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 2phz_1_A DATA FIRST_RESID 20 DATA SEQUENCE KKIEYLDKTY EVTVPTDKIA ITGSVESXED AKLLDVHPQG AISFSGKFPD DATA SEQUENCE XFKDITDKAE PTGEKXEPNI EKILEXKPDV ILASTKFPEK TLQKISTAGT DATA SEQUENCE TIPVSHISSN WKENXXLLAQ LTGKEKKAKK IIADYEQDLK EIKTKINDKA DATA SEQUENCE KDSKALVIRI RQGNIYIYPE QVYFNSTLYG DLGLKAPNEV KAAKAQELSS DATA SEQUENCE LEKLSEXNPD HIFVQFSDDE NADKPDALKD LEKNPIWKSL KAVKEDHVYV DATA SEQUENCE NSVDPLAQGG TAWSKVRFLK AAAEKLT 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.623 176.600 0.039 0.000 0.988 20 K CA 0.000 56.303 56.287 0.026 0.000 0.838 20 K CB 0.000 32.514 32.500 0.023 0.000 1.064 21 K N 2.260 122.683 120.400 0.038 0.000 2.322 21 K HA 0.392 4.713 4.320 0.000 0.000 0.283 21 K C 0.055 176.695 176.600 0.068 0.000 1.042 21 K CA -0.458 55.859 56.287 0.049 0.000 0.958 21 K CB 0.625 33.144 32.500 0.032 0.000 0.984 21 K HN 0.300 nan 8.250 nan 0.000 0.473 22 I N 3.349 123.985 120.570 0.111 0.000 2.406 22 I HA 0.175 4.346 4.170 0.000 0.000 0.290 22 I C -0.071 176.168 176.117 0.204 0.000 0.999 22 I CA -0.649 60.737 61.300 0.143 0.000 1.124 22 I CB 1.712 39.803 38.000 0.153 0.000 1.289 22 I HN 0.479 nan 8.210 nan 0.000 0.441 23 E N 6.126 126.426 120.200 0.166 0.000 2.109 23 E HA 0.268 4.618 4.350 0.000 0.000 0.278 23 E C -1.434 175.322 176.600 0.260 0.000 0.954 23 E CA -0.479 56.022 56.400 0.167 0.000 0.779 23 E CB 2.160 31.909 29.700 0.081 0.000 1.093 23 E HN 0.392 nan 8.360 nan 0.000 0.401 24 Y N 3.347 123.761 120.300 0.190 0.000 2.346 24 Y HA 0.206 4.756 4.550 0.000 0.000 0.332 24 Y C 0.357 176.350 175.900 0.154 0.000 0.985 24 Y CA -0.967 57.228 58.100 0.159 0.000 1.112 24 Y CB 0.621 39.174 38.460 0.154 0.000 1.170 24 Y HN 0.554 nan 8.280 nan 0.000 0.447 25 L N 7.061 127.998 121.223 -0.476 0.000 3.739 25 L HA -0.361 3.979 4.340 0.000 0.000 0.442 25 L C -0.322 176.445 176.870 -0.172 0.000 1.241 25 L CA 1.226 55.817 54.840 -0.416 0.000 0.819 25 L CB -1.007 40.658 42.059 -0.656 0.000 1.679 25 L HN 0.874 nan 8.230 nan 0.000 0.889 26 D N -0.979 119.368 120.400 -0.089 0.000 2.981 26 D HA -0.173 4.467 4.640 0.000 0.000 0.223 26 D C 0.420 176.691 176.300 -0.049 0.000 1.151 26 D CA 1.731 55.699 54.000 -0.053 0.000 0.827 26 D CB -0.343 40.423 40.800 -0.057 0.000 1.101 26 D HN 0.701 nan 8.370 nan 0.000 0.426 27 K N 0.117 120.499 120.400 -0.031 0.000 2.501 27 K HA 0.384 4.704 4.320 0.000 0.000 0.252 27 K C -0.870 175.600 176.600 -0.217 0.000 0.934 27 K CA -0.441 55.767 56.287 -0.132 0.000 0.797 27 K CB 1.576 33.994 32.500 -0.137 0.000 1.270 27 K HN -0.188 nan 8.250 nan 0.000 0.431 28 T N 3.182 117.549 114.554 -0.312 0.000 2.856 28 T HA 0.355 4.706 4.350 0.000 0.000 0.292 28 T C -1.092 173.314 174.700 -0.491 0.000 0.980 28 T CA 0.018 61.972 62.100 -0.244 0.000 1.091 28 T CB 0.170 68.960 68.868 -0.129 0.000 0.936 28 T HN 0.321 nan 8.240 nan 0.000 0.503 29 Y N 0.642 120.969 120.300 0.044 0.000 2.477 29 Y HA 0.449 4.999 4.550 0.000 0.000 0.347 29 Y C 0.227 176.141 175.900 0.023 0.000 0.981 29 Y CA -1.142 56.980 58.100 0.036 0.000 1.033 29 Y CB 1.834 40.320 38.460 0.044 0.000 1.245 29 Y HN 0.585 nan 8.280 nan 0.000 0.455 30 E N 2.531 122.825 120.200 0.156 0.000 2.129 30 E HA 0.717 5.067 4.350 0.000 0.000 0.268 30 E C -1.780 174.870 176.600 0.083 0.000 0.900 30 E CA -0.500 55.954 56.400 0.090 0.000 0.755 30 E CB 1.185 30.916 29.700 0.052 0.000 1.117 30 E HN 0.496 nan 8.360 nan 0.000 0.410 31 V N 2.808 122.759 119.914 0.062 0.000 3.007 31 V HA 0.281 4.401 4.120 0.000 0.000 0.311 31 V C -0.272 175.836 176.094 0.023 0.000 1.120 31 V CA -0.971 61.352 62.300 0.038 0.000 0.980 31 V CB 2.442 34.280 31.823 0.026 0.000 1.033 31 V HN 0.706 nan 8.190 nan 0.000 0.429 32 T N 3.842 118.404 114.554 0.014 0.000 2.752 32 T HA 0.493 4.843 4.350 0.000 0.000 0.295 32 T C -0.244 174.459 174.700 0.005 0.000 0.923 32 T CA -0.052 62.053 62.100 0.009 0.000 1.112 32 T CB 0.385 69.256 68.868 0.006 0.000 0.884 32 T HN 0.866 nan 8.240 nan 0.000 0.525 33 V N 2.086 122.004 119.914 0.006 0.000 3.049 33 V HA 0.825 4.946 4.120 0.000 0.000 0.309 33 V C -2.611 173.486 176.094 0.004 0.000 1.148 33 V CA -2.387 59.915 62.300 0.003 0.000 0.990 33 V CB 1.642 33.467 31.823 0.004 0.000 1.039 33 V HN 0.631 nan 8.190 nan 0.000 0.430 34 P HA 0.453 nan 4.420 nan 0.000 0.275 34 P C -0.568 176.731 177.300 -0.001 0.000 1.228 34 P CA 0.256 63.357 63.100 0.001 0.000 0.786 34 P CB 1.573 33.275 31.700 0.003 0.000 0.927 35 T N -0.439 114.113 114.554 -0.004 0.000 2.896 35 T HA 0.339 4.689 4.350 0.000 0.000 0.297 35 T C 0.102 174.799 174.700 -0.005 0.000 1.108 35 T CA -0.546 61.551 62.100 -0.005 0.000 1.004 35 T CB 1.322 70.185 68.868 -0.008 0.000 1.159 35 T HN 0.554 nan 8.240 nan 0.000 0.499 36 D N 1.057 121.455 120.400 -0.003 0.000 2.489 36 D HA 0.082 4.722 4.640 0.000 0.000 0.231 36 D C 0.271 176.569 176.300 -0.004 0.000 1.114 36 D CA -0.141 53.859 54.000 0.001 0.000 0.842 36 D CB 0.197 41.001 40.800 0.007 0.000 1.133 36 D HN 0.440 nan 8.370 nan 0.000 0.506 37 K N 1.408 121.803 120.400 -0.007 0.000 2.686 37 K HA 0.265 4.585 4.320 0.000 0.000 0.244 37 K C -0.104 176.486 176.600 -0.016 0.000 1.262 37 K CA 0.160 56.442 56.287 -0.008 0.000 1.199 37 K CB -0.102 32.394 32.500 -0.006 0.000 1.428 37 K HN 0.264 nan 8.250 nan 0.000 0.247 38 I N 1.260 121.817 120.570 -0.022 0.000 2.354 38 I HA 0.265 4.435 4.170 0.000 0.000 0.292 38 I C -0.080 176.015 176.117 -0.037 0.000 0.989 38 I CA -0.833 60.445 61.300 -0.036 0.000 1.188 38 I CB 1.760 39.732 38.000 -0.047 0.000 1.342 38 I HN 0.198 nan 8.210 nan 0.000 0.457 39 A N 8.038 130.836 122.820 -0.036 0.000 2.258 39 A HA 0.712 5.033 4.320 0.000 0.000 0.316 39 A C -0.508 177.054 177.584 -0.036 0.000 1.279 39 A CA -0.425 51.595 52.037 -0.029 0.000 0.876 39 A CB 0.307 19.296 19.000 -0.017 0.000 1.170 39 A HN 0.690 nan 8.150 nan 0.000 0.520 40 I N 2.378 122.921 120.570 -0.044 0.000 2.312 40 I HA 0.384 4.554 4.170 0.000 0.000 0.290 40 I C 0.320 176.424 176.117 -0.022 0.000 1.008 40 I CA -0.042 61.227 61.300 -0.052 0.000 1.226 40 I CB 1.842 39.785 38.000 -0.096 0.000 1.371 40 I HN 0.589 nan 8.210 nan 0.000 0.468 41 T N 3.742 118.307 114.554 0.020 0.000 2.881 41 T HA 0.536 4.886 4.350 0.000 0.000 0.290 41 T C 0.759 175.550 174.700 0.152 0.000 1.000 41 T CA 0.406 62.556 62.100 0.083 0.000 0.978 41 T CB 1.414 70.345 68.868 0.106 0.000 0.997 41 T HN 0.959 nan 8.240 nan 0.000 0.443 42 G N 3.561 112.414 108.800 0.089 0.000 2.480 42 G HA2 -0.290 3.671 3.960 0.000 0.000 0.246 42 G HA3 -0.290 3.671 3.960 0.000 0.000 0.246 42 G C 0.663 175.431 174.900 -0.219 0.000 1.073 42 G CA 0.756 45.785 45.100 -0.119 0.000 0.643 42 G HN 1.390 nan 8.290 nan 0.000 0.525 43 S N 0.750 116.366 115.700 -0.140 0.000 2.701 43 S HA 0.461 4.931 4.470 0.000 0.000 0.317 43 S C 1.633 176.184 174.600 -0.082 0.000 1.149 43 S CA 0.314 58.447 58.200 -0.113 0.000 1.052 43 S CB 0.698 63.845 63.200 -0.087 0.000 1.257 43 S HN 0.662 nan 8.310 nan 0.000 0.532 44 V N 4.918 124.802 119.914 -0.051 0.000 2.667 44 V HA -0.066 4.054 4.120 0.000 0.000 0.252 44 V C 2.090 178.188 176.094 0.007 0.000 1.065 44 V CA 1.558 63.859 62.300 0.002 0.000 1.083 44 V CB -0.635 31.250 31.823 0.104 0.000 0.692 44 V HN 0.652 nan 8.190 nan 0.000 0.468 45 E N 0.406 120.612 120.200 0.010 0.000 2.077 45 E HA -0.089 4.261 4.350 0.000 0.000 0.193 45 E C 1.533 178.139 176.600 0.010 0.000 0.989 45 E CA 0.860 57.280 56.400 0.033 0.000 0.800 45 E CB -0.363 29.363 29.700 0.044 0.000 0.746 45 E HN 0.529 nan 8.360 nan 0.000 0.452 49 D N 1.679 122.106 120.400 0.045 0.000 2.178 49 D HA -0.051 4.590 4.640 0.000 0.000 0.202 49 D C 1.835 178.144 176.300 0.015 0.000 0.974 49 D CA 1.299 55.337 54.000 0.063 0.000 0.841 49 D CB -0.012 40.815 40.800 0.045 0.000 0.953 49 D HN 0.227 nan 8.370 nan 0.000 0.478 50 A N 1.453 124.247 122.820 -0.043 0.000 1.902 50 A HA -0.213 4.107 4.320 0.000 0.000 0.217 50 A C 2.100 179.627 177.584 -0.094 0.000 1.181 50 A CA 1.342 53.329 52.037 -0.084 0.000 0.623 50 A CB -0.345 18.571 19.000 -0.140 0.000 0.818 50 A HN 0.121 nan 8.150 nan 0.000 0.443 51 K N -1.028 119.306 120.400 -0.110 0.000 2.009 51 K HA -0.145 4.175 4.320 0.000 0.000 0.210 51 K C 1.924 178.520 176.600 -0.008 0.000 1.049 51 K CA 1.494 57.691 56.287 -0.149 0.000 0.929 51 K CB -0.398 31.848 32.500 -0.422 0.000 0.714 51 K HN 0.361 nan 8.250 nan 0.000 0.440 52 L N 1.189 122.473 121.223 0.102 0.000 2.056 52 L HA -0.111 4.229 4.340 0.000 0.000 0.207 52 L C 1.823 178.763 176.870 0.115 0.000 1.078 52 L CA 1.565 56.531 54.840 0.209 0.000 0.749 52 L CB -0.201 42.020 42.059 0.270 0.000 0.901 52 L HN 0.146 nan 8.230 nan 0.000 0.433 53 L N -0.950 120.315 121.223 0.070 0.000 2.554 53 L HA 0.018 4.358 4.340 0.000 0.000 0.226 53 L C 0.452 177.346 176.870 0.040 0.000 1.137 53 L CA 0.567 55.438 54.840 0.052 0.000 0.863 53 L CB -0.425 41.656 42.059 0.036 0.000 0.985 53 L HN 0.359 nan 8.230 nan 0.000 0.451 54 D N 0.233 120.642 120.400 0.014 0.000 2.716 54 D HA -0.163 4.478 4.640 0.000 0.000 0.239 54 D C -0.597 175.721 176.300 0.029 0.000 1.125 54 D CA 0.198 54.204 54.000 0.011 0.000 0.681 54 D CB -0.926 39.931 40.800 0.095 0.000 1.070 54 D HN -0.058 nan 8.370 nan 0.000 0.432 55 V N 1.566 121.440 119.914 -0.066 0.000 2.481 55 V HA 0.429 4.549 4.120 0.000 0.000 0.286 55 V C 0.360 176.362 176.094 -0.153 0.000 1.042 55 V CA -0.442 61.850 62.300 -0.013 0.000 0.928 55 V CB 1.683 33.488 31.823 -0.030 0.000 0.986 55 V HN 0.280 nan 8.190 nan 0.000 0.462 56 H N 5.059 124.102 119.070 -0.045 0.000 2.643 56 H HA 0.360 4.916 4.556 0.000 0.000 0.259 56 H C -2.295 172.995 175.328 -0.064 0.000 1.298 56 H CA -1.788 54.224 56.048 -0.059 0.000 1.301 56 H CB 0.455 30.191 29.762 -0.044 0.000 1.422 56 H HN 0.490 nan 8.280 nan 0.000 0.521 57 P HA -0.049 nan 4.420 nan 0.000 0.269 57 P C 0.687 177.968 177.300 -0.032 0.000 1.215 57 P CA -0.191 62.883 63.100 -0.044 0.000 0.780 57 P CB 1.649 33.293 31.700 -0.093 0.000 0.898 58 Q N 1.728 121.517 119.800 -0.019 0.000 2.123 58 Q HA 0.019 4.359 4.340 0.000 0.000 0.199 58 Q C 0.635 176.634 176.000 -0.001 0.000 0.966 58 Q CA 1.154 56.955 55.803 -0.004 0.000 0.845 58 Q CB -0.190 28.548 28.738 -0.001 0.000 0.907 58 Q HN 0.670 nan 8.270 nan 0.000 0.439 59 G N -0.045 108.747 108.800 -0.013 0.000 2.530 59 G HA2 0.671 4.631 3.960 0.000 0.000 0.316 59 G HA3 0.671 4.631 3.960 0.000 0.000 0.316 59 G C -1.579 173.308 174.900 -0.023 0.000 1.298 59 G CA -0.082 45.022 45.100 0.007 0.000 0.948 59 G HN 0.329 nan 8.290 nan 0.000 0.486 60 A N 1.898 124.727 122.820 0.015 0.000 2.527 60 A HA 0.798 5.118 4.320 0.000 0.000 0.293 60 A C -0.349 177.324 177.584 0.148 0.000 1.117 60 A CA -0.800 51.213 52.037 -0.040 0.000 0.723 60 A CB 1.068 19.882 19.000 -0.310 0.000 1.313 60 A HN 0.715 nan 8.150 nan 0.000 0.411 61 I N 2.001 122.616 120.570 0.076 0.000 2.588 61 I HA 0.227 4.397 4.170 0.000 0.000 0.283 61 I C 0.745 177.040 176.117 0.296 0.000 1.119 61 I CA 0.200 61.534 61.300 0.057 0.000 1.419 61 I CB 1.171 39.075 38.000 -0.159 0.000 1.394 61 I HN 0.661 nan 8.210 nan 0.000 0.562 62 S N 5.897 121.642 115.700 0.076 0.000 2.475 62 S HA 0.624 5.095 4.470 0.000 0.000 0.298 62 S C -0.792 173.777 174.600 -0.052 0.000 1.119 62 S CA -0.726 57.532 58.200 0.096 0.000 1.085 62 S CB 1.045 64.150 63.200 -0.159 0.000 1.028 62 S HN 0.297 nan 8.310 nan 0.000 0.489 63 F N 1.407 121.377 119.950 0.034 0.000 2.375 63 F HA 0.513 5.040 4.527 0.000 0.000 0.361 63 F C 1.004 176.805 175.800 0.001 0.000 1.117 63 F CA -0.956 57.064 58.000 0.034 0.000 1.037 63 F CB 0.792 39.843 39.000 0.085 0.000 1.192 63 F HN 0.793 nan 8.300 nan 0.000 0.452 64 S N 2.061 117.817 115.700 0.093 0.000 3.749 64 S HA -0.077 4.393 4.470 0.000 0.000 0.348 64 S C 1.274 175.881 174.600 0.011 0.000 1.045 64 S CA 0.774 59.002 58.200 0.047 0.000 1.051 64 S CB -1.511 61.733 63.200 0.072 0.000 0.898 64 S HN 1.690 nan 8.310 nan 0.000 0.472 65 G N 0.329 109.111 108.800 -0.030 0.000 2.184 65 G HA2 -0.359 3.601 3.960 0.000 0.000 0.264 65 G HA3 -0.359 3.601 3.960 0.000 0.000 0.264 65 G C -0.144 174.674 174.900 -0.136 0.000 0.975 65 G CA 1.218 46.271 45.100 -0.078 0.000 0.642 65 G HN 1.193 nan 8.290 nan 0.000 0.536 66 K N -1.524 118.813 120.400 -0.106 0.000 2.466 66 K HA 0.780 5.100 4.320 0.000 0.000 0.277 66 K C -1.335 175.218 176.600 -0.079 0.000 1.039 66 K CA -1.356 54.821 56.287 -0.183 0.000 0.904 66 K CB 0.933 33.401 32.500 -0.054 0.000 1.506 66 K HN 0.022 nan 8.250 nan 0.000 0.441 67 F N 1.205 121.226 119.950 0.118 0.000 2.385 67 F HA 0.391 4.918 4.527 0.000 0.000 0.360 67 F C -2.188 173.659 175.800 0.078 0.000 1.122 67 F CA -2.481 55.599 58.000 0.134 0.000 1.090 67 F CB 0.970 40.031 39.000 0.102 0.000 1.150 67 F HN 0.295 nan 8.300 nan 0.000 0.472 68 P HA -0.016 nan 4.420 nan 0.000 0.266 68 P C -0.092 177.222 177.300 0.023 0.000 1.193 68 P CA 0.043 63.168 63.100 0.043 0.000 0.770 68 P CB 0.626 32.250 31.700 -0.127 0.000 0.836 72 K N 1.061 121.480 120.400 0.031 0.000 2.283 72 K HA -0.126 4.194 4.320 0.000 0.000 0.202 72 K C 1.603 178.197 176.600 -0.010 0.000 1.048 72 K CA 1.598 57.900 56.287 0.025 0.000 0.948 72 K CB -0.147 32.385 32.500 0.053 0.000 0.742 72 K HN 0.390 nan 8.250 nan 0.000 0.458 73 D N 1.201 121.581 120.400 -0.032 0.000 2.219 73 D HA -0.160 4.481 4.640 0.000 0.000 0.205 73 D C 1.513 177.749 176.300 -0.106 0.000 0.970 73 D CA 1.022 55.002 54.000 -0.034 0.000 0.851 73 D CB -0.084 40.686 40.800 -0.050 0.000 0.943 73 D HN 0.362 nan 8.370 nan 0.000 0.488 74 I N -1.892 118.571 120.570 -0.178 0.000 4.082 74 I HA 0.206 4.377 4.170 0.000 0.000 0.337 74 I C 1.266 177.222 176.117 -0.269 0.000 1.352 74 I CA 0.057 61.144 61.300 -0.356 0.000 1.097 74 I CB 0.058 37.861 38.000 -0.328 0.000 1.048 74 I HN -0.061 nan 8.210 nan 0.000 0.393 75 T N -2.327 112.082 114.554 -0.242 0.000 3.214 75 T HA 0.136 4.486 4.350 0.000 0.000 0.264 75 T C 1.006 175.617 174.700 -0.148 0.000 1.012 75 T CA 0.186 62.062 62.100 -0.373 0.000 0.901 75 T CB -0.700 67.609 68.868 -0.931 0.000 1.070 75 T HN 0.482 nan 8.240 nan 0.000 0.561 76 D N 1.814 122.214 120.400 0.000 0.000 2.350 76 D HA -0.097 4.543 4.640 0.000 0.000 0.216 76 D C 1.073 177.408 176.300 0.058 0.000 0.968 76 D CA 0.592 54.630 54.000 0.063 0.000 0.894 76 D CB 0.019 40.884 40.800 0.107 0.000 0.909 76 D HN 0.421 nan 8.370 nan 0.000 0.520 77 K N -0.262 120.168 120.400 0.050 0.000 2.706 77 K HA 0.459 4.779 4.320 0.000 0.000 0.203 77 K C -0.471 176.144 176.600 0.025 0.000 1.102 77 K CA -0.293 56.017 56.287 0.039 0.000 1.058 77 K CB 1.798 34.319 32.500 0.036 0.000 0.779 77 K HN 0.083 nan 8.250 nan 0.000 0.483 78 A N 0.817 123.641 122.820 0.006 0.000 2.356 78 A HA 0.593 4.914 4.320 0.000 0.000 0.323 78 A C -0.713 176.961 177.584 0.148 0.000 1.119 78 A CA -0.628 51.413 52.037 0.006 0.000 0.790 78 A CB 1.175 20.081 19.000 -0.156 0.000 1.273 78 A HN 0.011 nan 8.150 nan 0.000 0.452 79 E N 0.669 120.966 120.200 0.161 0.000 2.221 79 E HA 0.460 4.810 4.350 0.000 0.000 0.268 79 E C -2.688 174.080 176.600 0.280 0.000 0.933 79 E CA -1.926 54.597 56.400 0.205 0.000 0.809 79 E CB 1.417 31.176 29.700 0.098 0.000 1.190 79 E HN 0.308 nan 8.360 nan 0.000 0.406 80 P HA 0.015 nan 4.420 nan 0.000 0.268 80 P C 0.599 177.950 177.300 0.086 0.000 1.204 80 P CA 0.338 63.534 63.100 0.160 0.000 0.768 80 P CB 0.511 32.173 31.700 -0.063 0.000 0.842 81 T N -0.259 114.341 114.554 0.078 0.000 3.054 81 T HA 0.495 4.845 4.350 0.000 0.000 0.255 81 T C 0.676 175.371 174.700 -0.009 0.000 1.035 81 T CA 0.218 62.333 62.100 0.025 0.000 0.941 81 T CB -0.529 68.353 68.868 0.023 0.000 1.026 81 T HN 0.688 nan 8.240 nan 0.000 0.533 82 G N 0.771 109.558 108.800 -0.021 0.000 2.408 82 G HA2 0.130 4.091 3.960 0.000 0.000 0.682 82 G HA3 0.130 4.091 3.960 0.000 0.000 0.682 82 G C -1.148 173.700 174.900 -0.085 0.000 1.303 82 G CA -0.852 44.217 45.100 -0.053 0.000 0.966 82 G HN 0.414 nan 8.290 nan 0.000 0.560 83 E N 0.301 120.439 120.200 -0.103 0.000 2.408 83 E HA 0.445 4.795 4.350 0.000 0.000 0.259 83 E C 1.255 177.752 176.600 -0.171 0.000 1.110 83 E CA -0.041 56.259 56.400 -0.167 0.000 0.929 83 E CB 0.557 30.184 29.700 -0.122 0.000 0.971 83 E HN 0.685 nan 8.360 nan 0.000 0.438 87 P HA -0.113 nan 4.420 nan 0.000 0.260 87 P C -0.356 176.864 177.300 -0.132 0.000 1.172 87 P CA 0.177 63.180 63.100 -0.162 0.000 0.760 87 P CB 0.549 32.020 31.700 -0.382 0.000 0.773 88 N N 4.501 123.150 118.700 -0.085 0.000 2.602 88 N HA 0.041 4.781 4.740 0.000 0.000 0.238 88 N C 1.349 176.819 175.510 -0.067 0.000 1.084 88 N CA -0.374 52.634 53.050 -0.070 0.000 0.952 88 N CB 0.132 38.589 38.487 -0.050 0.000 1.244 88 N HN 0.158 nan 8.380 nan 0.000 0.512 89 I N 1.928 122.450 120.570 -0.079 0.000 2.264 89 I HA -0.237 3.933 4.170 0.000 0.000 0.248 89 I C 2.081 178.170 176.117 -0.047 0.000 1.111 89 I CA 1.079 62.338 61.300 -0.069 0.000 1.382 89 I CB -0.821 37.135 38.000 -0.074 0.000 1.060 89 I HN 0.621 nan 8.210 nan 0.000 0.418 90 E N 1.315 121.490 120.200 -0.041 0.000 2.077 90 E HA -0.217 4.133 4.350 0.000 0.000 0.193 90 E C 2.185 178.770 176.600 -0.024 0.000 0.989 90 E CA 1.190 57.572 56.400 -0.030 0.000 0.800 90 E CB 0.166 29.849 29.700 -0.028 0.000 0.746 90 E HN 0.452 nan 8.360 nan 0.000 0.452 91 K N 0.277 120.662 120.400 -0.025 0.000 2.002 91 K HA -0.124 4.196 4.320 0.000 0.000 0.209 91 K C 2.267 178.859 176.600 -0.013 0.000 1.048 91 K CA 1.420 57.697 56.287 -0.015 0.000 0.930 91 K CB -0.180 32.312 32.500 -0.013 0.000 0.714 91 K HN 0.199 nan 8.250 nan 0.000 0.438 92 I N 1.449 122.007 120.570 -0.020 0.000 2.163 92 I HA -0.331 3.839 4.170 0.000 0.000 0.243 92 I C 2.325 178.432 176.117 -0.017 0.000 1.085 92 I CA 1.360 62.649 61.300 -0.019 0.000 1.347 92 I CB -0.440 37.542 38.000 -0.030 0.000 1.044 92 I HN 0.146 nan 8.210 nan 0.000 0.408 93 L N 0.396 121.607 121.223 -0.021 0.000 2.043 93 L HA -0.214 4.126 4.340 0.000 0.000 0.212 93 L C 1.748 178.611 176.870 -0.011 0.000 1.075 93 L CA 0.963 55.793 54.840 -0.017 0.000 0.752 93 L CB -0.594 41.453 42.059 -0.020 0.000 0.891 93 L HN 0.356 nan 8.230 nan 0.000 0.432 97 P HA 0.111 nan 4.420 nan 0.000 0.274 97 P C -0.240 177.056 177.300 -0.007 0.000 1.237 97 P CA 0.009 63.104 63.100 -0.008 0.000 0.793 97 P CB 1.010 32.703 31.700 -0.012 0.000 0.977 98 D N -0.511 119.884 120.400 -0.009 0.000 2.194 98 D HA 0.010 4.650 4.640 0.000 0.000 0.204 98 D C 0.533 176.828 176.300 -0.010 0.000 0.964 98 D CA 1.128 55.124 54.000 -0.006 0.000 0.846 98 D CB 0.368 41.165 40.800 -0.006 0.000 0.962 98 D HN 0.102 nan 8.370 nan 0.000 0.490 99 V N 0.352 120.253 119.914 -0.021 0.000 3.048 99 V HA 0.381 4.501 4.120 0.000 0.000 0.303 99 V C -1.730 174.339 176.094 -0.042 0.000 1.214 99 V CA -0.828 61.452 62.300 -0.034 0.000 0.984 99 V CB 2.597 34.388 31.823 -0.054 0.000 1.054 99 V HN -0.158 nan 8.190 nan 0.000 0.430 100 I N 6.166 126.708 120.570 -0.046 0.000 2.389 100 I HA 0.438 4.608 4.170 0.000 0.000 0.288 100 I C -0.633 175.446 176.117 -0.063 0.000 0.999 100 I CA -0.533 60.743 61.300 -0.040 0.000 1.129 100 I CB 1.749 39.738 38.000 -0.019 0.000 1.288 100 I HN 0.380 nan 8.210 nan 0.000 0.444 101 L N 6.605 127.788 121.223 -0.066 0.000 2.270 101 L HA 0.570 4.910 4.340 0.000 0.000 0.286 101 L C 0.585 177.440 176.870 -0.026 0.000 1.059 101 L CA -0.146 54.639 54.840 -0.091 0.000 0.839 101 L CB 0.882 42.871 42.059 -0.117 0.000 1.221 101 L HN 0.720 nan 8.230 nan 0.000 0.431 102 A N 2.983 125.812 122.820 0.015 0.000 2.951 102 A HA 0.778 5.098 4.320 0.000 0.000 0.239 102 A C -0.038 177.557 177.584 0.018 0.000 1.623 102 A CA -0.347 51.774 52.037 0.141 0.000 0.868 102 A CB 1.411 20.566 19.000 0.258 0.000 1.712 102 A HN 0.502 nan 8.150 nan 0.000 0.558 103 S N -2.728 112.935 115.700 -0.062 0.000 2.569 103 S HA 0.455 4.925 4.470 0.000 0.000 0.280 103 S C 0.592 175.088 174.600 -0.173 0.000 1.111 103 S CA 0.257 58.309 58.200 -0.246 0.000 0.887 103 S CB 1.281 64.135 63.200 -0.576 0.000 1.095 103 S HN 1.183 nan 8.310 nan 0.000 0.476 104 T N 0.908 115.414 114.554 -0.080 0.000 3.160 104 T HA 0.163 4.513 4.350 0.000 0.000 0.257 104 T C 1.054 175.645 174.700 -0.182 0.000 1.147 104 T CA 0.456 62.544 62.100 -0.021 0.000 1.064 104 T CB -0.293 68.656 68.868 0.135 0.000 0.949 104 T HN 0.605 nan 8.240 nan 0.000 0.526 105 K N -0.026 120.152 120.400 -0.370 0.000 2.365 105 K HA 0.182 4.502 4.320 0.000 0.000 0.197 105 K C -0.289 176.192 176.600 -0.198 0.000 1.042 105 K CA 0.159 56.200 56.287 -0.410 0.000 0.987 105 K CB 0.020 32.225 32.500 -0.491 0.000 0.779 105 K HN 0.333 nan 8.250 nan 0.000 0.484 106 F N 2.628 122.532 119.950 -0.077 0.000 2.429 106 F HA 0.165 4.692 4.527 0.000 0.000 0.348 106 F C -1.604 174.173 175.800 -0.037 0.000 1.109 106 F CA -3.334 54.634 58.000 -0.053 0.000 1.232 106 F CB -0.080 38.897 39.000 -0.039 0.000 1.157 106 F HN -0.058 nan 8.300 nan 0.000 0.564 107 P HA 0.075 nan 4.420 nan 0.000 0.274 107 P C 0.388 177.733 177.300 0.076 0.000 1.246 107 P CA -0.236 62.914 63.100 0.084 0.000 0.795 107 P CB 1.058 32.788 31.700 0.050 0.000 1.006 108 E N 1.357 121.589 120.200 0.053 0.000 2.086 108 E HA -0.215 4.135 4.350 0.000 0.000 0.200 108 E C 1.672 178.287 176.600 0.024 0.000 1.012 108 E CA 1.711 58.138 56.400 0.044 0.000 0.812 108 E CB -0.363 29.357 29.700 0.034 0.000 0.743 108 E HN 0.521 nan 8.360 nan 0.000 0.453 109 K N 0.041 120.447 120.400 0.010 0.000 2.020 109 K HA -0.126 4.194 4.320 0.000 0.000 0.212 109 K C 2.331 178.911 176.600 -0.033 0.000 1.050 109 K CA 1.913 58.195 56.287 -0.009 0.000 0.929 109 K CB -0.408 32.085 32.500 -0.012 0.000 0.714 109 K HN 0.081 nan 8.250 nan 0.000 0.443 110 T N 2.125 116.650 114.554 -0.048 0.000 2.746 110 T HA -0.113 4.237 4.350 0.000 0.000 0.267 110 T C 1.931 176.548 174.700 -0.138 0.000 1.039 110 T CA 1.116 63.136 62.100 -0.133 0.000 1.142 110 T CB -0.241 68.503 68.868 -0.207 0.000 0.866 110 T HN 0.108 nan 8.240 nan 0.000 0.444 111 L N 0.630 121.828 121.223 -0.042 0.000 2.046 111 L HA -0.165 4.176 4.340 0.000 0.000 0.208 111 L C 2.948 179.814 176.870 -0.006 0.000 1.077 111 L CA 1.408 56.252 54.840 0.006 0.000 0.747 111 L CB -0.582 41.529 42.059 0.086 0.000 0.896 111 L HN 0.322 nan 8.230 nan 0.000 0.432 112 Q N -0.095 119.702 119.800 -0.005 0.000 2.096 112 Q HA -0.283 4.057 4.340 0.000 0.000 0.204 112 Q C 2.245 178.231 176.000 -0.023 0.000 0.982 112 Q CA 1.878 57.678 55.803 -0.004 0.000 0.850 112 Q CB -0.105 28.631 28.738 -0.004 0.000 0.901 112 Q HN 0.364 nan 8.270 nan 0.000 0.422 113 K N 0.907 121.278 120.400 -0.047 0.000 2.026 113 K HA -0.157 4.164 4.320 0.000 0.000 0.208 113 K C 1.907 178.469 176.600 -0.064 0.000 1.048 113 K CA 1.232 57.483 56.287 -0.059 0.000 0.929 113 K CB -0.116 32.335 32.500 -0.082 0.000 0.713 113 K HN 0.143 nan 8.250 nan 0.000 0.439 114 I N 0.985 121.503 120.570 -0.086 0.000 2.361 114 I HA -0.251 3.919 4.170 0.000 0.000 0.251 114 I C 2.106 178.202 176.117 -0.035 0.000 1.133 114 I CA 0.968 62.220 61.300 -0.079 0.000 1.413 114 I CB -0.171 37.767 38.000 -0.104 0.000 1.073 114 I HN 0.185 nan 8.210 nan 0.000 0.424 115 S N 0.216 115.906 115.700 -0.016 0.000 2.419 115 S HA -0.168 4.302 4.470 0.000 0.000 0.235 115 S C 1.976 176.576 174.600 -0.000 0.000 1.019 115 S CA 1.882 60.085 58.200 0.005 0.000 0.982 115 S CB -0.461 62.751 63.200 0.020 0.000 0.789 115 S HN 0.649 nan 8.310 nan 0.000 0.490 116 T N -0.781 113.766 114.554 -0.011 0.000 3.163 116 T HA 0.263 4.613 4.350 0.000 0.000 0.260 116 T C 1.214 175.907 174.700 -0.012 0.000 1.156 116 T CA 0.740 62.833 62.100 -0.011 0.000 1.072 116 T CB -0.106 68.753 68.868 -0.016 0.000 0.937 116 T HN 0.303 nan 8.240 nan 0.000 0.528 117 A N 0.128 122.940 122.820 -0.014 0.000 2.343 117 A HA 0.762 5.083 4.320 0.000 0.000 0.223 117 A C 1.125 178.705 177.584 -0.007 0.000 1.214 117 A CA 0.189 52.218 52.037 -0.014 0.000 0.900 117 A CB 0.209 19.195 19.000 -0.022 0.000 0.942 117 A HN 1.024 nan 8.150 nan 0.000 0.507 118 G N -1.803 106.996 108.800 -0.001 0.000 2.352 118 G HA2 0.333 4.293 3.960 0.000 0.000 0.302 118 G HA3 0.333 4.293 3.960 0.000 0.000 0.302 118 G C -0.678 174.232 174.900 0.016 0.000 1.370 118 G CA -0.245 44.858 45.100 0.005 0.000 0.918 118 G HN 0.232 nan 8.290 nan 0.000 0.610 119 T N 1.864 116.433 114.554 0.024 0.000 2.792 119 T HA 0.437 4.787 4.350 0.000 0.000 0.286 119 T C 0.304 175.019 174.700 0.025 0.000 0.970 119 T CA 0.846 62.974 62.100 0.047 0.000 1.187 119 T CB 0.253 69.154 68.868 0.055 0.000 0.915 119 T HN 0.624 nan 8.240 nan 0.000 0.529 120 T N 4.903 119.486 114.554 0.048 0.000 2.779 120 T HA 0.542 4.892 4.350 0.000 0.000 0.280 120 T C 0.152 174.840 174.700 -0.019 0.000 0.987 120 T CA -0.565 61.544 62.100 0.015 0.000 0.966 120 T CB 0.665 69.556 68.868 0.038 0.000 0.933 120 T HN 0.435 nan 8.240 nan 0.000 0.442 121 I N 5.182 125.659 120.570 -0.154 0.000 2.382 121 I HA 0.309 4.479 4.170 0.000 0.000 0.286 121 I C -2.507 173.534 176.117 -0.127 0.000 1.002 121 I CA -2.694 58.399 61.300 -0.344 0.000 1.135 121 I CB 2.138 39.747 38.000 -0.651 0.000 1.288 121 I HN 0.276 nan 8.210 nan 0.000 0.448 122 P HA 0.128 nan 4.420 nan 0.000 0.279 122 P C -0.313 177.074 177.300 0.145 0.000 1.318 122 P CA -0.175 62.984 63.100 0.098 0.000 0.819 122 P CB 0.592 32.382 31.700 0.151 0.000 0.927 123 V N 3.364 123.305 119.914 0.046 0.000 2.572 123 V HA 0.060 4.180 4.120 0.000 0.000 0.291 123 V C 1.105 177.300 176.094 0.169 0.000 1.039 123 V CA 0.001 62.348 62.300 0.079 0.000 1.055 123 V CB 0.900 32.690 31.823 -0.056 0.000 0.969 123 V HN 0.498 nan 8.190 nan 0.000 0.482 124 S N 3.540 119.409 115.700 0.282 0.000 2.537 124 S HA 0.018 4.488 4.470 0.000 0.000 0.286 124 S C 1.221 175.912 174.600 0.151 0.000 1.299 124 S CA -0.387 57.930 58.200 0.196 0.000 1.067 124 S CB 0.058 63.330 63.200 0.120 0.000 0.864 124 S HN 0.961 nan 8.310 nan 0.000 0.494 125 H N 4.455 123.533 119.070 0.014 0.000 2.539 125 H HA 0.273 4.830 4.556 0.000 0.000 0.269 125 H C 0.167 175.503 175.328 0.013 0.000 0.980 125 H CA -0.259 55.785 56.048 -0.006 0.000 1.152 125 H CB -0.426 29.309 29.762 -0.044 0.000 1.407 125 H HN 0.503 nan 8.280 nan 0.000 0.564 126 I N 1.817 122.138 120.570 -0.414 0.000 2.396 126 I HA -0.062 4.108 4.170 0.000 0.000 0.289 126 I C 1.680 177.746 176.117 -0.086 0.000 1.056 126 I CA -0.142 60.963 61.300 -0.325 0.000 1.365 126 I CB 1.451 39.294 38.000 -0.261 0.000 1.407 126 I HN 0.114 nan 8.210 nan 0.000 0.509 127 S N 4.125 119.796 115.700 -0.049 0.000 2.392 127 S HA -0.216 4.254 4.470 0.000 0.000 0.232 127 S C 2.086 176.783 174.600 0.161 0.000 1.041 127 S CA 2.228 60.451 58.200 0.038 0.000 1.026 127 S CB -0.128 63.069 63.200 -0.005 0.000 0.845 127 S HN 0.875 nan 8.310 nan 0.000 0.465 128 S N 0.504 116.266 115.700 0.104 0.000 2.507 128 S HA 0.031 4.501 4.470 0.000 0.000 0.235 128 S C 1.071 175.715 174.600 0.073 0.000 0.988 128 S CA 0.961 59.241 58.200 0.133 0.000 0.944 128 S CB -0.751 62.483 63.200 0.058 0.000 0.762 128 S HN 0.732 nan 8.310 nan 0.000 0.526 129 N N 1.077 119.810 118.700 0.055 0.000 2.314 129 N HA 0.144 4.885 4.740 0.000 0.000 0.200 129 N C 1.286 176.817 175.510 0.035 0.000 1.135 129 N CA 0.221 53.272 53.050 0.001 0.000 0.835 129 N CB -0.021 38.472 38.487 0.011 0.000 0.989 129 N HN 0.715 nan 8.380 nan 0.000 0.478 130 W N 1.650 122.939 121.300 -0.019 0.000 2.342 130 W HA -0.133 4.527 4.660 0.000 0.000 0.297 130 W C 0.781 177.292 176.519 -0.012 0.000 1.213 130 W CA 0.633 57.963 57.345 -0.025 0.000 1.251 130 W CB -0.480 28.938 29.460 -0.070 0.000 1.136 130 W HN 0.001 nan 8.180 nan 0.000 0.526 131 K N 0.782 120.654 120.400 -0.879 0.000 2.103 131 K HA -0.133 4.187 4.320 0.000 0.000 0.204 131 K C 1.876 178.310 176.600 -0.277 0.000 1.052 131 K CA 1.942 57.754 56.287 -0.792 0.000 0.945 131 K CB -0.175 31.749 32.500 -0.960 0.000 0.722 131 K HN 0.051 nan 8.250 nan 0.000 0.443 132 E N 1.018 121.121 120.200 -0.161 0.000 2.072 132 E HA -0.051 4.299 4.350 0.000 0.000 0.191 132 E C 0.397 177.081 176.600 0.139 0.000 0.985 132 E CA 0.610 57.023 56.400 0.023 0.000 0.801 132 E CB -0.092 29.641 29.700 0.055 0.000 0.750 132 E HN 0.284 nan 8.360 nan 0.000 0.452 137 L N 1.839 122.996 121.223 -0.110 0.000 2.083 137 L HA 0.136 4.476 4.340 0.000 0.000 0.209 137 L C 2.421 179.264 176.870 -0.044 0.000 1.083 137 L CA 2.608 57.399 54.840 -0.082 0.000 0.752 137 L CB -0.823 41.199 42.059 -0.063 0.000 0.899 137 L HN 0.422 nan 8.230 nan 0.000 0.433 138 A N -1.339 121.466 122.820 -0.025 0.000 1.969 138 A HA -0.221 4.099 4.320 0.000 0.000 0.218 138 A C 2.164 179.743 177.584 -0.008 0.000 1.169 138 A CA 1.626 53.659 52.037 -0.006 0.000 0.635 138 A CB -0.473 18.530 19.000 0.006 0.000 0.810 138 A HN 0.663 nan 8.150 nan 0.000 0.445 139 Q N -0.598 119.194 119.800 -0.015 0.000 2.230 139 Q HA 0.032 4.372 4.340 0.000 0.000 0.202 139 Q C 1.872 177.865 176.000 -0.013 0.000 0.963 139 Q CA 0.976 56.774 55.803 -0.007 0.000 0.866 139 Q CB -0.203 28.535 28.738 -0.000 0.000 0.931 139 Q HN 0.675 nan 8.270 nan 0.000 0.452 140 L N 0.025 121.230 121.223 -0.030 0.000 2.179 140 L HA -0.058 4.283 4.340 0.000 0.000 0.208 140 L C 2.210 179.069 176.870 -0.019 0.000 1.096 140 L CA 1.348 56.169 54.840 -0.032 0.000 0.779 140 L CB -0.200 41.824 42.059 -0.058 0.000 0.922 140 L HN 0.279 nan 8.230 nan 0.000 0.443 141 T N -4.011 110.534 114.554 -0.014 0.000 3.069 141 T HA 0.277 4.627 4.350 0.000 0.000 0.252 141 T C 1.283 175.986 174.700 0.004 0.000 1.053 141 T CA 0.290 62.388 62.100 -0.003 0.000 0.964 141 T CB 0.531 69.399 68.868 0.001 0.000 1.005 141 T HN 0.372 nan 8.240 nan 0.000 0.532 142 G N 2.085 110.887 108.800 0.003 0.000 2.246 142 G HA2 -0.260 3.700 3.960 0.000 0.000 0.273 142 G HA3 -0.260 3.700 3.960 0.000 0.000 0.273 142 G C 0.207 175.114 174.900 0.011 0.000 1.055 142 G CA 0.280 45.385 45.100 0.007 0.000 0.851 142 G HN 0.597 nan 8.290 nan 0.000 0.500 143 K N -0.659 119.748 120.400 0.012 0.000 2.726 143 K HA 0.269 4.589 4.320 0.000 0.000 0.209 143 K C 1.389 178.000 176.600 0.019 0.000 1.082 143 K CA -0.032 56.266 56.287 0.018 0.000 1.081 143 K CB 0.458 32.972 32.500 0.023 0.000 0.830 143 K HN 0.320 nan 8.250 nan 0.000 0.470 144 E N 1.407 121.615 120.200 0.015 0.000 2.070 144 E HA -0.223 4.127 4.350 0.000 0.000 0.197 144 E C 1.304 177.915 176.600 0.018 0.000 1.004 144 E CA 1.553 57.962 56.400 0.014 0.000 0.805 144 E CB 0.076 29.782 29.700 0.011 0.000 0.744 144 E HN 0.177 nan 8.360 nan 0.000 0.451 145 K N 0.500 120.911 120.400 0.019 0.000 2.063 145 K HA -0.182 4.139 4.320 0.000 0.000 0.208 145 K C 2.186 178.803 176.600 0.029 0.000 1.048 145 K CA 1.340 57.640 56.287 0.022 0.000 0.928 145 K CB -0.119 32.392 32.500 0.020 0.000 0.713 145 K HN -0.004 nan 8.250 nan 0.000 0.442 146 K N 0.746 121.165 120.400 0.032 0.000 2.026 146 K HA -0.137 4.183 4.320 0.000 0.000 0.208 146 K C 2.136 178.766 176.600 0.049 0.000 1.048 146 K CA 1.265 57.577 56.287 0.041 0.000 0.929 146 K CB -0.114 32.411 32.500 0.042 0.000 0.713 146 K HN 0.120 nan 8.250 nan 0.000 0.439 147 A N 1.627 124.474 122.820 0.044 0.000 1.883 147 A HA -0.209 4.111 4.320 0.000 0.000 0.217 147 A C 1.935 179.547 177.584 0.048 0.000 1.186 147 A CA 1.908 53.974 52.037 0.048 0.000 0.624 147 A CB -0.451 18.568 19.000 0.031 0.000 0.822 147 A HN 0.342 nan 8.150 nan 0.000 0.444 148 K N -0.637 119.783 120.400 0.033 0.000 2.097 148 K HA -0.187 4.134 4.320 0.000 0.000 0.206 148 K C 2.169 178.798 176.600 0.047 0.000 1.049 148 K CA 1.625 57.930 56.287 0.029 0.000 0.933 148 K CB -0.107 32.404 32.500 0.020 0.000 0.717 148 K HN 0.346 nan 8.250 nan 0.000 0.442 149 K N 1.690 122.121 120.400 0.051 0.000 2.057 149 K HA -0.054 4.266 4.320 0.000 0.000 0.206 149 K C 1.729 178.379 176.600 0.084 0.000 1.050 149 K CA 1.215 57.537 56.287 0.058 0.000 0.935 149 K CB -0.220 32.310 32.500 0.049 0.000 0.715 149 K HN 0.066 nan 8.250 nan 0.000 0.439 150 I N 0.360 120.989 120.570 0.098 0.000 2.226 150 I HA -0.260 3.910 4.170 0.000 0.000 0.245 150 I C 2.108 178.345 176.117 0.200 0.000 1.100 150 I CA 1.229 62.611 61.300 0.135 0.000 1.374 150 I CB -0.230 37.853 38.000 0.139 0.000 1.057 150 I HN 0.125 nan 8.210 nan 0.000 0.413 151 I N 0.684 121.363 120.570 0.181 0.000 2.252 151 I HA -0.241 3.929 4.170 0.000 0.000 0.245 151 I C 2.822 179.073 176.117 0.224 0.000 1.102 151 I CA 1.216 62.651 61.300 0.225 0.000 1.385 151 I CB -0.527 37.505 38.000 0.053 0.000 1.064 151 I HN 0.165 nan 8.210 nan 0.000 0.414 152 A N 0.706 123.607 122.820 0.135 0.000 1.902 152 A HA -0.241 4.079 4.320 0.000 0.000 0.217 152 A C 1.891 179.542 177.584 0.112 0.000 1.181 152 A CA 2.178 54.278 52.037 0.105 0.000 0.623 152 A CB -0.628 18.410 19.000 0.064 0.000 0.818 152 A HN 0.326 nan 8.150 nan 0.000 0.443 153 D N -1.907 118.565 120.400 0.119 0.000 2.144 153 D HA -0.138 4.502 4.640 0.000 0.000 0.199 153 D C 1.655 178.021 176.300 0.110 0.000 0.984 153 D CA 1.454 55.510 54.000 0.093 0.000 0.834 153 D CB -0.385 40.467 40.800 0.086 0.000 0.955 153 D HN 0.613 nan 8.370 nan 0.000 0.465 154 Y N 1.688 122.037 120.300 0.082 0.000 2.145 154 Y HA -0.171 4.380 4.550 0.000 0.000 0.286 154 Y C 1.944 177.895 175.900 0.085 0.000 1.145 154 Y CA 1.666 59.816 58.100 0.083 0.000 1.148 154 Y CB -0.072 38.486 38.460 0.164 0.000 0.981 154 Y HN -0.024 nan 8.280 nan 0.000 0.507 155 E N -0.513 119.777 120.200 0.150 0.000 2.077 155 E HA -0.287 4.063 4.350 0.000 0.000 0.193 155 E C 2.131 178.696 176.600 -0.059 0.000 0.989 155 E CA 1.275 57.701 56.400 0.044 0.000 0.800 155 E CB -0.193 29.591 29.700 0.141 0.000 0.746 155 E HN 0.384 nan 8.360 nan 0.000 0.452 156 Q N 1.314 121.099 119.800 -0.026 0.000 2.046 156 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 156 Q C 1.528 177.477 176.000 -0.085 0.000 0.975 156 Q CA 1.678 57.458 55.803 -0.039 0.000 0.836 156 Q CB -0.161 28.570 28.738 -0.011 0.000 0.896 156 Q HN 0.186 nan 8.270 nan 0.000 0.428 157 D N -0.211 120.121 120.400 -0.114 0.000 2.117 157 D HA -0.156 4.484 4.640 0.000 0.000 0.197 157 D C 1.882 178.057 176.300 -0.210 0.000 0.987 157 D CA 1.006 54.919 54.000 -0.146 0.000 0.829 157 D CB -0.214 40.499 40.800 -0.145 0.000 0.961 157 D HN 0.248 nan 8.370 nan 0.000 0.460 158 L N 1.677 122.701 121.223 -0.331 0.000 1.989 158 L HA -0.188 4.153 4.340 0.000 0.000 0.211 158 L C 2.200 178.966 176.870 -0.174 0.000 1.071 158 L CA 1.917 56.556 54.840 -0.336 0.000 0.749 158 L CB -0.634 41.151 42.059 -0.457 0.000 0.890 158 L HN -0.136 nan 8.230 nan 0.000 0.431 159 K N -0.598 119.727 120.400 -0.126 0.000 2.044 159 K HA -0.290 4.030 4.320 0.000 0.000 0.210 159 K C 2.165 178.724 176.600 -0.069 0.000 1.049 159 K CA 2.083 58.326 56.287 -0.073 0.000 0.927 159 K CB -0.289 32.182 32.500 -0.047 0.000 0.713 159 K HN 0.547 nan 8.250 nan 0.000 0.443 160 E N 0.482 120.636 120.200 -0.077 0.000 2.023 160 E HA -0.222 4.128 4.350 0.000 0.000 0.196 160 E C 2.056 178.611 176.600 -0.074 0.000 1.003 160 E CA 1.847 58.207 56.400 -0.067 0.000 0.809 160 E CB -0.151 29.509 29.700 -0.068 0.000 0.755 160 E HN 0.357 nan 8.360 nan 0.000 0.449 161 I N 0.836 121.347 120.570 -0.098 0.000 2.151 161 I HA -0.352 3.818 4.170 0.000 0.000 0.243 161 I C 2.509 178.576 176.117 -0.082 0.000 1.080 161 I CA 1.530 62.768 61.300 -0.103 0.000 1.339 161 I CB -0.239 37.679 38.000 -0.136 0.000 1.039 161 I HN 0.097 nan 8.210 nan 0.000 0.409 162 K N 0.109 120.464 120.400 -0.075 0.000 2.057 162 K HA -0.192 4.128 4.320 0.000 0.000 0.207 162 K C 2.140 178.717 176.600 -0.038 0.000 1.049 162 K CA 2.093 58.350 56.287 -0.051 0.000 0.931 162 K CB -0.431 32.045 32.500 -0.040 0.000 0.714 162 K HN 0.532 nan 8.250 nan 0.000 0.440 163 T N 0.110 114.641 114.554 -0.038 0.000 2.881 163 T HA -0.130 4.220 4.350 0.000 0.000 0.270 163 T C 1.574 176.256 174.700 -0.029 0.000 1.068 163 T CA 1.281 63.364 62.100 -0.029 0.000 1.131 163 T CB -0.150 68.701 68.868 -0.027 0.000 0.871 163 T HN 0.351 nan 8.240 nan 0.000 0.479 164 K N 0.376 120.753 120.400 -0.039 0.000 2.358 164 K HA 0.346 4.666 4.320 0.000 0.000 0.197 164 K C 0.477 177.054 176.600 -0.038 0.000 1.025 164 K CA -0.291 55.974 56.287 -0.037 0.000 1.104 164 K CB 0.097 32.571 32.500 -0.043 0.000 0.855 164 K HN 0.345 nan 8.250 nan 0.000 0.531 165 I N 4.609 125.155 120.570 -0.041 0.000 2.436 165 I HA -0.031 4.140 4.170 0.000 0.000 0.289 165 I C -0.342 175.763 176.117 -0.020 0.000 1.083 165 I CA -0.622 60.654 61.300 -0.040 0.000 1.372 165 I CB 0.229 38.201 38.000 -0.046 0.000 1.408 165 I HN 0.298 nan 8.210 nan 0.000 0.516 166 N N 3.996 122.688 118.700 -0.014 0.000 2.453 166 N HA -0.011 4.729 4.740 0.000 0.000 0.253 166 N C 0.229 175.745 175.510 0.010 0.000 1.252 166 N CA -0.368 52.682 53.050 -0.001 0.000 0.917 166 N CB 0.430 38.919 38.487 0.003 0.000 1.117 166 N HN 0.428 nan 8.380 nan 0.000 0.442 167 D N 0.073 120.481 120.400 0.014 0.000 2.172 167 D HA -0.268 4.373 4.640 0.000 0.000 0.196 167 D C 1.400 177.720 176.300 0.034 0.000 0.999 167 D CA 1.521 55.535 54.000 0.023 0.000 0.856 167 D CB -0.039 40.773 40.800 0.020 0.000 0.934 167 D HN 0.759 nan 8.370 nan 0.000 0.453 168 K N 0.264 120.685 120.400 0.034 0.000 2.152 168 K HA -0.147 4.173 4.320 0.000 0.000 0.206 168 K C 1.840 178.483 176.600 0.072 0.000 1.048 168 K CA 1.395 57.711 56.287 0.047 0.000 0.933 168 K CB -0.023 32.504 32.500 0.045 0.000 0.721 168 K HN 0.187 nan 8.250 nan 0.000 0.447 169 A N 0.785 123.644 122.820 0.065 0.000 1.943 169 A HA -0.003 4.317 4.320 0.000 0.000 0.213 169 A C 1.710 179.342 177.584 0.080 0.000 1.181 169 A CA 0.747 52.836 52.037 0.087 0.000 0.653 169 A CB -0.112 18.899 19.000 0.020 0.000 0.833 169 A HN 0.231 nan 8.150 nan 0.000 0.451 170 K N 0.249 120.681 120.400 0.053 0.000 2.097 170 K HA -0.115 4.205 4.320 0.000 0.000 0.206 170 K C 0.262 176.908 176.600 0.076 0.000 1.049 170 K CA 1.426 57.746 56.287 0.056 0.000 0.933 170 K CB -0.138 32.384 32.500 0.037 0.000 0.717 170 K HN 0.360 nan 8.250 nan 0.000 0.442 171 D N 0.876 121.318 120.400 0.070 0.000 2.342 171 D HA -0.004 4.637 4.640 0.000 0.000 0.221 171 D C 0.366 176.717 176.300 0.085 0.000 1.101 171 D CA 0.171 54.212 54.000 0.070 0.000 0.837 171 D CB 0.290 41.120 40.800 0.050 0.000 0.938 171 D HN 0.137 nan 8.370 nan 0.000 0.508 172 S N -0.022 115.747 115.700 0.115 0.000 2.645 172 S HA 0.257 4.727 4.470 0.000 0.000 0.266 172 S C 0.228 174.927 174.600 0.165 0.000 1.258 172 S CA -0.766 57.515 58.200 0.136 0.000 0.990 172 S CB 2.137 65.456 63.200 0.198 0.000 0.967 172 S HN -0.065 nan 8.310 nan 0.000 0.556 173 K N 0.820 121.308 120.400 0.147 0.000 2.264 173 K HA 0.572 4.892 4.320 0.000 0.000 0.277 173 K C -0.766 175.976 176.600 0.236 0.000 1.067 173 K CA -0.459 55.928 56.287 0.167 0.000 0.900 173 K CB 0.453 33.013 32.500 0.099 0.000 1.124 173 K HN 0.783 nan 8.250 nan 0.000 0.469 174 A N 4.380 127.403 122.820 0.338 0.000 2.342 174 A HA 0.668 4.988 4.320 0.000 0.000 0.323 174 A C -1.657 176.187 177.584 0.433 0.000 1.125 174 A CA -0.803 51.479 52.037 0.409 0.000 0.785 174 A CB 1.079 20.335 19.000 0.427 0.000 1.221 174 A HN 0.652 nan 8.150 nan 0.000 0.463 175 L N 2.352 123.821 121.223 0.410 0.000 2.388 175 L HA 0.755 5.096 4.340 0.000 0.000 0.264 175 L C -1.278 175.853 176.870 0.435 0.000 0.998 175 L CA -0.426 54.652 54.840 0.397 0.000 0.817 175 L CB 2.407 44.643 42.059 0.296 0.000 1.338 175 L HN 0.435 nan 8.230 nan 0.000 0.414 176 V N 5.540 125.695 119.914 0.403 0.000 2.409 176 V HA 0.562 4.682 4.120 0.000 0.000 0.291 176 V C -0.159 176.226 176.094 0.485 0.000 1.020 176 V CA -0.425 62.131 62.300 0.427 0.000 0.848 176 V CB 1.375 33.369 31.823 0.284 0.000 0.990 176 V HN 0.720 nan 8.190 nan 0.000 0.430 177 I N 2.359 123.217 120.570 0.480 0.000 2.689 177 I HA 0.788 4.958 4.170 0.000 0.000 0.299 177 I C -0.641 175.785 176.117 0.514 0.000 1.059 177 I CA -0.962 60.618 61.300 0.466 0.000 1.055 177 I CB 2.173 40.379 38.000 0.343 0.000 1.243 177 I HN 0.609 nan 8.210 nan 0.000 0.425 178 R N 5.479 126.298 120.500 0.531 0.000 2.621 178 R HA 0.666 5.006 4.340 0.000 0.000 0.292 178 R C -1.740 174.794 176.300 0.389 0.000 0.969 178 R CA -0.726 55.658 56.100 0.475 0.000 0.887 178 R CB 1.979 32.558 30.300 0.465 0.000 1.180 178 R HN 0.824 nan 8.270 nan 0.000 0.450 179 I N 4.596 125.354 120.570 0.312 0.000 2.312 179 I HA 0.391 4.561 4.170 0.000 0.000 0.290 179 I C 0.081 176.285 176.117 0.145 0.000 1.008 179 I CA -0.434 61.016 61.300 0.250 0.000 1.226 179 I CB 1.328 39.526 38.000 0.331 0.000 1.371 179 I HN 0.432 nan 8.210 nan 0.000 0.468 180 R N 4.928 125.586 120.500 0.263 0.000 2.561 180 R HA 0.393 4.733 4.340 0.000 0.000 0.297 180 R C -0.525 175.891 176.300 0.194 0.000 0.969 180 R CA -0.728 55.480 56.100 0.179 0.000 0.879 180 R CB 1.726 32.125 30.300 0.164 0.000 1.178 180 R HN 0.559 nan 8.270 nan 0.000 0.445 181 Q N 0.804 120.647 119.800 0.071 0.000 2.461 181 Q HA -0.268 4.072 4.340 0.000 0.000 0.273 181 Q C 0.681 176.727 176.000 0.076 0.000 1.163 181 Q CA 0.896 56.741 55.803 0.071 0.000 0.929 181 Q CB -1.397 27.399 28.738 0.097 0.000 1.334 181 Q HN 1.228 nan 8.270 nan 0.000 0.499 182 G N -1.192 107.655 108.800 0.078 0.000 2.184 182 G HA2 -0.359 3.602 3.960 0.000 0.000 0.264 182 G HA3 -0.359 3.602 3.960 0.000 0.000 0.264 182 G C -0.050 174.869 174.900 0.032 0.000 0.975 182 G CA 0.429 45.578 45.100 0.080 0.000 0.642 182 G HN 0.524 nan 8.290 nan 0.000 0.536 183 N N -0.422 118.282 118.700 0.007 0.000 2.492 183 N HA 0.671 5.412 4.740 0.000 0.000 0.289 183 N C -0.070 175.270 175.510 -0.283 0.000 1.133 183 N CA -0.700 52.234 53.050 -0.193 0.000 0.961 183 N CB 1.429 39.691 38.487 -0.375 0.000 1.186 183 N HN 0.204 nan 8.380 nan 0.000 0.493 184 I N 2.028 122.384 120.570 -0.357 0.000 2.331 184 I HA 0.259 4.429 4.170 0.000 0.000 0.292 184 I C -0.959 174.895 176.117 -0.438 0.000 0.998 184 I CA -0.375 60.799 61.300 -0.209 0.000 1.267 184 I CB 0.338 38.303 38.000 -0.058 0.000 1.386 184 I HN 0.384 nan 8.210 nan 0.000 0.476 185 Y N 6.090 126.405 120.300 0.025 0.000 2.462 185 Y HA 0.630 5.181 4.550 0.000 0.000 0.346 185 Y C 0.158 175.962 175.900 -0.160 0.000 0.976 185 Y CA -0.951 57.074 58.100 -0.126 0.000 1.044 185 Y CB 1.810 40.134 38.460 -0.227 0.000 1.230 185 Y HN 0.353 nan 8.280 nan 0.000 0.455 186 I N -1.055 119.431 120.570 -0.139 0.000 3.023 186 I HA 0.765 4.935 4.170 0.000 0.000 0.312 186 I C -1.685 174.170 176.117 -0.436 0.000 1.056 186 I CA -1.228 60.034 61.300 -0.063 0.000 1.033 186 I CB 2.605 40.653 38.000 0.079 0.000 1.233 186 I HN 0.474 nan 8.210 nan 0.000 0.462 187 Y N 0.170 120.582 120.300 0.186 0.000 2.634 187 Y HA 0.598 5.148 4.550 0.000 0.000 0.340 187 Y C -2.552 173.434 175.900 0.143 0.000 1.058 187 Y CA -2.398 55.788 58.100 0.142 0.000 1.081 187 Y CB 1.327 39.873 38.460 0.144 0.000 1.295 187 Y HN 0.336 nan 8.280 nan 0.000 0.487 188 P HA -0.024 nan 4.420 nan 0.000 0.269 188 P C 0.528 177.952 177.300 0.206 0.000 1.217 188 P CA 0.180 63.386 63.100 0.177 0.000 0.783 188 P CB 0.703 32.486 31.700 0.139 0.000 0.898 189 E N 0.931 121.223 120.200 0.153 0.000 2.204 189 E HA -0.244 4.107 4.350 0.000 0.000 0.195 189 E C 0.721 177.437 176.600 0.193 0.000 0.990 189 E CA 1.296 57.806 56.400 0.184 0.000 0.821 189 E CB -0.020 29.721 29.700 0.069 0.000 0.750 189 E HN 0.450 nan 8.360 nan 0.000 0.477 190 Q N -0.046 119.830 119.800 0.126 0.000 2.204 190 Q HA 0.195 4.535 4.340 0.000 0.000 0.209 190 Q C -0.820 175.216 176.000 0.060 0.000 0.861 190 Q CA -0.389 55.467 55.803 0.087 0.000 0.971 190 Q CB 1.712 30.486 28.738 0.061 0.000 1.095 190 Q HN 0.031 nan 8.270 nan 0.000 0.486 191 V N 0.270 120.239 119.914 0.093 0.000 2.919 191 V HA 0.280 4.400 4.120 0.000 0.000 0.316 191 V C -0.098 176.025 176.094 0.048 0.000 1.077 191 V CA -0.815 61.526 62.300 0.068 0.000 0.977 191 V CB 1.331 33.230 31.823 0.127 0.000 1.039 191 V HN 0.314 nan 8.190 nan 0.000 0.441 192 Y N 2.123 122.255 120.300 -0.281 0.000 2.903 192 Y HA -0.374 4.176 4.550 0.000 0.000 0.466 192 Y C 0.967 176.546 175.900 -0.536 0.000 1.201 192 Y CA 1.205 58.990 58.100 -0.525 0.000 2.493 192 Y CB -1.324 36.726 38.460 -0.683 0.000 1.237 192 Y HN 0.521 nan 8.280 nan 0.000 0.633 193 F N 1.079 120.553 119.950 -0.794 0.000 2.604 193 F HA 0.004 4.531 4.527 0.000 0.000 0.298 193 F C 2.039 177.358 175.800 -0.802 0.000 1.131 193 F CA 1.446 58.834 58.000 -1.020 0.000 1.457 193 F CB -0.680 37.382 39.000 -1.562 0.000 1.095 193 F HN 0.378 nan 8.300 nan 0.000 0.574 194 N N -0.182 118.356 118.700 -0.270 0.000 2.205 194 N HA -0.198 4.542 4.740 0.000 0.000 0.186 194 N C 2.019 177.466 175.510 -0.106 0.000 1.015 194 N CA 1.266 54.215 53.050 -0.168 0.000 0.862 194 N CB -0.203 38.405 38.487 0.202 0.000 0.986 194 N HN 0.268 nan 8.380 nan 0.000 0.429 195 S N -0.366 115.277 115.700 -0.094 0.000 2.419 195 S HA -0.072 4.398 4.470 0.000 0.000 0.233 195 S C 1.845 176.411 174.600 -0.058 0.000 1.016 195 S CA 1.160 59.340 58.200 -0.033 0.000 0.974 195 S CB -0.295 62.879 63.200 -0.044 0.000 0.786 195 S HN 0.173 nan 8.310 nan 0.000 0.492 196 T N 2.069 116.523 114.554 -0.166 0.000 2.939 196 T HA 0.235 4.585 4.350 0.000 0.000 0.254 196 T C 1.605 176.267 174.700 -0.063 0.000 1.041 196 T CA 0.737 62.790 62.100 -0.078 0.000 1.142 196 T CB -0.431 68.407 68.868 -0.049 0.000 0.874 196 T HN 0.260 nan 8.240 nan 0.000 0.452 197 L N 0.536 121.609 121.223 -0.250 0.000 2.017 197 L HA -0.069 4.271 4.340 0.000 0.000 0.208 197 L C 1.840 178.561 176.870 -0.248 0.000 1.073 197 L CA 1.952 56.619 54.840 -0.289 0.000 0.745 197 L CB -0.590 41.071 42.059 -0.663 0.000 0.894 197 L HN 0.282 nan 8.230 nan 0.000 0.432 198 Y N -1.470 118.851 120.300 0.035 0.000 2.464 198 Y HA 0.334 4.884 4.550 0.000 0.000 0.288 198 Y C 2.413 178.340 175.900 0.045 0.000 1.133 198 Y CA 0.365 58.493 58.100 0.047 0.000 1.223 198 Y CB -1.361 37.130 38.460 0.050 0.000 1.187 198 Y HN 0.078 nan 8.280 nan 0.000 0.539 199 G N -0.008 108.902 108.800 0.183 0.000 2.402 199 G HA2 -0.181 3.780 3.960 0.000 0.000 0.216 199 G HA3 -0.181 3.780 3.960 0.000 0.000 0.216 199 G C 1.030 175.998 174.900 0.113 0.000 1.162 199 G CA 1.504 46.684 45.100 0.134 0.000 0.777 199 G HN 0.265 nan 8.290 nan 0.000 0.539 200 D N -0.143 120.316 120.400 0.099 0.000 2.369 200 D HA 0.106 4.746 4.640 0.000 0.000 0.231 200 D C 2.620 178.955 176.300 0.059 0.000 0.967 200 D CA 0.082 54.142 54.000 0.101 0.000 0.905 200 D CB -0.157 40.731 40.800 0.145 0.000 1.044 200 D HN 0.223 nan 8.370 nan 0.000 0.487 201 L N 0.033 121.282 121.223 0.044 0.000 2.291 201 L HA 0.100 4.440 4.340 0.000 0.000 0.214 201 L C 1.528 178.427 176.870 0.048 0.000 1.120 201 L CA 0.936 55.789 54.840 0.021 0.000 0.799 201 L CB -0.212 41.849 42.059 0.003 0.000 0.925 201 L HN 0.215 nan 8.230 nan 0.000 0.446 202 G N -0.227 108.624 108.800 0.085 0.000 2.157 202 G HA2 -0.257 3.703 3.960 0.000 0.000 0.248 202 G HA3 -0.257 3.703 3.960 0.000 0.000 0.248 202 G C 0.050 175.030 174.900 0.134 0.000 0.979 202 G CA -0.240 44.921 45.100 0.101 0.000 0.650 202 G HN 0.107 nan 8.290 nan 0.000 0.529 203 L N 0.421 121.754 121.223 0.183 0.000 2.464 203 L HA 0.431 4.771 4.340 0.000 0.000 0.264 203 L C 1.127 178.178 176.870 0.300 0.000 1.199 203 L CA 0.197 55.179 54.840 0.237 0.000 0.818 203 L CB 0.593 42.817 42.059 0.275 0.000 1.102 203 L HN 0.207 nan 8.230 nan 0.000 0.473 204 K N 1.609 122.125 120.400 0.193 0.000 2.258 204 K HA 0.518 4.838 4.320 0.000 0.000 0.284 204 K C -0.668 175.856 176.600 -0.127 0.000 1.051 204 K CA -0.586 55.732 56.287 0.053 0.000 0.923 204 K CB 0.810 33.330 32.500 0.033 0.000 1.046 204 K HN 0.697 nan 8.250 nan 0.000 0.474 205 A N 6.314 128.847 122.820 -0.478 0.000 2.409 205 A HA 0.310 4.630 4.320 0.000 0.000 0.267 205 A C -2.293 175.078 177.584 -0.355 0.000 1.127 205 A CA -1.361 50.110 52.037 -0.944 0.000 0.795 205 A CB -0.055 18.378 19.000 -0.945 0.000 1.061 205 A HN 0.563 nan 8.150 nan 0.000 0.502 206 P HA 0.033 nan 4.420 nan 0.000 0.269 206 P C 0.637 177.900 177.300 -0.062 0.000 1.217 206 P CA -0.333 62.730 63.100 -0.061 0.000 0.783 206 P CB 0.517 32.229 31.700 0.020 0.000 0.898 207 N N 1.259 119.942 118.700 -0.028 0.000 2.137 207 N HA -0.177 4.564 4.740 0.000 0.000 0.190 207 N C 1.275 176.781 175.510 -0.007 0.000 1.017 207 N CA 1.527 54.566 53.050 -0.019 0.000 0.859 207 N CB -0.389 38.095 38.487 -0.006 0.000 1.002 207 N HN 0.483 nan 8.380 nan 0.000 0.428 208 E N 0.448 120.653 120.200 0.009 0.000 2.085 208 E HA -0.069 4.281 4.350 0.000 0.000 0.194 208 E C 2.154 178.771 176.600 0.029 0.000 0.994 208 E CA 0.434 56.847 56.400 0.023 0.000 0.801 208 E CB -0.486 29.236 29.700 0.037 0.000 0.743 208 E HN 0.097 nan 8.360 nan 0.000 0.453 209 V N 1.020 120.952 119.914 0.030 0.000 2.358 209 V HA -0.256 3.864 4.120 0.000 0.000 0.246 209 V C 2.009 178.115 176.094 0.020 0.000 1.047 209 V CA 1.758 64.088 62.300 0.050 0.000 1.035 209 V CB -0.364 31.488 31.823 0.049 0.000 0.658 209 V HN 0.228 nan 8.190 nan 0.000 0.452 210 K N 0.250 120.635 120.400 -0.025 0.000 2.097 210 K HA -0.135 4.186 4.320 0.000 0.000 0.206 210 K C 2.176 178.780 176.600 0.006 0.000 1.049 210 K CA 1.549 57.824 56.287 -0.021 0.000 0.933 210 K CB -0.343 32.134 32.500 -0.038 0.000 0.717 210 K HN 0.488 nan 8.250 nan 0.000 0.442 211 A N 1.325 124.151 122.820 0.009 0.000 2.067 211 A HA 0.165 4.485 4.320 0.000 0.000 0.217 211 A C 1.083 178.681 177.584 0.023 0.000 1.156 211 A CA 0.507 52.553 52.037 0.015 0.000 0.683 211 A CB -0.182 18.825 19.000 0.012 0.000 0.808 211 A HN 0.285 nan 8.150 nan 0.000 0.455 212 A N 0.097 122.936 122.820 0.031 0.000 2.511 212 A HA 0.371 4.691 4.320 0.000 0.000 0.242 212 A C 0.831 178.441 177.584 0.042 0.000 1.069 212 A CA 0.122 52.180 52.037 0.035 0.000 0.763 212 A CB 0.153 19.178 19.000 0.043 0.000 1.001 212 A HN 0.429 nan 8.150 nan 0.000 0.498 213 K N 0.681 121.103 120.400 0.036 0.000 2.355 213 K HA 0.447 4.767 4.320 0.000 0.000 0.198 213 K C 0.249 176.879 176.600 0.049 0.000 1.039 213 K CA 0.850 57.162 56.287 0.041 0.000 1.075 213 K CB 0.451 32.971 32.500 0.032 0.000 0.870 213 K HN 0.882 nan 8.250 nan 0.000 0.540 214 A N 0.692 123.540 122.820 0.046 0.000 2.456 214 A HA 0.126 4.446 4.320 0.000 0.000 0.294 214 A C -1.512 176.076 177.584 0.006 0.000 1.057 214 A CA -0.797 51.271 52.037 0.052 0.000 0.623 214 A CB 0.413 19.433 19.000 0.034 0.000 1.338 214 A HN 0.108 nan 8.150 nan 0.000 0.464 215 Q N 0.017 119.807 119.800 -0.017 0.000 2.436 215 Q HA 0.130 4.470 4.340 0.000 0.000 0.326 215 Q C -0.334 175.578 176.000 -0.147 0.000 1.079 215 Q CA 1.185 56.834 55.803 -0.257 0.000 1.049 215 Q CB 0.140 28.738 28.738 -0.234 0.000 1.047 215 Q HN 0.572 nan 8.270 nan 0.000 0.386 216 E N 4.073 124.188 120.200 -0.142 0.000 2.210 216 E HA 0.323 4.673 4.350 0.000 0.000 0.266 216 E C -1.308 175.348 176.600 0.093 0.000 0.883 216 E CA -0.600 55.803 56.400 0.007 0.000 0.761 216 E CB 1.041 30.731 29.700 -0.016 0.000 1.156 216 E HN 0.659 nan 8.360 nan 0.000 0.412 217 L N 3.076 124.362 121.223 0.104 0.000 2.456 217 L HA 0.257 4.597 4.340 0.000 0.000 0.272 217 L C 0.410 177.230 176.870 -0.084 0.000 1.189 217 L CA 0.392 55.190 54.840 -0.071 0.000 0.846 217 L CB 0.955 42.977 42.059 -0.062 0.000 1.111 217 L HN 0.608 nan 8.230 nan 0.000 0.475 218 S N 1.118 116.733 115.700 -0.143 0.000 2.998 218 S HA 0.857 5.328 4.470 0.000 0.000 0.323 218 S C -0.922 173.638 174.600 -0.066 0.000 1.141 218 S CA 0.105 58.267 58.200 -0.062 0.000 0.873 218 S CB 1.856 65.047 63.200 -0.015 0.000 1.315 218 S HN 0.787 nan 8.310 nan 0.000 0.637 219 S N -0.186 115.506 115.700 -0.013 0.000 2.636 219 S HA 0.420 4.891 4.470 0.000 0.000 0.266 219 S C 0.083 174.713 174.600 0.049 0.000 1.147 219 S CA -0.359 57.841 58.200 0.001 0.000 0.815 219 S CB 0.591 63.787 63.200 -0.007 0.000 1.119 219 S HN 0.774 nan 8.310 nan 0.000 0.470 220 L N 1.412 122.673 121.223 0.063 0.000 2.083 220 L HA 0.076 4.416 4.340 0.000 0.000 0.209 220 L C 2.190 179.105 176.870 0.077 0.000 1.083 220 L CA 2.249 57.154 54.840 0.109 0.000 0.752 220 L CB -1.299 40.825 42.059 0.109 0.000 0.899 220 L HN 0.851 nan 8.230 nan 0.000 0.433 221 E N 0.018 120.247 120.200 0.047 0.000 2.038 221 E HA -0.222 4.129 4.350 0.000 0.000 0.195 221 E C 2.169 178.788 176.600 0.031 0.000 1.000 221 E CA 1.751 58.171 56.400 0.033 0.000 0.803 221 E CB -0.288 29.425 29.700 0.021 0.000 0.750 221 E HN 0.453 nan 8.360 nan 0.000 0.448 222 K N 0.313 120.731 120.400 0.031 0.000 2.026 222 K HA -0.087 4.234 4.320 0.000 0.000 0.208 222 K C 2.269 178.894 176.600 0.041 0.000 1.048 222 K CA 0.946 57.252 56.287 0.032 0.000 0.929 222 K CB -0.326 32.191 32.500 0.029 0.000 0.713 222 K HN 0.069 nan 8.250 nan 0.000 0.439 223 L N 0.743 122.002 121.223 0.060 0.000 2.013 223 L HA -0.275 4.065 4.340 0.000 0.000 0.212 223 L C 2.683 179.569 176.870 0.027 0.000 1.073 223 L CA 1.326 56.205 54.840 0.064 0.000 0.753 223 L CB -0.448 41.678 42.059 0.112 0.000 0.890 223 L HN 0.257 nan 8.230 nan 0.000 0.432 224 S N -0.746 114.970 115.700 0.027 0.000 2.383 224 S HA -0.206 4.264 4.470 0.000 0.000 0.229 224 S C 1.109 175.708 174.600 -0.001 0.000 1.030 224 S CA 0.839 59.041 58.200 0.003 0.000 1.002 224 S CB -0.190 63.018 63.200 0.014 0.000 0.829 224 S HN 0.419 nan 8.310 nan 0.000 0.467 228 P HA 0.124 nan 4.420 nan 0.000 0.269 228 P C 0.324 177.591 177.300 -0.055 0.000 1.211 228 P CA -0.022 63.082 63.100 0.006 0.000 0.781 228 P CB 0.852 32.585 31.700 0.054 0.000 0.877 229 D N -0.754 119.612 120.400 -0.056 0.000 2.183 229 D HA -0.035 4.605 4.640 0.000 0.000 0.205 229 D C 0.256 176.316 176.300 -0.399 0.000 0.962 229 D CA 1.433 55.307 54.000 -0.211 0.000 0.849 229 D CB 0.080 40.747 40.800 -0.223 0.000 0.978 229 D HN 0.482 nan 8.370 nan 0.000 0.488 230 H N -0.435 118.654 119.070 0.030 0.000 2.600 230 H HA 0.492 5.048 4.556 0.000 0.000 0.357 230 H C -0.310 175.004 175.328 -0.025 0.000 1.106 230 H CA -0.428 55.599 56.048 -0.034 0.000 1.193 230 H CB 2.227 32.045 29.762 0.094 0.000 1.594 230 H HN -0.132 nan 8.280 nan 0.000 0.526 231 I N 3.506 124.008 120.570 -0.113 0.000 2.468 231 I HA 0.169 4.339 4.170 0.000 0.000 0.285 231 I C -0.866 175.200 176.117 -0.084 0.000 1.039 231 I CA -0.552 60.752 61.300 0.008 0.000 1.074 231 I CB 1.345 39.332 38.000 -0.021 0.000 1.228 231 I HN 0.259 nan 8.210 nan 0.000 0.436 232 F N 5.845 125.928 119.950 0.221 0.000 2.405 232 F HA 0.453 4.980 4.527 0.000 0.000 0.355 232 F C 0.184 176.133 175.800 0.248 0.000 1.121 232 F CA -0.644 57.511 58.000 0.258 0.000 1.112 232 F CB 1.499 40.662 39.000 0.272 0.000 1.126 232 F HN 0.023 nan 8.300 nan 0.000 0.481 233 V N 4.268 124.396 119.914 0.357 0.000 2.409 233 V HA 0.376 4.496 4.120 0.000 0.000 0.291 233 V C -0.489 175.813 176.094 0.347 0.000 1.020 233 V CA -0.806 61.704 62.300 0.349 0.000 0.848 233 V CB 1.504 33.508 31.823 0.302 0.000 0.990 233 V HN 0.513 nan 8.190 nan 0.000 0.430 234 Q N 4.145 124.181 119.800 0.394 0.000 2.325 234 Q HA 0.524 4.864 4.340 0.000 0.000 0.262 234 Q C -1.288 174.946 176.000 0.389 0.000 0.968 234 Q CA -0.310 55.725 55.803 0.386 0.000 0.877 234 Q CB 2.561 31.583 28.738 0.472 0.000 1.253 234 Q HN 0.689 nan 8.270 nan 0.000 0.448 235 F N 1.524 121.583 119.950 0.181 0.000 2.612 235 F HA 0.353 4.880 4.527 0.000 0.000 0.332 235 F C -0.779 175.090 175.800 0.115 0.000 1.167 235 F CA -0.543 57.539 58.000 0.137 0.000 0.970 235 F CB 1.572 40.629 39.000 0.095 0.000 1.234 235 F HN 0.331 nan 8.300 nan 0.000 0.453 236 S N 4.613 120.176 115.700 -0.229 0.000 2.475 236 S HA 0.277 4.747 4.470 0.000 0.000 0.298 236 S C 0.686 175.109 174.600 -0.295 0.000 1.119 236 S CA -0.646 57.486 58.200 -0.113 0.000 1.085 236 S CB 0.910 64.081 63.200 -0.048 0.000 1.028 236 S HN 0.765 nan 8.310 nan 0.000 0.489 237 D N 3.065 123.449 120.400 -0.028 0.000 2.097 237 D HA -0.143 4.497 4.640 0.000 0.000 0.195 237 D C 1.159 177.435 176.300 -0.041 0.000 0.989 237 D CA 1.490 55.503 54.000 0.023 0.000 0.827 237 D CB -0.136 40.734 40.800 0.117 0.000 0.966 237 D HN 0.812 nan 8.370 nan 0.000 0.456 238 D N 0.765 121.150 120.400 -0.026 0.000 2.221 238 D HA -0.142 4.498 4.640 0.000 0.000 0.204 238 D C 1.211 177.490 176.300 -0.035 0.000 0.982 238 D CA 0.916 54.908 54.000 -0.013 0.000 0.857 238 D CB 0.069 40.873 40.800 0.006 0.000 0.934 238 D HN 0.255 nan 8.370 nan 0.000 0.475 239 E N -1.114 119.030 120.200 -0.093 0.000 2.463 239 E HA 0.122 4.472 4.350 0.000 0.000 0.193 239 E C -0.019 176.505 176.600 -0.127 0.000 1.041 239 E CA 0.020 56.365 56.400 -0.092 0.000 0.879 239 E CB 0.223 29.866 29.700 -0.096 0.000 0.997 239 E HN 0.297 nan 8.360 nan 0.000 0.478 240 N N -0.165 118.442 118.700 -0.155 0.000 2.466 240 N HA 0.165 4.905 4.740 0.000 0.000 0.272 240 N C 0.639 176.148 175.510 -0.002 0.000 1.455 240 N CA 0.058 53.043 53.050 -0.108 0.000 0.875 240 N CB 1.123 39.449 38.487 -0.269 0.000 1.372 240 N HN 0.032 nan 8.380 nan 0.000 0.492 241 A N 0.635 123.457 122.820 0.002 0.000 1.903 241 A HA -0.193 4.127 4.320 0.000 0.000 0.219 241 A C 1.059 178.666 177.584 0.038 0.000 1.191 241 A CA 1.494 53.547 52.037 0.027 0.000 0.638 241 A CB -0.169 18.843 19.000 0.020 0.000 0.823 241 A HN 0.242 nan 8.150 nan 0.000 0.451 242 D N -0.467 119.953 120.400 0.033 0.000 2.881 242 D HA 0.272 4.912 4.640 0.000 0.000 0.240 242 D C -0.209 176.118 176.300 0.045 0.000 1.249 242 D CA 0.285 54.306 54.000 0.035 0.000 0.839 242 D CB 0.081 40.897 40.800 0.027 0.000 1.042 242 D HN 0.454 nan 8.370 nan 0.000 0.475 243 K N 0.416 120.855 120.400 0.065 0.000 3.460 243 K HA 0.031 4.352 4.320 0.000 0.000 0.151 243 K C -2.240 174.450 176.600 0.150 0.000 1.214 243 K CA -0.279 56.059 56.287 0.084 0.000 0.746 243 K CB 1.260 33.806 32.500 0.077 0.000 0.933 243 K HN -0.077 nan 8.250 nan 0.000 0.424 244 P HA -0.163 nan 4.420 nan 0.000 0.223 244 P C 0.214 177.603 177.300 0.147 0.000 1.144 244 P CA 1.087 64.324 63.100 0.227 0.000 0.783 244 P CB 0.312 32.096 31.700 0.139 0.000 0.771 245 D N -0.384 120.058 120.400 0.071 0.000 2.349 245 D HA 0.084 4.724 4.640 0.000 0.000 0.215 245 D C 2.019 178.300 176.300 -0.031 0.000 1.016 245 D CA 0.480 54.474 54.000 -0.010 0.000 0.870 245 D CB -0.062 40.730 40.800 -0.012 0.000 0.917 245 D HN 0.071 nan 8.370 nan 0.000 0.524 246 A N 1.495 124.350 122.820 0.058 0.000 1.896 246 A HA -0.248 4.072 4.320 0.000 0.000 0.220 246 A C 2.147 179.692 177.584 -0.066 0.000 1.206 246 A CA 1.445 53.515 52.037 0.055 0.000 0.647 246 A CB -0.836 18.285 19.000 0.202 0.000 0.828 246 A HN 0.295 nan 8.150 nan 0.000 0.455 247 L N -0.657 120.461 121.223 -0.175 0.000 2.056 247 L HA -0.093 4.247 4.340 0.000 0.000 0.207 247 L C 2.283 178.931 176.870 -0.369 0.000 1.078 247 L CA 2.832 57.459 54.840 -0.356 0.000 0.749 247 L CB -0.591 41.075 42.059 -0.656 0.000 0.901 247 L HN 0.367 nan 8.230 nan 0.000 0.433 248 K N 0.080 120.297 120.400 -0.306 0.000 2.032 248 K HA -0.187 4.133 4.320 0.000 0.000 0.209 248 K C 1.821 178.294 176.600 -0.211 0.000 1.048 248 K CA 1.993 58.138 56.287 -0.236 0.000 0.927 248 K CB -0.571 31.829 32.500 -0.168 0.000 0.712 248 K HN 0.447 nan 8.250 nan 0.000 0.441 249 D N 0.101 120.399 120.400 -0.170 0.000 2.149 249 D HA -0.172 4.469 4.640 0.000 0.000 0.198 249 D C 1.830 178.018 176.300 -0.187 0.000 0.990 249 D CA 1.056 54.975 54.000 -0.134 0.000 0.839 249 D CB -0.115 40.633 40.800 -0.087 0.000 0.948 249 D HN 0.154 nan 8.370 nan 0.000 0.460 250 L N 1.504 122.555 121.223 -0.287 0.000 2.027 250 L HA -0.120 4.220 4.340 0.000 0.000 0.206 250 L C 1.915 178.373 176.870 -0.686 0.000 1.074 250 L CA 1.688 56.271 54.840 -0.429 0.000 0.745 250 L CB -0.459 41.271 42.059 -0.548 0.000 0.898 250 L HN -0.071 nan 8.230 nan 0.000 0.433 251 E N -0.712 119.022 120.200 -0.776 0.000 2.333 251 E HA -0.209 4.142 4.350 0.000 0.000 0.198 251 E C 1.769 178.257 176.600 -0.188 0.000 1.007 251 E CA 0.849 56.820 56.400 -0.716 0.000 0.845 251 E CB -0.047 29.420 29.700 -0.388 0.000 0.766 251 E HN 0.503 nan 8.360 nan 0.000 0.507 252 K N 0.575 120.886 120.400 -0.148 0.000 2.379 252 K HA 0.037 4.357 4.320 0.000 0.000 0.194 252 K C 0.691 177.294 176.600 0.004 0.000 1.031 252 K CA -0.233 56.029 56.287 -0.040 0.000 1.037 252 K CB 0.190 32.658 32.500 -0.052 0.000 0.824 252 K HN -0.023 nan 8.250 nan 0.000 0.516 253 N N 1.934 120.633 118.700 -0.001 0.000 2.483 253 N HA -0.009 4.731 4.740 0.000 0.000 0.264 253 N C -2.118 173.460 175.510 0.113 0.000 1.197 253 N CA -1.274 51.805 53.050 0.049 0.000 0.927 253 N CB 1.318 39.835 38.487 0.050 0.000 1.065 253 N HN -0.174 nan 8.380 nan 0.000 0.461 254 P HA -0.115 nan 4.420 nan 0.000 0.218 254 P C 1.423 178.770 177.300 0.079 0.000 1.148 254 P CA 0.804 63.944 63.100 0.068 0.000 0.822 254 P CB 0.317 32.040 31.700 0.038 0.000 0.784 255 I N -1.695 118.931 120.570 0.093 0.000 2.315 255 I HA -0.195 3.975 4.170 0.000 0.000 0.248 255 I C 2.287 178.475 176.117 0.119 0.000 1.117 255 I CA 1.095 62.445 61.300 0.084 0.000 1.404 255 I CB -1.730 36.318 38.000 0.081 0.000 1.071 255 I HN 0.213 nan 8.210 nan 0.000 0.419 256 W N 3.015 124.303 121.300 -0.019 0.000 2.355 256 W HA -0.232 4.429 4.660 0.000 0.000 0.309 256 W C 2.147 178.646 176.519 -0.032 0.000 1.206 256 W CA 1.333 58.664 57.345 -0.024 0.000 1.284 256 W CB -0.215 29.231 29.460 -0.023 0.000 1.145 256 W HN 0.129 nan 8.180 nan 0.000 0.502 257 K N 0.433 120.924 120.400 0.151 0.000 2.360 257 K HA -0.139 4.181 4.320 0.000 0.000 0.201 257 K C 2.076 178.631 176.600 -0.074 0.000 1.046 257 K CA 1.704 58.005 56.287 0.025 0.000 0.945 257 K CB -0.198 32.353 32.500 0.086 0.000 0.750 257 K HN 0.123 nan 8.250 nan 0.000 0.464 258 S N 0.184 115.844 115.700 -0.067 0.000 2.524 258 S HA 0.108 4.578 4.470 0.000 0.000 0.216 258 S C 0.722 175.244 174.600 -0.130 0.000 0.987 258 S CA -0.394 57.758 58.200 -0.079 0.000 0.909 258 S CB -0.201 62.975 63.200 -0.041 0.000 0.781 258 S HN 0.063 nan 8.310 nan 0.000 0.521 259 L N 2.391 123.492 121.223 -0.204 0.000 2.514 259 L HA 0.143 4.483 4.340 0.000 0.000 0.280 259 L C 1.913 178.634 176.870 -0.248 0.000 1.223 259 L CA -0.166 54.525 54.840 -0.250 0.000 0.864 259 L CB 0.403 42.212 42.059 -0.415 0.000 1.118 259 L HN 0.231 nan 8.230 nan 0.000 0.494 260 K N 2.706 122.990 120.400 -0.194 0.000 2.032 260 K HA -0.239 4.081 4.320 0.000 0.000 0.209 260 K C 1.859 178.322 176.600 -0.228 0.000 1.048 260 K CA 1.739 57.920 56.287 -0.176 0.000 0.927 260 K CB -0.067 32.356 32.500 -0.129 0.000 0.712 260 K HN 0.816 nan 8.250 nan 0.000 0.441 261 A N 0.732 123.396 122.820 -0.259 0.000 1.908 261 A HA -0.139 4.181 4.320 0.000 0.000 0.218 261 A C 2.281 179.658 177.584 -0.345 0.000 1.181 261 A CA 1.886 53.753 52.037 -0.285 0.000 0.627 261 A CB -0.751 18.069 19.000 -0.301 0.000 0.818 261 A HN 0.207 nan 8.150 nan 0.000 0.445 262 V N 0.135 119.790 119.914 -0.432 0.000 2.295 262 V HA -0.269 3.851 4.120 0.000 0.000 0.246 262 V C 2.441 178.374 176.094 -0.269 0.000 1.049 262 V CA 2.346 64.403 62.300 -0.404 0.000 1.024 262 V CB -0.650 30.829 31.823 -0.573 0.000 0.648 262 V HN 0.551 nan 8.190 nan 0.000 0.447 263 K N -0.287 119.965 120.400 -0.247 0.000 2.147 263 K HA -0.137 4.183 4.320 0.000 0.000 0.205 263 K C 1.792 178.258 176.600 -0.224 0.000 1.049 263 K CA 1.036 57.209 56.287 -0.191 0.000 0.936 263 K CB -0.096 32.309 32.500 -0.158 0.000 0.722 263 K HN 0.384 nan 8.250 nan 0.000 0.446 264 E N 0.789 120.797 120.200 -0.319 0.000 2.479 264 E HA -0.039 4.312 4.350 0.000 0.000 0.193 264 E C -0.553 175.687 176.600 -0.601 0.000 1.049 264 E CA 0.240 56.342 56.400 -0.497 0.000 0.870 264 E CB 0.021 29.312 29.700 -0.682 0.000 0.944 264 E HN 0.168 nan 8.360 nan 0.000 0.492 265 D N 0.950 121.141 120.400 -0.348 0.000 2.723 265 D HA -0.184 4.456 4.640 0.000 0.000 0.236 265 D C -0.221 175.993 176.300 -0.144 0.000 1.138 265 D CA 0.613 54.488 54.000 -0.208 0.000 0.676 265 D CB -1.261 39.470 40.800 -0.116 0.000 1.069 265 D HN 0.355 nan 8.370 nan 0.000 0.430 266 H N -0.938 117.985 119.070 -0.245 0.000 2.490 266 H HA 0.357 4.913 4.556 0.000 0.000 0.285 266 H C 0.094 174.864 175.328 -0.930 0.000 1.127 266 H CA -0.124 55.702 56.048 -0.370 0.000 0.993 266 H CB 0.356 29.979 29.762 -0.232 0.000 1.653 266 H HN -0.023 nan 8.280 nan 0.000 0.557 267 V N 1.895 121.388 119.914 -0.701 0.000 2.384 267 V HA 0.210 4.330 4.120 0.000 0.000 0.287 267 V C -0.796 174.903 176.094 -0.659 0.000 1.020 267 V CA -0.792 61.118 62.300 -0.651 0.000 0.850 267 V CB 0.993 32.690 31.823 -0.211 0.000 0.987 267 V HN 0.175 nan 8.190 nan 0.000 0.436 268 Y N 3.647 123.863 120.300 -0.141 0.000 2.388 268 Y HA 0.579 5.129 4.550 0.000 0.000 0.328 268 Y C -0.041 175.866 175.900 0.012 0.000 0.963 268 Y CA -1.207 56.818 58.100 -0.125 0.000 1.240 268 Y CB 1.282 39.546 38.460 -0.328 0.000 1.118 268 Y HN 0.337 nan 8.280 nan 0.000 0.484 269 V N 3.738 123.747 119.914 0.159 0.000 2.465 269 V HA 0.167 4.288 4.120 0.000 0.000 0.279 269 V C 0.068 176.262 176.094 0.166 0.000 1.045 269 V CA -1.012 61.387 62.300 0.166 0.000 0.938 269 V CB 0.811 32.703 31.823 0.114 0.000 0.986 269 V HN 0.881 nan 8.190 nan 0.000 0.467 270 N N 2.951 121.768 118.700 0.196 0.000 2.688 270 N HA -0.178 4.562 4.740 0.000 0.000 0.258 270 N C 1.388 176.964 175.510 0.111 0.000 1.016 270 N CA 1.088 54.238 53.050 0.166 0.000 0.747 270 N CB -0.787 37.797 38.487 0.161 0.000 0.895 270 N HN 1.018 nan 8.380 nan 0.000 0.543 271 S N -2.794 112.971 115.700 0.109 0.000 2.522 271 S HA 0.174 4.644 4.470 0.000 0.000 0.227 271 S C 0.735 175.309 174.600 -0.044 0.000 0.986 271 S CA 0.293 58.514 58.200 0.034 0.000 0.929 271 S CB 0.740 63.979 63.200 0.066 0.000 0.769 271 S HN 0.147 nan 8.310 nan 0.000 0.529 272 V N 1.792 121.692 119.914 -0.023 0.000 2.841 272 V HA 0.331 4.451 4.120 0.000 0.000 0.310 272 V C -0.593 175.556 176.094 0.091 0.000 1.090 272 V CA -1.253 61.026 62.300 -0.035 0.000 0.930 272 V CB 1.876 33.626 31.823 -0.121 0.000 1.014 272 V HN 0.291 nan 8.190 nan 0.000 0.425 273 D N 6.008 126.489 120.400 0.134 0.000 2.752 273 D HA -0.046 4.595 4.640 0.000 0.000 0.225 273 D C -1.273 175.156 176.300 0.216 0.000 1.104 273 D CA -0.465 53.644 54.000 0.182 0.000 0.832 273 D CB 1.681 42.637 40.800 0.259 0.000 1.161 273 D HN 0.335 nan 8.370 nan 0.000 0.505 274 P HA -0.114 nan 4.420 nan 0.000 0.226 274 P C 1.360 178.778 177.300 0.196 0.000 1.146 274 P CA 0.679 63.907 63.100 0.215 0.000 0.773 274 P CB 0.265 32.075 31.700 0.183 0.000 0.772 275 L N -1.393 119.910 121.223 0.133 0.000 2.640 275 L HA 0.262 4.602 4.340 0.000 0.000 0.230 275 L C 1.159 178.095 176.870 0.109 0.000 1.123 275 L CA -0.461 54.421 54.840 0.071 0.000 0.900 275 L CB -0.262 41.758 42.059 -0.064 0.000 1.146 275 L HN -0.145 nan 8.230 nan 0.000 0.484 276 A N 0.149 123.115 122.820 0.243 0.000 2.540 276 A HA -0.080 4.240 4.320 0.000 0.000 0.239 276 A C 1.226 178.919 177.584 0.180 0.000 1.061 276 A CA 0.037 52.272 52.037 0.329 0.000 0.758 276 A CB 0.508 19.847 19.000 0.564 0.000 0.991 276 A HN 0.354 nan 8.150 nan 0.000 0.502 277 Q N 2.038 121.904 119.800 0.109 0.000 2.084 277 Q HA 0.101 4.441 4.340 0.000 0.000 0.202 277 Q C 1.468 177.368 176.000 -0.167 0.000 0.978 277 Q CA 3.233 59.048 55.803 0.019 0.000 0.844 277 Q CB -0.131 28.635 28.738 0.046 0.000 0.898 277 Q HN 1.754 nan 8.270 nan 0.000 0.426 278 G N -2.427 106.065 108.800 -0.513 0.000 2.339 278 G HA2 -0.190 3.770 3.960 0.000 0.000 0.209 278 G HA3 -0.190 3.770 3.960 0.000 0.000 0.209 278 G C 0.537 175.002 174.900 -0.724 0.000 1.015 278 G CA -0.026 44.313 45.100 -1.268 0.000 0.635 278 G HN 0.774 nan 8.290 nan 0.000 0.499 279 G N 1.000 109.588 108.800 -0.353 0.000 4.331 279 G HA2 0.600 4.560 3.960 0.000 0.000 0.299 279 G HA3 0.600 4.560 3.960 0.000 0.000 0.299 279 G C 0.290 175.092 174.900 -0.163 0.000 1.158 279 G CA 1.424 46.369 45.100 -0.257 0.000 0.916 279 G HN 1.378 nan 8.290 nan 0.000 0.553 280 T N -4.022 110.446 114.554 -0.142 0.000 2.940 280 T HA 0.666 5.016 4.350 0.000 0.000 0.288 280 T C 1.681 176.290 174.700 -0.151 0.000 1.045 280 T CA 0.317 62.404 62.100 -0.022 0.000 1.018 280 T CB 1.765 70.687 68.868 0.091 0.000 1.151 280 T HN 0.251 nan 8.240 nan 0.000 0.529 281 A N -0.113 122.716 122.820 0.016 0.000 1.917 281 A HA -0.058 4.263 4.320 0.000 0.000 0.219 281 A C 1.937 179.461 177.584 -0.099 0.000 1.182 281 A CA 1.846 53.824 52.037 -0.099 0.000 0.633 281 A CB -1.587 17.581 19.000 0.280 0.000 0.819 281 A HN 0.975 nan 8.150 nan 0.000 0.448 282 W N 0.934 122.183 121.300 -0.086 0.000 2.354 282 W HA -0.162 4.499 4.660 0.000 0.000 0.315 282 W C 2.622 179.104 176.519 -0.061 0.000 1.206 282 W CA 2.178 59.493 57.345 -0.051 0.000 1.290 282 W CB -0.411 29.045 29.460 -0.006 0.000 1.152 282 W HN 0.282 nan 8.180 nan 0.000 0.489 283 S N 0.218 115.974 115.700 0.093 0.000 2.368 283 S HA -0.201 4.269 4.470 0.000 0.000 0.225 283 S C 1.707 176.259 174.600 -0.080 0.000 1.030 283 S CA 1.740 59.943 58.200 0.004 0.000 0.999 283 S CB -0.350 62.826 63.200 -0.040 0.000 0.844 283 S HN 0.276 nan 8.310 nan 0.000 0.459 284 K N 0.635 120.874 120.400 -0.268 0.000 2.025 284 K HA -0.020 4.301 4.320 0.000 0.000 0.207 284 K C 2.045 178.543 176.600 -0.170 0.000 1.049 284 K CA 1.162 57.251 56.287 -0.330 0.000 0.933 284 K CB -0.410 31.549 32.500 -0.902 0.000 0.714 284 K HN 0.155 nan 8.250 nan 0.000 0.438 285 V N 1.699 121.454 119.914 -0.265 0.000 2.407 285 V HA -0.229 3.891 4.120 0.000 0.000 0.248 285 V C 2.335 178.323 176.094 -0.177 0.000 1.055 285 V CA 1.592 63.826 62.300 -0.111 0.000 1.049 285 V CB -0.427 31.310 31.823 -0.144 0.000 0.662 285 V HN 0.269 nan 8.190 nan 0.000 0.455 286 R N -1.023 119.279 120.500 -0.330 0.000 2.073 286 R HA -0.044 4.296 4.340 0.000 0.000 0.229 286 R C 2.146 178.300 176.300 -0.242 0.000 1.120 286 R CA 1.395 57.272 56.100 -0.370 0.000 0.967 286 R CB -0.964 28.955 30.300 -0.635 0.000 0.862 286 R HN 0.545 nan 8.270 nan 0.000 0.436 287 F N 1.508 121.279 119.950 -0.298 0.000 2.186 287 F HA -0.167 4.360 4.527 0.000 0.000 0.299 287 F C 2.067 177.689 175.800 -0.296 0.000 1.090 287 F CA 0.786 58.565 58.000 -0.369 0.000 1.307 287 F CB -0.242 38.541 39.000 -0.361 0.000 1.019 287 F HN -0.072 nan 8.300 nan 0.000 0.489 288 L N 1.073 122.223 121.223 -0.123 0.000 1.989 288 L HA -0.233 4.107 4.340 0.000 0.000 0.211 288 L C 2.285 178.982 176.870 -0.290 0.000 1.071 288 L CA 2.008 56.746 54.840 -0.171 0.000 0.749 288 L CB -1.067 40.976 42.059 -0.027 0.000 0.890 288 L HN 0.059 nan 8.230 nan 0.000 0.431 289 K N -0.685 119.571 120.400 -0.240 0.000 2.032 289 K HA -0.175 4.145 4.320 0.000 0.000 0.209 289 K C 2.066 178.487 176.600 -0.298 0.000 1.048 289 K CA 1.520 57.668 56.287 -0.232 0.000 0.927 289 K CB -0.470 31.916 32.500 -0.189 0.000 0.712 289 K HN 0.515 nan 8.250 nan 0.000 0.441 290 A N 1.512 124.104 122.820 -0.381 0.000 1.877 290 A HA -0.155 4.165 4.320 0.000 0.000 0.216 290 A C 2.393 179.689 177.584 -0.480 0.000 1.186 290 A CA 1.980 53.772 52.037 -0.408 0.000 0.620 290 A CB -0.788 17.943 19.000 -0.447 0.000 0.822 290 A HN 0.358 nan 8.150 nan 0.000 0.443 291 A N -0.188 122.207 122.820 -0.709 0.000 1.902 291 A HA 0.133 4.453 4.320 0.000 0.000 0.217 291 A C 2.514 179.870 177.584 -0.380 0.000 1.181 291 A CA 2.214 53.886 52.037 -0.609 0.000 0.623 291 A CB -1.047 17.488 19.000 -0.775 0.000 0.818 291 A HN 1.104 nan 8.150 nan 0.000 0.443 292 A N 0.107 122.729 122.820 -0.331 0.000 1.902 292 A HA -0.178 4.142 4.320 0.000 0.000 0.217 292 A C 1.790 179.237 177.584 -0.228 0.000 1.181 292 A CA 1.560 53.452 52.037 -0.241 0.000 0.623 292 A CB -0.552 18.326 19.000 -0.203 0.000 0.818 292 A HN 0.656 nan 8.150 nan 0.000 0.443 293 E N -0.784 119.267 120.200 -0.249 0.000 2.516 293 E HA -0.070 4.281 4.350 0.000 0.000 0.199 293 E C 1.105 177.540 176.600 -0.275 0.000 1.069 293 E CA 0.504 56.771 56.400 -0.223 0.000 0.876 293 E CB 0.115 29.694 29.700 -0.202 0.000 0.843 293 E HN 0.385 nan 8.360 nan 0.000 0.530 294 K N -0.176 120.000 120.400 -0.373 0.000 2.403 294 K HA 0.181 4.501 4.320 0.000 0.000 0.199 294 K C 1.800 178.166 176.600 -0.390 0.000 1.199 294 K CA 0.202 56.181 56.287 -0.513 0.000 0.924 294 K CB 0.320 32.172 32.500 -1.079 0.000 1.137 294 K HN 0.096 nan 8.250 nan 0.000 0.510 295 L N 1.894 122.908 121.223 -0.348 0.000 2.558 295 L HA 0.066 4.406 4.340 0.000 0.000 0.225 295 L C 1.088 177.855 176.870 -0.173 0.000 1.128 295 L CA 0.475 55.140 54.840 -0.292 0.000 0.868 295 L CB -0.260 41.642 42.059 -0.262 0.000 1.006 295 L HN 0.197 nan 8.230 nan 0.000 0.454 296 T N 0.000 114.460 114.554 -0.156 0.000 3.816 296 T HA 0.000 4.350 4.350 0.000 0.000 0.228 296 T CA 0.000 62.037 62.100 -0.105 0.000 1.349 296 T CB 0.000 68.807 68.868 -0.102 0.000 0.612 296 T HN 0.000 nan 8.240 nan 0.000 0.658