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 1t0f_1_A DATA FIRST_RESID 5 DATA SEQUENCE NSSFSEVQIA RRIKEGRGQG HGKDYIPWLT VQEVPSSGRS HRIYSHKTGR DATA SEQUENCE VHHLLSDLEL AVFLSLEWES SVLDIREQFP LLPSDTRQIA IDSGIKHPVI DATA SEQUENCE RGVDQVMSTD FLVDCKDGPF EQFAIQVKPA AALQDERTLE KLELERRYWQ DATA SEQUENCE QKQIPWFIFT DKEINPVVKE NIEWLYSVKT EEVSAELLAQ LSPLAHILQE DATA SEQUENCE KGDENIINVC KQVDIAYDLE LGKTLSEIRA LTANGFIKFN IYKSFRANKC DATA SEQUENCE ADLCISQVVN MEEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.473 175.510 -0.061 0.000 1.280 5 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 5 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 6 S N -1.697 113.926 115.700 -0.128 0.000 2.528 6 S HA 0.147 4.617 4.470 -0.001 0.000 0.219 6 S C 0.375 174.674 174.600 -0.503 0.000 0.985 6 S CA 0.277 58.316 58.200 -0.267 0.000 0.914 6 S CB -0.768 62.322 63.200 -0.183 0.000 0.776 6 S HN 0.887 nan 8.310 nan 0.000 0.526 7 S N 0.804 116.318 115.700 -0.311 0.000 2.562 7 S HA 0.678 5.148 4.470 -0.001 0.000 0.275 7 S C -0.615 173.885 174.600 -0.167 0.000 1.281 7 S CA -0.838 57.196 58.200 -0.278 0.000 1.045 7 S CB 0.198 63.342 63.200 -0.095 0.000 0.962 7 S HN 0.333 nan 8.310 nan 0.000 0.503 8 F N 0.958 120.922 119.950 0.023 0.000 2.538 8 F HA 0.547 5.074 4.527 -0.001 0.000 0.325 8 F C 1.069 176.881 175.800 0.020 0.000 1.066 8 F CA -1.142 56.862 58.000 0.008 0.000 0.946 8 F CB 2.327 41.340 39.000 0.021 0.000 1.199 8 F HN 0.835 nan 8.300 nan 0.000 0.473 9 S N 0.122 115.954 115.700 0.220 0.000 2.707 9 S HA 0.237 4.706 4.470 -0.001 0.000 0.276 9 S C 0.724 175.384 174.600 0.100 0.000 1.179 9 S CA -0.779 57.490 58.200 0.115 0.000 0.992 9 S CB 1.428 64.665 63.200 0.063 0.000 1.030 9 S HN 0.634 nan 8.310 nan 0.000 0.554 10 E N 0.401 120.640 120.200 0.064 0.000 2.118 10 E HA -0.125 4.224 4.350 -0.001 0.000 0.195 10 E C 2.180 178.797 176.600 0.029 0.000 0.992 10 E CA 1.555 57.985 56.400 0.051 0.000 0.804 10 E CB -0.756 28.962 29.700 0.030 0.000 0.741 10 E HN 0.675 nan 8.360 nan 0.000 0.458 11 V N -1.019 118.900 119.914 0.008 0.000 2.453 11 V HA -0.204 3.916 4.120 -0.001 0.000 0.247 11 V C 2.164 178.224 176.094 -0.056 0.000 1.048 11 V CA 1.404 63.693 62.300 -0.020 0.000 1.049 11 V CB -0.735 31.073 31.823 -0.025 0.000 0.672 11 V HN 0.078 nan 8.190 nan 0.000 0.457 12 Q N 0.147 119.904 119.800 -0.071 0.000 2.084 12 Q HA -0.058 4.282 4.340 -0.001 0.000 0.202 12 Q C 2.323 178.167 176.000 -0.259 0.000 0.978 12 Q CA 2.278 57.958 55.803 -0.204 0.000 0.844 12 Q CB -0.284 28.323 28.738 -0.218 0.000 0.898 12 Q HN 0.682 nan 8.270 nan 0.000 0.426 13 I N 0.438 120.974 120.570 -0.057 0.000 2.142 13 I HA -0.275 3.895 4.170 -0.001 0.000 0.240 13 I C 2.451 178.625 176.117 0.094 0.000 1.078 13 I CA 0.987 62.354 61.300 0.112 0.000 1.343 13 I CB -0.464 37.683 38.000 0.245 0.000 1.046 13 I HN 0.159 nan 8.210 nan 0.000 0.405 14 A N 0.862 123.706 122.820 0.040 0.000 1.908 14 A HA -0.264 4.056 4.320 -0.001 0.000 0.218 14 A C 2.460 180.035 177.584 -0.015 0.000 1.181 14 A CA 1.761 53.811 52.037 0.022 0.000 0.627 14 A CB -0.667 18.335 19.000 0.003 0.000 0.818 14 A HN 0.347 nan 8.150 nan 0.000 0.445 15 R N 0.115 120.572 120.500 -0.071 0.000 2.081 15 R HA -0.084 4.256 4.340 -0.001 0.000 0.235 15 R C 2.131 178.345 176.300 -0.144 0.000 1.131 15 R CA 1.713 57.748 56.100 -0.110 0.000 0.960 15 R CB -0.462 29.750 30.300 -0.147 0.000 0.856 15 R HN 0.587 nan 8.270 nan 0.000 0.436 16 R N 0.002 120.369 120.500 -0.222 0.000 2.115 16 R HA 0.017 4.356 4.340 -0.001 0.000 0.230 16 R C 2.436 178.715 176.300 -0.035 0.000 1.111 16 R CA 1.378 57.295 56.100 -0.304 0.000 0.976 16 R CB -0.239 29.580 30.300 -0.802 0.000 0.870 16 R HN 0.284 nan 8.270 nan 0.000 0.445 17 I N 0.909 121.550 120.570 0.118 0.000 2.315 17 I HA -0.258 3.912 4.170 -0.001 0.000 0.248 17 I C 2.220 178.364 176.117 0.045 0.000 1.117 17 I CA 1.262 62.653 61.300 0.152 0.000 1.404 17 I CB -0.208 37.864 38.000 0.120 0.000 1.071 17 I HN 0.114 nan 8.210 nan 0.000 0.419 18 K N 1.176 121.578 120.400 0.003 0.000 2.026 18 K HA -0.190 4.129 4.320 -0.001 0.000 0.208 18 K C 1.633 178.217 176.600 -0.027 0.000 1.048 18 K CA 1.610 57.888 56.287 -0.015 0.000 0.929 18 K CB -0.244 32.239 32.500 -0.029 0.000 0.713 18 K HN 0.523 nan 8.250 nan 0.000 0.439 19 E N 0.285 120.453 120.200 -0.052 0.000 2.526 19 E HA 0.001 4.351 4.350 -0.001 0.000 0.198 19 E C 0.588 177.156 176.600 -0.053 0.000 1.091 19 E CA 0.429 56.790 56.400 -0.065 0.000 0.880 19 E CB -0.305 29.331 29.700 -0.107 0.000 0.873 19 E HN 0.306 nan 8.360 nan 0.000 0.527 20 G N 2.007 110.794 108.800 -0.022 0.000 2.273 20 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.280 20 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.280 20 G C -0.098 174.787 174.900 -0.024 0.000 1.047 20 G CA 0.230 45.326 45.100 -0.007 0.000 0.869 20 G HN 0.292 nan 8.290 nan 0.000 0.502 21 R N -0.703 119.795 120.500 -0.003 0.000 2.537 21 R HA 0.436 4.775 4.340 -0.001 0.000 0.280 21 R C 1.600 177.938 176.300 0.064 0.000 1.058 21 R CA 1.078 57.168 56.100 -0.017 0.000 1.057 21 R CB 0.621 30.911 30.300 -0.018 0.000 0.973 21 R HN 1.247 nan 8.270 nan 0.000 0.438 22 G N 1.523 110.265 108.800 -0.097 0.000 2.217 22 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.246 22 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.246 22 G C 0.090 175.053 174.900 0.104 0.000 0.990 22 G CA -0.169 44.914 45.100 -0.029 0.000 0.627 22 G HN 0.557 nan 8.290 nan 0.000 0.522 23 Q N -0.172 119.650 119.800 0.037 0.000 2.204 23 Q HA 0.578 4.917 4.340 -0.001 0.000 0.254 23 Q C 0.600 176.687 176.000 0.146 0.000 0.981 23 Q CA -0.064 55.803 55.803 0.107 0.000 0.897 23 Q CB 1.830 30.604 28.738 0.059 0.000 1.273 23 Q HN 1.650 nan 8.270 nan 0.000 0.464 24 G N 0.551 109.422 108.800 0.118 0.000 2.707 24 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.686 24 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.686 24 G C -1.351 173.555 174.900 0.010 0.000 1.315 24 G CA -0.898 44.283 45.100 0.136 0.000 0.832 24 G HN 0.634 nan 8.290 nan 0.000 0.573 25 H N -0.299 118.905 119.070 0.223 0.000 2.865 25 H HA 0.614 5.170 4.556 -0.001 0.000 0.372 25 H C 1.084 176.500 175.328 0.146 0.000 1.173 25 H CA 0.487 56.631 56.048 0.160 0.000 1.147 25 H CB 1.328 31.149 29.762 0.099 0.000 1.805 25 H HN 2.131 nan 8.280 nan 0.000 0.553 26 G N 1.472 110.409 108.800 0.229 0.000 2.651 26 G HA2 -0.451 3.508 3.960 -0.001 0.000 0.315 26 G HA3 -0.451 3.508 3.960 -0.001 0.000 0.315 26 G C 1.156 176.160 174.900 0.172 0.000 1.258 26 G CA 1.169 46.372 45.100 0.171 0.000 1.002 26 G HN 0.655 nan 8.290 nan 0.000 0.551 27 K N 0.565 121.050 120.400 0.142 0.000 2.360 27 K HA -0.022 4.297 4.320 -0.001 0.000 0.201 27 K C 1.661 178.336 176.600 0.125 0.000 1.046 27 K CA 1.819 58.180 56.287 0.123 0.000 0.945 27 K CB -0.101 32.464 32.500 0.109 0.000 0.750 27 K HN 0.464 nan 8.250 nan 0.000 0.464 28 D N -0.618 119.871 120.400 0.148 0.000 2.349 28 D HA -0.103 4.537 4.640 -0.001 0.000 0.215 28 D C -0.097 176.289 176.300 0.143 0.000 1.016 28 D CA 0.195 54.274 54.000 0.131 0.000 0.870 28 D CB 0.036 40.918 40.800 0.136 0.000 0.917 28 D HN 0.179 nan 8.370 nan 0.000 0.524 29 Y N 1.604 121.935 120.300 0.052 0.000 2.411 29 Y HA 0.224 4.774 4.550 -0.000 0.000 0.333 29 Y C -0.093 175.826 175.900 0.033 0.000 1.186 29 Y CA 0.012 58.138 58.100 0.043 0.000 1.381 29 Y CB 0.416 38.912 38.460 0.060 0.000 1.273 29 Y HN -0.222 nan 8.280 nan 0.000 0.546 30 I N 8.636 128.741 120.570 -0.776 0.000 2.447 30 I HA 0.299 4.468 4.170 -0.001 0.000 0.287 30 I C -2.378 173.169 176.117 -0.950 0.000 1.023 30 I CA -2.335 58.604 61.300 -0.602 0.000 1.083 30 I CB 2.127 39.938 38.000 -0.315 0.000 1.245 30 I HN 0.499 nan 8.210 nan 0.000 0.434 31 P HA -0.096 nan 4.420 nan 0.000 0.272 31 P C 0.424 177.660 177.300 -0.105 0.000 1.223 31 P CA -0.048 62.921 63.100 -0.219 0.000 0.784 31 P CB 1.249 32.976 31.700 0.044 0.000 0.923 32 W N 3.999 125.234 121.300 -0.108 0.000 2.381 32 W HA -0.035 4.625 4.660 -0.001 0.000 0.301 32 W C -0.381 176.132 176.519 -0.010 0.000 1.205 32 W CA 0.733 58.034 57.345 -0.074 0.000 1.285 32 W CB -0.009 29.431 29.460 -0.033 0.000 1.133 32 W HN 0.194 nan 8.180 nan 0.000 0.521 33 L N 1.628 122.874 121.223 0.038 0.000 2.331 33 L HA 0.334 4.673 4.340 -0.001 0.000 0.275 33 L C 0.609 177.405 176.870 -0.124 0.000 1.022 33 L CA -0.435 54.382 54.840 -0.039 0.000 0.812 33 L CB 1.776 43.879 42.059 0.075 0.000 1.257 33 L HN -0.250 nan 8.230 nan 0.000 0.435 34 T N -2.530 111.925 114.554 -0.164 0.000 2.910 34 T HA 0.309 4.659 4.350 -0.001 0.000 0.287 34 T C 1.024 175.738 174.700 0.022 0.000 1.050 34 T CA -0.356 61.575 62.100 -0.281 0.000 1.011 34 T CB 1.587 70.202 68.868 -0.421 0.000 1.195 34 T HN 0.388 nan 8.240 nan 0.000 0.540 35 V N -0.715 119.360 119.914 0.268 0.000 2.982 35 V HA -0.109 4.010 4.120 -0.001 0.000 0.265 35 V C 2.147 178.277 176.094 0.061 0.000 1.122 35 V CA 1.095 63.488 62.300 0.154 0.000 1.143 35 V CB -1.324 30.583 31.823 0.140 0.000 0.726 35 V HN 0.743 nan 8.190 nan 0.000 0.507 36 Q N 0.917 120.743 119.800 0.044 0.000 2.230 36 Q HA -0.098 4.241 4.340 -0.001 0.000 0.202 36 Q C 1.699 177.708 176.000 0.014 0.000 0.963 36 Q CA 1.403 57.217 55.803 0.018 0.000 0.866 36 Q CB -0.156 28.583 28.738 0.002 0.000 0.931 36 Q HN 0.765 nan 8.270 nan 0.000 0.452 37 E N 0.101 120.309 120.200 0.013 0.000 2.403 37 E HA 0.065 4.414 4.350 -0.001 0.000 0.188 37 E C -0.222 176.363 176.600 -0.025 0.000 1.056 37 E CA -0.158 56.236 56.400 -0.010 0.000 0.892 37 E CB 0.460 30.148 29.700 -0.021 0.000 1.049 37 E HN -0.046 nan 8.360 nan 0.000 0.465 38 V N 2.889 122.796 119.914 -0.010 0.000 2.585 38 V HA 0.114 4.234 4.120 -0.001 0.000 0.296 38 V C -2.070 174.011 176.094 -0.023 0.000 1.035 38 V CA -1.757 60.533 62.300 -0.015 0.000 1.084 38 V CB 0.643 32.454 31.823 -0.020 0.000 0.953 38 V HN 0.146 nan 8.190 nan 0.000 0.483 39 P HA 0.120 nan 4.420 nan 0.000 0.271 39 P C 0.702 177.991 177.300 -0.019 0.000 1.216 39 P CA 0.054 63.140 63.100 -0.022 0.000 0.776 39 P CB 1.046 32.736 31.700 -0.017 0.000 0.881 40 S N 0.768 116.457 115.700 -0.018 0.000 2.528 40 S HA -0.143 4.327 4.470 -0.001 0.000 0.244 40 S C 1.476 176.069 174.600 -0.012 0.000 0.982 40 S CA 1.083 59.274 58.200 -0.015 0.000 0.953 40 S CB -1.076 62.117 63.200 -0.013 0.000 0.754 40 S HN 0.611 nan 8.310 nan 0.000 0.529 41 S N -0.142 115.553 115.700 -0.009 0.000 2.577 41 S HA 0.550 5.020 4.470 -0.001 0.000 0.219 41 S C 0.698 175.297 174.600 -0.002 0.000 0.962 41 S CA -0.109 58.089 58.200 -0.003 0.000 0.921 41 S CB 0.112 63.312 63.200 0.001 0.000 0.789 41 S HN 0.711 nan 8.310 nan 0.000 0.497 42 G N 0.459 109.254 108.800 -0.009 0.000 2.921 42 G HA2 0.644 4.604 3.960 -0.001 0.000 0.291 42 G HA3 0.644 4.604 3.960 -0.001 0.000 0.291 42 G C -1.685 173.193 174.900 -0.037 0.000 1.370 42 G CA -1.216 43.878 45.100 -0.011 0.000 0.847 42 G HN 0.355 nan 8.290 nan 0.000 0.532 43 R N -0.411 120.054 120.500 -0.057 0.000 2.562 43 R HA 0.622 4.961 4.340 -0.001 0.000 0.298 43 R C 0.004 176.150 176.300 -0.256 0.000 0.961 43 R CA -0.373 55.638 56.100 -0.149 0.000 0.881 43 R CB 1.697 31.905 30.300 -0.154 0.000 1.159 43 R HN 0.740 nan 8.270 nan 0.000 0.450 44 S N 2.502 118.014 115.700 -0.313 0.000 2.690 44 S HA 0.554 5.024 4.470 -0.001 0.000 0.291 44 S C -0.734 173.531 174.600 -0.557 0.000 1.138 44 S CA -0.697 57.330 58.200 -0.288 0.000 1.013 44 S CB 1.461 64.593 63.200 -0.113 0.000 1.053 44 S HN 0.697 nan 8.310 nan 0.000 0.539 45 H N 0.423 119.458 119.070 -0.058 0.000 2.894 45 H HA 0.472 5.028 4.556 -0.001 0.000 0.367 45 H C -0.761 174.489 175.328 -0.130 0.000 1.144 45 H CA -0.755 55.241 56.048 -0.087 0.000 1.180 45 H CB 1.622 31.300 29.762 -0.140 0.000 1.758 45 H HN 0.468 nan 8.280 nan 0.000 0.541 46 R N 2.206 122.697 120.500 -0.016 0.000 2.360 46 R HA 0.475 4.814 4.340 -0.001 0.000 0.318 46 R C -0.615 175.633 176.300 -0.086 0.000 0.950 46 R CA -0.580 55.435 56.100 -0.142 0.000 0.837 46 R CB 1.820 32.024 30.300 -0.160 0.000 1.165 46 R HN 0.641 nan 8.270 nan 0.000 0.458 47 I N 2.367 122.848 120.570 -0.148 0.000 2.619 47 I HA 0.289 4.459 4.170 -0.001 0.000 0.292 47 I C -1.121 174.966 176.117 -0.050 0.000 1.100 47 I CA -1.146 60.080 61.300 -0.123 0.000 1.043 47 I CB 1.958 39.839 38.000 -0.198 0.000 1.239 47 I HN 0.514 nan 8.210 nan 0.000 0.420 48 Y N 6.380 126.582 120.300 -0.162 0.000 2.346 48 Y HA 0.406 4.956 4.550 -0.001 0.000 0.330 48 Y C -0.019 176.000 175.900 0.198 0.000 1.178 48 Y CA 0.342 58.405 58.100 -0.062 0.000 1.331 48 Y CB 1.096 39.290 38.460 -0.442 0.000 1.253 48 Y HN 0.518 nan 8.280 nan 0.000 0.529 49 S N 4.683 120.154 115.700 -0.382 0.000 2.473 49 S HA 0.310 4.780 4.470 -0.001 0.000 0.307 49 S C 0.221 174.636 174.600 -0.308 0.000 1.094 49 S CA -0.582 57.577 58.200 -0.069 0.000 1.070 49 S CB 0.456 63.813 63.200 0.262 0.000 1.019 49 S HN 0.941 nan 8.310 nan 0.000 0.480 50 H N 3.202 122.164 119.070 -0.179 0.000 2.428 50 H HA 0.058 4.614 4.556 -0.001 0.000 0.296 50 H C 1.505 176.812 175.328 -0.034 0.000 1.062 50 H CA 0.838 56.860 56.048 -0.043 0.000 1.350 50 H CB 0.354 30.161 29.762 0.074 0.000 1.403 50 H HN 0.571 nan 8.280 nan 0.000 0.533 51 K N 0.274 120.723 120.400 0.081 0.000 2.097 51 K HA -0.078 4.241 4.320 -0.001 0.000 0.205 51 K C 2.251 178.893 176.600 0.069 0.000 1.050 51 K CA 1.781 58.095 56.287 0.045 0.000 0.938 51 K CB 0.092 32.581 32.500 -0.017 0.000 0.718 51 K HN 0.324 nan 8.250 nan 0.000 0.442 52 T N -4.025 110.592 114.554 0.105 0.000 3.015 52 T HA 0.197 4.546 4.350 -0.001 0.000 0.250 52 T C 1.465 176.214 174.700 0.082 0.000 1.057 52 T CA 0.505 62.685 62.100 0.133 0.000 1.066 52 T CB 0.686 69.705 68.868 0.253 0.000 0.959 52 T HN 0.305 nan 8.240 nan 0.000 0.488 53 G N 1.824 110.618 108.800 -0.010 0.000 2.184 53 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.264 53 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.264 53 G C 0.191 175.132 174.900 0.069 0.000 0.975 53 G CA 0.174 45.285 45.100 0.017 0.000 0.642 53 G HN 0.704 nan 8.290 nan 0.000 0.536 54 R N -0.893 119.605 120.500 -0.003 0.000 2.674 54 R HA 0.629 4.969 4.340 -0.001 0.000 0.266 54 R C -0.313 176.012 176.300 0.042 0.000 1.016 54 R CA -0.791 55.319 56.100 0.017 0.000 1.062 54 R CB 1.772 31.990 30.300 -0.137 0.000 1.142 54 R HN 0.050 nan 8.270 nan 0.000 0.517 55 V N 3.155 123.113 119.914 0.073 0.000 2.348 55 V HA 0.156 4.276 4.120 -0.001 0.000 0.270 55 V C 0.201 176.260 176.094 -0.059 0.000 1.037 55 V CA -0.352 61.993 62.300 0.074 0.000 0.872 55 V CB 0.630 32.493 31.823 0.066 0.000 1.002 55 V HN 0.591 nan 8.190 nan 0.000 0.464 56 H N 3.977 122.971 119.070 -0.126 0.000 2.547 56 H HA 0.402 4.957 4.556 -0.001 0.000 0.362 56 H C -0.550 174.647 175.328 -0.218 0.000 1.181 56 H CA -0.358 55.626 56.048 -0.108 0.000 1.376 56 H CB 1.183 30.792 29.762 -0.256 0.000 1.488 56 H HN 0.591 nan 8.280 nan 0.000 0.583 57 H N 2.457 121.564 119.070 0.062 0.000 2.638 57 H HA 0.260 4.816 4.556 -0.001 0.000 0.303 57 H C -0.339 175.001 175.328 0.020 0.000 1.034 57 H CA -0.366 55.696 56.048 0.023 0.000 1.225 57 H CB 0.951 30.723 29.762 0.015 0.000 1.394 57 H HN 0.258 nan 8.280 nan 0.000 0.477 58 L N 4.156 125.423 121.223 0.073 0.000 2.322 58 L HA 0.185 4.525 4.340 -0.001 0.000 0.281 58 L C 0.332 177.250 176.870 0.080 0.000 1.014 58 L CA -0.852 54.034 54.840 0.077 0.000 0.815 58 L CB 1.914 44.019 42.059 0.077 0.000 1.247 58 L HN 0.383 nan 8.230 nan 0.000 0.421 59 L N 2.009 123.268 121.223 0.060 0.000 2.653 59 L HA 0.229 4.569 4.340 -0.001 0.000 0.231 59 L C 0.499 177.392 176.870 0.039 0.000 1.153 59 L CA 0.395 55.257 54.840 0.037 0.000 0.933 59 L CB -0.349 41.725 42.059 0.025 0.000 1.175 59 L HN 0.757 nan 8.230 nan 0.000 0.473 60 S N -4.576 111.178 115.700 0.089 0.000 2.595 60 S HA 0.300 4.769 4.470 -0.001 0.000 0.270 60 S C -0.010 174.691 174.600 0.168 0.000 1.145 60 S CA -0.781 57.476 58.200 0.095 0.000 0.825 60 S CB 0.895 64.139 63.200 0.075 0.000 1.107 60 S HN -0.082 nan 8.310 nan 0.000 0.461 61 D N 0.381 120.870 120.400 0.147 0.000 2.178 61 D HA -0.019 4.621 4.640 -0.001 0.000 0.202 61 D C 1.751 178.068 176.300 0.028 0.000 0.974 61 D CA 0.856 54.915 54.000 0.098 0.000 0.841 61 D CB -0.234 40.615 40.800 0.082 0.000 0.953 61 D HN 0.357 nan 8.370 nan 0.000 0.478 62 L N 1.256 122.519 121.223 0.067 0.000 2.056 62 L HA -0.088 4.252 4.340 -0.001 0.000 0.207 62 L C 1.838 178.776 176.870 0.113 0.000 1.078 62 L CA 1.706 56.592 54.840 0.077 0.000 0.749 62 L CB -0.490 41.625 42.059 0.094 0.000 0.901 62 L HN -0.059 nan 8.230 nan 0.000 0.433 63 E N -0.918 119.379 120.200 0.161 0.000 2.106 63 E HA -0.235 4.115 4.350 -0.001 0.000 0.192 63 E C 2.092 178.858 176.600 0.276 0.000 0.984 63 E CA 1.207 57.786 56.400 0.298 0.000 0.806 63 E CB -0.235 29.596 29.700 0.219 0.000 0.750 63 E HN 0.401 nan 8.360 nan 0.000 0.458 64 L N 0.969 122.245 121.223 0.088 0.000 2.017 64 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 64 L C 2.190 179.031 176.870 -0.047 0.000 1.073 64 L CA 2.099 56.896 54.840 -0.071 0.000 0.745 64 L CB -0.623 41.142 42.059 -0.491 0.000 0.894 64 L HN 0.025 nan 8.230 nan 0.000 0.432 65 A N -1.077 121.701 122.820 -0.071 0.000 1.902 65 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 65 A C 2.249 179.753 177.584 -0.133 0.000 1.181 65 A CA 2.092 54.074 52.037 -0.093 0.000 0.623 65 A CB -1.130 17.834 19.000 -0.060 0.000 0.818 65 A HN 0.333 nan 8.150 nan 0.000 0.443 66 V N -1.234 118.602 119.914 -0.130 0.000 2.358 66 V HA -0.213 3.907 4.120 -0.001 0.000 0.246 66 V C 2.261 178.064 176.094 -0.484 0.000 1.047 66 V CA 1.983 64.069 62.300 -0.358 0.000 1.035 66 V CB -0.979 30.605 31.823 -0.399 0.000 0.658 66 V HN 0.643 nan 8.190 nan 0.000 0.452 67 F N 0.687 120.369 119.950 -0.445 0.000 2.069 67 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 67 F C 2.061 177.685 175.800 -0.294 0.000 1.113 67 F CA 1.780 59.535 58.000 -0.408 0.000 1.214 67 F CB -0.313 38.609 39.000 -0.130 0.000 0.978 67 F HN 0.023 nan 8.300 nan 0.000 0.474 68 L N -0.413 120.687 121.223 -0.205 0.000 2.079 68 L HA -0.245 4.095 4.340 -0.001 0.000 0.210 68 L C 2.502 179.179 176.870 -0.322 0.000 1.081 68 L CA 1.472 56.157 54.840 -0.260 0.000 0.752 68 L CB -0.949 41.048 42.059 -0.103 0.000 0.896 68 L HN 0.130 nan 8.230 nan 0.000 0.433 69 S N -0.005 115.509 115.700 -0.310 0.000 2.383 69 S HA -0.094 4.376 4.470 -0.001 0.000 0.227 69 S C 1.971 176.492 174.600 -0.132 0.000 1.026 69 S CA 1.085 59.153 58.200 -0.220 0.000 0.981 69 S CB -0.227 62.842 63.200 -0.219 0.000 0.818 69 S HN 0.288 nan 8.310 nan 0.000 0.472 70 L N 1.002 122.022 121.223 -0.338 0.000 2.056 70 L HA -0.065 4.274 4.340 -0.001 0.000 0.207 70 L C 2.649 179.326 176.870 -0.323 0.000 1.078 70 L CA 1.270 55.916 54.840 -0.324 0.000 0.749 70 L CB -0.461 41.300 42.059 -0.496 0.000 0.901 70 L HN 0.248 nan 8.230 nan 0.000 0.433 71 E N -0.363 119.513 120.200 -0.541 0.000 2.265 71 E HA -0.274 4.076 4.350 -0.001 0.000 0.196 71 E C 1.912 178.372 176.600 -0.233 0.000 0.996 71 E CA 1.034 57.138 56.400 -0.493 0.000 0.832 71 E CB -0.241 28.995 29.700 -0.774 0.000 0.756 71 E HN 0.456 nan 8.360 nan 0.000 0.491 72 W N 1.411 122.528 121.300 -0.305 0.000 2.476 72 W HA 0.059 4.718 4.660 -0.001 0.000 0.281 72 W C 0.046 176.495 176.519 -0.117 0.000 1.230 72 W CA 0.446 57.678 57.345 -0.189 0.000 1.287 72 W CB 0.295 29.672 29.460 -0.137 0.000 1.108 72 W HN -0.177 nan 8.180 nan 0.000 0.567 73 E N 1.044 121.211 120.200 -0.055 0.000 2.351 73 E HA -0.064 4.286 4.350 -0.001 0.000 0.266 73 E C 1.635 178.061 176.600 -0.291 0.000 1.031 73 E CA 0.786 57.060 56.400 -0.211 0.000 0.911 73 E CB 1.114 30.816 29.700 0.002 0.000 0.986 73 E HN 0.295 nan 8.360 nan 0.000 0.446 74 S N 2.103 117.578 115.700 -0.376 0.000 2.399 74 S HA -0.202 4.267 4.470 -0.001 0.000 0.231 74 S C 1.790 176.299 174.600 -0.152 0.000 1.022 74 S CA 1.414 59.457 58.200 -0.261 0.000 0.983 74 S CB -0.152 62.893 63.200 -0.260 0.000 0.803 74 S HN 0.454 nan 8.310 nan 0.000 0.480 75 S N 0.813 116.443 115.700 -0.116 0.000 2.489 75 S HA 0.148 4.618 4.470 -0.001 0.000 0.228 75 S C 0.647 175.220 174.600 -0.046 0.000 0.995 75 S CA 0.004 58.167 58.200 -0.061 0.000 0.934 75 S CB -0.805 62.379 63.200 -0.027 0.000 0.771 75 S HN 0.322 nan 8.310 nan 0.000 0.522 76 V N 2.805 122.681 119.914 -0.064 0.000 2.529 76 V HA 0.118 4.238 4.120 -0.001 0.000 0.292 76 V C 1.169 177.220 176.094 -0.072 0.000 1.028 76 V CA 0.044 62.300 62.300 -0.074 0.000 1.074 76 V CB 0.971 32.726 31.823 -0.114 0.000 0.958 76 V HN 0.467 nan 8.190 nan 0.000 0.481 77 L N 3.623 124.809 121.223 -0.060 0.000 2.362 77 L HA 0.475 4.815 4.340 -0.001 0.000 0.204 77 L C 0.503 177.360 176.870 -0.023 0.000 1.060 77 L CA 1.327 56.146 54.840 -0.036 0.000 0.827 77 L CB 0.330 42.373 42.059 -0.026 0.000 1.027 77 L HN 0.766 nan 8.230 nan 0.000 0.474 78 D N -1.211 119.164 120.400 -0.042 0.000 2.756 78 D HA 0.463 5.102 4.640 -0.001 0.000 0.226 78 D C -1.270 174.997 176.300 -0.056 0.000 1.186 78 D CA -0.242 53.750 54.000 -0.013 0.000 0.845 78 D CB 1.956 42.764 40.800 0.012 0.000 1.610 78 D HN 0.013 nan 8.370 nan 0.000 0.465 79 I N 2.511 123.098 120.570 0.028 0.000 2.468 79 I HA 0.366 4.535 4.170 -0.001 0.000 0.284 79 I C -0.218 175.984 176.117 0.142 0.000 1.038 79 I CA -0.597 60.742 61.300 0.064 0.000 1.083 79 I CB 1.656 39.715 38.000 0.099 0.000 1.223 79 I HN 0.064 nan 8.210 nan 0.000 0.443 80 R N 5.872 126.342 120.500 -0.051 0.000 2.287 80 R HA 0.223 4.562 4.340 -0.001 0.000 0.316 80 R C -0.235 176.105 176.300 0.068 0.000 1.050 80 R CA -0.627 55.268 56.100 -0.342 0.000 0.983 80 R CB 1.159 30.948 30.300 -0.850 0.000 1.140 80 R HN 0.541 nan 8.270 nan 0.000 0.528 81 E N 3.761 124.161 120.200 0.332 0.000 2.349 81 E HA -0.003 4.347 4.350 -0.001 0.000 0.262 81 E C -0.477 176.306 176.600 0.305 0.000 1.088 81 E CA -0.434 56.093 56.400 0.212 0.000 0.899 81 E CB 0.773 30.584 29.700 0.185 0.000 1.044 81 E HN 0.289 nan 8.360 nan 0.000 0.420 82 Q N 0.376 120.250 119.800 0.124 0.000 2.443 82 Q HA -0.239 4.100 4.340 -0.001 0.000 0.337 82 Q C -0.844 175.386 176.000 0.384 0.000 1.401 82 Q CA 0.721 56.654 55.803 0.216 0.000 0.943 82 Q CB -2.706 26.148 28.738 0.194 0.000 1.177 82 Q HN 0.547 nan 8.270 nan 0.000 0.394 83 F N 3.129 123.228 119.950 0.248 0.000 2.444 83 F HA 0.329 4.856 4.527 -0.000 0.000 0.360 83 F C -1.727 174.173 175.800 0.166 0.000 1.106 83 F CA -2.239 55.936 58.000 0.293 0.000 1.170 83 F CB 0.928 40.094 39.000 0.278 0.000 1.113 83 F HN -0.006 nan 8.300 nan 0.000 0.521 84 P HA 0.120 nan 4.420 nan 0.000 0.275 84 P C -1.088 175.830 177.300 -0.636 0.000 1.227 84 P CA -0.058 62.669 63.100 -0.620 0.000 0.781 84 P CB 1.256 32.433 31.700 -0.873 0.000 0.906 85 L N 3.394 124.265 121.223 -0.587 0.000 2.289 85 L HA 0.305 4.645 4.340 -0.001 0.000 0.285 85 L C 0.859 177.422 176.870 -0.512 0.000 1.049 85 L CA -1.437 52.937 54.840 -0.778 0.000 0.804 85 L CB 1.000 42.303 42.059 -1.260 0.000 1.195 85 L HN 0.277 nan 8.230 nan 0.000 0.428 86 L N 7.077 128.160 121.223 -0.235 0.000 2.737 86 L HA 0.029 4.369 4.340 -0.001 0.000 0.275 86 L C -1.573 175.231 176.870 -0.110 0.000 1.179 86 L CA -0.401 54.370 54.840 -0.115 0.000 0.970 86 L CB 0.274 42.348 42.059 0.025 0.000 1.268 86 L HN 0.372 nan 8.230 nan 0.000 0.485 87 P HA -0.217 nan 4.420 nan 0.000 0.216 87 P C 1.587 178.829 177.300 -0.097 0.000 1.154 87 P CA 1.976 65.001 63.100 -0.126 0.000 0.865 87 P CB 0.087 31.701 31.700 -0.144 0.000 0.789 88 S N -1.419 114.236 115.700 -0.076 0.000 2.399 88 S HA -0.187 4.282 4.470 -0.001 0.000 0.231 88 S C 1.727 176.308 174.600 -0.032 0.000 1.022 88 S CA 1.517 59.681 58.200 -0.061 0.000 0.983 88 S CB -1.216 61.955 63.200 -0.049 0.000 0.803 88 S HN 0.088 nan 8.310 nan 0.000 0.480 89 D N 2.024 122.427 120.400 0.005 0.000 2.103 89 D HA -0.043 4.597 4.640 -0.001 0.000 0.199 89 D C 2.472 178.814 176.300 0.071 0.000 0.978 89 D CA 2.050 56.075 54.000 0.041 0.000 0.829 89 D CB -0.795 40.071 40.800 0.109 0.000 0.981 89 D HN 0.724 nan 8.370 nan 0.000 0.464 90 T N -0.519 114.086 114.554 0.085 0.000 2.867 90 T HA -0.157 4.192 4.350 -0.001 0.000 0.268 90 T C 1.990 176.790 174.700 0.168 0.000 1.057 90 T CA 1.051 63.218 62.100 0.112 0.000 1.136 90 T CB 0.007 68.937 68.868 0.103 0.000 0.874 90 T HN -0.072 nan 8.240 nan 0.000 0.466 91 R N 1.414 121.929 120.500 0.025 0.000 2.073 91 R HA -0.075 4.265 4.340 -0.001 0.000 0.234 91 R C 2.588 178.886 176.300 -0.004 0.000 1.134 91 R CA 1.974 58.028 56.100 -0.077 0.000 0.952 91 R CB -0.984 29.209 30.300 -0.177 0.000 0.850 91 R HN 0.441 nan 8.270 nan 0.000 0.433 92 Q N 0.178 119.973 119.800 -0.009 0.000 2.119 92 Q HA 0.018 4.358 4.340 -0.001 0.000 0.201 92 Q C 1.976 177.977 176.000 0.003 0.000 0.972 92 Q CA 1.897 57.694 55.803 -0.009 0.000 0.847 92 Q CB -0.177 28.549 28.738 -0.020 0.000 0.903 92 Q HN 0.556 nan 8.270 nan 0.000 0.433 93 I N 0.010 120.589 120.570 0.015 0.000 2.226 93 I HA -0.276 3.894 4.170 -0.001 0.000 0.245 93 I C 2.191 178.316 176.117 0.013 0.000 1.100 93 I CA 0.992 62.295 61.300 0.007 0.000 1.374 93 I CB -0.535 37.469 38.000 0.007 0.000 1.057 93 I HN 0.274 nan 8.210 nan 0.000 0.413 94 A N 1.164 124.011 122.820 0.045 0.000 1.883 94 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 94 A C 2.307 179.907 177.584 0.027 0.000 1.186 94 A CA 1.586 53.650 52.037 0.045 0.000 0.624 94 A CB -0.848 18.224 19.000 0.120 0.000 0.822 94 A HN 0.373 nan 8.150 nan 0.000 0.444 95 I N -0.036 120.547 120.570 0.022 0.000 2.127 95 I HA -0.256 3.913 4.170 -0.001 0.000 0.241 95 I C 1.810 177.928 176.117 0.002 0.000 1.075 95 I CA 1.666 62.971 61.300 0.008 0.000 1.334 95 I CB -0.520 37.479 38.000 -0.001 0.000 1.040 95 I HN 0.277 nan 8.210 nan 0.000 0.405 96 D N 0.374 120.773 120.400 -0.002 0.000 2.218 96 D HA -0.123 4.517 4.640 -0.001 0.000 0.204 96 D C 2.229 178.526 176.300 -0.005 0.000 0.976 96 D CA 1.737 55.734 54.000 -0.006 0.000 0.853 96 D CB -0.096 40.697 40.800 -0.011 0.000 0.939 96 D HN 0.391 nan 8.370 nan 0.000 0.481 97 S N -0.966 114.732 115.700 -0.004 0.000 2.548 97 S HA 0.281 4.750 4.470 -0.001 0.000 0.215 97 S C 1.597 176.196 174.600 -0.002 0.000 0.976 97 S CA 0.471 58.668 58.200 -0.005 0.000 0.908 97 S CB 0.497 63.691 63.200 -0.011 0.000 0.781 97 S HN 0.252 nan 8.310 nan 0.000 0.519 98 G N 1.223 110.024 108.800 0.001 0.000 2.256 98 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.272 98 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.272 98 G C -0.239 174.663 174.900 0.003 0.000 1.076 98 G CA 0.276 45.378 45.100 0.003 0.000 0.882 98 G HN 0.597 nan 8.290 nan 0.000 0.497 99 I N -0.636 119.937 120.570 0.004 0.000 2.509 99 I HA 0.369 4.539 4.170 -0.001 0.000 0.293 99 I C 0.325 176.450 176.117 0.012 0.000 1.020 99 I CA -1.317 59.983 61.300 0.000 0.000 1.088 99 I CB 1.982 39.973 38.000 -0.014 0.000 1.267 99 I HN 0.061 nan 8.210 nan 0.000 0.430 100 K N 5.066 125.473 120.400 0.011 0.000 2.383 100 K HA 0.069 4.389 4.320 -0.001 0.000 0.286 100 K C -0.187 176.434 176.600 0.036 0.000 1.051 100 K CA 0.129 56.433 56.287 0.029 0.000 0.974 100 K CB 0.150 32.662 32.500 0.019 0.000 0.968 100 K HN 0.452 nan 8.250 nan 0.000 0.475 101 H N 4.414 123.470 119.070 -0.022 0.000 2.897 101 H HA 0.130 4.686 4.556 -0.001 0.000 0.347 101 H C -2.033 173.279 175.328 -0.026 0.000 1.068 101 H CA -0.957 55.073 56.048 -0.030 0.000 1.426 101 H CB 0.593 30.335 29.762 -0.035 0.000 1.410 101 H HN 0.553 nan 8.280 nan 0.000 0.597 102 P HA -0.046 nan 4.420 nan 0.000 0.260 102 P C -1.368 175.990 177.300 0.096 0.000 1.172 102 P CA 0.465 63.500 63.100 -0.108 0.000 0.760 102 P CB 0.498 32.062 31.700 -0.227 0.000 0.773 103 V N 5.592 125.539 119.914 0.056 0.000 2.969 103 V HA 0.542 4.662 4.120 -0.001 0.000 0.304 103 V C -1.760 174.353 176.094 0.031 0.000 1.192 103 V CA -0.724 61.616 62.300 0.067 0.000 0.962 103 V CB 2.108 33.972 31.823 0.069 0.000 1.045 103 V HN 0.195 nan 8.190 nan 0.000 0.428 104 I N 6.333 126.921 120.570 0.030 0.000 2.478 104 I HA 0.604 4.773 4.170 -0.001 0.000 0.287 104 I C 0.478 176.608 176.117 0.021 0.000 1.042 104 I CA -0.552 60.757 61.300 0.015 0.000 1.067 104 I CB 1.669 39.671 38.000 0.002 0.000 1.233 104 I HN 0.864 nan 8.210 nan 0.000 0.431 105 R N 3.914 124.423 120.500 0.016 0.000 3.322 105 R HA -0.235 4.105 4.340 -0.001 0.000 0.253 105 R C 1.038 177.349 176.300 0.019 0.000 0.987 105 R CA 0.656 56.765 56.100 0.016 0.000 0.666 105 R CB -1.848 28.462 30.300 0.016 0.000 1.072 105 R HN 1.181 nan 8.270 nan 0.000 0.447 106 G N -1.465 107.346 108.800 0.019 0.000 2.189 106 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.267 106 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.267 106 G C 0.198 175.111 174.900 0.022 0.000 0.975 106 G CA 0.269 45.380 45.100 0.018 0.000 0.644 106 G HN 0.321 nan 8.290 nan 0.000 0.537 107 V N 1.624 121.557 119.914 0.032 0.000 2.347 107 V HA 0.385 4.504 4.120 -0.001 0.000 0.280 107 V C -0.049 176.078 176.094 0.056 0.000 1.021 107 V CA -1.136 61.190 62.300 0.042 0.000 0.847 107 V CB 1.542 33.400 31.823 0.058 0.000 0.990 107 V HN 0.220 nan 8.190 nan 0.000 0.444 108 D N 3.980 124.405 120.400 0.042 0.000 2.458 108 D HA 0.149 4.789 4.640 -0.001 0.000 0.243 108 D C 0.292 176.658 176.300 0.110 0.000 1.146 108 D CA 0.262 54.303 54.000 0.069 0.000 0.877 108 D CB 0.630 41.384 40.800 -0.077 0.000 1.176 108 D HN 0.401 nan 8.370 nan 0.000 0.461 109 Q N 0.779 120.679 119.800 0.168 0.000 2.227 109 Q HA 0.357 4.696 4.340 -0.001 0.000 0.245 109 Q C -0.401 175.691 176.000 0.154 0.000 0.926 109 Q CA -0.796 55.095 55.803 0.146 0.000 0.895 109 Q CB 1.717 30.498 28.738 0.072 0.000 1.230 109 Q HN 0.174 nan 8.270 nan 0.000 0.450 110 V N 3.348 123.338 119.914 0.126 0.000 2.455 110 V HA 0.176 4.296 4.120 -0.001 0.000 0.273 110 V C 0.604 176.621 176.094 -0.129 0.000 1.045 110 V CA -0.003 62.245 62.300 -0.087 0.000 0.976 110 V CB 0.372 31.968 31.823 -0.380 0.000 0.993 110 V HN 0.672 nan 8.190 nan 0.000 0.475 111 M N 4.332 123.815 119.600 -0.195 0.000 2.247 111 M HA 0.445 4.925 4.480 -0.001 0.000 0.326 111 M C 0.221 176.384 176.300 -0.228 0.000 1.134 111 M CA 0.243 55.428 55.300 -0.191 0.000 1.136 111 M CB 1.482 33.936 32.600 -0.242 0.000 1.454 111 M HN 0.786 nan 8.290 nan 0.000 0.467 112 S N 0.162 115.812 115.700 -0.083 0.000 2.564 112 S HA 0.598 5.068 4.470 -0.001 0.000 0.274 112 S C -0.851 173.837 174.600 0.147 0.000 1.124 112 S CA -0.936 57.270 58.200 0.009 0.000 0.869 112 S CB 1.942 65.202 63.200 0.100 0.000 1.105 112 S HN 0.602 nan 8.310 nan 0.000 0.472 113 T N 2.373 117.103 114.554 0.294 0.000 2.794 113 T HA 0.330 4.679 4.350 -0.001 0.000 0.280 113 T C 0.384 175.237 174.700 0.254 0.000 0.987 113 T CA -0.524 61.813 62.100 0.395 0.000 0.993 113 T CB 1.204 70.467 68.868 0.658 0.000 0.939 113 T HN 0.643 nan 8.240 nan 0.000 0.449 114 D N 1.754 122.240 120.400 0.143 0.000 2.133 114 D HA -0.054 4.585 4.640 -0.001 0.000 0.195 114 D C 0.038 176.058 176.300 -0.466 0.000 0.997 114 D CA 1.685 55.587 54.000 -0.164 0.000 0.840 114 D CB 0.072 40.781 40.800 -0.152 0.000 0.947 114 D HN 0.448 nan 8.370 nan 0.000 0.452 115 F N -0.774 119.259 119.950 0.137 0.000 2.588 115 F HA 0.340 4.867 4.527 -0.000 0.000 0.314 115 F C -0.660 175.085 175.800 -0.092 0.000 1.134 115 F CA -1.134 56.891 58.000 0.042 0.000 0.961 115 F CB 1.806 40.797 39.000 -0.014 0.000 1.239 115 F HN -0.336 nan 8.300 nan 0.000 0.448 116 L N 4.605 125.817 121.223 -0.017 0.000 2.319 116 L HA 0.848 5.188 4.340 -0.001 0.000 0.281 116 L C -1.396 175.264 176.870 -0.349 0.000 1.005 116 L CA -0.617 54.026 54.840 -0.328 0.000 0.828 116 L CB 1.381 43.074 42.059 -0.610 0.000 1.227 116 L HN 0.385 nan 8.230 nan 0.000 0.415 117 V N 4.036 123.620 119.914 -0.551 0.000 2.555 117 V HA 0.569 4.688 4.120 -0.001 0.000 0.302 117 V C -0.685 175.086 176.094 -0.538 0.000 1.038 117 V CA -0.735 61.185 62.300 -0.633 0.000 0.887 117 V CB 1.834 32.976 31.823 -1.135 0.000 0.991 117 V HN 0.672 nan 8.190 nan 0.000 0.434 118 D N 2.247 122.462 120.400 -0.309 0.000 2.375 118 D HA 0.537 5.177 4.640 -0.001 0.000 0.247 118 D C -0.988 175.243 176.300 -0.115 0.000 1.061 118 D CA -0.046 53.853 54.000 -0.168 0.000 0.834 118 D CB 2.126 42.875 40.800 -0.086 0.000 1.247 118 D HN 0.524 nan 8.370 nan 0.000 0.489 119 C N 1.453 120.727 119.300 -0.043 0.000 2.614 119 C HA 0.296 4.756 4.460 -0.001 0.000 0.320 119 C C 1.755 176.748 174.990 0.006 0.000 1.200 119 C CA -0.686 58.333 59.018 0.001 0.000 1.700 119 C CB 1.932 29.722 27.740 0.083 0.000 2.275 119 C HN 0.616 nan 8.230 nan 0.000 0.492 120 K N 0.547 120.944 120.400 -0.005 0.000 2.103 120 K HA -0.010 4.310 4.320 -0.001 0.000 0.204 120 K C 0.168 176.767 176.600 -0.002 0.000 1.052 120 K CA 1.505 57.787 56.287 -0.008 0.000 0.945 120 K CB 0.059 32.548 32.500 -0.018 0.000 0.722 120 K HN 0.917 nan 8.250 nan 0.000 0.443 121 D N -2.593 117.808 120.400 0.003 0.000 3.145 121 D HA 0.454 5.094 4.640 -0.001 0.000 0.345 121 D C 0.102 176.406 176.300 0.007 0.000 1.391 121 D CA -0.109 53.891 54.000 -0.001 0.000 0.930 121 D CB 0.208 40.999 40.800 -0.015 0.000 1.451 121 D HN 0.094 nan 8.370 nan 0.000 0.555 122 G N -0.673 108.119 108.800 -0.014 0.000 2.660 122 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.247 122 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.247 122 G C -1.506 173.355 174.900 -0.064 0.000 1.328 122 G CA -0.143 44.942 45.100 -0.025 0.000 0.884 122 G HN 0.712 nan 8.290 nan 0.000 0.531 123 P HA 0.005 nan 4.420 nan 0.000 0.215 123 P C 0.413 177.373 177.300 -0.566 0.000 1.157 123 P CA 1.519 64.392 63.100 -0.377 0.000 0.874 123 P CB -0.012 31.436 31.700 -0.419 0.000 0.790 124 F N 0.082 120.086 119.950 0.090 0.000 2.460 124 F HA 0.223 4.750 4.527 -0.001 0.000 0.341 124 F C 1.669 177.581 175.800 0.185 0.000 1.130 124 F CA -0.928 57.177 58.000 0.175 0.000 0.962 124 F CB 1.417 40.591 39.000 0.289 0.000 1.171 124 F HN -0.097 nan 8.300 nan 0.000 0.436 125 E N 1.412 121.769 120.200 0.262 0.000 2.285 125 E HA -0.066 4.284 4.350 -0.001 0.000 0.194 125 E C 0.020 176.697 176.600 0.129 0.000 0.997 125 E CA 0.637 57.128 56.400 0.152 0.000 0.845 125 E CB 0.621 30.376 29.700 0.091 0.000 0.782 125 E HN 0.682 nan 8.360 nan 0.000 0.491 126 Q N -0.290 119.629 119.800 0.197 0.000 2.352 126 Q HA 0.441 4.780 4.340 -0.001 0.000 0.270 126 Q C -1.922 174.172 176.000 0.157 0.000 1.006 126 Q CA -0.845 54.986 55.803 0.047 0.000 0.880 126 Q CB 1.608 30.355 28.738 0.013 0.000 1.392 126 Q HN 0.204 nan 8.270 nan 0.000 0.401 127 F N 0.364 120.283 119.950 -0.051 0.000 2.668 127 F HA 0.945 5.472 4.527 -0.001 0.000 0.309 127 F C -1.668 174.002 175.800 -0.216 0.000 1.117 127 F CA -0.951 56.983 58.000 -0.110 0.000 0.951 127 F CB 0.947 39.899 39.000 -0.079 0.000 1.323 127 F HN 0.497 nan 8.300 nan 0.000 0.451 128 A N 2.383 125.171 122.820 -0.054 0.000 2.356 128 A HA 0.914 5.234 4.320 -0.001 0.000 0.323 128 A C -1.258 176.372 177.584 0.076 0.000 1.119 128 A CA -0.911 50.991 52.037 -0.225 0.000 0.790 128 A CB 1.195 19.636 19.000 -0.932 0.000 1.273 128 A HN 0.805 nan 8.150 nan 0.000 0.452 129 I N 0.810 121.462 120.570 0.137 0.000 2.533 129 I HA 0.353 4.523 4.170 -0.001 0.000 0.290 129 I C -0.785 175.465 176.117 0.222 0.000 1.056 129 I CA -0.633 60.760 61.300 0.154 0.000 1.057 129 I CB 2.363 40.511 38.000 0.248 0.000 1.240 129 I HN 0.739 nan 8.210 nan 0.000 0.423 130 Q N 5.148 125.019 119.800 0.118 0.000 2.316 130 Q HA 0.528 4.868 4.340 -0.001 0.000 0.264 130 Q C -1.690 174.425 176.000 0.193 0.000 0.987 130 Q CA -0.494 55.460 55.803 0.252 0.000 0.852 130 Q CB 2.067 31.066 28.738 0.435 0.000 1.287 130 Q HN 0.459 nan 8.270 nan 0.000 0.448 131 V N 5.205 125.248 119.914 0.215 0.000 2.439 131 V HA 0.621 4.741 4.120 -0.001 0.000 0.282 131 V C -0.329 175.856 176.094 0.151 0.000 1.039 131 V CA -0.542 61.882 62.300 0.207 0.000 0.913 131 V CB 1.375 33.339 31.823 0.234 0.000 0.983 131 V HN 0.665 nan 8.190 nan 0.000 0.460 132 K N 4.655 125.132 120.400 0.129 0.000 2.527 132 K HA 0.519 4.838 4.320 -0.001 0.000 0.260 132 K C -3.001 173.645 176.600 0.076 0.000 0.937 132 K CA -2.144 54.201 56.287 0.097 0.000 0.826 132 K CB 2.594 35.148 32.500 0.091 0.000 1.359 132 K HN 0.228 nan 8.250 nan 0.000 0.434 133 P HA 0.096 nan 4.420 nan 0.000 0.271 133 P C 0.253 177.577 177.300 0.040 0.000 1.216 133 P CA 0.086 63.215 63.100 0.049 0.000 0.776 133 P CB 0.747 32.472 31.700 0.042 0.000 0.881 134 A N 3.814 126.652 122.820 0.030 0.000 1.940 134 A HA -0.202 4.118 4.320 -0.001 0.000 0.219 134 A C 2.087 179.684 177.584 0.021 0.000 1.176 134 A CA 2.208 54.257 52.037 0.020 0.000 0.631 134 A CB -1.651 17.355 19.000 0.009 0.000 0.814 134 A HN 0.552 nan 8.150 nan 0.000 0.446 135 A N -0.301 122.532 122.820 0.022 0.000 2.019 135 A HA 0.176 4.496 4.320 -0.001 0.000 0.219 135 A C 2.364 179.962 177.584 0.024 0.000 1.164 135 A CA 1.810 53.859 52.037 0.020 0.000 0.644 135 A CB -0.804 18.208 19.000 0.019 0.000 0.805 135 A HN 1.100 nan 8.150 nan 0.000 0.449 136 A N -0.279 122.560 122.820 0.030 0.000 2.067 136 A HA 0.071 4.391 4.320 -0.001 0.000 0.219 136 A C 1.870 179.477 177.584 0.039 0.000 1.158 136 A CA 1.088 53.146 52.037 0.035 0.000 0.661 136 A CB -0.525 18.500 19.000 0.043 0.000 0.801 136 A HN 0.496 nan 8.150 nan 0.000 0.452 137 L N -0.590 120.656 121.223 0.037 0.000 2.551 137 L HA -0.101 4.239 4.340 -0.001 0.000 0.228 137 L C 1.921 178.811 176.870 0.033 0.000 1.153 137 L CA 0.388 55.252 54.840 0.040 0.000 0.851 137 L CB -0.281 41.798 42.059 0.034 0.000 0.959 137 L HN 0.384 nan 8.230 nan 0.000 0.451 138 Q N -0.600 119.216 119.800 0.027 0.000 2.392 138 Q HA 0.051 4.390 4.340 -0.001 0.000 0.203 138 Q C 0.037 176.051 176.000 0.022 0.000 0.917 138 Q CA 0.269 56.085 55.803 0.022 0.000 0.939 138 Q CB 0.055 28.803 28.738 0.018 0.000 1.063 138 Q HN 0.376 nan 8.270 nan 0.000 0.516 139 D N 0.974 121.389 120.400 0.025 0.000 2.317 139 D HA 0.046 4.685 4.640 -0.001 0.000 0.252 139 D C 0.683 176.997 176.300 0.024 0.000 1.174 139 D CA 0.060 54.073 54.000 0.022 0.000 0.866 139 D CB 0.977 41.790 40.800 0.023 0.000 1.127 139 D HN -0.045 nan 8.370 nan 0.000 0.467 140 E N 2.251 122.462 120.200 0.019 0.000 2.058 140 E HA -0.257 4.092 4.350 -0.001 0.000 0.194 140 E C 1.615 178.224 176.600 0.016 0.000 0.997 140 E CA 0.778 57.189 56.400 0.018 0.000 0.801 140 E CB 0.106 29.814 29.700 0.013 0.000 0.746 140 E HN 0.281 nan 8.360 nan 0.000 0.450 141 R N 0.805 121.313 120.500 0.012 0.000 2.092 141 R HA -0.069 4.270 4.340 -0.001 0.000 0.231 141 R C 2.119 178.426 176.300 0.011 0.000 1.119 141 R CA 1.799 57.902 56.100 0.007 0.000 0.970 141 R CB -0.857 29.445 30.300 0.002 0.000 0.864 141 R HN 0.059 nan 8.270 nan 0.000 0.440 142 T N 1.145 115.712 114.554 0.022 0.000 2.746 142 T HA -0.080 4.270 4.350 -0.001 0.000 0.267 142 T C 1.701 176.432 174.700 0.052 0.000 1.039 142 T CA 1.553 63.675 62.100 0.037 0.000 1.142 142 T CB -0.181 68.714 68.868 0.045 0.000 0.866 142 T HN 0.153 nan 8.240 nan 0.000 0.444 143 L N 0.611 121.863 121.223 0.049 0.000 2.083 143 L HA -0.095 4.245 4.340 -0.001 0.000 0.209 143 L C 2.720 179.616 176.870 0.043 0.000 1.083 143 L CA 1.361 56.237 54.840 0.059 0.000 0.752 143 L CB -0.556 41.533 42.059 0.049 0.000 0.899 143 L HN 0.357 nan 8.230 nan 0.000 0.433 144 E N 0.212 120.424 120.200 0.020 0.000 2.077 144 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 144 E C 2.166 178.756 176.600 -0.017 0.000 0.989 144 E CA 1.061 57.461 56.400 0.000 0.000 0.800 144 E CB 0.008 29.703 29.700 -0.009 0.000 0.746 144 E HN 0.432 nan 8.360 nan 0.000 0.452 145 K N 0.528 120.919 120.400 -0.016 0.000 2.148 145 K HA -0.070 4.249 4.320 -0.001 0.000 0.204 145 K C 2.192 178.784 176.600 -0.013 0.000 1.050 145 K CA 0.681 56.944 56.287 -0.040 0.000 0.942 145 K CB -0.025 32.455 32.500 -0.033 0.000 0.724 145 K HN 0.114 nan 8.250 nan 0.000 0.446 146 L N 0.659 121.915 121.223 0.056 0.000 2.093 146 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 146 L C 2.483 179.350 176.870 -0.005 0.000 1.085 146 L CA 0.957 55.878 54.840 0.135 0.000 0.755 146 L CB -0.242 41.979 42.059 0.270 0.000 0.904 146 L HN 0.150 nan 8.230 nan 0.000 0.435 147 E N 0.791 120.988 120.200 -0.006 0.000 2.106 147 E HA -0.186 4.164 4.350 -0.001 0.000 0.192 147 E C 2.168 178.700 176.600 -0.114 0.000 0.984 147 E CA 1.281 57.654 56.400 -0.046 0.000 0.806 147 E CB -0.223 29.470 29.700 -0.010 0.000 0.750 147 E HN 0.359 nan 8.360 nan 0.000 0.458 148 L N 0.369 121.526 121.223 -0.109 0.000 2.017 148 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 148 L C 2.717 179.477 176.870 -0.184 0.000 1.073 148 L CA 1.935 56.699 54.840 -0.126 0.000 0.745 148 L CB -0.535 41.440 42.059 -0.140 0.000 0.894 148 L HN 0.296 nan 8.230 nan 0.000 0.432 149 E N 0.299 120.349 120.200 -0.250 0.000 2.077 149 E HA -0.274 4.076 4.350 -0.001 0.000 0.193 149 E C 2.376 178.599 176.600 -0.628 0.000 0.989 149 E CA 1.079 57.262 56.400 -0.363 0.000 0.800 149 E CB 0.044 29.591 29.700 -0.256 0.000 0.746 149 E HN 0.258 nan 8.360 nan 0.000 0.452 150 R N 0.433 120.429 120.500 -0.839 0.000 2.083 150 R HA -0.152 4.188 4.340 -0.001 0.000 0.237 150 R C 2.412 178.535 176.300 -0.293 0.000 1.137 150 R CA 1.706 57.319 56.100 -0.811 0.000 0.951 150 R CB -0.092 29.957 30.300 -0.417 0.000 0.851 150 R HN 0.109 nan 8.270 nan 0.000 0.434 151 R N -0.907 119.478 120.500 -0.192 0.000 2.096 151 R HA -0.200 4.140 4.340 -0.001 0.000 0.235 151 R C 2.241 178.474 176.300 -0.112 0.000 1.127 151 R CA 1.740 57.777 56.100 -0.105 0.000 0.968 151 R CB -0.569 29.684 30.300 -0.077 0.000 0.861 151 R HN 0.344 nan 8.270 nan 0.000 0.440 152 Y N 0.159 120.282 120.300 -0.296 0.000 2.070 152 Y HA -0.299 4.251 4.550 -0.001 0.000 0.280 152 Y C 1.805 177.463 175.900 -0.404 0.000 1.148 152 Y CA 1.714 59.573 58.100 -0.403 0.000 1.125 152 Y CB -0.420 37.682 38.460 -0.597 0.000 0.975 152 Y HN 0.045 nan 8.280 nan 0.000 0.492 153 W N 0.612 121.896 121.300 -0.027 0.000 2.402 153 W HA -0.149 4.510 4.660 -0.001 0.000 0.286 153 W C 2.713 179.187 176.519 -0.076 0.000 1.221 153 W CA 1.270 58.590 57.345 -0.041 0.000 1.257 153 W CB -0.482 28.991 29.460 0.021 0.000 1.120 153 W HN 0.191 nan 8.180 nan 0.000 0.551 154 Q N 0.834 120.689 119.800 0.092 0.000 2.124 154 Q HA -0.301 4.038 4.340 -0.001 0.000 0.202 154 Q C 2.248 178.245 176.000 -0.006 0.000 0.977 154 Q CA 1.811 57.645 55.803 0.051 0.000 0.850 154 Q CB -0.368 28.380 28.738 0.017 0.000 0.901 154 Q HN 0.387 nan 8.270 nan 0.000 0.429 155 Q N -0.237 119.508 119.800 -0.093 0.000 2.124 155 Q HA -0.147 4.193 4.340 -0.001 0.000 0.202 155 Q C 1.399 177.320 176.000 -0.131 0.000 0.977 155 Q CA 1.223 56.943 55.803 -0.139 0.000 0.850 155 Q CB 0.228 28.821 28.738 -0.241 0.000 0.901 155 Q HN 0.164 nan 8.270 nan 0.000 0.429 156 K N 0.299 120.609 120.400 -0.150 0.000 2.459 156 K HA -0.026 4.293 4.320 -0.001 0.000 0.193 156 K C 0.065 176.707 176.600 0.070 0.000 1.030 156 K CA 0.436 56.687 56.287 -0.060 0.000 1.026 156 K CB 0.265 32.737 32.500 -0.046 0.000 0.809 156 K HN 0.345 nan 8.250 nan 0.000 0.504 157 Q N -0.052 119.796 119.800 0.080 0.000 2.494 157 Q HA -0.181 4.158 4.340 -0.001 0.000 0.272 157 Q C -0.632 175.459 176.000 0.153 0.000 1.145 157 Q CA 0.547 56.410 55.803 0.101 0.000 0.943 157 Q CB -1.813 26.968 28.738 0.071 0.000 1.338 157 Q HN 0.327 nan 8.270 nan 0.000 0.492 158 I N 0.855 121.559 120.570 0.222 0.000 2.378 158 I HA 0.327 4.497 4.170 -0.001 0.000 0.291 158 I C -2.079 174.139 176.117 0.169 0.000 0.992 158 I CA -2.438 58.995 61.300 0.221 0.000 1.154 158 I CB 1.542 39.718 38.000 0.294 0.000 1.315 158 I HN -0.206 nan 8.210 nan 0.000 0.448 159 P HA -0.070 nan 4.420 nan 0.000 0.265 159 P C -1.399 175.788 177.300 -0.188 0.000 1.193 159 P CA 0.201 63.257 63.100 -0.075 0.000 0.765 159 P CB 0.280 31.963 31.700 -0.028 0.000 0.823 160 W N 5.701 126.614 121.300 -0.645 0.000 2.883 160 W HA 0.647 5.306 4.660 -0.001 0.000 0.335 160 W C -2.089 173.946 176.519 -0.807 0.000 1.083 160 W CA -0.380 56.656 57.345 -0.516 0.000 1.233 160 W CB 1.005 30.359 29.460 -0.177 0.000 1.412 160 W HN 0.218 nan 8.180 nan 0.000 0.490 161 F N 5.512 125.017 119.950 -0.742 0.000 2.613 161 F HA 0.618 5.145 4.527 -0.001 0.000 0.314 161 F C -0.254 174.990 175.800 -0.927 0.000 1.075 161 F CA -1.177 56.383 58.000 -0.734 0.000 0.945 161 F CB 1.495 40.270 39.000 -0.375 0.000 1.310 161 F HN -0.040 nan 8.300 nan 0.000 0.467 162 I N 1.636 121.924 120.570 -0.469 0.000 2.412 162 I HA 0.376 4.546 4.170 -0.001 0.000 0.296 162 I C -1.273 174.775 176.117 -0.115 0.000 0.987 162 I CA -0.516 60.607 61.300 -0.295 0.000 1.180 162 I CB 1.466 39.317 38.000 -0.249 0.000 1.340 162 I HN 0.363 nan 8.210 nan 0.000 0.455 163 F N 3.549 123.444 119.950 -0.091 0.000 2.507 163 F HA 0.490 5.016 4.527 -0.001 0.000 0.325 163 F C 0.524 176.314 175.800 -0.017 0.000 1.116 163 F CA -0.326 57.642 58.000 -0.054 0.000 0.930 163 F CB 2.165 41.145 39.000 -0.032 0.000 1.146 163 F HN 0.439 nan 8.300 nan 0.000 0.447 164 T N -1.641 112.962 114.554 0.082 0.000 2.883 164 T HA 0.234 4.584 4.350 -0.001 0.000 0.284 164 T C 0.772 175.522 174.700 0.083 0.000 1.041 164 T CA -0.546 61.599 62.100 0.074 0.000 1.007 164 T CB 1.382 70.260 68.868 0.016 0.000 1.220 164 T HN 0.575 nan 8.240 nan 0.000 0.552 165 D N 0.205 120.642 120.400 0.061 0.000 2.221 165 D HA -0.166 4.474 4.640 -0.001 0.000 0.204 165 D C 1.348 177.667 176.300 0.031 0.000 0.982 165 D CA 0.984 55.014 54.000 0.051 0.000 0.857 165 D CB -0.151 40.672 40.800 0.039 0.000 0.934 165 D HN 0.628 nan 8.370 nan 0.000 0.475 166 K N -0.087 120.320 120.400 0.012 0.000 2.439 166 K HA -0.044 4.276 4.320 -0.001 0.000 0.197 166 K C 1.177 177.763 176.600 -0.023 0.000 1.041 166 K CA 0.603 56.884 56.287 -0.010 0.000 0.970 166 K CB 0.196 32.681 32.500 -0.024 0.000 0.773 166 K HN 0.031 nan 8.250 nan 0.000 0.479 167 E N 0.262 120.452 120.200 -0.016 0.000 2.474 167 E HA 0.067 4.417 4.350 -0.001 0.000 0.195 167 E C -0.201 176.440 176.600 0.069 0.000 1.039 167 E CA 0.114 56.496 56.400 -0.030 0.000 0.881 167 E CB 0.341 29.937 29.700 -0.174 0.000 0.970 167 E HN 0.061 nan 8.360 nan 0.000 0.486 168 I N 2.289 122.896 120.570 0.062 0.000 2.452 168 I HA 0.013 4.183 4.170 -0.001 0.000 0.287 168 I C 0.728 176.852 176.117 0.011 0.000 1.079 168 I CA -0.494 60.830 61.300 0.040 0.000 1.387 168 I CB -0.158 37.852 38.000 0.017 0.000 1.404 168 I HN 0.096 nan 8.210 nan 0.000 0.522 169 N N 9.153 127.856 118.700 0.006 0.000 2.356 169 N HA -0.022 4.717 4.740 -0.001 0.000 0.252 169 N C -1.800 173.695 175.510 -0.025 0.000 1.241 169 N CA -0.742 52.315 53.050 0.012 0.000 0.861 169 N CB 1.407 39.936 38.487 0.070 0.000 1.075 169 N HN 0.268 nan 8.380 nan 0.000 0.461 170 P HA -0.126 nan 4.420 nan 0.000 0.216 170 P C 1.332 178.626 177.300 -0.010 0.000 1.150 170 P CA 0.814 63.911 63.100 -0.005 0.000 0.837 170 P CB 0.326 32.027 31.700 0.002 0.000 0.786 171 V N -0.976 118.925 119.914 -0.022 0.000 2.591 171 V HA -0.137 3.983 4.120 -0.001 0.000 0.249 171 V C 2.398 178.456 176.094 -0.060 0.000 1.053 171 V CA 1.343 63.628 62.300 -0.024 0.000 1.068 171 V CB -0.981 30.831 31.823 -0.018 0.000 0.689 171 V HN -0.035 nan 8.190 nan 0.000 0.462 172 V N 0.184 120.002 119.914 -0.159 0.000 2.343 172 V HA -0.293 3.826 4.120 -0.001 0.000 0.247 172 V C 2.422 178.474 176.094 -0.069 0.000 1.051 172 V CA 2.374 64.541 62.300 -0.222 0.000 1.036 172 V CB -0.630 30.969 31.823 -0.374 0.000 0.654 172 V HN 0.548 nan 8.190 nan 0.000 0.451 173 K N 0.660 121.036 120.400 -0.039 0.000 2.032 173 K HA -0.273 4.047 4.320 -0.001 0.000 0.209 173 K C 2.162 178.796 176.600 0.056 0.000 1.048 173 K CA 2.108 58.401 56.287 0.010 0.000 0.927 173 K CB -0.113 32.393 32.500 0.009 0.000 0.712 173 K HN 0.740 nan 8.250 nan 0.000 0.441 174 E N 0.168 120.403 120.200 0.058 0.000 2.150 174 E HA -0.167 4.183 4.350 -0.001 0.000 0.193 174 E C 1.643 178.341 176.600 0.164 0.000 0.985 174 E CA 1.376 57.832 56.400 0.094 0.000 0.814 174 E CB -0.299 29.439 29.700 0.064 0.000 0.752 174 E HN 0.243 nan 8.360 nan 0.000 0.466 175 N N 0.646 119.452 118.700 0.176 0.000 2.142 175 N HA -0.049 4.691 4.740 -0.001 0.000 0.186 175 N C 1.819 177.535 175.510 0.344 0.000 1.023 175 N CA 1.210 54.447 53.050 0.312 0.000 0.852 175 N CB -0.107 38.609 38.487 0.382 0.000 0.998 175 N HN 0.286 nan 8.380 nan 0.000 0.424 176 I N 1.154 121.878 120.570 0.256 0.000 2.315 176 I HA -0.192 3.978 4.170 -0.001 0.000 0.248 176 I C 2.117 178.407 176.117 0.288 0.000 1.117 176 I CA 0.908 62.397 61.300 0.314 0.000 1.404 176 I CB -0.123 37.962 38.000 0.142 0.000 1.071 176 I HN 0.131 nan 8.210 nan 0.000 0.419 177 E N 0.034 120.357 120.200 0.205 0.000 2.077 177 E HA -0.285 4.064 4.350 -0.001 0.000 0.193 177 E C 1.885 178.589 176.600 0.172 0.000 0.989 177 E CA 1.721 58.222 56.400 0.168 0.000 0.800 177 E CB -0.168 29.617 29.700 0.142 0.000 0.746 177 E HN 0.523 nan 8.360 nan 0.000 0.452 178 W N 0.693 122.006 121.300 0.021 0.000 2.407 178 W HA -0.065 4.595 4.660 -0.000 0.000 0.305 178 W C 1.641 178.090 176.519 -0.117 0.000 1.196 178 W CA 1.005 58.323 57.345 -0.044 0.000 1.311 178 W CB -0.291 29.132 29.460 -0.061 0.000 1.135 178 W HN -0.012 nan 8.180 nan 0.000 0.514 179 L N -0.573 120.503 121.223 -0.245 0.000 2.141 179 L HA -0.175 4.165 4.340 -0.001 0.000 0.209 179 L C 0.985 177.377 176.870 -0.798 0.000 1.094 179 L CA 1.200 55.615 54.840 -0.707 0.000 0.763 179 L CB -0.398 41.349 42.059 -0.519 0.000 0.908 179 L HN 0.030 nan 8.230 nan 0.000 0.437 180 Y N -2.385 117.823 120.300 -0.153 0.000 2.706 180 Y HA 0.078 4.628 4.550 -0.001 0.000 0.255 180 Y C 2.173 178.040 175.900 -0.056 0.000 1.163 180 Y CA 0.100 58.149 58.100 -0.085 0.000 1.174 180 Y CB -0.061 38.383 38.460 -0.026 0.000 1.200 180 Y HN 0.079 nan 8.280 nan 0.000 0.544 181 S N -0.319 115.377 115.700 -0.006 0.000 2.374 181 S HA -0.135 4.335 4.470 -0.001 0.000 0.227 181 S C 0.890 175.493 174.600 0.004 0.000 1.037 181 S CA 1.263 59.467 58.200 0.006 0.000 1.024 181 S CB -1.120 62.056 63.200 -0.039 0.000 0.861 181 S HN 0.187 nan 8.310 nan 0.000 0.456 182 V N -1.124 118.767 119.914 -0.039 0.000 3.166 182 V HA 0.645 4.765 4.120 -0.001 0.000 0.317 182 V C -0.282 175.811 176.094 -0.001 0.000 1.136 182 V CA -1.671 60.614 62.300 -0.026 0.000 1.035 182 V CB 1.293 33.080 31.823 -0.060 0.000 1.110 182 V HN 0.390 nan 8.190 nan 0.000 0.450 183 K N 0.659 121.061 120.400 0.003 0.000 2.466 183 K HA 0.039 4.359 4.320 -0.001 0.000 0.278 183 K C 0.091 176.696 176.600 0.008 0.000 1.048 183 K CA 0.577 56.874 56.287 0.018 0.000 1.088 183 K CB -0.793 31.708 32.500 0.001 0.000 0.884 183 K HN 0.821 nan 8.250 nan 0.000 0.478 184 T N 3.640 118.228 114.554 0.056 0.000 2.866 184 T HA -0.069 4.281 4.350 -0.001 0.000 0.293 184 T C 0.347 175.050 174.700 0.004 0.000 1.005 184 T CA 0.117 62.238 62.100 0.034 0.000 1.162 184 T CB 0.192 69.143 68.868 0.138 0.000 0.968 184 T HN 0.580 nan 8.240 nan 0.000 0.530 185 E N 2.387 122.567 120.200 -0.032 0.000 2.384 185 E HA 0.029 4.378 4.350 -0.001 0.000 0.266 185 E C 0.189 176.794 176.600 0.009 0.000 1.012 185 E CA -0.588 55.799 56.400 -0.022 0.000 0.901 185 E CB 0.568 30.242 29.700 -0.044 0.000 0.967 185 E HN 0.488 nan 8.360 nan 0.000 0.435 186 E N 3.029 123.237 120.200 0.013 0.000 2.384 186 E HA 0.028 4.378 4.350 -0.001 0.000 0.266 186 E C -1.253 175.368 176.600 0.035 0.000 1.012 186 E CA -0.185 56.232 56.400 0.028 0.000 0.901 186 E CB 1.232 30.942 29.700 0.018 0.000 0.967 186 E HN 0.260 nan 8.360 nan 0.000 0.435 187 V N 5.722 125.675 119.914 0.066 0.000 2.389 187 V HA 0.284 4.403 4.120 -0.001 0.000 0.264 187 V C -0.171 175.937 176.094 0.023 0.000 1.049 187 V CA 0.288 62.628 62.300 0.066 0.000 0.932 187 V CB 0.183 32.102 31.823 0.161 0.000 1.011 187 V HN 0.815 nan 8.190 nan 0.000 0.475 188 S N 5.878 121.577 115.700 -0.003 0.000 2.655 188 S HA 0.602 5.071 4.470 -0.001 0.000 0.265 188 S C 1.387 175.962 174.600 -0.042 0.000 1.240 188 S CA -0.073 58.117 58.200 -0.017 0.000 0.986 188 S CB 1.633 64.822 63.200 -0.017 0.000 0.985 188 S HN 1.313 nan 8.310 nan 0.000 0.562 189 A N 0.395 123.189 122.820 -0.043 0.000 2.015 189 A HA 0.001 4.321 4.320 -0.001 0.000 0.219 189 A C 1.894 179.441 177.584 -0.063 0.000 1.163 189 A CA 1.454 53.455 52.037 -0.060 0.000 0.646 189 A CB -1.013 17.960 19.000 -0.045 0.000 0.806 189 A HN 0.870 nan 8.150 nan 0.000 0.448 190 E N -0.450 119.722 120.200 -0.047 0.000 2.072 190 E HA -0.114 4.236 4.350 -0.001 0.000 0.191 190 E C 1.828 178.397 176.600 -0.052 0.000 0.985 190 E CA 0.984 57.357 56.400 -0.044 0.000 0.801 190 E CB -0.365 29.316 29.700 -0.032 0.000 0.750 190 E HN 0.478 nan 8.360 nan 0.000 0.452 191 L N 0.228 121.421 121.223 -0.051 0.000 2.072 191 L HA -0.005 4.335 4.340 -0.001 0.000 0.205 191 L C 1.961 178.780 176.870 -0.085 0.000 1.079 191 L CA 1.253 56.062 54.840 -0.051 0.000 0.752 191 L CB -0.482 41.559 42.059 -0.030 0.000 0.906 191 L HN 0.174 nan 8.230 nan 0.000 0.436 192 L N -0.038 121.106 121.223 -0.131 0.000 2.131 192 L HA -0.054 4.285 4.340 -0.001 0.000 0.210 192 L C 2.385 179.150 176.870 -0.175 0.000 1.092 192 L CA 1.780 56.480 54.840 -0.234 0.000 0.759 192 L CB -0.819 41.065 42.059 -0.292 0.000 0.903 192 L HN 0.302 nan 8.230 nan 0.000 0.435 193 A N -1.698 121.053 122.820 -0.115 0.000 2.172 193 A HA -0.132 4.188 4.320 -0.001 0.000 0.216 193 A C 2.024 179.570 177.584 -0.064 0.000 1.154 193 A CA 0.920 52.907 52.037 -0.083 0.000 0.701 193 A CB -0.349 18.613 19.000 -0.063 0.000 0.789 193 A HN 0.537 nan 8.150 nan 0.000 0.465 194 Q N -0.508 119.253 119.800 -0.065 0.000 2.389 194 Q HA 0.101 4.441 4.340 -0.001 0.000 0.204 194 Q C 1.875 177.861 176.000 -0.023 0.000 0.944 194 Q CA 0.371 56.146 55.803 -0.046 0.000 0.908 194 Q CB -0.205 28.507 28.738 -0.044 0.000 1.002 194 Q HN 0.732 nan 8.270 nan 0.000 0.493 195 L N 0.004 121.204 121.223 -0.038 0.000 2.012 195 L HA -0.236 4.104 4.340 -0.001 0.000 0.210 195 L C 2.575 179.462 176.870 0.029 0.000 1.073 195 L CA 1.444 56.278 54.840 -0.011 0.000 0.748 195 L CB -0.604 41.417 42.059 -0.065 0.000 0.891 195 L HN 0.179 nan 8.230 nan 0.000 0.431 196 S N -0.110 115.611 115.700 0.036 0.000 2.343 196 S HA -0.075 4.394 4.470 -0.001 0.000 0.219 196 S C -0.243 174.512 174.600 0.258 0.000 1.033 196 S CA 1.703 59.978 58.200 0.126 0.000 1.014 196 S CB -1.015 62.247 63.200 0.103 0.000 0.915 196 S HN 0.228 nan 8.310 nan 0.000 0.435 197 P HA -0.051 nan 4.420 nan 0.000 0.217 197 P C 1.567 178.936 177.300 0.115 0.000 1.150 197 P CA 1.005 64.161 63.100 0.093 0.000 0.832 197 P CB -0.232 31.452 31.700 -0.027 0.000 0.787 198 L N -0.495 120.768 121.223 0.067 0.000 2.093 198 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 198 L C 2.815 179.733 176.870 0.081 0.000 1.085 198 L CA 1.429 56.302 54.840 0.055 0.000 0.755 198 L CB -1.159 40.924 42.059 0.041 0.000 0.904 198 L HN -0.054 nan 8.230 nan 0.000 0.435 199 A N -0.434 122.436 122.820 0.084 0.000 1.933 199 A HA -0.239 4.081 4.320 -0.001 0.000 0.218 199 A C 1.934 179.503 177.584 -0.025 0.000 1.175 199 A CA 1.677 53.725 52.037 0.018 0.000 0.628 199 A CB -0.712 18.264 19.000 -0.041 0.000 0.814 199 A HN 0.429 nan 8.150 nan 0.000 0.444 200 H N -0.309 118.778 119.070 0.028 0.000 2.357 200 H HA 0.040 4.596 4.556 -0.001 0.000 0.301 200 H C 1.932 177.282 175.328 0.037 0.000 1.082 200 H CA 1.738 57.805 56.048 0.031 0.000 1.342 200 H CB -0.205 29.576 29.762 0.031 0.000 1.389 200 H HN 0.451 nan 8.280 nan 0.000 0.511 201 I N -0.181 120.489 120.570 0.166 0.000 2.142 201 I HA -0.239 3.930 4.170 -0.001 0.000 0.240 201 I C 1.574 177.737 176.117 0.077 0.000 1.078 201 I CA 0.895 62.262 61.300 0.112 0.000 1.343 201 I CB -0.207 37.848 38.000 0.091 0.000 1.046 201 I HN 0.162 nan 8.210 nan 0.000 0.405 202 L N 0.396 121.657 121.223 0.063 0.000 2.131 202 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 202 L C 2.543 179.434 176.870 0.035 0.000 1.092 202 L CA 1.638 56.505 54.840 0.045 0.000 0.759 202 L CB -1.072 41.016 42.059 0.048 0.000 0.903 202 L HN 0.334 nan 8.230 nan 0.000 0.435 203 Q N 0.094 119.912 119.800 0.030 0.000 2.020 203 Q HA -0.248 4.091 4.340 -0.001 0.000 0.202 203 Q C 2.050 178.067 176.000 0.027 0.000 0.982 203 Q CA 2.054 57.866 55.803 0.015 0.000 0.838 203 Q CB 0.017 28.747 28.738 -0.013 0.000 0.899 203 Q HN 0.750 nan 8.270 nan 0.000 0.423 204 E N -0.541 119.684 120.200 0.043 0.000 2.158 204 E HA -0.112 4.238 4.350 -0.001 0.000 0.191 204 E C 1.053 177.674 176.600 0.034 0.000 0.982 204 E CA 0.620 57.045 56.400 0.041 0.000 0.823 204 E CB 0.040 29.773 29.700 0.054 0.000 0.766 204 E HN 0.052 nan 8.360 nan 0.000 0.468 205 K N 1.160 121.581 120.400 0.036 0.000 2.551 205 K HA 0.131 4.451 4.320 -0.001 0.000 0.204 205 K C 1.567 178.177 176.600 0.018 0.000 1.033 205 K CA 0.539 56.843 56.287 0.028 0.000 1.187 205 K CB 0.446 32.965 32.500 0.033 0.000 0.900 205 K HN 0.329 nan 8.250 nan 0.000 0.499 206 G N 2.005 110.815 108.800 0.018 0.000 2.545 206 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.222 206 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.222 206 G C 1.014 175.917 174.900 0.006 0.000 1.126 206 G CA 0.890 45.997 45.100 0.012 0.000 0.754 206 G HN 0.324 nan 8.290 nan 0.000 0.583 207 D N 0.515 120.919 120.400 0.006 0.000 2.355 207 D HA 0.074 4.713 4.640 -0.001 0.000 0.218 207 D C 0.895 177.193 176.300 -0.003 0.000 1.004 207 D CA 0.308 54.309 54.000 0.002 0.000 0.880 207 D CB 0.353 41.155 40.800 0.004 0.000 0.911 207 D HN 0.484 nan 8.370 nan 0.000 0.528 208 E N 0.928 121.126 120.200 -0.003 0.000 2.250 208 E HA 0.122 4.472 4.350 -0.001 0.000 0.269 208 E C 0.284 176.870 176.600 -0.023 0.000 1.018 208 E CA -0.718 55.677 56.400 -0.008 0.000 0.873 208 E CB 1.310 31.010 29.700 0.000 0.000 1.134 208 E HN -0.048 nan 8.360 nan 0.000 0.403 209 N N 2.208 120.890 118.700 -0.030 0.000 2.454 209 N HA -0.079 4.661 4.740 -0.001 0.000 0.260 209 N C 0.774 176.247 175.510 -0.061 0.000 1.218 209 N CA -0.054 52.963 53.050 -0.054 0.000 0.904 209 N CB 0.745 39.203 38.487 -0.048 0.000 1.065 209 N HN 0.490 nan 8.380 nan 0.000 0.462 210 I N 5.569 126.071 120.570 -0.113 0.000 2.264 210 I HA -0.266 3.904 4.170 -0.001 0.000 0.248 210 I C 1.839 177.933 176.117 -0.039 0.000 1.111 210 I CA 1.261 62.494 61.300 -0.111 0.000 1.382 210 I CB -0.064 37.765 38.000 -0.286 0.000 1.060 210 I HN 0.617 nan 8.210 nan 0.000 0.418 211 I N 0.704 121.249 120.570 -0.042 0.000 2.252 211 I HA -0.222 3.947 4.170 -0.001 0.000 0.245 211 I C 2.175 178.301 176.117 0.014 0.000 1.102 211 I CA 1.158 62.465 61.300 0.011 0.000 1.385 211 I CB -2.025 35.969 38.000 -0.011 0.000 1.064 211 I HN 0.300 nan 8.210 nan 0.000 0.414 212 N N 1.168 119.866 118.700 -0.002 0.000 2.069 212 N HA -0.126 4.614 4.740 -0.001 0.000 0.191 212 N C 2.100 177.622 175.510 0.020 0.000 1.031 212 N CA 1.090 54.144 53.050 0.007 0.000 0.852 212 N CB -0.649 37.837 38.487 -0.001 0.000 1.018 212 N HN 0.158 nan 8.380 nan 0.000 0.423 213 V N 1.009 120.934 119.914 0.018 0.000 2.287 213 V HA -0.278 3.842 4.120 -0.001 0.000 0.248 213 V C 2.543 178.665 176.094 0.046 0.000 1.053 213 V CA 1.309 63.628 62.300 0.032 0.000 1.027 213 V CB -0.688 31.151 31.823 0.026 0.000 0.646 213 V HN 0.364 nan 8.190 nan 0.000 0.447 214 C N -0.336 118.993 119.300 0.048 0.000 2.413 214 C HA -0.182 4.277 4.460 -0.001 0.000 0.276 214 C C 2.765 177.789 174.990 0.055 0.000 1.248 214 C CA 1.159 60.211 59.018 0.058 0.000 1.742 214 C CB -1.018 26.770 27.740 0.079 0.000 2.017 214 C HN 0.542 nan 8.230 nan 0.000 0.481 215 K N 0.147 120.577 120.400 0.050 0.000 2.103 215 K HA -0.135 4.185 4.320 -0.001 0.000 0.204 215 K C 2.181 178.813 176.600 0.052 0.000 1.052 215 K CA 1.186 57.502 56.287 0.047 0.000 0.945 215 K CB -0.239 32.284 32.500 0.037 0.000 0.722 215 K HN 0.615 nan 8.250 nan 0.000 0.443 216 Q N 0.292 120.123 119.800 0.052 0.000 2.224 216 Q HA -0.091 4.249 4.340 -0.001 0.000 0.203 216 Q C 2.015 178.070 176.000 0.092 0.000 0.970 216 Q CA 0.898 56.736 55.803 0.058 0.000 0.865 216 Q CB 0.105 28.872 28.738 0.048 0.000 0.922 216 Q HN 0.093 nan 8.270 nan 0.000 0.445 217 V N 1.380 121.357 119.914 0.104 0.000 2.548 217 V HA -0.200 3.920 4.120 -0.001 0.000 0.249 217 V C 1.501 177.705 176.094 0.182 0.000 1.055 217 V CA 1.648 64.046 62.300 0.163 0.000 1.065 217 V CB -0.314 31.559 31.823 0.083 0.000 0.681 217 V HN 0.307 nan 8.190 nan 0.000 0.462 218 D N 0.267 120.731 120.400 0.107 0.000 2.097 218 D HA -0.091 4.549 4.640 -0.001 0.000 0.197 218 D C 2.123 178.486 176.300 0.106 0.000 0.984 218 D CA 1.314 55.370 54.000 0.094 0.000 0.826 218 D CB -0.100 40.736 40.800 0.060 0.000 0.973 218 D HN 0.375 nan 8.370 nan 0.000 0.460 219 I N 1.534 122.154 120.570 0.084 0.000 2.127 219 I HA -0.277 3.893 4.170 -0.001 0.000 0.241 219 I C 2.609 178.763 176.117 0.062 0.000 1.075 219 I CA 1.111 62.448 61.300 0.061 0.000 1.334 219 I CB -0.369 37.657 38.000 0.043 0.000 1.040 219 I HN -0.086 nan 8.210 nan 0.000 0.405 220 A N 0.642 123.511 122.820 0.081 0.000 1.849 220 A HA -0.254 4.066 4.320 -0.001 0.000 0.217 220 A C 1.918 179.480 177.584 -0.037 0.000 1.202 220 A CA 1.823 53.868 52.037 0.015 0.000 0.629 220 A CB -1.282 17.740 19.000 0.037 0.000 0.834 220 A HN 0.489 nan 8.150 nan 0.000 0.447 221 Y N 0.041 120.346 120.300 0.008 0.000 2.477 221 Y HA 0.136 4.686 4.550 -0.001 0.000 0.303 221 Y C 0.623 176.527 175.900 0.006 0.000 1.202 221 Y CA -0.028 58.076 58.100 0.006 0.000 1.282 221 Y CB -0.342 38.122 38.460 0.007 0.000 1.071 221 Y HN 0.498 nan 8.280 nan 0.000 0.510 222 D N 1.080 121.550 120.400 0.116 0.000 2.697 222 D HA -0.221 4.418 4.640 -0.001 0.000 0.235 222 D C -0.574 175.774 176.300 0.080 0.000 1.167 222 D CA 0.510 54.554 54.000 0.073 0.000 0.656 222 D CB -0.868 39.958 40.800 0.043 0.000 1.025 222 D HN 0.333 nan 8.370 nan 0.000 0.419 223 L N 0.071 121.347 121.223 0.089 0.000 2.400 223 L HA 0.389 4.729 4.340 -0.001 0.000 0.264 223 L C 1.284 178.179 176.870 0.042 0.000 1.061 223 L CA -0.901 53.976 54.840 0.062 0.000 0.799 223 L CB 0.752 42.844 42.059 0.054 0.000 1.240 223 L HN 0.050 nan 8.230 nan 0.000 0.461 224 E N 0.944 121.162 120.200 0.029 0.000 2.415 224 E HA 0.053 4.402 4.350 -0.001 0.000 0.262 224 E C -0.446 176.169 176.600 0.025 0.000 1.038 224 E CA -0.464 55.950 56.400 0.023 0.000 0.921 224 E CB 0.950 30.659 29.700 0.015 0.000 0.950 224 E HN 0.423 nan 8.360 nan 0.000 0.438 225 L N 4.662 125.900 121.223 0.024 0.000 2.660 225 L HA 0.035 4.375 4.340 -0.001 0.000 0.272 225 L C 0.951 177.837 176.870 0.027 0.000 1.194 225 L CA 1.318 56.174 54.840 0.027 0.000 0.945 225 L CB -0.238 41.835 42.059 0.024 0.000 1.212 225 L HN 0.968 nan 8.230 nan 0.000 0.490 226 G N 3.063 111.883 108.800 0.034 0.000 2.148 226 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.254 226 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.254 226 G C 0.886 175.804 174.900 0.030 0.000 0.981 226 G CA 0.524 45.648 45.100 0.039 0.000 0.670 226 G HN 0.788 nan 8.290 nan 0.000 0.528 227 K N 0.483 120.896 120.400 0.022 0.000 2.002 227 K HA 0.006 4.326 4.320 -0.001 0.000 0.209 227 K C 2.584 179.188 176.600 0.007 0.000 1.048 227 K CA 2.590 58.883 56.287 0.009 0.000 0.930 227 K CB -0.849 31.654 32.500 0.005 0.000 0.714 227 K HN 0.324 nan 8.250 nan 0.000 0.438 228 T N 1.570 116.131 114.554 0.012 0.000 2.746 228 T HA -0.141 4.209 4.350 -0.001 0.000 0.267 228 T C 1.613 176.337 174.700 0.040 0.000 1.039 228 T CA 1.404 63.511 62.100 0.011 0.000 1.142 228 T CB -0.347 68.528 68.868 0.011 0.000 0.866 228 T HN 0.187 nan 8.240 nan 0.000 0.444 229 L N 2.060 123.321 121.223 0.063 0.000 2.083 229 L HA -0.082 4.258 4.340 -0.001 0.000 0.209 229 L C 2.574 179.478 176.870 0.056 0.000 1.083 229 L CA 2.104 57.006 54.840 0.103 0.000 0.752 229 L CB -0.963 41.178 42.059 0.137 0.000 0.899 229 L HN 0.355 nan 8.230 nan 0.000 0.433 230 S N -1.361 114.351 115.700 0.018 0.000 2.382 230 S HA -0.195 4.275 4.470 -0.001 0.000 0.228 230 S C 1.744 176.320 174.600 -0.042 0.000 1.027 230 S CA 1.219 59.399 58.200 -0.033 0.000 0.991 230 S CB -0.684 62.497 63.200 -0.031 0.000 0.823 230 S HN 0.665 nan 8.310 nan 0.000 0.469 231 E N 0.895 121.088 120.200 -0.013 0.000 2.046 231 E HA -0.016 4.334 4.350 -0.001 0.000 0.190 231 E C 2.047 178.654 176.600 0.012 0.000 0.982 231 E CA 1.026 57.422 56.400 -0.007 0.000 0.800 231 E CB -0.226 29.470 29.700 -0.007 0.000 0.756 231 E HN 0.420 nan 8.360 nan 0.000 0.449 232 I N 1.223 121.817 120.570 0.039 0.000 2.226 232 I HA -0.239 3.930 4.170 -0.001 0.000 0.245 232 I C 2.556 178.686 176.117 0.022 0.000 1.100 232 I CA 1.275 62.626 61.300 0.085 0.000 1.374 232 I CB -0.847 37.253 38.000 0.167 0.000 1.057 232 I HN 0.107 nan 8.210 nan 0.000 0.413 233 R N 1.016 121.469 120.500 -0.078 0.000 2.073 233 R HA -0.163 4.176 4.340 -0.001 0.000 0.234 233 R C 2.372 178.528 176.300 -0.241 0.000 1.134 233 R CA 1.816 57.747 56.100 -0.283 0.000 0.952 233 R CB -0.131 29.919 30.300 -0.416 0.000 0.850 233 R HN 0.310 nan 8.270 nan 0.000 0.433 234 A N 0.843 123.578 122.820 -0.142 0.000 1.898 234 A HA -0.107 4.213 4.320 -0.001 0.000 0.216 234 A C 2.185 179.780 177.584 0.018 0.000 1.181 234 A CA 1.145 53.131 52.037 -0.085 0.000 0.620 234 A CB -0.485 18.488 19.000 -0.045 0.000 0.819 234 A HN 0.347 nan 8.150 nan 0.000 0.442 235 L N -0.760 120.512 121.223 0.082 0.000 2.141 235 L HA -0.128 4.212 4.340 -0.001 0.000 0.209 235 L C 2.696 179.703 176.870 0.228 0.000 1.094 235 L CA 1.589 56.563 54.840 0.225 0.000 0.763 235 L CB -0.653 41.531 42.059 0.208 0.000 0.908 235 L HN 0.339 nan 8.230 nan 0.000 0.437 236 T N -0.268 114.367 114.554 0.135 0.000 2.812 236 T HA -0.086 4.264 4.350 -0.001 0.000 0.264 236 T C 2.037 176.805 174.700 0.113 0.000 1.042 236 T CA 1.166 63.369 62.100 0.172 0.000 1.140 236 T CB -0.167 68.779 68.868 0.129 0.000 0.870 236 T HN 0.412 nan 8.240 nan 0.000 0.445 237 A N 2.248 125.028 122.820 -0.068 0.000 1.972 237 A HA -0.105 4.214 4.320 -0.001 0.000 0.219 237 A C 2.137 179.781 177.584 0.100 0.000 1.169 237 A CA 1.222 53.155 52.037 -0.173 0.000 0.635 237 A CB -0.489 18.227 19.000 -0.473 0.000 0.810 237 A HN 0.421 nan 8.150 nan 0.000 0.446 238 N N -1.126 117.612 118.700 0.064 0.000 2.467 238 N HA 0.068 4.808 4.740 -0.001 0.000 0.184 238 N C 1.210 176.639 175.510 -0.135 0.000 1.106 238 N CA 1.017 54.068 53.050 0.002 0.000 0.892 238 N CB 0.361 38.870 38.487 0.038 0.000 0.969 238 N HN 0.653 nan 8.380 nan 0.000 0.454 239 G N 0.575 109.396 108.800 0.034 0.000 2.195 239 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.246 239 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.246 239 G C 0.661 175.733 174.900 0.286 0.000 0.984 239 G CA -0.037 45.143 45.100 0.132 0.000 0.633 239 G HN 0.276 nan 8.290 nan 0.000 0.525 240 F N 0.768 120.965 119.950 0.412 0.000 2.365 240 F HA 0.358 4.885 4.527 -0.001 0.000 0.300 240 F C 1.634 177.724 175.800 0.482 0.000 1.090 240 F CA 0.702 58.925 58.000 0.371 0.000 1.408 240 F CB 0.054 39.112 39.000 0.097 0.000 1.060 240 F HN 0.177 nan 8.300 nan 0.000 0.534 241 I N 1.041 121.929 120.570 0.530 0.000 2.498 241 I HA 0.265 4.435 4.170 -0.001 0.000 0.290 241 I C -0.497 175.844 176.117 0.374 0.000 1.032 241 I CA -0.918 60.647 61.300 0.441 0.000 1.073 241 I CB 1.950 40.160 38.000 0.350 0.000 1.251 241 I HN -0.134 nan 8.210 nan 0.000 0.426 242 K N 5.630 126.194 120.400 0.274 0.000 2.328 242 K HA 0.795 5.115 4.320 -0.001 0.000 0.246 242 K C -1.267 175.559 176.600 0.377 0.000 0.955 242 K CA -0.603 55.818 56.287 0.224 0.000 0.817 242 K CB 2.667 35.096 32.500 -0.119 0.000 1.208 242 K HN 0.476 nan 8.250 nan 0.000 0.432 243 F N -1.637 118.414 119.950 0.168 0.000 2.824 243 F HA 0.427 4.954 4.527 -0.001 0.000 0.330 243 F C -0.862 175.079 175.800 0.234 0.000 1.175 243 F CA -1.526 56.575 58.000 0.168 0.000 0.974 243 F CB 0.442 39.539 39.000 0.162 0.000 1.430 243 F HN 0.465 nan 8.300 nan 0.000 0.507 244 N N 1.972 120.824 118.700 0.253 0.000 2.549 244 N HA 0.142 4.882 4.740 -0.001 0.000 0.267 244 N C 0.960 176.374 175.510 -0.160 0.000 1.182 244 N CA -0.121 53.050 53.050 0.201 0.000 1.019 244 N CB -0.210 38.444 38.487 0.277 0.000 1.380 244 N HN 0.783 nan 8.380 nan 0.000 0.505 245 I N -0.153 120.011 120.570 -0.676 0.000 2.700 245 I HA -0.133 4.036 4.170 -0.001 0.000 0.261 245 I C 0.371 176.112 176.117 -0.626 0.000 1.219 245 I CA 1.050 61.856 61.300 -0.825 0.000 1.463 245 I CB -0.363 37.081 38.000 -0.927 0.000 1.092 245 I HN 0.219 nan 8.210 nan 0.000 0.452 246 Y N 1.765 121.776 120.300 -0.482 0.000 2.529 246 Y HA 0.277 4.826 4.550 -0.001 0.000 0.290 246 Y C 1.073 176.877 175.900 -0.159 0.000 1.177 246 Y CA 0.233 58.109 58.100 -0.374 0.000 1.305 246 Y CB 0.006 38.134 38.460 -0.553 0.000 1.047 246 Y HN 0.203 nan 8.280 nan 0.000 0.522 247 K N -0.150 120.264 120.400 0.023 0.000 2.371 247 K HA 0.366 4.685 4.320 -0.001 0.000 0.251 247 K C -0.186 176.479 176.600 0.110 0.000 0.934 247 K CA -0.696 55.630 56.287 0.066 0.000 0.798 247 K CB 1.610 34.158 32.500 0.081 0.000 1.204 247 K HN -0.146 nan 8.250 nan 0.000 0.427 248 S N 3.029 118.770 115.700 0.069 0.000 2.558 248 S HA -0.079 4.390 4.470 -0.001 0.000 0.293 248 S C 1.044 175.702 174.600 0.095 0.000 1.292 248 S CA -0.092 58.152 58.200 0.074 0.000 1.063 248 S CB 0.011 63.210 63.200 -0.002 0.000 0.831 248 S HN 0.593 nan 8.310 nan 0.000 0.499 249 F N 6.127 126.056 119.950 -0.035 0.000 2.120 249 F HA -0.161 4.365 4.527 -0.001 0.000 0.300 249 F C 2.370 178.006 175.800 -0.274 0.000 1.095 249 F CA 2.297 60.165 58.000 -0.220 0.000 1.249 249 F CB -0.276 38.409 39.000 -0.525 0.000 0.995 249 F HN 0.842 nan 8.300 nan 0.000 0.480 250 R N 0.547 120.973 120.500 -0.123 0.000 2.241 250 R HA -0.030 4.309 4.340 -0.001 0.000 0.224 250 R C 1.709 177.912 176.300 -0.162 0.000 1.101 250 R CA 1.258 57.258 56.100 -0.166 0.000 0.995 250 R CB -0.910 29.277 30.300 -0.188 0.000 0.870 250 R HN 0.313 nan 8.270 nan 0.000 0.463 251 A N 0.703 123.442 122.820 -0.135 0.000 2.267 251 A HA 0.133 4.453 4.320 -0.001 0.000 0.213 251 A C 0.148 177.669 177.584 -0.106 0.000 1.192 251 A CA -0.435 51.546 52.037 -0.094 0.000 0.851 251 A CB -0.147 18.824 19.000 -0.047 0.000 0.881 251 A HN 0.335 nan 8.150 nan 0.000 0.494 252 N N 1.061 119.648 118.700 -0.188 0.000 2.518 252 N HA 0.118 4.858 4.740 -0.001 0.000 0.266 252 N C -0.409 175.003 175.510 -0.164 0.000 1.196 252 N CA 0.368 53.317 53.050 -0.169 0.000 0.947 252 N CB 0.606 38.917 38.487 -0.292 0.000 1.098 252 N HN 0.321 nan 8.380 nan 0.000 0.450 253 K N 0.802 121.152 120.400 -0.084 0.000 2.090 253 K HA 0.234 4.554 4.320 -0.001 0.000 0.249 253 K C 0.813 177.375 176.600 -0.062 0.000 0.995 253 K CA -0.822 55.428 56.287 -0.063 0.000 0.914 253 K CB 1.039 33.524 32.500 -0.025 0.000 1.057 253 K HN 0.584 nan 8.250 nan 0.000 0.462 254 C N 1.139 120.413 119.300 -0.043 0.000 2.411 254 C HA -0.144 4.315 4.460 -0.001 0.000 0.279 254 C C 2.412 177.405 174.990 0.005 0.000 1.288 254 C CA 1.264 60.268 59.018 -0.022 0.000 1.764 254 C CB -1.122 26.616 27.740 -0.002 0.000 1.974 254 C HN 0.908 nan 8.230 nan 0.000 0.498 255 A N 0.206 123.031 122.820 0.008 0.000 2.119 255 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 255 A C 1.665 179.270 177.584 0.036 0.000 1.153 255 A CA 1.447 53.497 52.037 0.021 0.000 0.692 255 A CB -0.387 18.623 19.000 0.016 0.000 0.799 255 A HN 0.560 nan 8.150 nan 0.000 0.458 256 D N -0.689 119.734 120.400 0.038 0.000 2.347 256 D HA 0.065 4.704 4.640 -0.001 0.000 0.215 256 D C -0.146 176.227 176.300 0.122 0.000 0.976 256 D CA 0.449 54.495 54.000 0.077 0.000 0.884 256 D CB 0.038 40.886 40.800 0.080 0.000 0.915 256 D HN 0.244 nan 8.370 nan 0.000 0.526 257 L N 0.406 121.690 121.223 0.101 0.000 2.312 257 L HA 0.176 4.515 4.340 -0.001 0.000 0.281 257 L C -0.094 176.866 176.870 0.151 0.000 1.070 257 L CA -0.331 54.604 54.840 0.158 0.000 0.805 257 L CB 1.701 43.838 42.059 0.130 0.000 1.174 257 L HN -0.073 nan 8.230 nan 0.000 0.434 258 C N 6.023 125.439 119.300 0.193 0.000 2.281 258 C HA 0.643 5.103 4.460 -0.001 0.000 0.323 258 C C -0.064 175.123 174.990 0.328 0.000 1.270 258 C CA -0.761 58.382 59.018 0.209 0.000 1.559 258 C CB -0.826 27.023 27.740 0.180 0.000 2.239 258 C HN 0.669 nan 8.230 nan 0.000 0.488 259 I N 6.272 126.995 120.570 0.255 0.000 2.354 259 I HA 0.319 4.489 4.170 -0.001 0.000 0.292 259 I C 0.556 176.769 176.117 0.160 0.000 0.989 259 I CA 0.085 61.532 61.300 0.245 0.000 1.188 259 I CB 1.963 40.049 38.000 0.144 0.000 1.342 259 I HN 0.778 nan 8.210 nan 0.000 0.457 260 S N 5.177 120.936 115.700 0.098 0.000 2.562 260 S HA 0.349 4.818 4.470 -0.001 0.000 0.275 260 S C -0.366 174.217 174.600 -0.028 0.000 1.281 260 S CA -0.876 57.275 58.200 -0.082 0.000 1.045 260 S CB 1.190 64.231 63.200 -0.266 0.000 0.962 260 S HN 0.582 nan 8.310 nan 0.000 0.503 261 Q N 1.715 121.498 119.800 -0.029 0.000 2.406 261 Q HA 0.479 4.819 4.340 -0.001 0.000 0.242 261 Q C -0.292 175.678 176.000 -0.051 0.000 1.036 261 Q CA -0.716 55.068 55.803 -0.033 0.000 0.904 261 Q CB 1.060 29.791 28.738 -0.011 0.000 1.244 261 Q HN 0.708 nan 8.270 nan 0.000 0.478 262 V N -0.266 119.579 119.914 -0.115 0.000 2.815 262 V HA 0.716 4.836 4.120 -0.001 0.000 0.314 262 V C -0.278 175.737 176.094 -0.130 0.000 1.064 262 V CA -0.915 61.300 62.300 -0.143 0.000 0.952 262 V CB 1.976 33.620 31.823 -0.299 0.000 1.020 262 V HN 0.337 nan 8.190 nan 0.000 0.439 263 V N 3.129 122.992 119.914 -0.085 0.000 2.417 263 V HA 0.385 4.505 4.120 -0.001 0.000 0.291 263 V C 0.309 176.361 176.094 -0.070 0.000 1.024 263 V CA -0.449 61.811 62.300 -0.065 0.000 0.861 263 V CB 1.242 33.049 31.823 -0.026 0.000 0.985 263 V HN 1.045 nan 8.190 nan 0.000 0.436 264 N N 4.011 122.663 118.700 -0.079 0.000 2.402 264 N HA 0.127 4.867 4.740 -0.001 0.000 0.259 264 N C 1.024 176.516 175.510 -0.031 0.000 1.167 264 N CA -0.250 52.760 53.050 -0.067 0.000 0.949 264 N CB 0.328 38.770 38.487 -0.076 0.000 1.212 264 N HN 0.818 nan 8.380 nan 0.000 0.493 265 M N 3.402 122.994 119.600 -0.013 0.000 2.818 265 M HA -0.119 4.361 4.480 -0.001 0.000 0.226 265 M C 1.471 177.771 176.300 0.000 0.000 1.050 265 M CA 0.948 56.249 55.300 0.001 0.000 1.059 265 M CB -0.108 32.503 32.600 0.017 0.000 1.634 265 M HN 0.644 nan 8.290 nan 0.000 0.545 266 E N 0.359 120.554 120.200 -0.007 0.000 2.072 266 E HA -0.247 4.102 4.350 -0.001 0.000 0.191 266 E C 1.334 177.931 176.600 -0.005 0.000 0.985 266 E CA 1.582 57.979 56.400 -0.006 0.000 0.801 266 E CB -0.400 29.293 29.700 -0.012 0.000 0.750 266 E HN 0.809 nan 8.360 nan 0.000 0.452 267 E N 2.739 122.934 120.200 -0.008 0.000 2.013 267 E HA -0.071 4.279 4.350 -0.001 0.000 0.194 267 E C 1.551 178.150 176.600 -0.002 0.000 0.973 267 E CA 0.138 56.535 56.400 -0.006 0.000 0.842 267 E CB -0.707 28.987 29.700 -0.009 0.000 0.801 267 E HN 0.229 nan 8.360 nan 0.000 0.476 268 L N 0.000 121.222 121.223 -0.002 0.000 2.949 268 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 268 L CA 0.000 54.842 54.840 0.003 0.000 0.813 268 L CB 0.000 42.061 42.059 0.004 0.000 0.961 268 L HN 0.000 nan 8.230 nan 0.000 0.502