150 nan 0.000 0.442 35 R N -0.326 120.112 120.500 -0.103 0.000 2.120 35 R HA -0.016 4.326 4.340 0.003 0.000 0.234 35 R C 1.967 178.192 176.300 -0.124 0.000 1.123 35 R CA 1.098 57.137 56.100 -0.101 0.000 0.975 35 R CB -0.987 29.252 30.300 -0.101 0.000 0.866 35 R HN 0.602 nan 8.270 nan 0.000 0.446 36 L N -0.289 120.848 121.223 -0.143 0.000 2.095 36 L HA -0.061 4.281 4.340 0.003 0.000 0.204 36 L C 2.390 179.143 176.870 -0.194 0.000 1.080 36 L CA 0.479 55.241 54.840 -0.129 0.000 0.759 36 L CB -0.389 41.639 42.059 -0.051 0.000 0.914 36 L HN -0.116 nan 8.230 nan 0.000 0.439 37 V N 0.376 120.095 119.914 -0.324 0.000 2.332 37 V HA -0.333 3.788 4.120 0.003 0.000 0.248 37 V C 2.732 178.650 176.094 -0.295 0.000 1.055 37 V CA 1.975 64.001 62.300 -0.456 0.000 1.038 37 V CB -0.821 30.676 31.823 -0.542 0.000 0.651 37 V HN 0.496 nan 8.190 nan 0.000 0.450 38 A N -0.401 122.364 122.820 -0.092 0.000 1.969 38 A HA -0.028 4.294 4.320 0.003 0.000 0.218 38 A C 2.403 179.984 177.584 -0.005 0.000 1.169 38 A CA 1.800 53.866 52.037 0.049 0.000 0.635 38 A CB -0.614 18.398 19.000 0.020 0.000 0.810 38 A HN 0.564 nan 8.150 nan 0.000 0.445 39 A N 0.148 122.920 122.820 -0.079 0.000 1.877 39 A HA 0.143 4.465 4.320 0.003 0.000 0.216 39 A C 2.533 180.054 177.584 -0.105 0.000 1.186 39 A CA 2.147 54.137 52.037 -0.078 0.000 0.620 39 A CB -1.147 17.796 19.000 -0.094 0.000 0.822 39 A HN 1.040 nan 8.150 nan 0.000 0.443 40 A N -0.808 121.896 122.820 -0.194 0.000 1.859 40 A HA -0.090 4.231 4.320 0.003 0.000 0.217 40 A C 1.940 179.418 177.584 -0.178 0.000 1.198 40 A CA 1.844 53.718 52.037 -0.271 0.000 0.629 40 A CB -0.937 17.821 19.000 -0.403 0.000 0.830 40 A HN 0.455 nan 8.150 nan 0.000 0.446 41 F N 0.122 120.014 119.950 -0.097 0.000 2.126 41 F HA -0.127 4.402 4.527 0.003 0.000 0.299 41 F C 2.752 178.515 175.800 -0.062 0.000 1.096 41 F CA 0.833 58.786 58.000 -0.078 0.000 1.255 41 F CB -0.792 38.162 39.000 -0.076 0.000 0.997 41 F HN 0.256 nan 8.300 nan 0.000 0.479 42 A N -0.523 122.372 122.820 0.125 0.000 2.168 42 A HA 0.068 4.390 4.320 0.003 0.000 0.215 42 A C 2.141 179.744 177.584 0.031 0.000 1.152 42 A CA 1.662 53.734 52.037 0.059 0.000 0.716 42 A CB -1.089 17.931 19.000 0.034 0.000 0.794 42 A HN 0.298 nan 8.150 nan 0.000 0.465 43 M N -2.402 117.204 119.600 0.010 0.000 2.371 43 M HA 0.475 4.957 4.480 0.003 0.000 0.246 43 M C 1.632 177.934 176.300 0.004 0.000 1.103 43 M CA 1.133 56.432 55.300 -0.001 0.000 1.010 43 M CB -1.305 31.272 32.600 -0.038 0.000 1.457 43 M HN 1.703 nan 8.290 nan 0.000 0.486 44 G N -0.868 107.947 108.800 0.025 0.000 2.160 44 G HA2 0.118 4.080 3.960 0.003 0.000 0.251 44 G HA3 0.118 4.080 3.960 0.003 0.000 0.251 44 G C 0.076 174.981 174.900 0.008 0.000 1.008 44 G CA 0.376 45.497 45.100 0.035 0.000 0.724 44 G HN 2.155 nan 8.290 nan 0.000 0.514 45 F N 1.130 121.056 119.950 -0.041 0.000 2.443 45 F HA 0.705 5.234 4.527 0.003 0.000 0.353 45 F C -1.117 174.630 175.800 -0.088 0.000 1.101 45 F CA -1.818 56.128 58.000 -0.090 0.000 1.226 45 F CB 0.259 39.152 39.000 -0.179 0.000 1.140 45 F HN 0.146 nan 8.300 nan 0.000 0.557 46 P HA 0.363 nan 4.420 nan 0.000 0.280 46 P C -0.614 176.589 177.300 -0.162 0.000 1.300 46 P CA 0.128 63.186 63.100 -0.070 0.000 0.785 46 P CB 1.169 32.835 31.700 -0.056 0.000 0.874 47 V N 4.069 123.883 119.914 -0.167 0.000 2.432 47 V HA 0.552 4.674 4.120 0.003 0.000 0.271 47 V C 1.120 177.148 176.094 -0.111 0.000 1.046 47 V CA -0.071 62.089 62.300 -0.232 0.000 0.945 47 V CB 0.216 31.794 31.823 -0.409 0.000 0.992 47 V HN 0.689 nan 8.190 nan 0.000 0.471 48 R N 3.247 123.652 120.500 -0.158 0.000 2.575 48 R HA 0.509 4.851 4.340 0.003 0.000 0.293 48 R C -0.178 176.198 176.300 0.127 0.000 0.983 48 R CA -0.784 55.293 56.100 -0.039 0.000 0.887 48 R CB 0.617 30.867 30.300 -0.084 0.000 1.184 48 R HN 0.819 nan 8.270 nan 0.000 0.445 49 E N 4.238 124.498 120.200 0.099 0.000 2.558 49 E HA 0.039 4.391 4.350 0.003 0.000 0.255 49 E C -1.800 174.947 176.600 0.246 0.000 0.968 49 E CA -1.088 55.366 56.400 0.090 0.000 0.939 49 E CB 0.749 30.402 29.700 -0.077 0.000 0.921 49 E HN 0.499 nan 8.360 nan 0.000 0.477 50 P HA 0.049 nan 4.420 nan 0.000 0.275 50 P C -0.568 176.918 177.300 0.310 0.000 1.228 50 P CA -0.278 63.013 63.100 0.319 0.000 0.786 50 P CB 0.745 32.620 31.700 0.292 0.000 0.927 51 D N 0.807 121.331 120.400 0.208 0.000 2.363 51 D HA 0.045 4.687 4.640 0.003 0.000 0.240 51 D C -0.033 176.292 176.300 0.041 0.000 1.236 51 D CA 0.568 54.583 54.000 0.025 0.000 0.927 51 D CB 0.241 40.868 40.800 -0.288 0.000 1.150 51 D HN 0.332 nan 8.370 nan 0.000 0.458 52 D N -0.005 120.377 120.400 -0.029 0.000 2.347 52 D HA 0.104 4.746 4.640 0.003 0.000 0.235 52 D C 0.048 176.176 176.300 -0.288 0.000 1.149 52 D CA -0.313 53.663 54.000 -0.040 0.000 0.850 52 D CB 0.002 40.865 40.800 0.105 0.000 1.061 52 D HN 0.159 nan 8.370 nan 0.000 0.487 53 F N 2.071 121.973 119.950 -0.081 0.000 2.765 53 F HA 0.282 4.809 4.527 0.001 0.000 0.302 53 F C 1.856 177.617 175.800 -0.064 0.000 1.111 53 F CA 0.548 58.503 58.000 -0.074 0.000 1.359 53 F CB -0.005 38.933 39.000 -0.104 0.000 1.097 53 F HN 0.584 nan 8.300 nan 0.000 0.577 54 G N 0.991 109.828 108.800 0.061 0.000 2.681 54 G HA2 -0.301 3.661 3.960 0.003 0.000 0.220 54 G HA3 -0.301 3.661 3.960 0.003 0.000 0.220 54 G C 0.276 175.239 174.900 0.104 0.000 1.353 54 G CA -0.112 45.052 45.100 0.108 0.000 0.872 54 G HN 0.147 nan 8.290 nan 0.000 0.557 55 I N 0.859 121.518 120.570 0.149 0.000 3.462 55 I HA 0.436 4.608 4.170 0.003 0.000 0.290 55 I C 2.820 178.996 176.117 0.099 0.000 1.236 55 I CA 1.977 63.379 61.300 0.169 0.000 1.418 55 I CB -0.220 37.899 38.000 0.198 0.000 1.102 55 I HN 1.077 nan 8.210 nan 0.000 0.441 56 A N 1.659 124.525 122.820 0.076 0.000 1.908 56 A HA -0.080 4.242 4.320 0.003 0.000 0.218 56 A C -0.147 177.466 177.584 0.048 0.000 1.181 56 A CA 1.944 54.017 52.037 0.059 0.000 0.627 56 A CB -2.076 16.955 19.000 0.052 0.000 0.818 56 A HN 0.383 nan 8.150 nan 0.000 0.445 57 P HA 0.049 nan 4.420 nan 0.000 0.231 57 P C 1.134 178.442 177.300 0.015 0.000 1.168 57 P CA 0.499 63.605 63.100 0.010 0.000 0.779 57 P CB -0.007 31.677 31.700 -0.026 0.000 0.844 58 I N -0.495 120.093 120.570 0.031 0.000 2.333 58 I HA -0.112 4.059 4.170 0.003 0.000 0.246 58 I C 2.194 178.401 176.117 0.151 0.000 1.106 58 I CA 1.137 62.491 61.300 0.091 0.000 1.411 58 I CB -0.700 37.343 38.000 0.072 0.000 1.082 58 I HN -0.118 nan 8.210 nan 0.000 0.420 59 A N 0.712 123.603 122.820 0.119 0.000 2.168 59 A HA 0.095 4.417 4.320 0.003 0.000 0.215 59 A C 2.401 180.029 177.584 0.073 0.000 1.152 59 A CA 1.201 53.307 52.037 0.116 0.000 0.716 59 A CB -0.540 18.513 19.000 0.087 0.000 0.794 59 A HN 0.400 nan 8.150 nan 0.000 0.465 60 A N -0.730 122.119 122.820 0.049 0.000 2.121 60 A HA 0.164 4.486 4.320 0.003 0.000 0.218 60 A C 1.905 179.480 177.584 -0.016 0.000 1.154 60 A CA 1.699 53.749 52.037 0.021 0.000 0.679 60 A CB -0.252 18.761 19.000 0.021 0.000 0.795 60 A HN 0.357 nan 8.150 nan 0.000 0.458 61 V N -1.166 118.727 119.914 -0.036 0.000 2.806 61 V HA 0.117 4.238 4.120 0.003 0.000 0.239 61 V C 0.801 176.764 176.094 -0.219 0.000 1.113 61 V CA 0.330 62.517 62.300 -0.188 0.000 1.137 61 V CB -0.507 31.152 31.823 -0.274 0.000 0.865 61 V HN 0.538 nan 8.190 nan 0.000 0.482 62 H N 0.735 119.826 119.070 0.036 0.000 2.502 62 H HA 0.312 4.870 4.556 0.002 0.000 0.338 62 H C -0.755 174.645 175.328 0.119 0.000 1.155 62 H CA -0.608 55.500 56.048 0.100 0.000 1.237 62 H CB 1.339 31.236 29.762 0.226 0.000 1.534 62 H HN 0.205 nan 8.280 nan 0.000 0.523 63 D N 1.275 121.854 120.400 0.299 0.000 2.383 63 D HA -0.042 4.599 4.640 0.003 0.000 0.252 63 D C 0.844 177.287 176.300 0.238 0.000 1.166 63 D CA 0.083 54.226 54.000 0.238 0.000 0.879 63 D CB 1.103 42.055 40.800 0.253 0.000 1.164 63 D HN 0.614 nan 8.370 nan 0.000 0.462 64 T N 2.102 116.728 114.554 0.120 0.000 2.803 64 T HA -0.228 4.124 4.350 0.003 0.000 0.269 64 T C 1.521 176.209 174.700 -0.020 0.000 1.052 64 T CA 1.362 63.471 62.100 0.016 0.000 1.136 64 T CB -0.455 68.365 68.868 -0.080 0.000 0.864 64 T HN 0.552 nan 8.240 nan 0.000 0.467 65 H N -0.552 118.570 119.070 0.087 0.000 2.423 65 H HA 0.065 4.625 4.556 0.007 0.000 0.297 65 H C 1.983 177.296 175.328 -0.026 0.000 1.075 65 H CA 1.514 57.601 56.048 0.066 0.000 1.342 65 H CB -0.368 29.476 29.762 0.136 0.000 1.395 65 H HN 0.425 nan 8.280 nan 0.000 0.530 66 Y N 1.125 121.418 120.300 -0.012 0.000 2.200 66 Y HA -0.164 4.387 4.550 0.003 0.000 0.290 66 Y C 1.906 177.784 175.900 -0.038 0.000 1.137 66 Y CA 1.147 59.119 58.100 -0.214 0.000 1.163 66 Y CB -0.460 37.997 38.460 -0.006 0.000 0.988 66 Y HN 0.104 nan 8.280 nan 0.000 0.518 67 L N -0.186 120.938 121.223 -0.165 0.000 2.017 67 L HA -0.228 4.114 4.340 0.003 0.000 0.208 67 L C 2.992 179.653 176.870 -0.348 0.000 1.073 67 L CA 1.714 56.422 54.840 -0.220 0.000 0.745 67 L CB -1.056 41.002 42.059 -0.001 0.000 0.894 67 L HN 0.208 nan 8.230 nan 0.000 0.432 68 R N 0.279 120.635 120.500 -0.241 0.000 2.091 68 R HA -0.253 4.089 4.340 0.003 0.000 0.238 68 R C 1.998 178.139 176.300 -0.265 0.000 1.136 68 R CA 1.958 57.898 56.100 -0.266 0.000 0.959 68 R CB -2.000 28.219 30.300 -0.135 0.000 0.856 68 R HN 0.451 nan 8.270 nan 0.000 0.437 69 F N 0.803 120.561 119.950 -0.320 0.000 2.095 69 F HA -0.141 4.386 4.527 0.002 0.000 0.298 69 F C 2.006 177.631 175.800 -0.292 0.000 1.104 69 F CA 1.839 59.684 58.000 -0.259 0.000 1.232 69 F CB -0.470 38.334 39.000 -0.325 0.000 0.987 69 F HN 0.162 nan 8.300 nan 0.000 0.475 70 L N 0.981 121.918 121.223 -0.477 0.000 2.046 70 L HA -0.193 4.149 4.340 0.003 0.000 0.208 70 L C 2.453 178.986 176.870 -0.562 0.000 1.077 70 L CA 2.263 56.820 54.840 -0.471 0.000 0.747 70 L CB -1.098 40.807 42.059 -0.255 0.000 0.896 70 L HN 0.422 nan 8.230 nan 0.000 0.432 71 E N -1.668 117.958 120.200 -0.956 0.000 2.152 71 E HA -0.175 4.177 4.350 0.003 0.000 0.192 71 E C 1.684 177.890 176.600 -0.656 0.000 0.983 71 E CA 1.442 57.069 56.400 -1.288 0.000 0.818 71 E CB 0.087 28.855 29.700 -1.554 0.000 0.758 71 E HN 0.652 nan 8.360 nan 0.000 0.467 72 T N -2.656 111.603 114.554 -0.492 0.000 3.014 72 T HA 0.089 4.441 4.350 0.003 0.000 0.250 72 T C 1.756 176.304 174.700 -0.255 0.000 1.060 72 T CA 0.338 62.256 62.100 -0.305 0.000 1.040 72 T CB 0.336 69.069 68.868 -0.225 0.000 0.971 72 T HN 0.035 nan 8.240 nan 0.000 0.497 73 V N 1.647 121.313 119.914 -0.414 0.000 2.392 73 V HA -0.230 3.892 4.120 0.003 0.000 0.249 73 V C 2.514 178.545 176.094 -0.105 0.000 1.059 73 V CA 2.183 64.261 62.300 -0.370 0.000 1.051 73 V CB -0.748 30.541 31.823 -0.889 0.000 0.658 73 V HN 0.723 nan 8.190 nan 0.000 0.455 74 H N 0.258 119.229 119.070 -0.165 0.000 2.321 74 H HA -0.200 4.358 4.556 0.003 0.000 0.300 74 H C 2.509 177.844 175.328 0.012 0.000 1.087 74 H CA 2.271 58.285 56.048 -0.057 0.000 1.319 74 H CB 0.029 29.739 29.762 -0.086 0.000 1.379 74 H HN 0.400 nan 8.280 nan 0.000 0.501 75 R N 0.395 120.881 120.500 -0.025 0.000 2.094 75 R HA -0.140 4.202 4.340 0.003 0.000 0.239 75 R C 2.263 178.512 176.300 -0.085 0.000 1.137 75 R CA 1.945 58.009 56.100 -0.060 0.000 0.943 75 R CB 0.032 30.303 30.300 -0.048 0.000 0.850 75 R HN 0.351 nan 8.270 nan 0.000 0.433 76 E N -0.259 119.910 120.200 -0.050 0.000 2.153 76 E HA -0.252 4.100 4.350 0.003 0.000 0.194 76 E C 1.662 178.255 176.600 -0.011 0.000 0.988 76 E CA 0.852 57.235 56.400 -0.029 0.000 0.811 76 E CB -0.372 29.340 29.700 0.019 0.000 0.746 76 E HN 0.581 nan 8.360 nan 0.000 0.466 77 W N 1.626 122.827 121.300 -0.165 0.000 2.467 77 W HA -0.163 4.498 4.660 0.002 0.000 0.275 77 W C 2.193 178.577 176.519 -0.227 0.000 1.239 77 W CA 2.317 59.581 57.345 -0.137 0.000 1.266 77 W CB 0.193 29.607 29.460 -0.077 0.000 1.112 77 W HN 0.065 nan 8.180 nan 0.000 0.576 78 K N 0.321 120.646 120.400 -0.125 0.000 2.217 78 K HA 0.074 4.396 4.320 0.003 0.000 0.202 78 K C 1.858 178.339 176.600 -0.198 0.000 1.051 78 K CA 1.429 57.608 56.287 -0.181 0.000 0.952 78 K CB -1.148 31.226 32.500 -0.211 0.000 0.736 78 K HN 0.190 nan 8.250 nan 0.000 0.453 79 A N 0.214 122.908 122.820 -0.210 0.000 2.209 79 A HA 0.261 4.582 4.320 0.003 0.000 0.212 79 A C 1.157 178.533 177.584 -0.348 0.000 1.158 79 A CA 0.490 52.391 52.037 -0.227 0.000 0.742 79 A CB -0.346 18.547 19.000 -0.179 0.000 0.790 79 A HN 0.480 nan 8.150 nan 0.000 0.472 80 M N -0.621 118.664 119.600 -0.526 0.000 2.494 80 M HA 0.377 4.859 4.480 0.003 0.000 0.300 80 M C -2.518 173.319 176.300 -0.771 0.000 1.189 80 M CA -2.772 52.002 55.300 -0.876 0.000 0.982 80 M CB -0.394 31.294 32.600 -1.519 0.000 1.534 80 M HN -0.208 nan 8.290 nan 0.000 0.488 81 P HA 0.084 nan 4.420 nan 0.000 0.266 81 P C 0.839 177.984 177.300 -0.259 0.000 1.186 81 P CA 0.603 63.432 63.100 -0.452 0.000 0.767 81 P CB 0.167 31.660 31.700 -0.344 0.000 0.820 82 E N 1.900 122.033 120.200 -0.111 0.000 2.097 82 E HA -0.303 4.049 4.350 0.003 0.000 0.196 82 E C 1.644 178.284 176.600 0.067 0.000 1.000 82 E CA 2.060 58.447 56.400 -0.022 0.000 0.804 82 E CB -1.567 28.128 29.700 -0.008 0.000 0.740 82 E HN 0.676 nan 8.360 nan 0.000 0.454 83 D N -1.116 119.341 120.400 0.095 0.000 2.271 83 D HA -0.153 4.489 4.640 0.003 0.000 0.207 83 D C 1.327 177.792 176.300 0.275 0.000 0.983 83 D CA 1.058 55.156 54.000 0.163 0.000 0.878 83 D CB -0.386 40.505 40.800 0.151 0.000 0.920 83 D HN 0.648 nan 8.370 nan 0.000 0.479 84 W N 0.831 122.097 121.300 -0.057 0.000 2.595 84 W HA 0.318 4.980 4.660 0.003 0.000 0.257 84 W C 1.627 178.291 176.519 0.241 0.000 1.267 84 W CA 1.005 58.339 57.345 -0.019 0.000 1.300 84 W CB -0.661 28.549 29.460 -0.417 0.000 1.120 84 W HN 0.179 nan 8.180 nan 0.000 0.618 85 G N 0.460 109.489 108.800 0.381 0.000 2.725 85 G HA2 -0.300 3.662 3.960 0.003 0.000 0.220 85 G HA3 -0.300 3.662 3.960 0.003 0.000 0.220 85 G C -0.007 175.151 174.900 0.430 0.000 1.357 85 G CA 0.014 45.318 45.100 0.340 0.000 0.866 85 G HN 0.076 nan 8.290 nan 0.000 0.548 86 D N 0.512 121.089 120.400 0.296 0.000 2.398 86 D HA 0.233 4.875 4.640 0.003 0.000 0.210 86 D C 0.589 177.006 176.300 0.194 0.000 1.094 86 D CA 0.564 54.722 54.000 0.263 0.000 0.839 86 D CB 0.223 41.140 40.800 0.195 0.000 0.963 86 D HN 0.497 nan 8.370 nan 0.000 0.506 87 E N 0.201 120.426 120.200 0.043 0.000 2.176 87 E HA 0.601 4.953 4.350 0.003 0.000 0.267 87 E C -0.779 175.371 176.600 -0.750 0.000 0.893 87 E CA -0.827 55.457 56.400 -0.193 0.000 0.761 87 E CB 2.008 31.633 29.700 -0.125 0.000 1.133 87 E HN 0.053 nan 8.360 nan 0.000 0.409 88 A N 4.587 126.846 122.820 -0.935 0.000 2.454 88 A HA 0.494 4.816 4.320 0.003 0.000 0.260 88 A C -0.257 176.894 177.584 -0.722 0.000 1.106 88 A CA 0.323 51.507 52.037 -1.422 0.000 0.780 88 A CB -0.037 18.565 19.000 -0.663 0.000 1.044 88 A HN 0.668 nan 8.150 nan 0.000 0.498 89 M N 1.506 120.669 119.600 -0.728 0.000 2.569 89 M HA 0.350 4.832 4.480 0.003 0.000 0.279 89 M C -0.166 176.105 176.300 -0.048 0.000 1.253 89 M CA -0.380 54.789 55.300 -0.217 0.000 0.867 89 M CB 2.387 34.903 32.600 -0.140 0.000 1.727 89 M HN 0.606 nan 8.290 nan 0.000 0.467 90 S N 0.740 116.496 115.700 0.094 0.000 2.508 90 S HA 0.430 4.902 4.470 0.003 0.000 0.284 90 S C 0.033 174.775 174.600 0.237 0.000 1.192 90 S CA -0.555 57.759 58.200 0.190 0.000 1.070 90 S CB 0.388 63.731 63.200 0.238 0.000 1.004 90 S HN 0.886 nan 8.310 nan 0.000 0.493 91 N N 3.985 122.745 118.700 0.100 0.000 2.170 91 N HA 0.170 4.912 4.740 0.003 0.000 0.222 91 N C -0.715 174.442 175.510 -0.588 0.000 1.218 91 N CA -0.194 52.796 53.050 -0.099 0.000 0.889 91 N CB 0.363 38.744 38.487 -0.177 0.000 1.083 91 N HN 0.457 nan 8.380 nan 0.000 0.520 92 I N 1.455 121.814 120.570 -0.351 0.000 2.410 92 I HA 0.290 4.462 4.170 0.003 0.000 0.286 92 I C -0.865 175.217 176.117 -0.058 0.000 1.009 92 I CA -0.848 60.211 61.300 -0.402 0.000 1.111 92 I CB 1.100 38.992 38.000 -0.181 0.000 1.262 92 I HN -0.124 nan 8.210 nan 0.000 0.443 93 F N 6.648 126.583 119.950 -0.025 0.000 2.759 93 F HA 0.362 4.890 4.527 0.003 0.000 0.322 93 F C 0.084 175.862 175.800 -0.036 0.000 1.199 93 F CA -0.882 57.103 58.000 -0.026 0.000 1.272 93 F CB -0.068 38.925 39.000 -0.013 0.000 1.467 93 F HN -0.007 nan 8.300 nan 0.000 0.561 94 V N 0.411 120.382 119.914 0.095 0.000 2.445 94 V HA 0.462 4.584 4.120 0.003 0.000 0.283 94 V C 0.846 176.928 176.094 -0.021 0.000 1.014 94 V CA -0.666 61.648 62.300 0.023 0.000 0.852 94 V CB 0.819 32.637 31.823 -0.008 0.000 1.021 94 V HN 0.410 nan 8.190 nan 0.000 0.435 95 R N 3.365 123.843 120.500 -0.037 0.000 2.064 95 R HA 0.356 4.698 4.340 0.003 0.000 0.228 95 R C 0.822 177.076 176.300 -0.078 0.000 1.144 95 R CA 1.995 58.046 56.100 -0.082 0.000 0.932 95 R CB -0.493 29.759 30.300 -0.080 0.000 0.833 95 R HN 1.111 nan 8.270 nan 0.000 0.429 96 E N 1.081 121.249 120.200 -0.054 0.000 2.314 96 E HA 0.609 4.961 4.350 0.003 0.000 0.272 96 E C -2.771 173.810 176.600 -0.032 0.000 0.884 96 E CA -1.543 54.829 56.400 -0.047 0.000 0.753 96 E CB 1.060 30.732 29.700 -0.045 0.000 1.213 96 E HN 0.516 nan 8.360 nan 0.000 0.432 97 P HA 0.492 nan 4.420 nan 0.000 0.271 97 P C -0.944 176.335 177.300 -0.036 0.000 1.218 97 P CA -0.510 62.571 63.100 -0.032 0.000 0.780 97 P CB 0.546 32.232 31.700 -0.024 0.000 0.901 98 N N 0.309 118.984 118.700 -0.040 0.000 2.839 98 N HA 0.241 4.983 4.740 0.003 0.000 0.258 98 N C -0.011 175.476 175.510 -0.039 0.000 1.150 98 N CA -0.304 52.721 53.050 -0.043 0.000 0.957 98 N CB 1.331 39.780 38.487 -0.063 0.000 1.560 98 N HN 0.261 nan 8.380 nan 0.000 0.588 99 A N 2.981 125.787 122.820 -0.023 0.000 2.119 99 A HA 0.151 4.473 4.320 0.003 0.000 0.217 99 A C 1.114 178.694 177.584 -0.007 0.000 1.153 99 A CA 0.614 52.642 52.037 -0.015 0.000 0.692 99 A CB -0.554 18.442 19.000 -0.006 0.000 0.799 99 A HN 0.845 nan 8.150 nan 0.000 0.458 100 L N -1.648 119.572 121.223 -0.004 0.000 3.634 100 L HA -0.229 4.113 4.340 0.003 0.000 0.423 100 L C -0.083 176.813 176.870 0.043 0.000 1.253 100 L CA 0.247 55.098 54.840 0.018 0.000 0.885 100 L CB -1.650 40.411 42.059 0.003 0.000 1.789 100 L HN 0.433 nan 8.230 nan 0.000 0.904 101 R N 0.738 121.262 120.500 0.039 0.000 2.295 101 R HA 0.658 4.999 4.340 0.003 0.000 0.324 101 R C 0.727 177.064 176.300 0.061 0.000 0.968 101 R CA 0.126 56.252 56.100 0.044 0.000 0.837 101 R CB 1.685 32.001 30.300 0.027 0.000 1.133 101 R HN 0.311 nan 8.270 nan 0.000 0.450 102 G N 0.474 109.319 108.800 0.074 0.000 2.719 102 G HA2 -0.229 3.733 3.960 0.003 0.000 0.686 102 G HA3 -0.229 3.733 3.960 0.003 0.000 0.686 102 G C 0.233 175.228 174.900 0.158 0.000 1.201 102 G CA -0.397 44.758 45.100 0.091 0.000 0.768 102 G HN 0.487 nan 8.290 nan 0.000 0.629 103 V N 1.938 121.963 119.914 0.186 0.000 2.594 103 V HA -0.057 4.064 4.120 0.003 0.000 0.253 103 V C 2.725 179.063 176.094 0.408 0.000 1.069 103 V CA 2.830 65.318 62.300 0.314 0.000 1.082 103 V CB -0.256 31.752 31.823 0.308 0.000 0.680 103 V HN 1.084 nan 8.190 nan 0.000 0.469 104 L N 0.684 122.117 121.223 0.349 0.000 2.141 104 L HA 0.078 4.420 4.340 0.003 0.000 0.209 104 L C 2.423 179.422 176.870 0.215 0.000 1.094 104 L CA 2.361 57.402 54.840 0.334 0.000 0.763 104 L CB -0.899 41.314 42.059 0.257 0.000 0.908 104 L HN 0.320 nan 8.230 nan 0.000 0.437 105 A N -1.609 121.308 122.820 0.161 0.000 1.930 105 A HA -0.122 4.200 4.320 0.003 0.000 0.215 105 A C 2.107 179.735 177.584 0.073 0.000 1.176 105 A CA 0.946 53.036 52.037 0.088 0.000 0.632 105 A CB -0.333 18.702 19.000 0.058 0.000 0.819 105 A HN 0.522 nan 8.150 nan 0.000 0.445 106 Q N -0.226 119.668 119.800 0.158 0.000 2.084 106 Q HA -0.133 4.209 4.340 0.003 0.000 0.202 106 Q C 2.435 178.420 176.000 -0.026 0.000 0.978 106 Q CA 1.576 57.467 55.803 0.146 0.000 0.844 106 Q CB -0.644 28.349 28.738 0.426 0.000 0.898 106 Q HN 0.642 nan 8.270 nan 0.000 0.426 107 A N 1.391 124.355 122.820 0.240 0.000 1.902 107 A HA -0.100 4.222 4.320 0.003 0.000 0.217 107 A C 2.386 180.022 177.584 0.086 0.000 1.181 107 A CA 1.880 54.069 52.037 0.253 0.000 0.623 107 A CB -0.714 18.534 19.000 0.414 0.000 0.818 107 A HN 0.376 nan 8.150 nan 0.000 0.443 108 A N -0.218 122.646 122.820 0.072 0.000 1.978 108 A HA -0.198 4.124 4.320 0.003 0.000 0.220 108 A C 2.219 179.765 177.584 -0.062 0.000 1.170 108 A CA 2.043 54.102 52.037 0.037 0.000 0.636 108 A CB -0.411 18.602 19.000 0.022 0.000 0.810 108 A HN 0.634 nan 8.150 nan 0.000 0.448 109 R N -2.053 118.321 120.500 -0.209 0.000 2.090 109 R HA -0.015 4.327 4.340 0.003 0.000 0.219 109 R C 1.544 177.575 176.300 -0.449 0.000 1.100 109 R CA 1.156 57.024 56.100 -0.387 0.000 0.991 109 R CB -0.199 29.721 30.300 -0.634 0.000 0.893 109 R HN 0.568 nan 8.270 nan 0.000 0.443 110 H N -0.367 118.532 119.070 -0.285 0.000 2.551 110 H HA 0.253 4.811 4.556 0.004 0.000 0.271 110 H C -0.327 174.962 175.328 -0.066 0.000 0.984 110 H CA 0.230 56.103 56.048 -0.291 0.000 1.164 110 H CB 0.521 29.831 29.762 -0.754 0.000 1.437 110 H HN 0.117 nan 8.280 nan 0.000 0.550 111 L N 0.590 121.851 121.223 0.064 0.000 2.345 111 L HA 0.431 4.773 4.340 0.003 0.000 0.274 111 L C 0.762 177.654 176.870 0.036 0.000 0.999 111 L CA -0.569 54.343 54.840 0.120 0.000 0.849 111 L CB 1.932 44.107 42.059 0.193 0.000 1.220 111 L HN -0.057 nan 8.230 nan 0.000 0.422 112 A N 1.903 124.717 122.820 -0.009 0.000 2.238 112 A HA 0.224 4.546 4.320 0.003 0.000 0.210 112 A C 0.147 177.679 177.584 -0.087 0.000 1.179 112 A CA 0.614 52.616 52.037 -0.057 0.000 0.827 112 A CB -0.346 18.608 19.000 -0.077 0.000 0.856 112 A HN 0.818 nan 8.150 nan 0.000 0.488 113 D N -4.683 115.678 120.400 -0.066 0.000 2.838 113 D HA 0.404 5.046 4.640 0.003 0.000 0.334 113 D C 0.657 176.934 176.300 -0.038 0.000 1.315 113 D CA 0.115 54.060 54.000 -0.091 0.000 0.917 113 D CB 0.198 40.979 40.800 -0.032 0.000 1.435 113 D HN -0.106 nan 8.370 nan 0.000 0.517 114 G N -1.264 107.541 108.800 0.008 0.000 3.181 114 G HA2 0.182 4.144 3.960 0.003 0.000 0.219 114 G HA3 0.182 4.144 3.960 0.003 0.000 0.219 114 G C 0.215 175.182 174.900 0.111 0.000 1.182 114 G CA -0.181 44.995 45.100 0.127 0.000 0.791 114 G HN 0.252 nan 8.290 nan 0.000 0.537 115 S N -0.187 115.534 115.700 0.036 0.000 2.601 115 S HA 0.096 4.567 4.470 0.003 0.000 0.244 115 S C 0.847 175.544 174.600 0.162 0.000 1.001 115 S CA -0.318 57.968 58.200 0.143 0.000 0.984 115 S CB -0.072 62.974 63.200 -0.256 0.000 0.842 115 S HN 0.623 nan 8.310 nan 0.000 0.474 116 C N 1.353 120.688 119.300 0.058 0.000 2.814 116 C HA 0.425 4.887 4.460 0.003 0.000 0.242 116 C C -2.530 172.598 174.990 0.230 0.000 1.704 116 C CA -2.737 56.314 59.018 0.055 0.000 1.608 116 C CB -0.991 26.684 27.740 -0.109 0.000 2.939 116 C HN 0.186 nan 8.230 nan 0.000 0.512 117 P HA 0.148 nan 4.420 nan 0.000 0.267 117 P C -0.348 177.043 177.300 0.150 0.000 1.200 117 P CA 0.896 63.989 63.100 -0.012 0.000 0.772 117 P CB 1.272 32.812 31.700 -0.266 0.000 0.855 118 V N 3.201 123.130 119.914 0.025 0.000 2.293 118 V HA 0.422 4.543 4.120 0.003 0.000 0.275 118 V C 1.149 177.217 176.094 -0.044 0.000 1.021 118 V CA -0.232 62.066 62.300 -0.002 0.000 0.815 118 V CB 0.677 32.492 31.823 -0.013 0.000 1.025 118 V HN 0.789 nan 8.190 nan 0.000 0.448 119 G N 2.281 111.041 108.800 -0.067 0.000 2.525 119 G HA2 0.285 4.247 3.960 0.003 0.000 0.287 119 G HA3 0.285 4.247 3.960 0.003 0.000 0.287 119 G C 0.670 175.280 174.900 -0.483 0.000 1.350 119 G CA -0.140 44.862 45.100 -0.162 0.000 1.039 119 G HN 0.650 nan 8.290 nan 0.000 0.513 120 E N -1.136 118.556 120.200 -0.848 0.000 2.085 120 E HA -0.191 4.161 4.350 0.003 0.000 0.194 120 E C 1.239 177.463 176.600 -0.626 0.000 0.994 120 E CA 1.085 56.778 56.400 -1.178 0.000 0.801 120 E CB -0.005 29.127 29.700 -0.947 0.000 0.743 120 E HN 0.509 nan 8.360 nan 0.000 0.453 121 H N -0.997 117.951 119.070 -0.204 0.000 2.594 121 H HA 0.165 4.723 4.556 0.003 0.000 0.279 121 H C 1.551 176.863 175.328 -0.027 0.000 1.042 121 H CA 0.415 56.425 56.048 -0.063 0.000 1.177 121 H CB 0.543 30.298 29.762 -0.011 0.000 1.524 121 H HN 0.102 nan 8.280 nan 0.000 0.537 122 T N 0.992 115.564 114.554 0.031 0.000 2.684 122 T HA -0.206 4.146 4.350 0.003 0.000 0.267 122 T C 1.868 176.452 174.700 -0.193 0.000 1.036 122 T CA 1.446 63.474 62.100 -0.119 0.000 1.148 122 T CB -0.183 68.538 68.868 -0.246 0.000 0.863 122 T HN 0.618 nan 8.240 nan 0.000 0.436 123 W N 2.719 123.889 121.300 -0.217 0.000 2.335 123 W HA -0.181 4.479 4.660 0.001 0.000 0.311 123 W C 2.408 178.875 176.519 -0.087 0.000 1.213 123 W CA 1.419 58.659 57.345 -0.175 0.000 1.274 123 W CB -0.457 28.903 29.460 -0.167 0.000 1.148 123 W HN 0.170 nan 8.180 nan 0.000 0.498 124 R N 0.902 121.305 120.500 -0.161 0.000 2.083 124 R HA -0.179 4.163 4.340 0.003 0.000 0.237 124 R C 2.506 178.753 176.300 -0.088 0.000 1.137 124 R CA 2.422 58.429 56.100 -0.155 0.000 0.951 124 R CB -0.815 29.552 30.300 0.110 0.000 0.851 124 R HN 0.146 nan 8.270 nan 0.000 0.434 125 A N 0.521 123.308 122.820 -0.056 0.000 1.898 125 A HA -0.033 4.289 4.320 0.003 0.000 0.216 125 A C 2.355 179.867 177.584 -0.121 0.000 1.181 125 A CA 1.527 53.546 52.037 -0.029 0.000 0.620 125 A CB -0.755 18.268 19.000 0.038 0.000 0.819 125 A HN 0.554 nan 8.150 nan 0.000 0.442 126 A N -1.511 121.160 122.820 -0.249 0.000 1.930 126 A HA -0.091 4.231 4.320 0.003 0.000 0.217 126 A C 2.109 179.497 177.584 -0.327 0.000 1.175 126 A CA 1.601 53.499 52.037 -0.233 0.000 0.627 126 A CB -0.817 18.064 19.000 -0.198 0.000 0.815 126 A HN 0.721 nan 8.150 nan 0.000 0.443 127 Y N -0.958 118.897 120.300 -0.741 0.000 2.097 127 Y HA -0.280 4.270 4.550 0.001 0.000 0.282 127 Y C 2.067 177.580 175.900 -0.644 0.000 1.152 127 Y CA 2.179 59.737 58.100 -0.905 0.000 1.136 127 Y CB -0.470 37.171 38.460 -1.365 0.000 0.975 127 Y HN 0.442 nan 8.280 nan 0.000 0.498 128 W N -0.695 120.418 121.300 -0.311 0.000 2.519 128 W HA -0.065 4.598 4.660 0.006 0.000 0.266 128 W C 2.964 179.308 176.519 -0.291 0.000 1.253 128 W CA 1.110 58.230 57.345 -0.376 0.000 1.274 128 W CB -0.580 28.552 29.460 -0.547 0.000 1.114 128 W HN 0.044 nan 8.180 nan 0.000 0.596 129 S N 0.484 116.149 115.700 -0.058 0.000 2.368 129 S HA -0.175 4.297 4.470 0.003 0.000 0.225 129 S C 2.088 176.641 174.600 -0.078 0.000 1.030 129 S CA 1.614 59.789 58.200 -0.042 0.000 0.999 129 S CB -0.548 62.643 63.200 -0.015 0.000 0.844 129 S HN 0.158 nan 8.310 nan 0.000 0.459 130 A N 1.328 124.045 122.820 -0.171 0.000 1.908 130 A HA -0.143 4.179 4.320 0.003 0.000 0.218 130 A C 2.214 179.664 177.584 -0.222 0.000 1.181 130 A CA 1.622 53.540 52.037 -0.198 0.000 0.627 130 A CB -0.729 18.098 19.000 -0.288 0.000 0.818 130 A HN 0.580 nan 8.150 nan 0.000 0.445 131 Q N -0.036 119.591 119.800 -0.288 0.000 2.119 131 Q HA -0.092 4.249 4.340 0.003 0.000 0.201 131 Q C 2.437 178.408 176.000 -0.048 0.000 0.972 131 Q CA 1.539 57.237 55.803 -0.175 0.000 0.847 131 Q CB -0.652 27.986 28.738 -0.168 0.000 0.903 131 Q HN 0.649 nan 8.270 nan 0.000 0.433 132 S N 1.247 116.944 115.700 -0.005 0.000 2.353 132 S HA -0.195 4.277 4.470 0.003 0.000 0.222 132 S C 2.042 176.597 174.600 -0.074 0.000 1.035 132 S CA 1.279 59.487 58.200 0.014 0.000 1.025 132 S CB -0.335 62.909 63.200 0.073 0.000 0.902 132 S HN 0.549 nan 8.310 nan 0.000 0.440 133 A N 1.324 124.101 122.820 -0.071 0.000 1.892 133 A HA -0.118 4.204 4.320 0.003 0.000 0.218 133 A C 2.133 179.605 177.584 -0.187 0.000 1.188 133 A CA 1.570 53.555 52.037 -0.087 0.000 0.631 133 A CB -0.872 18.094 19.000 -0.057 0.000 0.822 133 A HN 0.474 nan 8.150 nan 0.000 0.447 134 L N -1.034 120.025 121.223 -0.273 0.000 2.201 134 L HA -0.130 4.212 4.340 0.003 0.000 0.212 134 L C 3.005 179.441 176.870 -0.723 0.000 1.105 134 L CA 0.766 55.308 54.840 -0.497 0.000 0.775 134 L CB -0.435 41.263 42.059 -0.601 0.000 0.913 134 L HN 0.457 nan 8.230 nan 0.000 0.440 135 A N 0.106 122.607 122.820 -0.531 0.000 1.873 135 A HA -0.113 4.209 4.320 0.003 0.000 0.215 135 A C 2.532 179.694 177.584 -0.703 0.000 1.186 135 A CA 1.514 53.174 52.037 -0.629 0.000 0.616 135 A CB -0.707 17.777 19.000 -0.860 0.000 0.823 135 A HN 0.352 nan 8.150 nan 0.000 0.442 136 A N -0.359 122.170 122.820 -0.484 0.000 2.019 136 A HA 0.196 4.518 4.320 0.003 0.000 0.219 136 A C 2.364 179.933 177.584 -0.024 0.000 1.164 136 A CA 1.954 53.952 52.037 -0.064 0.000 0.644 136 A CB -0.717 18.362 19.000 0.130 0.000 0.805 136 A HN 0.986 nan 8.150 nan 0.000 0.449 137 A N -0.482 122.263 122.820 -0.126 0.000 1.975 137 A HA 0.370 4.692 4.320 0.003 0.000 0.215 137 A C 2.419 179.946 177.584 -0.096 0.000 1.170 137 A CA 1.434 53.421 52.037 -0.084 0.000 0.656 137 A CB -0.769 18.162 19.000 -0.115 0.000 0.821 137 A HN 0.885 nan 8.150 nan 0.000 0.449 138 A N 0.327 123.029 122.820 -0.197 0.000 1.877 138 A HA 0.158 4.480 4.320 0.003 0.000 0.216 138 A C 2.505 180.095 177.584 0.010 0.000 1.186 138 A CA 2.109 54.074 52.037 -0.121 0.000 0.620 138 A CB -1.128 17.775 19.000 -0.161 0.000 0.822 138 A HN 0.972 nan 8.150 nan 0.000 0.443 139 A N -0.465 122.381 122.820 0.044 0.000 1.841 139 A HA -0.092 4.230 4.320 0.003 0.000 0.216 139 A C 2.232 179.886 177.584 0.116 0.000 1.199 139 A CA 2.114 54.229 52.037 0.131 0.000 0.621 139 A CB -1.324 17.823 19.000 0.246 0.000 0.835 139 A HN 0.496 nan 8.150 nan 0.000 0.445 140 V N 0.199 120.184 119.914 0.118 0.000 2.282 140 V HA -0.328 3.794 4.120 0.003 0.000 0.249 140 V C 2.701 178.871 176.094 0.127 0.000 1.057 140 V CA 2.521 64.899 62.300 0.129 0.000 1.032 140 V CB -0.860 31.044 31.823 0.135 0.000 0.645 140 V HN 0.629 nan 8.190 nan 0.000 0.447 141 R N 0.170 120.723 120.500 0.088 0.000 2.103 141 R HA -0.224 4.118 4.340 0.003 0.000 0.242 141 R C 2.049 178.377 176.300 0.046 0.000 1.142 141 R CA 2.301 58.430 56.100 0.048 0.000 0.960 141 R CB -0.679 29.609 30.300 -0.019 0.000 0.858 141 R HN 0.733 nan 8.270 nan 0.000 0.439 142 D N -1.921 118.514 120.400 0.058 0.000 2.317 142 D HA 0.062 4.704 4.640 0.003 0.000 0.211 142 D C 1.256 177.602 176.300 0.077 0.000 0.966 142 D CA 1.042 55.080 54.000 0.063 0.000 0.876 142 D CB 0.043 40.886 40.800 0.073 0.000 0.927 142 D HN 0.522 nan 8.370 nan 0.000 0.519 143 G N -2.109 106.748 108.800 0.096 0.000 2.321 143 G HA2 0.388 4.350 3.960 0.003 0.000 0.174 143 G HA3 0.388 4.350 3.960 0.003 0.000 0.174 143 G C 0.444 175.405 174.900 0.101 0.000 1.008 143 G CA 0.253 45.410 45.100 0.096 0.000 0.739 143 G HN 1.288 nan 8.290 nan 0.000 0.502 144 A N 1.363 124.253 122.820 0.117 0.000 2.450 144 A HA 0.667 4.989 4.320 0.003 0.000 0.255 144 A C 0.083 177.746 177.584 0.131 0.000 1.096 144 A CA -0.295 51.817 52.037 0.125 0.000 0.778 144 A CB 0.569 19.658 19.000 0.148 0.000 1.031 144 A HN 0.091 nan 8.150 nan 0.000 0.494 145 P HA -0.069 nan 4.420 nan 0.000 0.218 145 P C 0.513 177.922 177.300 0.182 0.000 1.148 145 P CA 2.228 65.407 63.100 0.132 0.000 0.822 145 P CB 0.203 31.974 31.700 0.119 0.000 0.784 146 A N -1.406 121.538 122.820 0.208 0.000 2.533 146 A HA 0.800 5.122 4.320 0.003 0.000 0.293 146 A C -1.632 176.077 177.584 0.207 0.000 1.228 146 A CA -0.070 52.109 52.037 0.236 0.000 0.689 146 A CB 1.321 20.523 19.000 0.337 0.000 1.303 146 A HN 0.192 nan 8.150 nan 0.000 0.444 147 A N -1.009 121.939 122.820 0.214 0.000 2.580 147 A HA 0.516 4.838 4.320 0.003 0.000 0.301 147 A C -2.135 175.631 177.584 0.304 0.000 1.054 147 A CA -0.342 51.847 52.037 0.254 0.000 0.751 147 A CB 0.510 19.691 19.000 0.300 0.000 1.275 147 A HN 2.029 nan 8.150 nan 0.000 0.403 148 Y N 2.490 122.874 120.300 0.140 0.000 2.356 148 Y HA 0.644 5.196 4.550 0.004 0.000 0.334 148 Y C 0.125 176.125 175.900 0.165 0.000 0.958 148 Y CA -1.253 56.926 58.100 0.132 0.000 1.196 148 Y CB 1.103 39.606 38.460 0.071 0.000 1.137 148 Y HN 1.124 nan 8.280 nan 0.000 0.485 149 A N 7.671 130.565 122.820 0.124 0.000 2.343 149 A HA 0.315 4.637 4.320 0.003 0.000 0.305 149 A C -0.341 177.090 177.584 -0.255 0.000 1.308 149 A CA -0.567 51.459 52.037 -0.019 0.000 0.949 149 A CB -0.405 18.629 19.000 0.056 0.000 1.148 149 A HN 0.932 nan 8.150 nan 0.000 0.545 150 L N 4.139 125.141 121.223 -0.369 0.000 2.437 150 L HA 0.141 4.483 4.340 0.003 0.000 0.243 150 L C -0.378 176.526 176.870 0.056 0.000 1.346 150 L CA -0.404 54.236 54.840 -0.333 0.000 1.233 150 L CB -0.731 41.135 42.059 -0.323 0.000 1.436 150 L HN 0.703 nan 8.230 nan 0.000 0.416 151 C N 2.627 121.955 119.300 0.045 0.000 2.637 151 C HA 0.475 4.937 4.460 0.003 0.000 0.418 151 C C 0.549 175.623 174.990 0.140 0.000 1.319 151 C CA -0.474 58.598 59.018 0.091 0.000 1.949 151 C CB 0.230 28.010 27.740 0.067 0.000 2.639 151 C HN 0.654 nan 8.230 nan 0.000 0.594 152 R N 3.912 124.505 120.500 0.154 0.000 2.868 152 R HA 0.228 4.570 4.340 0.003 0.000 0.262 152 R C -3.160 173.235 176.300 0.159 0.000 1.163 152 R CA -0.750 55.465 56.100 0.192 0.000 1.105 152 R CB 1.864 32.311 30.300 0.245 0.000 1.270 152 R HN 0.427 nan 8.270 nan 0.000 0.437 153 P HA 0.227 nan 4.420 nan 0.000 0.272 153 P C -2.524 174.909 177.300 0.223 0.000 1.230 153 P CA -1.012 62.235 63.100 0.245 0.000 0.788 153 P CB 0.133 31.997 31.700 0.273 0.000 0.949 154 P HA 0.107 nan 4.420 nan 0.000 0.275 154 P C 0.514 177.949 177.300 0.225 0.000 1.270 154 P CA 0.209 63.438 63.100 0.216 0.000 0.791 154 P CB 0.317 32.172 31.700 0.257 0.000 1.089 155 G N -1.676 107.236 108.800 0.186 0.000 2.599 155 G HA2 -0.033 3.929 3.960 0.003 0.000 0.196 155 G HA3 -0.033 3.929 3.960 0.003 0.000 0.196 155 G C 1.053 176.064 174.900 0.185 0.000 1.148 155 G CA 0.293 45.501 45.100 0.179 0.000 0.809 155 G HN 0.731 nan 8.290 nan 0.000 0.764 156 H N -1.413 117.620 119.070 -0.061 0.000 2.545 156 H HA 0.129 4.686 4.556 0.003 0.000 0.282 156 H C 1.581 176.743 175.328 -0.277 0.000 1.020 156 H CA 0.826 56.763 56.048 -0.187 0.000 1.243 156 H CB -0.087 29.548 29.762 -0.212 0.000 1.377 156 H HN 0.318 nan 8.280 nan 0.000 0.581 157 H N 0.630 119.688 119.070 -0.020 0.000 2.551 157 H HA 0.379 4.937 4.556 0.003 0.000 0.271 157 H C 0.624 175.908 175.328 -0.073 0.000 0.984 157 H CA 0.396 56.365 56.048 -0.131 0.000 1.164 157 H CB 0.296 30.015 29.762 -0.072 0.000 1.437 157 H HN 0.480 nan 8.280 nan 0.000 0.550 158 A N 2.136 125.006 122.820 0.083 0.000 2.396 158 A HA 0.277 4.599 4.320 0.003 0.000 0.279 158 A C 0.616 178.234 177.584 0.058 0.000 1.165 158 A CA -0.279 51.814 52.037 0.093 0.000 0.824 158 A CB 0.188 19.314 19.000 0.209 0.000 1.100 158 A HN 0.263 nan 8.150 nan 0.000 0.516 159 R N 1.728 122.208 120.500 -0.034 0.000 2.580 159 R HA 0.270 4.612 4.340 0.003 0.000 0.267 159 R C 1.250 177.514 176.300 -0.060 0.000 1.125 159 R CA -0.645 55.397 56.100 -0.096 0.000 1.188 159 R CB 0.386 30.604 30.300 -0.136 0.000 1.155 159 R HN 0.466 nan 8.270 nan 0.000 0.586 160 V N 0.444 120.288 119.914 -0.118 0.000 2.324 160 V HA -0.250 3.872 4.120 0.003 0.000 0.250 160 V C 1.079 177.205 176.094 0.053 0.000 1.060 160 V CA 2.220 64.476 62.300 -0.074 0.000 1.042 160 V CB -0.431 31.333 31.823 -0.098 0.000 0.650 160 V HN 0.777 nan 8.190 nan 0.000 0.450 161 D N -1.419 118.896 120.400 -0.142 0.000 2.563 161 D HA 0.484 5.126 4.640 0.003 0.000 0.237 161 D C -0.137 175.865 176.300 -0.496 0.000 1.282 161 D CA 0.737 54.632 54.000 -0.175 0.000 0.816 161 D CB 0.679 41.480 40.800 0.001 0.000 1.066 161 D HN 0.438 nan 8.370 nan 0.000 0.501 162 A N -0.182 122.147 122.820 -0.817 0.000 2.577 162 A HA 0.733 5.054 4.320 0.003 0.000 0.297 162 A C -0.702 176.668 177.584 -0.356 0.000 1.060 162 A CA -0.316 51.393 52.037 -0.547 0.000 0.697 162 A CB 1.005 19.883 19.000 -0.204 0.000 1.281 162 A HN 0.142 nan 8.150 nan 0.000 0.402 163 A N 0.283 123.097 122.820 -0.010 0.000 2.287 163 A HA 0.922 5.244 4.320 0.003 0.000 0.273 163 A C 0.633 178.192 177.584 -0.043 0.000 1.091 163 A CA 0.249 52.326 52.037 0.067 0.000 0.817 163 A CB 0.662 19.786 19.000 0.206 0.000 1.069 163 A HN 2.654 nan 8.150 nan 0.000 0.492 164 G N -2.195 106.536 108.800 -0.115 0.000 2.411 164 G HA2 0.551 4.513 3.960 0.003 0.000 0.295 164 G HA3 0.551 4.513 3.960 0.003 0.000 0.295 164 G C 0.353 175.152 174.900 -0.168 0.000 1.542 164 G CA 0.381 45.420 45.100 -0.101 0.000 0.814 164 G HN 2.245 nan 8.290 nan 0.000 0.557 165 G N -0.152 108.423 108.800 -0.376 0.000 2.395 165 G HA2 0.044 4.006 3.960 0.003 0.000 0.300 165 G HA3 0.044 4.006 3.960 0.003 0.000 0.300 165 G C 0.817 175.339 174.900 -0.630 0.000 0.998 165 G CA 1.056 45.581 45.100 -0.958 0.000 1.046 165 G HN 2.102 nan 8.290 nan 0.000 0.513 166 F N -4.304 115.583 119.950 -0.106 0.000 2.748 166 F HA -0.261 4.267 4.527 0.003 0.000 0.370 166 F C 1.388 177.191 175.800 0.005 0.000 0.620 166 F CA -0.234 57.813 58.000 0.078 0.000 1.233 166 F CB -2.283 36.843 39.000 0.209 0.000 1.708 166 F HN 0.580 nan 8.300 nan 0.000 0.298 167 C N -0.196 119.090 119.300 -0.023 0.000 2.391 167 C HA 0.681 5.143 4.460 0.003 0.000 0.339 167 C C 1.320 176.123 174.990 -0.312 0.000 1.205 167 C CA -0.254 58.772 59.018 0.012 0.000 1.937 167 C CB 1.038 28.885 27.740 0.178 0.000 2.341 167 C HN 0.374 nan 8.230 nan 0.000 0.516 168 Y N -0.055 120.348 120.300 0.170 0.000 2.640 168 Y HA 0.452 5.003 4.550 0.003 0.000 0.274 168 Y C 0.331 176.320 175.900 0.149 0.000 1.164 168 Y CA -0.165 58.044 58.100 0.182 0.000 1.189 168 Y CB 0.157 38.678 38.460 0.101 0.000 1.333 168 Y HN 0.382 nan 8.280 nan 0.000 0.494 169 L N 0.874 122.236 121.223 0.231 0.000 2.381 169 L HA 0.407 4.749 4.340 0.003 0.000 0.268 169 L C -0.571 176.448 176.870 0.248 0.000 0.997 169 L CA -0.872 54.054 54.840 0.143 0.000 0.818 169 L CB 1.621 43.703 42.059 0.038 0.000 1.310 169 L HN 0.039 nan 8.230 nan 0.000 0.416 170 N N 2.373 121.340 118.700 0.445 0.000 2.807 170 N HA 0.057 4.799 4.740 0.003 0.000 0.259 170 N C 0.516 176.117 175.510 0.152 0.000 1.149 170 N CA -0.040 53.158 53.050 0.245 0.000 1.042 170 N CB 0.397 38.973 38.487 0.148 0.000 1.367 170 N HN 0.578 nan 8.380 nan 0.000 0.516 171 N N 2.054 120.821 118.700 0.113 0.000 2.061 171 N HA -0.208 4.534 4.740 0.003 0.000 0.193 171 N C 1.437 176.980 175.510 0.055 0.000 1.030 171 N CA 1.513 54.599 53.050 0.060 0.000 0.856 171 N CB -0.200 38.316 38.487 0.049 0.000 1.023 171 N HN 0.561 nan 8.380 nan 0.000 0.424 172 A N 0.876 123.739 122.820 0.072 0.000 1.930 172 A HA 0.130 4.452 4.320 0.003 0.000 0.217 172 A C 2.379 180.032 177.584 0.115 0.000 1.175 172 A CA 1.731 53.816 52.037 0.081 0.000 0.627 172 A CB -0.610 18.442 19.000 0.088 0.000 0.815 172 A HN 0.348 nan 8.150 nan 0.000 0.443 173 A N -0.254 122.647 122.820 0.135 0.000 1.968 173 A HA 0.045 4.367 4.320 0.003 0.000 0.217 173 A C 2.031 179.709 177.584 0.157 0.000 1.169 173 A CA 1.283 53.458 52.037 0.229 0.000 0.638 173 A CB -0.518 18.511 19.000 0.049 0.000 0.812 173 A HN 0.460 nan 8.150 nan 0.000 0.446 174 I N -0.078 120.531 120.570 0.067 0.000 2.252 174 I HA -0.245 3.927 4.170 0.003 0.000 0.245 174 I C 2.930 179.057 176.117 0.017 0.000 1.102 174 I CA 1.057 62.375 61.300 0.030 0.000 1.385 174 I CB -0.275 37.730 38.000 0.007 0.000 1.064 174 I HN 0.321 nan 8.210 nan 0.000 0.414 175 A N 0.731 123.561 122.820 0.017 0.000 1.877 175 A HA -0.193 4.129 4.320 0.003 0.000 0.216 175 A C 2.554 180.159 177.584 0.034 0.000 1.186 175 A CA 1.996 54.032 52.037 -0.002 0.000 0.620 175 A CB -1.020 17.986 19.000 0.009 0.000 0.822 175 A HN 0.417 nan 8.150 nan 0.000 0.443 176 A N -1.014 121.854 122.820 0.078 0.000 1.883 176 A HA -0.237 4.085 4.320 0.003 0.000 0.217 176 A C 2.173 179.809 177.584 0.088 0.000 1.186 176 A CA 2.260 54.335 52.037 0.064 0.000 0.624 176 A CB -0.624 18.381 19.000 0.008 0.000 0.822 176 A HN 0.538 nan 8.150 nan 0.000 0.444 177 Q N -0.199 119.693 119.800 0.155 0.000 2.135 177 Q HA -0.059 4.283 4.340 0.003 0.000 0.204 177 Q C 2.006 178.039 176.000 0.054 0.000 0.981 177 Q CA 2.187 58.069 55.803 0.132 0.000 0.856 177 Q CB -0.620 28.197 28.738 0.131 0.000 0.902 177 Q HN 0.578 nan 8.270 nan 0.000 0.425 178 A N -0.194 122.635 122.820 0.015 0.000 1.969 178 A HA -0.092 4.230 4.320 0.003 0.000 0.218 178 A C 2.049 179.622 177.584 -0.019 0.000 1.169 178 A CA 1.161 53.180 52.037 -0.029 0.000 0.635 178 A CB -0.611 18.328 19.000 -0.102 0.000 0.810 178 A HN 0.454 nan 8.150 nan 0.000 0.445 179 L N -1.050 120.182 121.223 0.014 0.000 2.141 179 L HA -0.093 4.249 4.340 0.003 0.000 0.209 179 L C 2.443 179.338 176.870 0.042 0.000 1.094 179 L CA 0.586 55.455 54.840 0.049 0.000 0.763 179 L CB -0.343 41.786 42.059 0.117 0.000 0.908 179 L HN 0.259 nan 8.230 nan 0.000 0.437 180 R N 0.118 120.647 120.500 0.048 0.000 2.328 180 R HA -0.044 4.298 4.340 0.003 0.000 0.207 180 R C 2.013 178.319 176.300 0.010 0.000 1.056 180 R CA 0.906 57.034 56.100 0.048 0.000 1.016 180 R CB -0.420 29.917 30.300 0.061 0.000 0.872 180 R HN 0.326 nan 8.270 nan 0.000 0.471 181 A N 0.887 123.697 122.820 -0.017 0.000 1.968 181 A HA -0.113 4.208 4.320 0.003 0.000 0.217 181 A C 2.519 180.060 177.584 -0.072 0.000 1.169 181 A CA 1.684 53.702 52.037 -0.032 0.000 0.638 181 A CB -0.240 18.742 19.000 -0.030 0.000 0.812 181 A HN 0.367 nan 8.150 nan 0.000 0.446 182 R N -0.789 119.618 120.500 -0.154 0.000 2.072 182 R HA 0.162 4.504 4.340 0.003 0.000 0.214 182 R C 0.809 176.969 176.300 -0.233 0.000 1.168 182 R CA 0.902 56.841 56.100 -0.269 0.000 1.020 182 R CB -0.837 29.161 30.300 -0.503 0.000 0.914 182 R HN 0.644 nan 8.270 nan 0.000 0.449 183 H N 0.179 119.253 119.070 0.008 0.000 2.620 183 H HA 0.549 5.108 4.556 0.004 0.000 0.313 183 H C 1.204 176.529 175.328 -0.003 0.000 1.075 183 H CA -0.173 55.876 56.048 0.001 0.000 1.397 183 H CB 1.564 31.330 29.762 0.006 0.000 1.446 183 H HN 0.485 nan 8.280 nan 0.000 0.493 184 A N 4.558 127.440 122.820 0.103 0.000 1.972 184 A HA -0.098 4.224 4.320 0.003 0.000 0.219 184 A C 0.988 178.586 177.584 0.023 0.000 1.169 184 A CA 1.045 53.105 52.037 0.039 0.000 0.635 184 A CB 0.081 19.085 19.000 0.008 0.000 0.810 184 A HN 0.604 nan 8.150 nan 0.000 0.446 185 R N -1.181 119.321 120.500 0.002 0.000 2.513 185 R HA 0.579 4.921 4.340 0.003 0.000 0.301 185 R C -1.778 174.563 176.300 0.069 0.000 0.968 185 R CA -0.374 55.710 56.100 -0.027 0.000 0.872 185 R CB 2.529 32.623 30.300 -0.344 0.000 1.177 185 R HN 0.048 nan 8.270 nan 0.000 0.444 186 V N 1.964 121.995 119.914 0.195 0.000 2.588 186 V HA 0.706 4.828 4.120 0.003 0.000 0.304 186 V C -0.310 175.924 176.094 0.233 0.000 1.042 186 V CA -0.870 61.530 62.300 0.166 0.000 0.877 186 V CB 1.851 33.715 31.823 0.068 0.000 0.996 186 V HN 0.916 nan 8.190 nan 0.000 0.425 187 A N 4.076 127.017 122.820 0.202 0.000 2.325 187 A HA 0.905 5.227 4.320 0.003 0.000 0.333 187 A C -0.801 176.800 177.584 0.029 0.000 1.155 187 A CA -0.581 51.512 52.037 0.093 0.000 0.814 187 A CB 1.586 20.677 19.000 0.151 0.000 1.206 187 A HN 0.730 nan 8.150 nan 0.000 0.482 188 V N 2.485 122.403 119.914 0.007 0.000 2.444 188 V HA 0.450 4.572 4.120 0.003 0.000 0.294 188 V C -0.778 175.361 176.094 0.076 0.000 1.022 188 V CA -0.428 61.921 62.300 0.081 0.000 0.850 188 V CB 1.085 32.999 31.823 0.153 0.000 0.992 188 V HN 0.798 nan 8.190 nan 0.000 0.426 189 L N 4.061 125.314 121.223 0.050 0.000 2.322 189 L HA 0.767 5.109 4.340 0.003 0.000 0.281 189 L C -0.760 176.128 176.870 0.030 0.000 1.014 189 L CA 0.190 55.024 54.840 -0.010 0.000 0.815 189 L CB 1.702 43.758 42.059 -0.003 0.000 1.247 189 L HN 0.685 nan 8.230 nan 0.000 0.421 190 D N 2.232 122.635 120.400 0.005 0.000 2.462 190 D HA 0.278 4.920 4.640 0.003 0.000 0.245 190 D C 0.343 176.692 176.300 0.082 0.000 1.122 190 D CA 0.016 54.071 54.000 0.091 0.000 0.864 190 D CB 1.492 42.449 40.800 0.262 0.000 1.098 190 D HN 0.694 nan 8.370 nan 0.000 0.541 191 T N -0.019 114.574 114.554 0.065 0.000 3.105 191 T HA 0.085 4.437 4.350 0.003 0.000 0.253 191 T C 0.686 175.481 174.700 0.159 0.000 1.047 191 T CA -0.576 61.597 62.100 0.122 0.000 0.944 191 T CB 0.139 69.097 68.868 0.149 0.000 1.016 191 T HN 0.315 nan 8.240 nan 0.000 0.544 192 D N 1.048 121.515 120.400 0.112 0.000 2.378 192 D HA -0.011 4.631 4.640 0.003 0.000 0.238 192 D C 1.169 177.607 176.300 0.229 0.000 1.180 192 D CA -0.220 53.854 54.000 0.122 0.000 0.895 192 D CB 0.980 41.803 40.800 0.038 0.000 1.192 192 D HN 0.034 nan 8.370 nan 0.000 0.438 193 M N 2.169 121.869 119.600 0.166 0.000 2.267 193 M HA -0.150 4.332 4.480 0.003 0.000 0.263 193 M C -0.058 176.343 176.300 0.168 0.000 1.063 193 M CA 1.622 56.980 55.300 0.097 0.000 1.090 193 M CB -0.261 32.303 32.600 -0.061 0.000 1.392 193 M HN 0.357 nan 8.290 nan 0.000 0.422 194 H N -1.464 117.898 119.070 0.486 0.000 2.529 194 H HA 0.275 4.833 4.556 0.003 0.000 0.348 194 H C -0.519 174.979 175.328 0.284 0.000 1.152 194 H CA -0.861 55.438 56.048 0.417 0.000 1.202 194 H CB 0.485 30.493 29.762 0.410 0.000 1.562 194 H HN 0.100 nan 8.280 nan 0.000 0.515 195 H N 1.793 120.859 119.070 -0.007 0.000 2.964 195 H HA 0.023 4.581 4.556 0.003 0.000 0.328 195 H C 0.324 175.531 175.328 -0.202 0.000 1.030 195 H CA -0.077 55.740 56.048 -0.384 0.000 1.445 195 H CB 0.554 29.814 29.762 -0.836 0.000 1.449 195 H HN 0.967 nan 8.280 nan 0.000 0.581 196 G N 5.608 114.059 108.800 -0.582 0.000 3.101 196 G HA2 -0.079 3.883 3.960 0.003 0.000 0.272 196 G HA3 -0.079 3.883 3.960 0.003 0.000 0.272 196 G C 1.207 175.655 174.900 -0.753 0.000 0.801 196 G CA -0.431 44.273 45.100 -0.660 0.000 1.978 196 G HN 0.803 nan 8.290 nan 0.000 0.591 197 Q N 1.250 120.643 119.800 -0.678 0.000 2.226 197 Q HA -0.073 4.269 4.340 0.003 0.000 0.204 197 Q C 2.008 177.847 176.000 -0.269 0.000 0.975 197 Q CA 1.654 57.229 55.803 -0.381 0.000 0.866 197 Q CB -0.655 28.017 28.738 -0.110 0.000 0.915 197 Q HN 0.381 nan 8.270 nan 0.000 0.440 198 G N 1.801 110.448 108.800 -0.255 0.000 2.440 198 G HA2 -0.187 3.775 3.960 0.003 0.000 0.218 198 G HA3 -0.187 3.775 3.960 0.003 0.000 0.218 198 G C 1.577 176.316 174.900 -0.268 0.000 1.154 198 G CA 1.083 46.062 45.100 -0.201 0.000 0.767 198 G HN 0.375 nan 8.290 nan 0.000 0.552 199 I N 0.071 120.412 120.570 -0.382 0.000 2.286 199 I HA -0.130 4.042 4.170 0.003 0.000 0.245 199 I C 2.787 178.632 176.117 -0.453 0.000 1.104 199 I CA 1.251 62.282 61.300 -0.449 0.000 1.397 199 I CB -0.352 37.225 38.000 -0.705 0.000 1.072 199 I HN 0.258 nan 8.210 nan 0.000 0.417 200 Q N 1.505 120.968 119.800 -0.562 0.000 2.029 200 Q HA -0.333 4.009 4.340 0.003 0.000 0.209 200 Q C 2.179 178.206 176.000 0.045 0.000 0.999 200 Q CA 2.470 58.232 55.803 -0.068 0.000 0.857 200 Q CB -0.236 28.608 28.738 0.176 0.000 0.926 200 Q HN 0.495 nan 8.270 nan 0.000 0.415 201 E N -0.052 120.082 120.200 -0.109 0.000 2.070 201 E HA -0.229 4.123 4.350 0.003 0.000 0.197 201 E C 2.032 178.566 176.600 -0.110 0.000 1.004 201 E CA 1.601 57.926 56.400 -0.125 0.000 0.805 201 E CB -0.241 29.357 29.700 -0.169 0.000 0.744 201 E HN 0.560 nan 8.360 nan 0.000 0.451 202 I N -0.256 120.160 120.570 -0.257 0.000 2.226 202 I HA -0.242 3.930 4.170 0.003 0.000 0.245 202 I C 1.228 177.039 176.117 -0.511 0.000 1.100 202 I CA 1.059 62.063 61.300 -0.494 0.000 1.374 202 I CB -0.055 37.450 38.000 -0.825 0.000 1.057 202 I HN 0.104 nan 8.210 nan 0.000 0.413 203 F N -1.682 118.260 119.950 -0.013 0.000 2.647 203 F HA 0.124 4.652 4.527 0.003 0.000 0.300 203 F C 1.567 177.421 175.800 0.091 0.000 1.106 203 F CA -0.405 57.609 58.000 0.023 0.000 1.313 203 F CB -0.666 38.338 39.000 0.006 0.000 1.007 203 F HN -0.052 nan 8.300 nan 0.000 0.536 204 Y N 1.318 121.673 120.300 0.091 0.000 2.224 204 Y HA -0.122 4.430 4.550 0.003 0.000 0.289 204 Y C 2.197 178.154 175.900 0.095 0.000 1.146 204 Y CA 1.351 59.509 58.100 0.097 0.000 1.182 204 Y CB -0.143 38.349 38.460 0.054 0.000 0.983 204 Y HN 0.058 nan 8.280 nan 0.000 0.524 205 A N -0.297 122.595 122.820 0.121 0.000 2.379 205 A HA 0.267 4.589 4.320 0.003 0.000 0.236 205 A C 0.677 178.275 177.584 0.024 0.000 1.272 205 A CA -0.279 51.786 52.037 0.046 0.000 0.886 205 A CB -0.187 18.856 19.000 0.072 0.000 0.962 205 A HN 0.242 nan 8.150 nan 0.000 0.504 206 R N -0.530 119.998 120.500 0.046 0.000 2.711 206 R HA 0.474 4.816 4.340 0.003 0.000 0.284 206 R C 0.746 176.992 176.300 -0.091 0.000 0.968 206 R CA -0.580 55.533 56.100 0.022 0.000 0.924 206 R CB 1.220 31.602 30.300 0.138 0.000 1.162 206 R HN 0.459 nan 8.270 nan 0.000 0.465 207 R N 0.389 120.746 120.500 -0.240 0.000 2.365 207 R HA 0.039 4.381 4.340 0.003 0.000 0.223 207 R C 0.292 176.444 176.300 -0.247 0.000 0.899 207 R CA 0.318 56.041 56.100 -0.627 0.000 1.059 207 R CB 0.219 29.887 30.300 -1.053 0.000 1.086 207 R HN 0.592 nan 8.270 nan 0.000 0.522 208 D N 0.928 121.292 120.400 -0.059 0.000 2.277 208 D HA -0.032 4.610 4.640 0.003 0.000 0.208 208 D C 0.261 176.647 176.300 0.144 0.000 0.962 208 D CA 0.343 54.382 54.000 0.064 0.000 0.865 208 D CB 0.210 41.034 40.800 0.039 0.000 0.939 208 D HN 0.078 nan 8.370 nan 0.000 0.510 209 V N 1.524 121.439 119.914 0.001 0.000 2.444 209 V HA 0.305 4.427 4.120 0.003 0.000 0.294 209 V C -0.363 175.580 176.094 -0.252 0.000 1.022 209 V CA -1.087 61.097 62.300 -0.194 0.000 0.850 209 V CB 1.817 33.188 31.823 -0.753 0.000 0.992 209 V HN 0.061 nan 8.190 nan 0.000 0.426 210 L N 4.961 125.949 121.223 -0.391 0.000 2.334 210 L HA 0.591 4.932 4.340 0.003 0.000 0.277 210 L C -1.078 175.688 176.870 -0.172 0.000 1.075 210 L CA -0.064 54.492 54.840 -0.474 0.000 0.804 210 L CB 1.144 42.514 42.059 -1.147 0.000 1.174 210 L HN 0.664 nan 8.230 nan 0.000 0.438 211 Y N 4.402 124.602 120.300 -0.167 0.000 2.350 211 Y HA 0.680 5.232 4.550 0.004 0.000 0.338 211 Y C -1.328 174.559 175.900 -0.021 0.000 0.961 211 Y CA -1.002 57.064 58.100 -0.057 0.000 1.100 211 Y CB 1.667 40.165 38.460 0.065 0.000 1.179 211 Y HN 0.333 nan 8.280 nan 0.000 0.454 212 V N 5.226 124.810 119.914 -0.550 0.000 2.483 212 V HA 0.498 4.619 4.120 0.003 0.000 0.297 212 V C -0.716 175.002 176.094 -0.626 0.000 1.027 212 V CA -0.677 61.341 62.300 -0.471 0.000 0.855 212 V CB 1.578 33.258 31.823 -0.239 0.000 0.995 212 V HN 0.756 nan 8.190 nan 0.000 0.424 213 S N 5.710 121.128 115.700 -0.470 0.000 2.532 213 S HA 0.757 5.229 4.470 0.003 0.000 0.299 213 S C -0.873 173.755 174.600 0.047 0.000 1.105 213 S CA -0.516 57.597 58.200 -0.145 0.000 1.018 213 S CB 0.941 64.192 63.200 0.085 0.000 1.021 213 S HN 0.558 nan 8.310 nan 0.000 0.483 214 I N 7.058 127.655 120.570 0.045 0.000 2.354 214 I HA 0.537 4.709 4.170 0.003 0.000 0.292 214 I C -0.009 176.161 176.117 0.088 0.000 0.989 214 I CA -0.515 60.725 61.300 -0.100 0.000 1.188 214 I CB 0.997 38.880 38.000 -0.194 0.000 1.342 214 I HN 0.779 nan 8.210 nan 0.000 0.457 215 H N 3.234 122.351 119.070 0.078 0.000 2.917 215 H HA 0.337 4.895 4.556 0.003 0.000 0.299 215 H C -0.517 174.883 175.328 0.119 0.000 1.418 215 H CA -1.062 55.079 56.048 0.155 0.000 1.138 215 H CB 0.805 30.710 29.762 0.238 0.000 1.830 215 H HN 0.596 nan 8.280 nan 0.000 0.514 216 G N 0.170 109.174 108.800 0.340 0.000 2.441 216 G HA2 0.117 4.079 3.960 0.003 0.000 0.243 216 G HA3 0.117 4.079 3.960 0.003 0.000 0.243 216 G C -0.173 174.878 174.900 0.253 0.000 1.281 216 G CA 0.230 45.419 45.100 0.147 0.000 0.854 216 G HN 0.681 nan 8.290 nan 0.000 0.560 217 D N 2.278 122.681 120.400 0.006 0.000 2.570 217 D HA 0.036 4.678 4.640 0.003 0.000 0.243 217 D C -1.144 175.238 176.300 0.137 0.000 1.171 217 D CA -1.264 52.690 54.000 -0.077 0.000 0.879 217 D CB 1.168 41.772 40.800 -0.327 0.000 1.143 217 D HN 0.041 nan 8.370 nan 0.000 0.511 218 P HA -0.040 nan 4.420 nan 0.000 0.230 218 P C -0.052 177.363 177.300 0.193 0.000 1.158 218 P CA 0.334 63.459 63.100 0.042 0.000 0.769 218 P CB -0.090 31.355 31.700 -0.424 0.000 0.807 219 T N 3.032 117.740 114.554 0.256 0.000 2.750 219 T HA -0.067 4.285 4.350 0.003 0.000 0.277 219 T C 0.798 175.702 174.700 0.340 0.000 0.996 219 T CA 0.316 62.617 62.100 0.334 0.000 1.195 219 T CB -0.902 68.113 68.868 0.244 0.000 0.963 219 T HN 0.246 nan 8.240 nan 0.000 0.516 220 N N 1.096 119.955 118.700 0.265 0.000 2.701 220 N HA -0.202 4.540 4.740 0.003 0.000 0.250 220 N C -0.706 174.997 175.510 0.321 0.000 1.046 220 N CA 0.926 54.116 53.050 0.233 0.000 0.733 220 N CB -1.013 37.591 38.487 0.195 0.000 0.973 220 N HN 0.638 nan 8.380 nan 0.000 0.541 221 F N 0.309 120.337 119.950 0.130 0.000 2.588 221 F HA 0.327 4.856 4.527 0.004 0.000 0.318 221 F C -0.361 175.509 175.800 0.116 0.000 1.155 221 F CA -1.419 56.661 58.000 0.134 0.000 0.967 221 F CB 0.729 39.870 39.000 0.234 0.000 1.236 221 F HN 0.040 nan 8.300 nan 0.000 0.455 222 Y N 8.369 128.304 120.300 -0.609 0.000 2.904 222 Y HA 0.125 4.677 4.550 0.003 0.000 0.336 222 Y C -1.444 174.203 175.900 -0.422 0.000 1.263 222 Y CA -0.486 57.279 58.100 -0.558 0.000 1.547 222 Y CB 0.798 38.799 38.460 -0.765 0.000 1.272 222 Y HN 0.438 nan 8.280 nan 0.000 0.596 223 P HA 0.044 nan 4.420 nan 0.000 0.245 223 P C 0.612 177.515 177.300 -0.661 0.000 1.206 223 P CA 1.615 63.886 63.100 -1.382 0.000 0.781 223 P CB 0.216 31.405 31.700 -0.853 0.000 0.994 224 A N -0.626 122.008 122.820 -0.311 0.000 3.261 224 A HA -0.279 4.043 4.320 0.003 0.000 0.240 224 A C 1.541 179.131 177.584 0.010 0.000 0.644 224 A CA 2.065 54.044 52.037 -0.096 0.000 1.228 224 A CB -2.658 16.275 19.000 -0.112 0.000 1.281 224 A HN 0.286 nan 8.150 nan 0.000 0.685 225 V N -4.322 115.556 119.914 -0.060 0.000 3.643 225 V HA 0.786 4.908 4.120 0.003 0.000 0.280 225 V C 0.710 176.857 176.094 0.088 0.000 1.351 225 V CA 1.133 63.451 62.300 0.029 0.000 1.073 225 V CB -0.202 31.591 31.823 -0.050 0.000 0.863 225 V HN 2.405 nan 8.190 nan 0.000 0.436 226 A N -1.035 121.793 122.820 0.015 0.000 2.593 226 A HA 0.798 5.120 4.320 0.003 0.000 0.290 226 A C 0.598 177.996 177.584 -0.310 0.000 1.126 226 A CA -0.031 52.001 52.037 -0.008 0.000 0.695 226 A CB 1.001 20.008 19.000 0.012 0.000 1.290 226 A HN 1.523 nan 8.150 nan 0.000 0.414 227 G N -1.444 107.001 108.800 -0.592 0.000 2.205 227 G HA2 -0.042 3.920 3.960 0.003 0.000 0.180 227 G HA3 -0.042 3.920 3.960 0.003 0.000 0.180 227 G C -0.166 174.440 174.900 -0.490 0.000 1.004 227 G CA -0.077 44.342 45.100 -1.135 0.000 0.670 227 G HN 0.778 nan 8.290 nan 0.000 0.496 228 F N 2.062 121.938 119.950 -0.123 0.000 2.418 228 F HA 0.387 4.916 4.527 0.003 0.000 0.341 228 F C 1.737 177.529 175.800 -0.014 0.000 1.120 228 F CA 0.053 58.034 58.000 -0.033 0.000 1.232 228 F CB 0.787 39.769 39.000 -0.029 0.000 1.175 228 F HN 0.136 nan 8.300 nan 0.000 0.569 229 D N -0.388 120.108 120.400 0.160 0.000 2.351 229 D HA -0.187 4.455 4.640 0.003 0.000 0.216 229 D C 0.961 177.313 176.300 0.087 0.000 0.968 229 D CA 0.968 55.017 54.000 0.082 0.000 0.899 229 D CB -0.696 40.124 40.800 0.034 0.000 0.907 229 D HN 0.567 nan 8.370 nan 0.000 0.514 230 D N 0.157 120.626 120.400 0.116 0.000 2.340 230 D HA -0.080 4.562 4.640 0.003 0.000 0.220 230 D C -0.278 176.092 176.300 0.117 0.000 1.039 230 D CA -0.114 53.938 54.000 0.087 0.000 0.866 230 D CB -0.666 40.169 40.800 0.059 0.000 0.913 230 D HN 0.270 nan 8.370 nan 0.000 0.523 231 E N 0.721 121.018 120.200 0.161 0.000 2.001 231 E HA 0.339 4.691 4.350 0.003 0.000 0.279 231 E C 0.287 177.035 176.600 0.246 0.000 1.045 231 E CA -0.228 56.326 56.400 0.256 0.000 0.833 231 E CB 0.979 30.835 29.700 0.259 0.000 1.077 231 E HN 0.137 nan 8.360 nan 0.000 0.397 232 R N 2.358 122.955 120.500 0.161 0.000 2.565 232 R HA 0.274 4.616 4.340 0.003 0.000 0.347 232 R C 0.392 176.604 176.300 -0.146 0.000 1.010 232 R CA -0.132 55.984 56.100 0.027 0.000 1.126 232 R CB 1.218 31.521 30.300 0.005 0.000 1.331 232 R HN 0.661 nan 8.270 nan 0.000 0.552 233 G N 0.810 109.314 108.800 -0.493 0.000 2.566 233 G HA2 0.145 4.107 3.960 0.003 0.000 0.599 233 G HA3 0.145 4.107 3.960 0.003 0.000 0.599 233 G C -1.372 173.151 174.900 -0.629 0.000 1.292 233 G CA -0.576 43.848 45.100 -1.128 0.000 0.922 233 G HN 0.340 nan 8.290 nan 0.000 0.514 234 A N -0.950 121.610 122.820 -0.433 0.000 2.520 234 A HA 1.152 5.474 4.320 0.003 0.000 0.298 234 A C 1.271 178.833 177.584 -0.038 0.000 1.051 234 A CA 1.401 53.381 52.037 -0.095 0.000 0.690 234 A CB 1.099 20.156 19.000 0.095 0.000 1.281 234 A HN 3.036 nan 8.150 nan 0.000 0.402 235 G N 0.562 109.365 108.800 0.005 0.000 2.596 235 G HA2 0.008 3.970 3.960 0.003 0.000 0.295 235 G HA3 0.008 3.970 3.960 0.003 0.000 0.295 235 G C 1.183 176.091 174.900 0.013 0.000 1.240 235 G CA 1.953 47.061 45.100 0.014 0.000 0.985 235 G HN 2.222 nan 8.290 nan 0.000 0.555 236 E N -0.507 119.695 120.200 0.004 0.000 2.208 236 E HA -0.031 4.321 4.350 0.003 0.000 0.202 236 E C 2.989 179.573 176.600 -0.028 0.000 1.014 236 E CA 2.544 58.934 56.400 -0.015 0.000 0.819 236 E CB -0.950 28.724 29.700 -0.042 0.000 0.735 236 E HN 2.124 nan 8.360 nan 0.000 0.469 237 G N -0.722 108.065 108.800 -0.022 0.000 3.141 237 G HA2 0.372 4.334 3.960 0.003 0.000 0.218 237 G HA3 0.372 4.334 3.960 0.003 0.000 0.218 237 G C 0.506 175.458 174.900 0.087 0.000 1.170 237 G CA 0.072 45.175 45.100 0.005 0.000 0.769 237 G HN 0.444 nan 8.290 nan 0.000 0.546 238 L N 0.966 122.234 121.223 0.075 0.000 2.455 238 L HA 0.490 4.832 4.340 0.003 0.000 0.272 238 L C 1.421 178.350 176.870 0.098 0.000 1.174 238 L CA 1.496 56.357 54.840 0.035 0.000 0.869 238 L CB 0.727 42.800 42.059 0.022 0.000 1.130 238 L HN 0.333 nan 8.230 nan 0.000 0.474 239 G N 3.285 112.070 108.800 -0.025 0.000 2.162 239 G HA2 -0.354 3.608 3.960 0.003 0.000 0.260 239 G HA3 -0.354 3.608 3.960 0.003 0.000 0.260 239 G C 0.289 174.969 174.900 -0.367 0.000 0.976 239 G CA 0.766 45.762 45.100 -0.173 0.000 0.655 239 G HN 0.688 nan 8.290 nan 0.000 0.533 240 Y N -0.050 120.196 120.300 -0.090 0.000 2.696 240 Y HA 0.447 5.000 4.550 0.004 0.000 0.260 240 Y C 0.846 176.685 175.900 -0.101 0.000 1.165 240 Y CA -0.359 57.667 58.100 -0.124 0.000 1.189 240 Y CB 0.716 39.111 38.460 -0.110 0.000 1.180 240 Y HN 0.257 nan 8.280 nan 0.000 0.538 241 N N 0.281 118.996 118.700 0.025 0.000 2.410 241 N HA 0.600 5.342 4.740 0.003 0.000 0.287 241 N C -1.970 173.571 175.510 0.053 0.000 1.044 241 N CA -0.352 52.762 53.050 0.107 0.000 0.881 241 N CB 1.539 40.138 38.487 0.187 0.000 1.405 241 N HN -0.171 nan 8.380 nan 0.000 0.490 242 V N 3.158 123.081 119.914 0.015 0.000 2.482 242 V HA 0.474 4.596 4.120 0.003 0.000 0.295 242 V C -0.864 175.214 176.094 -0.025 0.000 1.026 242 V CA -0.957 61.325 62.300 -0.030 0.000 0.856 242 V CB 1.451 33.217 31.823 -0.094 0.000 1.001 242 V HN 0.663 nan 8.190 nan 0.000 0.424 243 N N 4.668 123.387 118.700 0.032 0.000 2.419 243 N HA 0.604 5.346 4.740 0.003 0.000 0.277 243 N C -0.715 174.754 175.510 -0.068 0.000 1.006 243 N CA -0.315 52.776 53.050 0.068 0.000 0.923 243 N CB 2.381 40.939 38.487 0.118 0.000 1.140 243 N HN 0.573 nan 8.380 nan 0.000 0.488 244 L N 3.807 124.910 121.223 -0.200 0.000 2.581 244 L HA 0.349 4.691 4.340 0.003 0.000 0.241 244 L C -2.115 174.474 176.870 -0.467 0.000 1.265 244 L CA -1.499 53.179 54.840 -0.270 0.000 0.954 244 L CB 1.104 43.025 42.059 -0.230 0.000 1.269 244 L HN 0.221 nan 8.230 nan 0.000 0.475 245 P HA 0.215 nan 4.420 nan 0.000 0.272 245 P C -0.786 176.363 177.300 -0.251 0.000 1.240 245 P CA -0.209 62.610 63.100 -0.468 0.000 0.791 245 P CB 1.262 32.817 31.700 -0.241 0.000 0.978 246 M N 1.010 120.503 119.600 -0.178 0.000 2.393 246 M HA 0.400 4.882 4.480 0.003 0.000 0.299 246 M C -2.531 173.697 176.300 -0.120 0.000 1.103 246 M CA -2.546 52.683 55.300 -0.118 0.000 0.910 246 M CB 2.286 34.843 32.600 -0.072 0.000 1.659 246 M HN 0.095 nan 8.290 nan 0.000 0.445 247 P HA -0.038 nan 4.420 nan 0.000 0.266 247 P C -1.042 176.188 177.300 -0.116 0.000 1.186 247 P CA 0.428 63.435 63.100 -0.156 0.000 0.767 247 P CB 0.195 31.841 31.700 -0.090 0.000 0.820 248 H N 0.662 119.665 119.070 -0.112 0.000 2.871 248 H HA 0.277 4.834 4.556 0.003 0.000 0.355 248 H C 1.539 176.811 175.328 -0.094 0.000 1.092 248 H CA 0.481 56.439 56.048 -0.150 0.000 1.420 248 H CB 0.003 29.672 29.762 -0.155 0.000 1.400 248 H HN 0.804 nan 8.280 nan 0.000 0.604 249 G N 1.948 110.772 108.800 0.040 0.000 2.136 249 G HA2 -0.305 3.657 3.960 0.003 0.000 0.242 249 G HA3 -0.305 3.657 3.960 0.003 0.000 0.242 249 G C 0.124 175.023 174.900 -0.002 0.000 0.989 249 G CA 0.193 45.298 45.100 0.008 0.000 0.682 249 G HN 0.556 nan 8.290 nan 0.000 0.522 250 S N -0.283 115.412 115.700 -0.007 0.000 2.652 250 S HA 0.743 5.215 4.470 0.003 0.000 0.270 250 S C 0.834 175.433 174.600 -0.002 0.000 1.243 250 S CA 0.193 58.390 58.200 -0.005 0.000 0.999 250 S CB 1.440 64.636 63.200 -0.006 0.000 0.973 250 S HN 1.396 nan 8.310 nan 0.000 0.544 251 S N 0.076 115.782 115.700 0.011 0.000 2.672 251 S HA 0.314 4.786 4.470 0.003 0.000 0.276 251 S C 0.931 175.556 174.600 0.041 0.000 1.207 251 S CA -0.644 57.567 58.200 0.018 0.000 1.002 251 S CB 0.910 64.125 63.200 0.025 0.000 0.998 251 S HN 0.832 nan 8.310 nan 0.000 0.542 252 E N 0.919 121.146 120.200 0.044 0.000 2.160 252 E HA -0.172 4.180 4.350 0.003 0.000 0.195 252 E C 2.041 178.774 176.600 0.223 0.000 0.991 252 E CA 1.234 57.694 56.400 0.100 0.000 0.810 252 E CB -0.566 29.192 29.700 0.097 0.000 0.742 252 E HN 0.803 nan 8.360 nan 0.000 0.466 253 A N 1.419 124.330 122.820 0.152 0.000 1.865 253 A HA -0.184 4.138 4.320 0.003 0.000 0.217 253 A C 2.491 180.158 177.584 0.138 0.000 1.191 253 A CA 2.132 54.260 52.037 0.151 0.000 0.623 253 A CB -1.145 17.901 19.000 0.077 0.000 0.826 253 A HN 0.439 nan 8.150 nan 0.000 0.444 254 A N -1.191 121.680 122.820 0.085 0.000 1.903 254 A HA -0.194 4.128 4.320 0.003 0.000 0.219 254 A C 2.095 179.699 177.584 0.034 0.000 1.191 254 A CA 1.971 54.033 52.037 0.043 0.000 0.638 254 A CB -0.889 18.123 19.000 0.021 0.000 0.823 254 A HN 0.807 nan 8.150 nan 0.000 0.451 255 F N -0.771 119.114 119.950 -0.108 0.000 2.126 255 F HA -0.167 4.362 4.527 0.003 0.000 0.299 255 F C 1.793 177.411 175.800 -0.304 0.000 1.096 255 F CA 1.835 59.683 58.000 -0.252 0.000 1.255 255 F CB -0.278 38.489 39.000 -0.389 0.000 0.997 255 F HN 0.205 nan 8.300 nan 0.000 0.479 256 F N 0.720 120.678 119.950 0.014 0.000 2.416 256 F HA -0.003 4.526 4.527 0.003 0.000 0.296 256 F C 2.229 177.962 175.800 -0.111 0.000 1.099 256 F CA 0.900 58.858 58.000 -0.069 0.000 1.427 256 F CB -0.737 38.288 39.000 0.041 0.000 1.079 256 F HN -0.006 nan 8.300 nan 0.000 0.536 257 E N 0.092 120.326 120.200 0.057 0.000 2.065 257 E HA -0.246 4.106 4.350 0.003 0.000 0.201 257 E C 2.255 178.796 176.600 -0.099 0.000 1.016 257 E CA 1.188 57.579 56.400 -0.016 0.000 0.818 257 E CB -0.141 29.546 29.700 -0.021 0.000 0.749 257 E HN 0.200 nan 8.360 nan 0.000 0.453 258 R N 0.457 120.836 120.500 -0.202 0.000 2.115 258 R HA -0.072 4.270 4.340 0.003 0.000 0.230 258 R C 2.394 178.515 176.300 -0.299 0.000 1.111 258 R CA 0.584 56.521 56.100 -0.271 0.000 0.976 258 R CB -1.002 29.085 30.300 -0.356 0.000 0.870 258 R HN 0.144 nan 8.270 nan 0.000 0.445 259 V N 1.517 121.209 119.914 -0.369 0.000 2.295 259 V HA -0.229 3.892 4.120 0.003 0.000 0.246 259 V C 1.744 177.779 176.094 -0.097 0.000 1.049 259 V CA 1.994 64.143 62.300 -0.251 0.000 1.024 259 V CB -0.512 31.211 31.823 -0.167 0.000 0.648 259 V HN 0.158 nan 8.190 nan 0.000 0.447 260 D N 0.226 120.599 120.400 -0.045 0.000 2.133 260 D HA -0.204 4.438 4.640 0.003 0.000 0.192 260 D C 1.963 178.234 176.300 -0.048 0.000 1.001 260 D CA 1.634 55.620 54.000 -0.023 0.000 0.844 260 D CB -0.322 40.474 40.800 -0.007 0.000 0.944 260 D HN 0.439 nan 8.370 nan 0.000 0.447 261 D N -0.287 120.066 120.400 -0.077 0.000 2.117 261 D HA -0.128 4.514 4.640 0.003 0.000 0.197 261 D C 1.977 178.227 176.300 -0.082 0.000 0.987 261 D CA 1.309 55.261 54.000 -0.080 0.000 0.829 261 D CB -0.275 40.465 40.800 -0.100 0.000 0.961 261 D HN 0.208 nan 8.370 nan 0.000 0.460 262 A N 1.008 123.767 122.820 -0.102 0.000 1.902 262 A HA -0.129 4.193 4.320 0.003 0.000 0.217 262 A C 2.447 179.999 177.584 -0.054 0.000 1.181 262 A CA 0.898 52.878 52.037 -0.095 0.000 0.623 262 A CB -0.806 18.124 19.000 -0.116 0.000 0.818 262 A HN 0.193 nan 8.150 nan 0.000 0.443 263 L N -0.965 120.236 121.223 -0.037 0.000 2.083 263 L HA -0.197 4.145 4.340 0.003 0.000 0.209 263 L C 2.774 179.638 176.870 -0.009 0.000 1.083 263 L CA 1.699 56.533 54.840 -0.011 0.000 0.752 263 L CB -0.529 41.529 42.059 -0.001 0.000 0.899 263 L HN 0.506 nan 8.230 nan 0.000 0.433 264 R N 0.351 120.839 120.500 -0.021 0.000 2.083 264 R HA -0.187 4.155 4.340 0.003 0.000 0.237 264 R C 2.160 178.451 176.300 -0.014 0.000 1.137 264 R CA 1.611 57.699 56.100 -0.019 0.000 0.951 264 R CB -0.062 30.219 30.300 -0.030 0.000 0.851 264 R HN 0.315 nan 8.270 nan 0.000 0.434 265 E N 0.738 120.920 120.200 -0.029 0.000 2.106 265 E HA -0.176 4.176 4.350 0.003 0.000 0.192 265 E C 2.181 178.795 176.600 0.025 0.000 0.984 265 E CA 1.048 57.429 56.400 -0.031 0.000 0.806 265 E CB -0.188 29.466 29.700 -0.077 0.000 0.750 265 E HN 0.437 nan 8.360 nan 0.000 0.458 266 L N 0.386 121.628 121.223 0.032 0.000 2.056 266 L HA -0.123 4.219 4.340 0.003 0.000 0.207 266 L C 2.729 179.664 176.870 0.108 0.000 1.078 266 L CA 1.032 55.929 54.840 0.096 0.000 0.749 266 L CB -0.355 41.742 42.059 0.062 0.000 0.901 266 L HN 0.022 nan 8.230 nan 0.000 0.433 267 R N -0.190 120.342 120.500 0.053 0.000 2.083 267 R HA -0.220 4.122 4.340 0.003 0.000 0.237 267 R C 2.447 178.774 176.300 0.046 0.000 1.137 267 R CA 1.756 57.878 56.100 0.036 0.000 0.951 267 R CB -0.372 29.936 30.300 0.013 0.000 0.851 267 R HN 0.280 nan 8.270 nan 0.000 0.434 268 R N -0.103 120.430 120.500 0.056 0.000 2.075 268 R HA -0.151 4.190 4.340 0.003 0.000 0.232 268 R C 2.109 178.480 176.300 0.117 0.000 1.126 268 R CA 1.414 57.549 56.100 0.057 0.000 0.963 268 R CB -0.330 29.986 30.300 0.028 0.000 0.858 268 R HN 0.124 nan 8.270 nan 0.000 0.435 269 F N 1.257 121.200 119.950 -0.011 0.000 2.171 269 F HA 0.043 4.571 4.527 0.002 0.000 0.300 269 F C 0.860 176.678 175.800 0.030 0.000 1.090 269 F CA 1.065 59.083 58.000 0.030 0.000 1.293 269 F CB -0.357 38.667 39.000 0.039 0.000 1.013 269 F HN 0.217 nan 8.300 nan 0.000 0.486 270 A N 0.484 123.298 122.820 -0.009 0.000 2.362 270 A HA -0.188 4.134 4.320 0.003 0.000 0.290 270 A C -2.195 175.241 177.584 -0.247 0.000 1.441 270 A CA 0.400 52.371 52.037 -0.109 0.000 0.743 270 A CB -2.618 16.316 19.000 -0.110 0.000 1.125 270 A HN 0.347 nan 8.150 nan 0.000 0.378 271 P HA 0.251 nan 4.420 nan 0.000 0.275 271 P C 0.178 177.413 177.300 -0.109 0.000 1.228 271 P CA -0.125 62.906 63.100 -0.115 0.000 0.786 271 P CB 0.682 32.491 31.700 0.182 0.000 0.927 272 D N 0.246 120.564 120.400 -0.137 0.000 2.305 272 D HA 0.159 4.801 4.640 0.003 0.000 0.206 272 D C 0.661 176.753 176.300 -0.347 0.000 0.974 272 D CA 0.777 54.641 54.000 -0.226 0.000 0.871 272 D CB 0.607 41.274 40.800 -0.222 0.000 0.947 272 D HN 0.468 nan 8.370 nan 0.000 0.516 273 A N 0.477 123.188 122.820 -0.182 0.000 2.587 273 A HA 0.589 4.911 4.320 0.003 0.000 0.293 273 A C -1.850 175.747 177.584 0.022 0.000 1.087 273 A CA -0.622 51.353 52.037 -0.105 0.000 0.692 273 A CB 1.920 20.882 19.000 -0.064 0.000 1.291 273 A HN 0.065 nan 8.150 nan 0.000 0.407 274 L N 1.137 122.391 121.223 0.052 0.000 2.385 274 L HA 0.771 5.113 4.340 0.003 0.000 0.273 274 L C -1.354 175.568 176.870 0.087 0.000 0.990 274 L CA -0.414 54.474 54.840 0.080 0.000 0.821 274 L CB 2.070 44.185 42.059 0.094 0.000 1.279 274 L HN 0.468 nan 8.230 nan 0.000 0.412 275 V N 5.774 125.734 119.914 0.077 0.000 2.370 275 V HA 0.448 4.570 4.120 0.003 0.000 0.283 275 V C -0.491 175.649 176.094 0.077 0.000 1.023 275 V CA -0.520 61.826 62.300 0.077 0.000 0.857 275 V CB 1.429 33.292 31.823 0.067 0.000 0.985 275 V HN 0.673 nan 8.190 nan 0.000 0.443 276 L N 4.886 126.150 121.223 0.068 0.000 2.276 276 L HA 0.540 4.882 4.340 0.003 0.000 0.286 276 L C 0.344 177.214 176.870 -0.000 0.000 1.024 276 L CA 0.556 55.422 54.840 0.043 0.000 0.826 276 L CB 1.631 43.717 42.059 0.044 0.000 1.211 276 L HN 0.601 nan 8.230 nan 0.000 0.422 277 S N 5.928 121.631 115.700 0.005 0.000 2.400 277 S HA 0.437 4.909 4.470 0.003 0.000 0.295 277 S C -0.488 174.033 174.600 -0.131 0.000 1.113 277 S CA -0.318 57.852 58.200 -0.049 0.000 1.064 277 S CB 0.191 63.387 63.200 -0.006 0.000 0.990 277 S HN 0.520 nan 8.310 nan 0.000 0.502 278 L N 4.571 125.658 121.223 -0.227 0.000 2.307 278 L HA 0.851 5.193 4.340 0.003 0.000 0.284 278 L C 0.124 176.721 176.870 -0.456 0.000 1.023 278 L CA -0.009 54.589 54.840 -0.403 0.000 0.810 278 L CB 0.999 42.664 42.059 -0.657 0.000 1.231 278 L HN 0.560 nan 8.230 nan 0.000 0.423 279 G N 3.342 111.881 108.800 -0.435 0.000 2.542 279 G HA2 0.470 4.432 3.960 0.003 0.000 0.311 279 G HA3 0.470 4.432 3.960 0.003 0.000 0.311 279 G C -0.615 174.033 174.900 -0.420 0.000 1.298 279 G CA -0.359 44.534 45.100 -0.346 0.000 0.973 279 G HN 0.528 nan 8.290 nan 0.000 0.487 280 F N 0.453 120.355 119.950 -0.080 0.000 2.693 280 F HA 0.148 4.677 4.527 0.003 0.000 0.303 280 F C 1.559 177.427 175.800 0.113 0.000 1.097 280 F CA -0.495 57.478 58.000 -0.046 0.000 1.330 280 F CB 0.756 39.592 39.000 -0.274 0.000 1.067 280 F HN 0.450 nan 8.300 nan 0.000 0.565 281 D N -0.098 120.432 120.400 0.216 0.000 2.324 281 D HA -0.056 4.586 4.640 0.003 0.000 0.235 281 D C 1.676 178.075 176.300 0.164 0.000 1.095 281 D CA 0.531 54.675 54.000 0.239 0.000 0.871 281 D CB -0.892 40.118 40.800 0.350 0.000 0.906 281 D HN 0.317 nan 8.370 nan 0.000 0.522 282 V N -3.602 116.387 119.914 0.125 0.000 3.235 282 V HA 0.170 4.292 4.120 0.003 0.000 0.259 282 V C 1.545 177.606 176.094 -0.056 0.000 1.133 282 V CA 0.261 62.535 62.300 -0.043 0.000 1.128 282 V CB -2.199 29.450 31.823 -0.290 0.000 0.757 282 V HN 0.273 nan 8.190 nan 0.000 0.469 283 Y N 0.413 120.791 120.300 0.129 0.000 2.895 283 Y HA 0.405 4.957 4.550 0.003 0.000 0.334 283 Y C 2.040 177.948 175.900 0.014 0.000 1.261 283 Y CA 0.997 59.167 58.100 0.116 0.000 1.560 283 Y CB -0.849 37.757 38.460 0.243 0.000 1.253 283 Y HN 0.728 nan 8.280 nan 0.000 0.582 284 R N 1.639 122.119 120.500 -0.032 0.000 2.189 284 R HA -0.236 4.106 4.340 0.003 0.000 0.252 284 R C 1.506 177.773 176.300 -0.055 0.000 1.134 284 R CA 2.627 58.700 56.100 -0.045 0.000 0.954 284 R CB -1.447 28.827 30.300 -0.043 0.000 0.890 284 R HN 0.860 nan 8.270 nan 0.000 0.443 285 D N 0.246 120.578 120.400 -0.113 0.000 2.349 285 D HA 0.037 4.678 4.640 0.003 0.000 0.215 285 D C -0.129 176.063 176.300 -0.180 0.000 1.016 285 D CA -0.009 53.870 54.000 -0.202 0.000 0.870 285 D CB -0.357 40.209 40.800 -0.390 0.000 0.917 285 D HN 0.604 nan 8.370 nan 0.000 0.524 286 D N 1.187 121.555 120.400 -0.053 0.000 2.455 286 D HA -0.036 4.606 4.640 0.003 0.000 0.241 286 D C -1.338 175.041 176.300 0.132 0.000 1.138 286 D CA -1.203 52.866 54.000 0.115 0.000 0.877 286 D CB 1.951 42.872 40.800 0.203 0.000 1.187 286 D HN -0.001 nan 8.370 nan 0.000 0.451 287 P HA -0.106 nan 4.420 nan 0.000 0.223 287 P C 0.643 178.033 177.300 0.149 0.000 1.151 287 P CA 0.944 64.125 63.100 0.135 0.000 0.787 287 P CB 0.336 32.112 31.700 0.127 0.000 0.788 288 Q N -0.446 119.484 119.800 0.218 0.000 2.280 288 Q HA 0.140 4.482 4.340 0.003 0.000 0.202 288 Q C 0.492 176.659 176.000 0.279 0.000 0.903 288 Q CA -0.064 55.915 55.803 0.292 0.000 0.948 288 Q CB 0.171 29.143 28.738 0.390 0.000 1.058 288 Q HN 0.085 nan 8.270 nan 0.000 0.493 289 S N 0.485 116.283 115.700 0.162 0.000 2.537 289 S HA 0.129 4.601 4.470 0.003 0.000 0.275 289 S C 0.540 175.135 174.600 -0.009 0.000 1.272 289 S CA -0.193 58.057 58.200 0.082 0.000 1.050 289 S CB 0.688 63.917 63.200 0.048 0.000 0.961 289 S HN 0.176 nan 8.310 nan 0.000 0.496 290 Q N 2.448 122.200 119.800 -0.080 0.000 2.118 290 Q HA 0.318 4.660 4.340 0.003 0.000 0.219 290 Q C -0.795 175.157 176.000 -0.081 0.000 0.794 290 Q CA 0.019 55.728 55.803 -0.156 0.000 1.035 290 Q CB 1.114 29.614 28.738 -0.396 0.000 1.177 290 Q HN 0.447 nan 8.270 nan 0.000 0.478 291 V N -0.121 119.755 119.914 -0.063 0.000 2.971 291 V HA 0.737 4.859 4.120 0.003 0.000 0.309 291 V C -1.310 174.730 176.094 -0.090 0.000 1.130 291 V CA -0.629 61.633 62.300 -0.063 0.000 0.964 291 V CB 2.148 33.940 31.823 -0.052 0.000 1.029 291 V HN 0.079 nan 8.190 nan 0.000 0.427 292 A N 5.401 128.173 122.820 -0.081 0.000 3.260 292 A HA 0.626 4.947 4.320 0.003 0.000 0.268 292 A C -0.252 177.265 177.584 -0.112 0.000 1.491 292 A CA -0.227 51.766 52.037 -0.074 0.000 1.181 292 A CB -0.431 18.547 19.000 -0.037 0.000 1.137 292 A HN 0.829 nan 8.150 nan 0.000 0.642 293 V N 1.475 121.263 119.914 -0.209 0.000 2.607 293 V HA 0.453 4.575 4.120 0.003 0.000 0.289 293 V C 0.973 176.942 176.094 -0.208 0.000 1.053 293 V CA 0.187 62.296 62.300 -0.319 0.000 0.996 293 V CB 1.448 32.849 31.823 -0.704 0.000 0.995 293 V HN 0.787 nan 8.190 nan 0.000 0.476 294 T N 0.047 114.509 114.554 -0.154 0.000 2.948 294 T HA 0.266 4.618 4.350 0.003 0.000 0.285 294 T C 1.093 175.821 174.700 0.046 0.000 1.019 294 T CA -0.083 62.002 62.100 -0.025 0.000 1.013 294 T CB 1.490 70.364 68.868 0.010 0.000 1.117 294 T HN 0.554 nan 8.240 nan 0.000 0.533 295 T N 0.969 115.622 114.554 0.165 0.000 2.720 295 T HA -0.111 4.241 4.350 0.003 0.000 0.268 295 T C 1.380 176.230 174.700 0.250 0.000 1.037 295 T CA 1.595 63.868 62.100 0.289 0.000 1.144 295 T CB -0.532 68.448 68.868 0.186 0.000 0.864 295 T HN 0.663 nan 8.240 nan 0.000 0.444 296 D N 0.883 121.367 120.400 0.139 0.000 2.144 296 D HA -0.026 4.616 4.640 0.003 0.000 0.199 296 D C 2.387 178.756 176.300 0.115 0.000 0.984 296 D CA 1.116 55.179 54.000 0.104 0.000 0.834 296 D CB -0.818 40.010 40.800 0.046 0.000 0.955 296 D HN 0.474 nan 8.370 nan 0.000 0.465 297 G N 0.344 109.200 108.800 0.094 0.000 2.513 297 G HA2 -0.298 3.664 3.960 0.003 0.000 0.219 297 G HA3 -0.298 3.664 3.960 0.003 0.000 0.219 297 G C 1.431 176.451 174.900 0.200 0.000 1.160 297 G CA 0.482 45.668 45.100 0.142 0.000 0.767 297 G HN 0.200 nan 8.290 nan 0.000 0.571 298 F N 1.636 121.741 119.950 0.258 0.000 2.171 298 F HA 0.056 4.585 4.527 0.003 0.000 0.300 298 F C 2.884 178.852 175.800 0.279 0.000 1.090 298 F CA 0.888 59.093 58.000 0.340 0.000 1.293 298 F CB -0.721 38.505 39.000 0.377 0.000 1.013 298 F HN 0.187 nan 8.300 nan 0.000 0.486 299 G N -0.515 108.485 108.800 0.332 0.000 2.421 299 G HA2 -0.287 3.675 3.960 0.003 0.000 0.216 299 G HA3 -0.287 3.675 3.960 0.003 0.000 0.216 299 G C 1.815 176.784 174.900 0.115 0.000 1.171 299 G CA 0.798 45.990 45.100 0.153 0.000 0.775 299 G HN 0.242 nan 8.290 nan 0.000 0.543 300 R N -0.518 120.053 120.500 0.119 0.000 2.081 300 R HA -0.028 4.314 4.340 0.003 0.000 0.235 300 R C 2.471 178.903 176.300 0.221 0.000 1.131 300 R CA 1.360 57.474 56.100 0.023 0.000 0.960 300 R CB -0.354 29.795 30.300 -0.252 0.000 0.856 300 R HN 0.364 nan 8.270 nan 0.000 0.436 301 L N 0.156 121.670 121.223 0.485 0.000 2.027 301 L HA 0.027 4.369 4.340 0.003 0.000 0.206 301 L C 2.159 179.219 176.870 0.315 0.000 1.074 301 L CA 2.327 57.502 54.840 0.558 0.000 0.745 301 L CB -1.059 41.359 42.059 0.599 0.000 0.898 301 L HN 0.259 nan 8.230 nan 0.000 0.433 302 G N -1.486 107.350 108.800 0.059 0.000 2.446 302 G HA2 -0.363 3.599 3.960 0.003 0.000 0.217 302 G HA3 -0.363 3.599 3.960 0.003 0.000 0.217 302 G C 1.693 176.517 174.900 -0.126 0.000 1.168 302 G CA 0.980 45.823 45.100 -0.430 0.000 0.771 302 G HN 0.621 nan 8.290 nan 0.000 0.551 303 H N 0.715 119.710 119.070 -0.126 0.000 2.319 303 H HA -0.034 4.524 4.556 0.003 0.000 0.297 303 H C 2.681 177.951 175.328 -0.098 0.000 1.097 303 H CA 1.690 57.666 56.048 -0.121 0.000 1.285 303 H CB -0.245 29.465 29.762 -0.086 0.000 1.368 303 H HN 0.298 nan 8.280 nan 0.000 0.495 304 L N 0.278 121.572 121.223 0.118 0.000 2.012 304 L HA -0.223 4.119 4.340 0.003 0.000 0.210 304 L C 2.709 179.583 176.870 0.007 0.000 1.073 304 L CA 0.882 55.777 54.840 0.093 0.000 0.748 304 L CB -0.241 41.925 42.059 0.178 0.000 0.891 304 L HN 0.294 nan 8.230 nan 0.000 0.431 305 I N -0.482 120.121 120.570 0.054 0.000 2.406 305 I HA -0.078 4.093 4.170 0.003 0.000 0.249 305 I C 2.660 178.723 176.117 -0.090 0.000 1.122 305 I CA 1.359 62.712 61.300 0.089 0.000 1.431 305 I CB -1.995 36.181 38.000 0.294 0.000 1.087 305 I HN 0.199 nan 8.210 nan 0.000 0.424 306 G N 1.092 109.657 108.800 -0.392 0.000 2.442 306 G HA2 -0.216 3.746 3.960 0.003 0.000 0.219 306 G HA3 -0.216 3.746 3.960 0.003 0.000 0.219 306 G C 1.819 176.392 174.900 -0.545 0.000 1.141 306 G CA 0.953 45.480 45.100 -0.954 0.000 0.763 306 G HN 0.469 nan 8.290 nan 0.000 0.554 307 A N 0.545 123.109 122.820 -0.427 0.000 2.019 307 A HA 0.120 4.441 4.320 0.003 0.000 0.219 307 A C 2.352 179.822 177.584 -0.190 0.000 1.164 307 A CA 1.019 52.858 52.037 -0.330 0.000 0.644 307 A CB -0.313 18.506 19.000 -0.301 0.000 0.805 307 A HN 0.379 nan 8.150 nan 0.000 0.449 308 L N -1.850 119.288 121.223 -0.142 0.000 2.191 308 L HA -0.140 4.202 4.340 0.003 0.000 0.212 308 L C 2.052 178.875 176.870 -0.079 0.000 1.103 308 L CA 0.939 55.733 54.840 -0.077 0.000 0.769 308 L CB -0.906 41.136 42.059 -0.029 0.000 0.908 308 L HN 0.631 nan 8.230 nan 0.000 0.438 309 R N 0.122 120.551 120.500 -0.118 0.000 3.423 309 R HA -0.176 4.166 4.340 0.003 0.000 0.271 309 R C -0.341 175.933 176.300 -0.043 0.000 1.093 309 R CA 1.306 57.350 56.100 -0.094 0.000 0.730 309 R CB -3.249 27.000 30.300 -0.085 0.000 1.190 309 R HN 0.366 nan 8.270 nan 0.000 0.437 310 L N -0.309 120.905 121.223 -0.015 0.000 2.334 310 L HA 0.639 4.981 4.340 0.003 0.000 0.272 310 L C -1.875 175.022 176.870 0.044 0.000 1.020 310 L CA -2.687 52.155 54.840 0.003 0.000 0.812 310 L CB 2.211 44.276 42.059 0.010 0.000 1.264 310 L HN 0.059 nan 8.230 nan 0.000 0.439 311 P HA 0.026 nan 4.420 nan 0.000 0.258 311 P C -1.009 176.348 177.300 0.095 0.000 1.187 311 P CA 0.369 63.506 63.100 0.061 0.000 0.767 311 P CB 0.281 31.987 31.700 0.011 0.000 0.770 312 T N 3.024 117.672 114.554 0.157 0.000 2.928 312 T HA 0.339 4.691 4.350 0.003 0.000 0.296 312 T C -0.502 174.298 174.700 0.167 0.000 1.000 312 T CA -0.415 61.795 62.100 0.183 0.000 0.989 312 T CB 1.120 70.171 68.868 0.306 0.000 1.005 312 T HN -0.095 nan 8.240 nan 0.000 0.442 313 V N 4.818 124.811 119.914 0.133 0.000 2.370 313 V HA 0.463 4.584 4.120 0.003 0.000 0.283 313 V C -0.288 175.873 176.094 0.112 0.000 1.023 313 V CA -0.776 61.600 62.300 0.127 0.000 0.857 313 V CB 1.040 32.923 31.823 0.101 0.000 0.985 313 V HN 0.753 nan 8.190 nan 0.000 0.443 314 I N 5.794 126.444 120.570 0.135 0.000 2.312 314 I HA 0.313 4.484 4.170 0.003 0.000 0.291 314 I C -0.018 176.225 176.117 0.209 0.000 1.031 314 I CA 0.068 61.432 61.300 0.106 0.000 1.293 314 I CB 1.475 39.490 38.000 0.024 0.000 1.403 314 I HN 0.270 nan 8.210 nan 0.000 0.484 315 V N 6.036 126.015 119.914 0.108 0.000 2.370 315 V HA 0.318 4.440 4.120 0.003 0.000 0.283 315 V C 0.103 176.237 176.094 0.068 0.000 1.023 315 V CA -0.800 61.560 62.300 0.100 0.000 0.857 315 V CB 1.486 33.341 31.823 0.053 0.000 0.985 315 V HN 0.667 nan 8.190 nan 0.000 0.443 316 Q N 4.260 124.138 119.800 0.129 0.000 2.314 316 Q HA 0.273 4.615 4.340 0.003 0.000 0.258 316 Q C 0.120 176.122 176.000 0.003 0.000 0.954 316 Q CA 0.545 56.408 55.803 0.100 0.000 0.890 316 Q CB 0.923 29.780 28.738 0.199 0.000 1.210 316 Q HN 0.754 nan 8.270 nan 0.000 0.410 317 E N 2.006 122.152 120.200 -0.089 0.000 4.027 317 E HA 0.419 4.771 4.350 0.003 0.000 0.301 317 E C 0.157 176.722 176.600 -0.058 0.000 0.824 317 E CA -0.126 56.197 56.400 -0.129 0.000 1.453 317 E CB -0.710 28.752 29.700 -0.396 0.000 2.320 317 E HN 0.703 nan 8.360 nan 0.000 0.484 318 G N -0.908 107.855 108.800 -0.061 0.000 2.553 318 G HA2 0.442 4.404 3.960 0.003 0.000 0.278 318 G HA3 0.442 4.404 3.960 0.003 0.000 0.278 318 G C -0.096 174.634 174.900 -0.284 0.000 1.349 318 G CA 0.150 45.161 45.100 -0.148 0.000 1.037 318 G HN 0.548 nan 8.290 nan 0.000 0.508 319 G N -2.367 106.060 108.800 -0.621 0.000 2.781 319 G HA2 0.101 4.063 3.960 0.003 0.000 0.468 319 G HA3 0.101 4.063 3.960 0.003 0.000 0.468 319 G C -0.559 174.071 174.900 -0.450 0.000 1.186 319 G CA -0.251 44.694 45.100 -0.258 0.000 1.220 319 G HN 0.662 nan 8.290 nan 0.000 0.564 320 Y N 0.531 120.944 120.300 0.187 0.000 2.432 320 Y HA 0.308 4.860 4.550 0.003 0.000 0.252 320 Y C 1.390 177.358 175.900 0.113 0.000 1.097 320 Y CA -0.419 57.756 58.100 0.125 0.000 1.250 320 Y CB 0.497 39.035 38.460 0.130 0.000 1.245 320 Y HN 0.699 nan 8.280 nan 0.000 0.522 321 H N 2.767 121.930 119.070 0.154 0.000 3.205 321 H HA 0.094 4.652 4.556 0.003 0.000 0.262 321 H C 1.076 176.421 175.328 0.028 0.000 1.333 321 H CA 0.041 56.142 56.048 0.088 0.000 1.499 321 H CB 0.336 30.149 29.762 0.084 0.000 1.609 321 H HN 0.202 nan 8.280 nan 0.000 0.498 322 I N 4.233 124.695 120.570 -0.181 0.000 2.264 322 I HA -0.243 3.929 4.170 0.003 0.000 0.248 322 I C 2.596 178.606 176.117 -0.178 0.000 1.111 322 I CA 1.641 62.855 61.300 -0.143 0.000 1.382 322 I CB -1.320 36.612 38.000 -0.114 0.000 1.060 322 I HN 0.714 nan 8.210 nan 0.000 0.418 323 E N 0.617 120.627 120.200 -0.317 0.000 2.338 323 E HA -0.141 4.211 4.350 0.003 0.000 0.197 323 E C 1.969 178.546 176.600 -0.037 0.000 1.007 323 E CA 1.227 57.516 56.400 -0.184 0.000 0.849 323 E CB -0.598 28.973 29.700 -0.215 0.000 0.774 323 E HN 0.694 nan 8.360 nan 0.000 0.506 324 S N -1.181 114.551 115.700 0.054 0.000 2.603 324 S HA 0.286 4.758 4.470 0.003 0.000 0.232 324 S C 1.874 176.426 174.600 -0.080 0.000 1.016 324 S CA 0.039 58.286 58.200 0.079 0.000 0.976 324 S CB 0.007 63.346 63.200 0.232 0.000 0.921 324 S HN 0.396 nan 8.310 nan 0.000 0.516 325 L N 1.744 122.877 121.223 -0.149 0.000 2.012 325 L HA -0.118 4.224 4.340 0.003 0.000 0.210 325 L C 3.431 180.073 176.870 -0.380 0.000 1.073 325 L CA 2.200 56.829 54.840 -0.352 0.000 0.748 325 L CB -1.275 40.618 42.059 -0.277 0.000 0.891 325 L HN 0.645 nan 8.230 nan 0.000 0.431 326 E N 0.403 120.477 120.200 -0.210 0.000 2.033 326 E HA -0.291 4.061 4.350 0.003 0.000 0.199 326 E C 2.221 178.744 176.600 -0.129 0.000 1.011 326 E CA 1.969 58.279 56.400 -0.149 0.000 0.815 326 E CB -1.014 28.636 29.700 -0.083 0.000 0.755 326 E HN 0.595 nan 8.360 nan 0.000 0.451 327 A N 1.183 123.948 122.820 -0.091 0.000 1.877 327 A HA -0.211 4.111 4.320 0.003 0.000 0.216 327 A C 2.201 179.763 177.584 -0.037 0.000 1.186 327 A CA 1.873 53.890 52.037 -0.033 0.000 0.620 327 A CB -0.409 18.593 19.000 0.003 0.000 0.822 327 A HN 0.484 nan 8.150 nan 0.000 0.443 328 N N 0.399 119.019 118.700 -0.134 0.000 2.166 328 N HA -0.089 4.653 4.740 0.003 0.000 0.186 328 N C 1.825 177.147 175.510 -0.313 0.000 1.019 328 N CA 1.512 54.445 53.050 -0.195 0.000 0.856 328 N CB -0.525 37.746 38.487 -0.360 0.000 0.993 328 N HN 0.478 nan 8.380 nan 0.000 0.426 329 A N 1.165 123.699 122.820 -0.478 0.000 1.968 329 A HA -0.052 4.270 4.320 0.003 0.000 0.217 329 A C 2.516 180.227 177.584 0.213 0.000 1.169 329 A CA 1.940 53.855 52.037 -0.204 0.000 0.638 329 A CB -0.657 18.170 19.000 -0.287 0.000 0.812 329 A HN 0.390 nan 8.150 nan 0.000 0.446 330 R N -0.440 120.123 120.500 0.105 0.000 2.073 330 R HA -0.044 4.297 4.340 0.003 0.000 0.229 330 R C 2.557 178.982 176.300 0.208 0.000 1.120 330 R CA 2.113 58.309 56.100 0.160 0.000 0.967 330 R CB -1.661 28.685 30.300 0.077 0.000 0.862 330 R HN 0.629 nan 8.270 nan 0.000 0.436 331 S N -0.579 115.233 115.700 0.187 0.000 2.382 331 S HA -0.117 4.355 4.470 0.003 0.000 0.228 331 S C 1.822 176.570 174.600 0.247 0.000 1.027 331 S CA 1.542 59.865 58.200 0.206 0.000 0.991 331 S CB -0.503 62.837 63.200 0.234 0.000 0.823 331 S HN 0.625 nan 8.310 nan 0.000 0.469 332 F N 1.195 121.253 119.950 0.179 0.000 2.051 332 F HA 0.022 4.551 4.527 0.003 0.000 0.296 332 F C 1.611 177.415 175.800 0.007 0.000 1.122 332 F CA 1.658 59.720 58.000 0.104 0.000 1.201 332 F CB -0.676 38.285 39.000 -0.066 0.000 0.978 332 F HN 0.255 nan 8.300 nan 0.000 0.472 333 F N 0.881 120.933 119.950 0.170 0.000 2.293 333 F HA 0.025 4.554 4.527 0.003 0.000 0.300 333 F C 2.587 178.411 175.800 0.040 0.000 1.086 333 F CA 1.165 59.205 58.000 0.065 0.000 1.375 333 F CB -1.322 37.735 39.000 0.094 0.000 1.045 333 F HN 0.106 nan 8.300 nan 0.000 0.516 334 G N -0.039 108.877 108.800 0.194 0.000 2.453 334 G HA2 -0.188 3.774 3.960 0.003 0.000 0.215 334 G HA3 -0.188 3.774 3.960 0.003 0.000 0.215 334 G C 2.112 177.054 174.900 0.070 0.000 1.201 334 G CA 0.812 45.987 45.100 0.126 0.000 0.784 334 G HN 0.464 nan 8.290 nan 0.000 0.545 335 G N 0.481 109.292 108.800 0.018 0.000 2.505 335 G HA2 -0.167 3.795 3.960 0.003 0.000 0.220 335 G HA3 -0.167 3.795 3.960 0.003 0.000 0.220 335 G C 0.875 175.743 174.900 -0.055 0.000 1.145 335 G CA 0.564 45.665 45.100 0.002 0.000 0.761 335 G HN 0.341 nan 8.290 nan 0.000 0.571 336 F N 0.000 119.762 119.950 -0.314 0.000 2.286 336 F HA 0.000 4.529 4.527 0.003 0.000 0.279 336 F CA 0.000 57.821 58.000 -0.298 0.000 1.383 336 F CB 0.000 38.755 39.000 -0.408 0.000 1.145 336 F HN 0.000 nan 8.300 nan 0.000 0.574