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 1hlk_1_B DATA FIRST_RESID 21 DATA SEQUENCE SVKISDDISI TQLSDKVYTY VSLAEIEGWG MVPSNGMIVI NNHQAALLDT DATA SEQUENCE PINDAQTEML VNWVTDSLHA KVTTFIPNHW HGDCIGGLGY LQRKGVQSYA DATA SEQUENCE NQMTIDLAKE KGLPVPEHGF TDSLTVSLDG MPLQCYYLGG GHATDNIVVW DATA SEQUENCE LPTENILFGG CMLKDNQATS IGNISDADVT AWPKTLDKVK AKFPSARYVV DATA SEQUENCE PGHGDYGGTE LIEHTKQIVN QYIESTS 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.630 174.600 0.050 0.000 1.055 21 S CA 0.000 58.234 58.200 0.057 0.000 1.107 21 S CB 0.000 63.226 63.200 0.043 0.000 0.593 22 V N 4.772 124.699 119.914 0.022 0.000 3.108 22 V HA 0.606 4.966 4.120 0.401 0.000 0.287 22 V C -1.433 174.610 176.094 -0.086 0.000 1.436 22 V CA -0.710 61.586 62.300 -0.007 0.000 1.001 22 V CB 2.040 33.886 31.823 0.038 0.000 1.141 22 V HN 0.951 nan 8.190 nan 0.000 0.443 23 K N 4.735 125.088 120.400 -0.078 0.000 2.201 23 K HA 0.521 5.082 4.320 0.401 0.000 0.278 23 K C 0.833 177.333 176.600 -0.165 0.000 1.027 23 K CA -0.186 56.034 56.287 -0.112 0.000 0.909 23 K CB 1.280 33.743 32.500 -0.062 0.000 1.062 23 K HN 0.775 nan 8.250 nan 0.000 0.465 24 I N -0.208 120.206 120.570 -0.260 0.000 3.854 24 I HA 0.146 4.557 4.170 0.401 0.000 0.312 24 I C 0.083 176.104 176.117 -0.159 0.000 1.273 24 I CA -0.266 60.852 61.300 -0.302 0.000 1.298 24 I CB 0.458 38.077 38.000 -0.635 0.000 1.071 24 I HN 0.474 nan 8.210 nan 0.000 0.428 25 S N -0.707 114.916 115.700 -0.129 0.000 2.683 25 S HA 0.280 4.991 4.470 0.401 0.000 0.269 25 S C -0.223 174.339 174.600 -0.063 0.000 1.165 25 S CA -0.502 57.650 58.200 -0.080 0.000 0.840 25 S CB 1.080 64.231 63.200 -0.081 0.000 1.169 25 S HN 0.087 nan 8.310 nan 0.000 0.490 26 D N 1.524 121.898 120.400 -0.044 0.000 2.104 26 D HA -0.097 4.783 4.640 0.401 0.000 0.194 26 D C 1.009 177.291 176.300 -0.031 0.000 0.994 26 D CA 1.982 55.962 54.000 -0.032 0.000 0.830 26 D CB -0.309 40.477 40.800 -0.023 0.000 0.959 26 D HN 0.810 nan 8.370 nan 0.000 0.452 27 D N -0.252 120.127 120.400 -0.035 0.000 2.349 27 D HA 0.047 4.928 4.640 0.401 0.000 0.214 27 D C 0.647 176.930 176.300 -0.029 0.000 1.063 27 D CA -0.007 53.978 54.000 -0.025 0.000 0.847 27 D CB 0.813 41.603 40.800 -0.017 0.000 0.933 27 D HN 0.241 nan 8.370 nan 0.000 0.513 28 I N 0.625 121.158 120.570 -0.062 0.000 2.499 28 I HA 0.226 4.637 4.170 0.401 0.000 0.288 28 I C -0.606 175.444 176.117 -0.111 0.000 1.048 28 I CA -0.579 60.674 61.300 -0.079 0.000 1.062 28 I CB 2.228 40.139 38.000 -0.148 0.000 1.238 28 I HN -0.236 nan 8.210 nan 0.000 0.426 29 S N 5.684 121.348 115.700 -0.060 0.000 2.513 29 S HA 0.700 5.410 4.470 0.401 0.000 0.299 29 S C -0.773 173.796 174.600 -0.050 0.000 1.087 29 S CA -0.487 57.668 58.200 -0.075 0.000 1.012 29 S CB 2.314 65.498 63.200 -0.025 0.000 1.044 29 S HN 0.348 nan 8.310 nan 0.000 0.485 30 I N 1.895 122.405 120.570 -0.099 0.000 2.569 30 I HA 0.519 4.929 4.170 0.401 0.000 0.296 30 I C -0.519 175.641 176.117 0.070 0.000 1.028 30 I CA 0.188 61.474 61.300 -0.022 0.000 1.082 30 I CB 2.228 40.107 38.000 -0.202 0.000 1.264 30 I HN 0.567 nan 8.210 nan 0.000 0.429 31 T N 5.561 120.187 114.554 0.121 0.000 2.937 31 T HA 0.287 4.877 4.350 0.401 0.000 0.297 31 T C -0.829 173.867 174.700 -0.007 0.000 0.991 31 T CA -0.508 61.636 62.100 0.074 0.000 0.990 31 T CB 1.242 70.159 68.868 0.081 0.000 0.991 31 T HN 0.548 nan 8.240 nan 0.000 0.440 32 Q N 4.056 123.788 119.800 -0.114 0.000 2.307 32 Q HA 0.363 4.943 4.340 0.401 0.000 0.259 32 Q C 0.281 176.086 176.000 -0.326 0.000 0.998 32 Q CA -0.386 55.143 55.803 -0.456 0.000 0.923 32 Q CB 0.484 28.849 28.738 -0.621 0.000 1.196 32 Q HN 0.697 nan 8.270 nan 0.000 0.416 33 L N 2.315 123.337 121.223 -0.334 0.000 2.168 33 L HA 0.091 4.671 4.340 0.401 0.000 0.203 33 L C 1.001 177.842 176.870 -0.048 0.000 1.078 33 L CA 0.566 55.274 54.840 -0.219 0.000 0.780 33 L CB -0.075 41.837 42.059 -0.246 0.000 0.939 33 L HN 0.726 nan 8.230 nan 0.000 0.451 34 S N -2.605 113.012 115.700 -0.138 0.000 2.880 34 S HA 0.227 4.937 4.470 0.401 0.000 0.308 34 S C -0.176 174.329 174.600 -0.158 0.000 1.195 34 S CA -0.630 57.511 58.200 -0.098 0.000 0.866 34 S CB 1.128 64.294 63.200 -0.056 0.000 1.254 34 S HN 0.004 nan 8.310 nan 0.000 0.571 35 D N 0.309 120.658 120.400 -0.085 0.000 2.317 35 D HA 0.169 5.049 4.640 0.401 0.000 0.211 35 D C 1.101 177.413 176.300 0.019 0.000 0.966 35 D CA 0.766 54.740 54.000 -0.044 0.000 0.876 35 D CB 0.033 40.821 40.800 -0.020 0.000 0.927 35 D HN 0.450 nan 8.370 nan 0.000 0.519 36 K N -0.260 120.140 120.400 0.001 0.000 2.374 36 K HA 0.223 4.784 4.320 0.401 0.000 0.202 36 K C -0.684 175.971 176.600 0.092 0.000 1.040 36 K CA 0.061 56.379 56.287 0.052 0.000 1.085 36 K CB 2.058 34.555 32.500 -0.005 0.000 0.873 36 K HN -0.070 nan 8.250 nan 0.000 0.539 37 V N 1.515 121.450 119.914 0.035 0.000 2.638 37 V HA 0.373 4.734 4.120 0.401 0.000 0.306 37 V C -1.369 174.710 176.094 -0.025 0.000 1.052 37 V CA -0.956 61.377 62.300 0.055 0.000 0.885 37 V CB 1.210 33.018 31.823 -0.024 0.000 0.999 37 V HN 0.011 nan 8.190 nan 0.000 0.424 38 Y N 1.278 121.584 120.300 0.009 0.000 2.462 38 Y HA 0.695 5.480 4.550 0.393 0.000 0.346 38 Y C 0.377 176.275 175.900 -0.004 0.000 0.976 38 Y CA -0.720 57.400 58.100 0.032 0.000 1.044 38 Y CB 2.411 40.952 38.460 0.135 0.000 1.230 38 Y HN 0.561 nan 8.280 nan 0.000 0.455 39 T N 3.241 117.852 114.554 0.095 0.000 2.829 39 T HA 0.606 5.197 4.350 0.401 0.000 0.280 39 T C -1.423 173.323 174.700 0.077 0.000 0.999 39 T CA -0.471 61.624 62.100 -0.009 0.000 0.983 39 T CB 0.227 69.033 68.868 -0.103 0.000 0.968 39 T HN 0.492 nan 8.240 nan 0.000 0.446 40 Y N 2.272 122.570 120.300 -0.003 0.000 2.562 40 Y HA 0.848 5.663 4.550 0.442 0.000 0.343 40 Y C -1.496 174.398 175.900 -0.011 0.000 1.025 40 Y CA -1.418 56.672 58.100 -0.017 0.000 1.082 40 Y CB 1.047 39.484 38.460 -0.038 0.000 1.264 40 Y HN 0.320 nan 8.280 nan 0.000 0.478 41 V N 2.649 122.697 119.914 0.224 0.000 2.525 41 V HA 0.535 4.895 4.120 0.401 0.000 0.299 41 V C -0.852 175.361 176.094 0.199 0.000 1.034 41 V CA -0.689 61.694 62.300 0.139 0.000 0.863 41 V CB 1.403 33.261 31.823 0.058 0.000 0.999 41 V HN 0.954 nan 8.190 nan 0.000 0.423 42 S N 5.431 121.260 115.700 0.215 0.000 2.449 42 S HA 0.810 5.521 4.470 0.401 0.000 0.310 42 S C -0.815 173.837 174.600 0.087 0.000 1.096 42 S CA -0.761 57.520 58.200 0.134 0.000 1.095 42 S CB 1.272 64.563 63.200 0.151 0.000 1.007 42 S HN 0.533 nan 8.310 nan 0.000 0.474 43 L N 2.853 124.106 121.223 0.050 0.000 2.275 43 L HA 0.826 5.406 4.340 0.401 0.000 0.288 43 L C 0.240 177.130 176.870 0.033 0.000 1.046 43 L CA -0.474 54.392 54.840 0.042 0.000 0.805 43 L CB 1.008 43.083 42.059 0.027 0.000 1.193 43 L HN 0.961 nan 8.230 nan 0.000 0.426 44 A N 2.742 125.585 122.820 0.039 0.000 2.606 44 A HA 0.496 5.056 4.320 0.401 0.000 0.293 44 A C -1.119 176.486 177.584 0.036 0.000 1.082 44 A CA -0.643 51.413 52.037 0.031 0.000 0.685 44 A CB 1.689 20.706 19.000 0.029 0.000 1.284 44 A HN 0.693 nan 8.150 nan 0.000 0.408 45 E N 0.861 121.082 120.200 0.034 0.000 2.313 45 E HA 0.545 5.135 4.350 0.401 0.000 0.276 45 E C -1.205 175.427 176.600 0.053 0.000 1.031 45 E CA -0.177 56.250 56.400 0.046 0.000 0.857 45 E CB 0.524 30.247 29.700 0.038 0.000 1.040 45 E HN 0.472 nan 8.360 nan 0.000 0.408 46 I N 3.839 124.460 120.570 0.084 0.000 2.447 46 I HA 0.112 4.522 4.170 0.401 0.000 0.287 46 I C -0.346 175.872 176.117 0.169 0.000 1.023 46 I CA -0.976 60.387 61.300 0.104 0.000 1.083 46 I CB 1.900 39.942 38.000 0.071 0.000 1.245 46 I HN 0.470 nan 8.210 nan 0.000 0.434 47 E N 5.572 125.850 120.200 0.129 0.000 2.672 47 E HA 0.041 4.632 4.350 0.401 0.000 0.234 47 E C 1.053 177.749 176.600 0.160 0.000 1.162 47 E CA 0.786 57.255 56.400 0.114 0.000 0.952 47 E CB 0.014 29.763 29.700 0.082 0.000 0.987 47 E HN 1.022 nan 8.360 nan 0.000 0.507 48 G N 2.353 111.209 108.800 0.094 0.000 2.255 48 G HA2 -0.219 3.981 3.960 0.401 0.000 0.196 48 G HA3 -0.219 3.981 3.960 0.401 0.000 0.196 48 G C 0.377 175.110 174.900 -0.278 0.000 0.998 48 G CA -0.183 44.872 45.100 -0.073 0.000 0.656 48 G HN 0.482 nan 8.290 nan 0.000 0.490 49 W N 0.400 121.688 121.300 -0.021 0.000 2.661 49 W HA 0.521 5.435 4.660 0.422 0.000 0.288 49 W C 1.590 178.096 176.519 -0.021 0.000 1.014 49 W CA 0.861 58.190 57.345 -0.027 0.000 1.396 49 W CB 0.366 29.799 29.460 -0.045 0.000 0.963 49 W HN 1.223 nan 8.180 nan 0.000 0.584 50 G N 1.389 110.296 108.800 0.178 0.000 2.498 50 G HA2 -0.259 3.942 3.960 0.401 0.000 0.245 50 G HA3 -0.259 3.942 3.960 0.401 0.000 0.245 50 G C -0.104 174.856 174.900 0.100 0.000 1.204 50 G CA -0.109 45.053 45.100 0.104 0.000 0.933 50 G HN -0.150 nan 8.290 nan 0.000 0.574 51 M N 1.986 121.630 119.600 0.073 0.000 2.383 51 M HA 0.432 5.152 4.480 0.401 0.000 0.337 51 M C 0.618 176.953 176.300 0.059 0.000 1.422 51 M CA -0.182 55.152 55.300 0.057 0.000 1.333 51 M CB -0.496 32.129 32.600 0.040 0.000 1.488 51 M HN 1.203 nan 8.290 nan 0.000 0.454 52 V N 4.066 124.011 119.914 0.053 0.000 2.409 52 V HA 0.734 5.094 4.120 0.401 0.000 0.291 52 V C -2.488 173.636 176.094 0.050 0.000 1.020 52 V CA -1.858 60.458 62.300 0.027 0.000 0.848 52 V CB 1.559 33.352 31.823 -0.050 0.000 0.990 52 V HN 0.561 nan 8.190 nan 0.000 0.430 53 P HA 0.405 nan 4.420 nan 0.000 0.286 53 P C -0.391 177.029 177.300 0.201 0.000 1.269 53 P CA 0.086 63.248 63.100 0.103 0.000 0.787 53 P CB 1.602 33.347 31.700 0.074 0.000 0.920 54 S N 2.677 118.467 115.700 0.150 0.000 2.503 54 S HA 0.423 5.134 4.470 0.401 0.000 0.301 54 S C -0.251 174.326 174.600 -0.039 0.000 1.087 54 S CA -0.653 57.593 58.200 0.076 0.000 1.042 54 S CB 0.851 64.107 63.200 0.094 0.000 1.043 54 S HN 0.418 nan 8.310 nan 0.000 0.489 55 N N 1.097 119.694 118.700 -0.172 0.000 2.443 55 N HA 0.702 5.683 4.740 0.401 0.000 0.295 55 N C -0.003 175.259 175.510 -0.412 0.000 1.076 55 N CA -0.386 52.506 53.050 -0.263 0.000 0.919 55 N CB 1.812 40.227 38.487 -0.120 0.000 1.176 55 N HN 0.750 nan 8.380 nan 0.000 0.487 56 G N -0.079 108.058 108.800 -1.106 0.000 2.733 56 G HA2 0.726 4.927 3.960 0.401 0.000 0.288 56 G HA3 0.726 4.927 3.960 0.401 0.000 0.288 56 G C -1.091 173.190 174.900 -1.031 0.000 1.373 56 G CA -0.514 43.877 45.100 -1.183 0.000 0.895 56 G HN 0.316 nan 8.290 nan 0.000 0.479 57 M N 0.395 119.629 119.600 -0.610 0.000 2.518 57 M HA 0.492 5.213 4.480 0.401 0.000 0.300 57 M C -1.214 175.083 176.300 -0.005 0.000 1.175 57 M CA -0.530 54.565 55.300 -0.342 0.000 0.890 57 M CB 2.640 34.896 32.600 -0.573 0.000 1.710 57 M HN 0.280 nan 8.290 nan 0.000 0.453 58 I N 2.519 123.152 120.570 0.105 0.000 2.406 58 I HA 0.526 4.937 4.170 0.401 0.000 0.290 58 I C -0.799 175.393 176.117 0.124 0.000 0.999 58 I CA -1.006 60.382 61.300 0.147 0.000 1.124 58 I CB 1.990 40.106 38.000 0.193 0.000 1.289 58 I HN 0.288 nan 8.210 nan 0.000 0.441 59 V N 7.174 127.134 119.914 0.076 0.000 2.495 59 V HA 0.507 4.868 4.120 0.401 0.000 0.298 59 V C -0.069 176.057 176.094 0.053 0.000 1.031 59 V CA -0.492 61.842 62.300 0.057 0.000 0.871 59 V CB 2.304 34.131 31.823 0.005 0.000 0.988 59 V HN 0.519 nan 8.190 nan 0.000 0.432 60 I N 4.056 124.662 120.570 0.061 0.000 2.474 60 I HA 0.567 4.977 4.170 0.401 0.000 0.294 60 I C -0.592 175.519 176.117 -0.009 0.000 1.005 60 I CA -0.401 60.916 61.300 0.029 0.000 1.113 60 I CB 2.122 40.151 38.000 0.048 0.000 1.289 60 I HN 0.739 nan 8.210 nan 0.000 0.436 61 N N 4.953 123.630 118.700 -0.038 0.000 2.718 61 N HA 0.212 5.192 4.740 0.401 0.000 0.260 61 N C -0.978 174.472 175.510 -0.099 0.000 1.089 61 N CA -0.429 52.579 53.050 -0.070 0.000 1.021 61 N CB 0.871 39.328 38.487 -0.051 0.000 1.618 61 N HN 0.496 nan 8.380 nan 0.000 0.554 62 N N 3.837 122.426 118.700 -0.185 0.000 2.714 62 N HA -0.231 4.749 4.740 0.401 0.000 0.252 62 N C -0.785 174.632 175.510 -0.155 0.000 1.014 62 N CA 1.409 54.323 53.050 -0.226 0.000 0.735 62 N CB -1.115 37.329 38.487 -0.072 0.000 0.924 62 N HN 0.784 nan 8.380 nan 0.000 0.540 63 H N -3.208 115.861 119.070 -0.001 0.000 2.992 63 H HA -0.173 4.624 4.556 0.401 0.000 0.266 63 H C 0.153 175.480 175.328 -0.001 0.000 1.200 63 H CA 1.408 57.456 56.048 -0.000 0.000 1.135 63 H CB -1.467 28.296 29.762 0.003 0.000 1.282 63 H HN 0.618 nan 8.280 nan 0.000 0.351 64 Q N -0.534 119.299 119.800 0.054 0.000 2.399 64 Q HA 0.864 5.445 4.340 0.401 0.000 0.276 64 Q C -0.453 175.563 176.000 0.028 0.000 1.098 64 Q CA -0.414 55.416 55.803 0.045 0.000 0.827 64 Q CB 3.203 31.962 28.738 0.035 0.000 1.386 64 Q HN 0.337 nan 8.270 nan 0.000 0.443 65 A N 0.432 123.275 122.820 0.038 0.000 2.520 65 A HA 0.811 5.371 4.320 0.401 0.000 0.298 65 A C -1.619 176.004 177.584 0.065 0.000 1.051 65 A CA -0.459 51.603 52.037 0.041 0.000 0.690 65 A CB 1.628 20.649 19.000 0.035 0.000 1.281 65 A HN 0.666 nan 8.150 nan 0.000 0.402 66 A N 0.969 123.826 122.820 0.062 0.000 2.312 66 A HA 0.758 5.319 4.320 0.401 0.000 0.326 66 A C -0.986 176.663 177.584 0.109 0.000 1.172 66 A CA -0.432 51.654 52.037 0.082 0.000 0.821 66 A CB 0.896 19.915 19.000 0.032 0.000 1.166 66 A HN 1.624 nan 8.150 nan 0.000 0.493 67 L N 2.592 123.922 121.223 0.178 0.000 2.325 67 L HA 0.568 5.148 4.340 0.401 0.000 0.281 67 L C -1.118 175.865 176.870 0.188 0.000 1.004 67 L CA -0.195 54.786 54.840 0.235 0.000 0.823 67 L CB 1.287 43.554 42.059 0.346 0.000 1.236 67 L HN 0.599 nan 8.230 nan 0.000 0.415 68 L N 5.359 126.617 121.223 0.058 0.000 2.283 68 L HA 0.520 5.101 4.340 0.401 0.000 0.281 68 L C -0.902 175.979 176.870 0.017 0.000 1.033 68 L CA -0.689 54.108 54.840 -0.072 0.000 0.848 68 L CB 0.624 42.517 42.059 -0.277 0.000 1.226 68 L HN 0.666 nan 8.230 nan 0.000 0.429 69 D N 0.310 120.832 120.400 0.203 0.000 10.694 69 D HA -0.115 4.765 4.640 0.401 0.000 0.343 69 D C -0.225 176.404 176.300 0.548 0.000 3.140 69 D CA 1.050 55.280 54.000 0.383 0.000 2.670 69 D CB 0.231 41.184 40.800 0.254 0.000 1.232 69 D HN 0.728 nan 8.370 nan 0.000 0.946 70 T N -2.498 112.324 114.554 0.447 0.000 2.907 70 T HA 0.858 5.449 4.350 0.401 0.000 0.290 70 T C -2.898 171.947 174.700 0.242 0.000 1.066 70 T CA -1.752 60.525 62.100 0.294 0.000 1.012 70 T CB 2.455 71.376 68.868 0.089 0.000 1.184 70 T HN 0.084 nan 8.240 nan 0.000 0.522 71 P HA 0.259 nan 4.420 nan 0.000 0.274 71 P C 1.031 178.368 177.300 0.061 0.000 1.256 71 P CA -0.720 62.443 63.100 0.104 0.000 0.795 71 P CB 0.168 31.863 31.700 -0.009 0.000 1.038 72 I N -1.917 118.682 120.570 0.049 0.000 2.850 72 I HA -0.062 4.349 4.170 0.401 0.000 0.266 72 I C 0.438 176.562 176.117 0.011 0.000 1.257 72 I CA 0.799 62.118 61.300 0.030 0.000 1.465 72 I CB -1.839 36.177 38.000 0.026 0.000 1.091 72 I HN 0.271 nan 8.210 nan 0.000 0.467 73 N N -1.359 117.335 118.700 -0.009 0.000 3.204 73 N HA 0.243 5.224 4.740 0.401 0.000 0.285 73 N C -0.024 175.448 175.510 -0.062 0.000 1.536 73 N CA -0.617 52.417 53.050 -0.026 0.000 0.832 73 N CB 0.103 38.573 38.487 -0.028 0.000 1.645 73 N HN -0.168 nan 8.380 nan 0.000 0.586 74 D N -0.619 119.735 120.400 -0.077 0.000 2.234 74 D HA 0.061 4.941 4.640 0.401 0.000 0.205 74 D C 1.566 177.695 176.300 -0.286 0.000 0.962 74 D CA 1.229 55.137 54.000 -0.154 0.000 0.855 74 D CB -0.297 40.452 40.800 -0.085 0.000 0.951 74 D HN 0.625 nan 8.370 nan 0.000 0.500 75 A N 0.893 123.601 122.820 -0.187 0.000 1.898 75 A HA -0.189 4.372 4.320 0.401 0.000 0.216 75 A C 2.147 179.615 177.584 -0.195 0.000 1.181 75 A CA 1.153 53.078 52.037 -0.187 0.000 0.620 75 A CB -0.453 18.480 19.000 -0.111 0.000 0.819 75 A HN 0.137 nan 8.150 nan 0.000 0.442 76 Q N -1.076 118.633 119.800 -0.153 0.000 2.049 76 Q HA -0.107 4.473 4.340 0.401 0.000 0.198 76 Q C 2.206 178.095 176.000 -0.185 0.000 0.971 76 Q CA 1.799 57.517 55.803 -0.142 0.000 0.833 76 Q CB -0.343 28.339 28.738 -0.093 0.000 0.896 76 Q HN 0.637 nan 8.270 nan 0.000 0.434 77 T N 1.028 115.466 114.554 -0.194 0.000 2.737 77 T HA -0.222 4.368 4.350 0.401 0.000 0.269 77 T C 1.612 176.162 174.700 -0.250 0.000 1.040 77 T CA 1.581 63.573 62.100 -0.181 0.000 1.142 77 T CB -0.167 68.638 68.868 -0.104 0.000 0.861 77 T HN 0.369 nan 8.240 nan 0.000 0.456 78 E N 0.373 120.261 120.200 -0.520 0.000 2.072 78 E HA -0.113 4.478 4.350 0.401 0.000 0.191 78 E C 2.214 178.700 176.600 -0.190 0.000 0.985 78 E CA 0.939 57.007 56.400 -0.553 0.000 0.801 78 E CB -0.130 29.140 29.700 -0.717 0.000 0.750 78 E HN 0.498 nan 8.360 nan 0.000 0.452 79 M N 0.196 119.696 119.600 -0.168 0.000 2.065 79 M HA -0.199 4.522 4.480 0.401 0.000 0.259 79 M C 2.484 178.762 176.300 -0.037 0.000 1.071 79 M CA 1.156 56.405 55.300 -0.085 0.000 1.109 79 M CB -0.532 32.008 32.600 -0.100 0.000 1.313 79 M HN 0.210 nan 8.290 nan 0.000 0.408 80 L N 0.622 121.785 121.223 -0.100 0.000 1.991 80 L HA -0.212 4.368 4.340 0.401 0.000 0.221 80 L C 2.337 179.234 176.870 0.045 0.000 1.079 80 L CA 1.873 56.657 54.840 -0.094 0.000 0.778 80 L CB -0.811 41.085 42.059 -0.271 0.000 0.893 80 L HN 0.089 nan 8.230 nan 0.000 0.437 81 V N 0.236 120.169 119.914 0.031 0.000 2.282 81 V HA -0.338 4.022 4.120 0.401 0.000 0.249 81 V C 2.329 178.467 176.094 0.074 0.000 1.057 81 V CA 2.162 64.510 62.300 0.080 0.000 1.032 81 V CB -0.957 30.960 31.823 0.158 0.000 0.645 81 V HN 0.561 nan 8.190 nan 0.000 0.447 82 N N -1.564 117.179 118.700 0.072 0.000 2.381 82 N HA -0.184 4.797 4.740 0.401 0.000 0.182 82 N C 1.474 177.006 175.510 0.036 0.000 1.025 82 N CA 1.395 54.471 53.050 0.042 0.000 0.888 82 N CB -0.203 38.306 38.487 0.036 0.000 0.965 82 N HN 0.754 nan 8.380 nan 0.000 0.438 83 W N 1.702 122.957 121.300 -0.075 0.000 2.441 83 W HA -0.016 4.882 4.660 0.396 0.000 0.302 83 W C 1.876 178.339 176.519 -0.094 0.000 1.191 83 W CA 0.517 57.812 57.345 -0.083 0.000 1.327 83 W CB -0.411 28.996 29.460 -0.088 0.000 1.128 83 W HN -0.276 nan 8.180 nan 0.000 0.522 84 V N 1.342 121.206 119.914 -0.082 0.000 2.568 84 V HA -0.345 4.015 4.120 0.401 0.000 0.253 84 V C 2.432 178.343 176.094 -0.305 0.000 1.072 84 V CA 2.546 64.689 62.300 -0.262 0.000 1.084 84 V CB -1.671 30.129 31.823 -0.040 0.000 0.676 84 V HN 0.500 nan 8.190 nan 0.000 0.469 85 T N -2.856 111.562 114.554 -0.227 0.000 2.866 85 T HA -0.109 4.482 4.350 0.401 0.000 0.250 85 T C 1.604 176.097 174.700 -0.345 0.000 1.033 85 T CA 1.054 63.027 62.100 -0.211 0.000 1.145 85 T CB -0.362 68.428 68.868 -0.130 0.000 0.866 85 T HN 0.345 nan 8.240 nan 0.000 0.434 86 D N 1.558 121.744 120.400 -0.356 0.000 2.117 86 D HA -0.005 4.876 4.640 0.401 0.000 0.197 86 D C 2.414 178.400 176.300 -0.524 0.000 0.987 86 D CA 1.369 55.126 54.000 -0.405 0.000 0.829 86 D CB -0.260 40.386 40.800 -0.256 0.000 0.961 86 D HN 0.444 nan 8.370 nan 0.000 0.460 87 S N -0.303 115.008 115.700 -0.648 0.000 2.398 87 S HA 0.141 4.852 4.470 0.401 0.000 0.220 87 S C 2.002 176.419 174.600 -0.306 0.000 1.046 87 S CA 0.051 57.908 58.200 -0.571 0.000 0.953 87 S CB 0.168 62.711 63.200 -1.094 0.000 0.856 87 S HN 0.146 nan 8.310 nan 0.000 0.506 88 L N 0.936 121.868 121.223 -0.485 0.000 2.599 88 L HA 0.200 4.781 4.340 0.401 0.000 0.230 88 L C -0.224 176.669 176.870 0.038 0.000 1.141 88 L CA 0.168 54.867 54.840 -0.236 0.000 0.877 88 L CB -0.741 41.084 42.059 -0.390 0.000 1.009 88 L HN 0.349 nan 8.230 nan 0.000 0.447 89 H N -0.635 118.322 119.070 -0.187 0.000 2.626 89 H HA -0.116 4.680 4.556 0.400 0.000 0.317 89 H C 0.151 175.476 175.328 -0.005 0.000 1.140 89 H CA 0.459 56.453 56.048 -0.090 0.000 1.134 89 H CB -1.349 28.385 29.762 -0.046 0.000 1.486 89 H HN 0.506 nan 8.280 nan 0.000 0.417 90 A N 0.027 122.863 122.820 0.026 0.000 2.469 90 A HA 0.705 5.266 4.320 0.401 0.000 0.299 90 A C -0.409 177.177 177.584 0.003 0.000 1.098 90 A CA -0.873 51.196 52.037 0.053 0.000 0.737 90 A CB 1.948 20.962 19.000 0.023 0.000 1.312 90 A HN 0.200 nan 8.150 nan 0.000 0.414 91 K N 1.152 121.569 120.400 0.027 0.000 2.221 91 K HA 0.597 5.158 4.320 0.401 0.000 0.258 91 K C -1.361 175.257 176.600 0.030 0.000 0.944 91 K CA -0.461 55.835 56.287 0.015 0.000 0.823 91 K CB 1.668 34.178 32.500 0.017 0.000 1.113 91 K HN 0.443 nan 8.250 nan 0.000 0.431 92 V N 4.021 123.953 119.914 0.031 0.000 2.455 92 V HA 0.073 4.433 4.120 0.401 0.000 0.273 92 V C 1.200 177.331 176.094 0.061 0.000 1.045 92 V CA 0.168 62.501 62.300 0.056 0.000 0.976 92 V CB 0.869 32.731 31.823 0.065 0.000 0.993 92 V HN 1.085 nan 8.190 nan 0.000 0.475 93 T N 0.051 114.656 114.554 0.085 0.000 2.964 93 T HA 0.143 4.734 4.350 0.401 0.000 0.250 93 T C 0.629 175.426 174.700 0.161 0.000 0.982 93 T CA 0.084 62.243 62.100 0.098 0.000 0.959 93 T CB 0.508 69.427 68.868 0.084 0.000 1.141 93 T HN 0.532 nan 8.240 nan 0.000 0.494 94 T N 1.901 116.565 114.554 0.185 0.000 2.863 94 T HA 0.683 5.273 4.350 0.401 0.000 0.285 94 T C -1.857 173.035 174.700 0.319 0.000 1.009 94 T CA -0.572 61.687 62.100 0.266 0.000 0.989 94 T CB 1.910 70.881 68.868 0.172 0.000 1.004 94 T HN 0.337 nan 8.240 nan 0.000 0.455 95 F N 2.910 122.994 119.950 0.223 0.000 2.569 95 F HA 0.742 5.520 4.527 0.419 0.000 0.312 95 F C -1.827 174.120 175.800 0.245 0.000 1.109 95 F CA -1.094 57.017 58.000 0.187 0.000 0.919 95 F CB 1.126 40.210 39.000 0.140 0.000 1.211 95 F HN 0.465 nan 8.300 nan 0.000 0.446 96 I N 7.917 127.997 120.570 -0.816 0.000 2.503 96 I HA 0.329 4.739 4.170 0.401 0.000 0.282 96 I C -2.583 173.127 176.117 -0.678 0.000 1.059 96 I CA -1.840 59.145 61.300 -0.525 0.000 1.081 96 I CB 2.145 40.082 38.000 -0.104 0.000 1.210 96 I HN 0.338 nan 8.210 nan 0.000 0.450 97 P HA 0.128 nan 4.420 nan 0.000 0.282 97 P C -0.196 177.112 177.300 0.012 0.000 1.249 97 P CA -0.320 62.668 63.100 -0.185 0.000 0.806 97 P CB 1.699 33.423 31.700 0.039 0.000 0.984 98 N N 1.716 120.471 118.700 0.091 0.000 2.270 98 N HA -0.109 4.871 4.740 0.401 0.000 0.181 98 N C 0.360 176.012 175.510 0.238 0.000 1.016 98 N CA 1.012 54.155 53.050 0.154 0.000 0.870 98 N CB 0.166 38.739 38.487 0.144 0.000 0.979 98 N HN 0.663 nan 8.380 nan 0.000 0.431 99 H N -3.426 115.652 119.070 0.012 0.000 2.849 99 H HA -0.016 4.755 4.556 0.358 0.000 0.271 99 H C 0.499 175.857 175.328 0.050 0.000 1.461 99 H CA -0.619 55.433 56.048 0.007 0.000 1.146 99 H CB -0.768 28.938 29.762 -0.092 0.000 1.834 99 H HN 0.097 nan 8.280 nan 0.000 0.555 100 W N 1.226 122.501 121.300 -0.042 0.000 2.525 100 W HA 0.070 4.978 4.660 0.414 0.000 0.259 100 W C -0.389 176.146 176.519 0.026 0.000 1.253 100 W CA 0.377 57.711 57.345 -0.019 0.000 1.262 100 W CB -1.305 28.174 29.460 0.031 0.000 1.122 100 W HN 0.463 nan 8.180 nan 0.000 0.607 101 H N -0.095 118.500 119.070 -0.792 0.000 2.836 101 H HA 0.096 4.891 4.556 0.398 0.000 0.368 101 H C 1.897 177.035 175.328 -0.317 0.000 1.164 101 H CA 0.186 55.815 56.048 -0.698 0.000 1.425 101 H CB 0.920 30.342 29.762 -0.566 0.000 1.414 101 H HN 0.027 nan 8.280 nan 0.000 0.614 102 G N 0.947 109.696 108.800 -0.085 0.000 2.448 102 G HA2 -0.244 3.956 3.960 0.401 0.000 0.219 102 G HA3 -0.244 3.956 3.960 0.401 0.000 0.219 102 G C 0.783 175.680 174.900 -0.006 0.000 1.127 102 G CA 0.871 45.957 45.100 -0.025 0.000 0.766 102 G HN 0.825 nan 8.290 nan 0.000 0.552 103 D N -0.482 119.906 120.400 -0.019 0.000 2.413 103 D HA 0.140 5.021 4.640 0.401 0.000 0.237 103 D C 1.111 177.423 176.300 0.021 0.000 1.171 103 D CA -0.139 53.876 54.000 0.024 0.000 0.839 103 D CB -0.296 40.541 40.800 0.062 0.000 0.950 103 D HN 0.301 nan 8.370 nan 0.000 0.499 104 C N -0.541 118.768 119.300 0.015 0.000 2.947 104 C HA 0.189 4.890 4.460 0.401 0.000 0.453 104 C C 1.891 177.019 174.990 0.229 0.000 1.467 104 C CA -0.311 58.751 59.018 0.072 0.000 2.442 104 C CB -0.233 27.428 27.740 -0.133 0.000 2.794 104 C HN 0.459 nan 8.230 nan 0.000 0.543 105 I N 0.783 121.451 120.570 0.164 0.000 3.904 105 I HA 0.388 4.798 4.170 0.401 0.000 0.333 105 I C 1.779 177.945 176.117 0.082 0.000 1.361 105 I CA 0.802 62.221 61.300 0.198 0.000 1.116 105 I CB -0.732 37.392 38.000 0.207 0.000 1.028 105 I HN 0.262 nan 8.210 nan 0.000 0.398 106 G N 2.125 110.964 108.800 0.065 0.000 2.505 106 G HA2 -0.256 3.944 3.960 0.401 0.000 0.220 106 G HA3 -0.256 3.944 3.960 0.401 0.000 0.220 106 G C 1.382 176.289 174.900 0.011 0.000 1.145 106 G CA 1.069 46.192 45.100 0.037 0.000 0.761 106 G HN 0.583 nan 8.290 nan 0.000 0.571 107 G N -0.417 108.372 108.800 -0.018 0.000 3.277 107 G HA2 0.270 4.470 3.960 0.401 0.000 0.243 107 G HA3 0.270 4.470 3.960 0.401 0.000 0.243 107 G C 1.349 176.202 174.900 -0.078 0.000 1.107 107 G CA 0.314 45.394 45.100 -0.033 0.000 0.771 107 G HN 0.334 nan 8.290 nan 0.000 0.544 108 L N 1.540 122.666 121.223 -0.161 0.000 2.129 108 L HA 0.043 4.623 4.340 0.401 0.000 0.212 108 L C 2.520 179.319 176.870 -0.118 0.000 1.087 108 L CA 2.302 56.992 54.840 -0.251 0.000 0.757 108 L CB -0.608 41.366 42.059 -0.142 0.000 0.896 108 L HN 0.140 nan 8.230 nan 0.000 0.434 109 G N -1.568 107.212 108.800 -0.034 0.000 2.421 109 G HA2 -0.390 3.810 3.960 0.401 0.000 0.216 109 G HA3 -0.390 3.810 3.960 0.401 0.000 0.216 109 G C 1.542 176.440 174.900 -0.003 0.000 1.171 109 G CA 0.952 46.047 45.100 -0.010 0.000 0.775 109 G HN 0.557 nan 8.290 nan 0.000 0.543 110 Y N 1.400 121.649 120.300 -0.086 0.000 2.128 110 Y HA -0.082 4.705 4.550 0.395 0.000 0.284 110 Y C 2.544 178.392 175.900 -0.087 0.000 1.154 110 Y CA 1.476 59.530 58.100 -0.078 0.000 1.149 110 Y CB -0.379 38.033 38.460 -0.080 0.000 0.976 110 Y HN 0.116 nan 8.280 nan 0.000 0.505 111 L N 0.043 121.109 121.223 -0.262 0.000 2.131 111 L HA -0.252 4.328 4.340 0.401 0.000 0.210 111 L C 2.467 179.189 176.870 -0.246 0.000 1.092 111 L CA 1.546 56.190 54.840 -0.326 0.000 0.759 111 L CB -0.659 41.238 42.059 -0.269 0.000 0.903 111 L HN 0.360 nan 8.230 nan 0.000 0.435 112 Q N -0.488 119.205 119.800 -0.177 0.000 2.172 112 Q HA -0.098 4.483 4.340 0.401 0.000 0.200 112 Q C 2.322 178.243 176.000 -0.132 0.000 0.964 112 Q CA 0.673 56.404 55.803 -0.120 0.000 0.855 112 Q CB 0.020 28.710 28.738 -0.081 0.000 0.918 112 Q HN 0.426 nan 8.270 nan 0.000 0.444 113 R N 1.187 121.589 120.500 -0.164 0.000 2.127 113 R HA -0.080 4.501 4.340 0.401 0.000 0.238 113 R C 1.291 177.483 176.300 -0.180 0.000 1.134 113 R CA 1.096 57.108 56.100 -0.148 0.000 0.975 113 R CB -0.228 29.989 30.300 -0.140 0.000 0.865 113 R HN 0.219 nan 8.270 nan 0.000 0.447 114 K N -0.091 120.145 120.400 -0.273 0.000 2.437 114 K HA 0.135 4.695 4.320 0.401 0.000 0.198 114 K C 0.487 177.003 176.600 -0.140 0.000 1.024 114 K CA 0.455 56.600 56.287 -0.235 0.000 1.148 114 K CB 0.544 32.826 32.500 -0.363 0.000 0.860 114 K HN 0.336 nan 8.250 nan 0.000 0.515 115 G N 1.387 110.122 108.800 -0.108 0.000 2.160 115 G HA2 -0.243 3.958 3.960 0.401 0.000 0.251 115 G HA3 -0.243 3.958 3.960 0.401 0.000 0.251 115 G C 0.167 175.052 174.900 -0.025 0.000 1.008 115 G CA -0.034 45.032 45.100 -0.057 0.000 0.724 115 G HN 0.163 nan 8.290 nan 0.000 0.514 116 V N 1.375 121.270 119.914 -0.031 0.000 2.555 116 V HA 0.261 4.621 4.120 0.401 0.000 0.286 116 V C 0.693 176.837 176.094 0.083 0.000 1.044 116 V CA -0.269 62.054 62.300 0.038 0.000 1.026 116 V CB 1.596 33.440 31.823 0.036 0.000 0.981 116 V HN 0.392 nan 8.190 nan 0.000 0.480 117 Q N 3.339 123.228 119.800 0.148 0.000 2.288 117 Q HA 0.325 4.906 4.340 0.401 0.000 0.258 117 Q C 0.013 176.149 176.000 0.225 0.000 0.957 117 Q CA 0.036 55.935 55.803 0.161 0.000 0.919 117 Q CB 1.456 30.336 28.738 0.237 0.000 1.185 117 Q HN 0.903 nan 8.270 nan 0.000 0.408 118 S N 2.350 118.113 115.700 0.104 0.000 2.482 118 S HA 0.732 5.442 4.470 0.401 0.000 0.303 118 S C -0.899 173.712 174.600 0.017 0.000 1.091 118 S CA -0.715 57.630 58.200 0.242 0.000 1.057 118 S CB 0.828 64.296 63.200 0.447 0.000 1.031 118 S HN 0.351 nan 8.310 nan 0.000 0.485 119 Y N 0.621 121.031 120.300 0.183 0.000 2.468 119 Y HA 0.865 5.652 4.550 0.394 0.000 0.342 119 Y C 0.390 176.357 175.900 0.110 0.000 1.021 119 Y CA -0.743 57.474 58.100 0.195 0.000 1.079 119 Y CB 2.032 40.610 38.460 0.196 0.000 1.226 119 Y HN 1.180 nan 8.280 nan 0.000 0.460 120 A N 1.480 124.429 122.820 0.215 0.000 2.586 120 A HA 0.447 5.007 4.320 0.401 0.000 0.291 120 A C -1.491 175.852 177.584 -0.402 0.000 1.062 120 A CA -1.031 51.012 52.037 0.009 0.000 0.666 120 A CB 1.065 20.066 19.000 0.002 0.000 1.281 120 A HN 0.669 nan 8.150 nan 0.000 0.421 121 N N 0.213 118.569 118.700 -0.574 0.000 2.458 121 N HA 0.077 5.058 4.740 0.401 0.000 0.258 121 N C 0.891 176.101 175.510 -0.500 0.000 1.219 121 N CA 0.394 52.914 53.050 -0.883 0.000 0.902 121 N CB 1.289 39.478 38.487 -0.498 0.000 1.076 121 N HN 0.689 nan 8.380 nan 0.000 0.455 122 Q N 3.808 123.319 119.800 -0.481 0.000 2.152 122 Q HA -0.150 4.430 4.340 0.401 0.000 0.206 122 Q C 1.564 177.431 176.000 -0.223 0.000 0.985 122 Q CA 1.996 57.639 55.803 -0.266 0.000 0.863 122 Q CB -0.112 28.506 28.738 -0.199 0.000 0.904 122 Q HN 0.846 nan 8.270 nan 0.000 0.422 123 M N -1.078 118.354 119.600 -0.281 0.000 2.117 123 M HA -0.171 4.549 4.480 0.401 0.000 0.262 123 M C 1.997 178.210 176.300 -0.144 0.000 1.065 123 M CA 1.922 57.089 55.300 -0.221 0.000 1.114 123 M CB -0.484 31.947 32.600 -0.282 0.000 1.361 123 M HN 0.177 nan 8.290 nan 0.000 0.408 124 T N 1.234 115.718 114.554 -0.116 0.000 2.684 124 T HA -0.141 4.450 4.350 0.401 0.000 0.267 124 T C 1.732 176.420 174.700 -0.020 0.000 1.036 124 T CA 1.440 63.541 62.100 0.001 0.000 1.148 124 T CB -0.392 68.487 68.868 0.017 0.000 0.863 124 T HN 0.313 nan 8.240 nan 0.000 0.436 125 I N 1.125 121.655 120.570 -0.067 0.000 2.226 125 I HA -0.169 4.241 4.170 0.401 0.000 0.245 125 I C 2.380 178.453 176.117 -0.074 0.000 1.100 125 I CA 1.142 62.407 61.300 -0.057 0.000 1.374 125 I CB -0.353 37.603 38.000 -0.073 0.000 1.057 125 I HN 0.146 nan 8.210 nan 0.000 0.413 126 D N 0.889 121.228 120.400 -0.101 0.000 2.092 126 D HA -0.160 4.720 4.640 0.401 0.000 0.193 126 D C 2.356 178.575 176.300 -0.136 0.000 0.994 126 D CA 1.409 55.344 54.000 -0.109 0.000 0.828 126 D CB -0.381 40.349 40.800 -0.117 0.000 0.963 126 D HN 0.275 nan 8.370 nan 0.000 0.450 127 L N 0.811 121.923 121.223 -0.185 0.000 2.017 127 L HA -0.156 4.424 4.340 0.401 0.000 0.208 127 L C 2.590 179.306 176.870 -0.257 0.000 1.073 127 L CA 1.206 55.856 54.840 -0.316 0.000 0.745 127 L CB -0.463 41.274 42.059 -0.537 0.000 0.894 127 L HN -0.028 nan 8.230 nan 0.000 0.432 128 A N -0.410 122.348 122.820 -0.104 0.000 2.024 128 A HA -0.243 4.317 4.320 0.401 0.000 0.220 128 A C 2.394 179.963 177.584 -0.026 0.000 1.164 128 A CA 1.811 53.848 52.037 0.001 0.000 0.643 128 A CB -0.388 18.658 19.000 0.076 0.000 0.806 128 A HN 0.330 nan 8.150 nan 0.000 0.451 129 K N -0.069 120.298 120.400 -0.056 0.000 2.076 129 K HA -0.136 4.424 4.320 0.401 0.000 0.204 129 K C 2.007 178.571 176.600 -0.059 0.000 1.051 129 K CA 1.352 57.610 56.287 -0.048 0.000 0.949 129 K CB -0.100 32.369 32.500 -0.052 0.000 0.726 129 K HN 0.780 nan 8.250 nan 0.000 0.443 130 E N 0.106 120.251 120.200 -0.092 0.000 2.358 130 E HA -0.133 4.458 4.350 0.401 0.000 0.195 130 E C 0.877 177.423 176.600 -0.090 0.000 1.010 130 E CA 0.873 57.218 56.400 -0.091 0.000 0.856 130 E CB 0.128 29.761 29.700 -0.113 0.000 0.795 130 E HN 0.097 nan 8.360 nan 0.000 0.504 131 K N 0.364 120.702 120.400 -0.104 0.000 2.410 131 K HA 0.151 4.712 4.320 0.401 0.000 0.200 131 K C 0.614 177.210 176.600 -0.006 0.000 1.023 131 K CA 0.339 56.585 56.287 -0.069 0.000 1.149 131 K CB 0.639 33.074 32.500 -0.109 0.000 0.859 131 K HN 0.302 nan 8.250 nan 0.000 0.514 132 G N 1.895 110.688 108.800 -0.011 0.000 2.249 132 G HA2 -0.273 3.928 3.960 0.401 0.000 0.273 132 G HA3 -0.273 3.928 3.960 0.401 0.000 0.273 132 G C -0.047 174.869 174.900 0.027 0.000 1.036 132 G CA 0.214 45.318 45.100 0.006 0.000 0.824 132 G HN 0.199 nan 8.290 nan 0.000 0.504 133 L N 0.335 121.583 121.223 0.040 0.000 2.352 133 L HA 0.543 5.123 4.340 0.401 0.000 0.269 133 L C -1.327 175.572 176.870 0.047 0.000 1.034 133 L CA -2.537 52.342 54.840 0.066 0.000 0.806 133 L CB 1.013 43.145 42.059 0.121 0.000 1.244 133 L HN -0.073 nan 8.230 nan 0.000 0.447 134 P HA 0.006 nan 4.420 nan 0.000 0.266 134 P C -0.938 176.385 177.300 0.039 0.000 1.193 134 P CA -0.009 63.109 63.100 0.029 0.000 0.770 134 P CB 0.805 32.519 31.700 0.023 0.000 0.836 135 V N 4.769 124.692 119.914 0.016 0.000 2.409 135 V HA 0.280 4.640 4.120 0.401 0.000 0.291 135 V C -2.131 173.964 176.094 0.001 0.000 1.020 135 V CA -2.083 60.224 62.300 0.012 0.000 0.848 135 V CB 1.257 33.071 31.823 -0.016 0.000 0.990 135 V HN 0.490 nan 8.190 nan 0.000 0.430 136 P HA 0.098 nan 4.420 nan 0.000 0.268 136 P C 0.691 177.937 177.300 -0.091 0.000 1.204 136 P CA -0.129 62.980 63.100 0.015 0.000 0.768 136 P CB 0.609 32.353 31.700 0.073 0.000 0.842 137 E N 2.254 122.323 120.200 -0.219 0.000 2.442 137 E HA -0.074 4.517 4.350 0.401 0.000 0.195 137 E C -0.149 176.174 176.600 -0.463 0.000 1.030 137 E CA 1.131 57.314 56.400 -0.363 0.000 0.869 137 E CB -0.160 29.255 29.700 -0.474 0.000 0.857 137 E HN 0.546 nan 8.360 nan 0.000 0.505 138 H N 0.245 119.213 119.070 -0.170 0.000 2.589 138 H HA 0.645 5.440 4.556 0.397 0.000 0.335 138 H C -0.070 175.254 175.328 -0.006 0.000 1.019 138 H CA -0.296 55.668 56.048 -0.141 0.000 1.213 138 H CB 1.820 31.329 29.762 -0.420 0.000 1.472 138 H HN 0.153 nan 8.280 nan 0.000 0.508 139 G N 1.900 110.789 108.800 0.148 0.000 2.658 139 G HA2 0.610 4.810 3.960 0.401 0.000 0.292 139 G HA3 0.610 4.810 3.960 0.401 0.000 0.292 139 G C -1.443 173.557 174.900 0.168 0.000 1.320 139 G CA -0.757 44.382 45.100 0.067 0.000 0.933 139 G HN 0.437 nan 8.290 nan 0.000 0.476 140 F N -1.963 118.028 119.950 0.067 0.000 2.685 140 F HA 0.775 5.532 4.527 0.383 0.000 0.315 140 F C 0.707 176.524 175.800 0.030 0.000 1.126 140 F CA -0.283 57.750 58.000 0.056 0.000 0.950 140 F CB 1.214 40.254 39.000 0.067 0.000 1.360 140 F HN 0.684 nan 8.300 nan 0.000 0.469 141 T N -2.971 111.790 114.554 0.344 0.000 3.480 141 T HA 0.126 4.717 4.350 0.401 0.000 0.229 141 T C 1.043 175.993 174.700 0.415 0.000 0.944 141 T CA 1.334 63.552 62.100 0.197 0.000 1.388 141 T CB -0.572 68.370 68.868 0.122 0.000 1.180 141 T HN 0.621 nan 8.240 nan 0.000 0.414 142 D N 2.810 123.432 120.400 0.371 0.000 2.083 142 D HA 0.042 4.923 4.640 0.401 0.000 0.199 142 D C 0.944 177.471 176.300 0.378 0.000 0.980 142 D CA 1.786 55.994 54.000 0.346 0.000 0.851 142 D CB -0.083 40.840 40.800 0.204 0.000 0.997 142 D HN 0.678 nan 8.370 nan 0.000 0.449 143 S N -1.657 114.114 115.700 0.119 0.000 2.656 143 S HA 0.610 5.321 4.470 0.401 0.000 0.273 143 S C -1.449 172.759 174.600 -0.653 0.000 1.168 143 S CA -0.957 57.030 58.200 -0.355 0.000 0.817 143 S CB 1.947 64.979 63.200 -0.280 0.000 1.146 143 S HN 0.286 nan 8.310 nan 0.000 0.475 144 L N 0.156 120.786 121.223 -0.988 0.000 2.556 144 L HA 0.755 5.335 4.340 0.401 0.000 0.257 144 L C -1.353 175.199 176.870 -0.531 0.000 0.955 144 L CA 0.119 54.561 54.840 -0.663 0.000 0.850 144 L CB 2.111 43.767 42.059 -0.672 0.000 1.398 144 L HN 0.921 nan 8.230 nan 0.000 0.412 145 T N 3.118 117.475 114.554 -0.328 0.000 2.779 145 T HA 0.707 5.297 4.350 0.401 0.000 0.280 145 T C -0.911 173.643 174.700 -0.244 0.000 0.987 145 T CA -0.341 61.604 62.100 -0.259 0.000 0.966 145 T CB 1.451 70.214 68.868 -0.175 0.000 0.933 145 T HN 0.393 nan 8.240 nan 0.000 0.442 146 V N 2.800 122.550 119.914 -0.272 0.000 2.513 146 V HA 0.550 4.910 4.120 0.401 0.000 0.299 146 V C 0.233 176.184 176.094 -0.238 0.000 1.035 146 V CA -0.723 61.365 62.300 -0.354 0.000 0.889 146 V CB 1.993 33.469 31.823 -0.578 0.000 0.988 146 V HN 0.866 nan 8.190 nan 0.000 0.440 147 S N 3.930 119.509 115.700 -0.201 0.000 2.429 147 S HA 0.505 5.215 4.470 0.401 0.000 0.302 147 S C -0.561 173.977 174.600 -0.104 0.000 1.115 147 S CA -0.489 57.635 58.200 -0.126 0.000 1.095 147 S CB 0.644 63.791 63.200 -0.089 0.000 0.987 147 S HN 0.571 nan 8.310 nan 0.000 0.474 148 L N 5.829 127.003 121.223 -0.082 0.000 2.397 148 L HA 0.390 4.970 4.340 0.401 0.000 0.263 148 L C 0.101 176.947 176.870 -0.039 0.000 1.136 148 L CA 0.297 55.106 54.840 -0.052 0.000 1.019 148 L CB -0.385 41.647 42.059 -0.044 0.000 1.352 148 L HN 0.881 nan 8.230 nan 0.000 0.420 149 D N 3.593 123.975 120.400 -0.030 0.000 2.740 149 D HA -0.171 4.710 4.640 0.401 0.000 0.231 149 D C 1.147 177.429 176.300 -0.030 0.000 1.194 149 D CA 1.597 55.584 54.000 -0.021 0.000 0.673 149 D CB -0.868 39.927 40.800 -0.009 0.000 0.995 149 D HN 1.082 nan 8.370 nan 0.000 0.411 150 G N 0.158 108.936 108.800 -0.037 0.000 2.284 150 G HA2 -0.315 3.886 3.960 0.401 0.000 0.216 150 G HA3 -0.315 3.886 3.960 0.401 0.000 0.216 150 G C 0.471 175.342 174.900 -0.047 0.000 1.009 150 G CA 0.132 45.209 45.100 -0.038 0.000 0.625 150 G HN 0.633 nan 8.290 nan 0.000 0.501 151 M N 3.974 123.541 119.600 -0.054 0.000 2.084 151 M HA 0.450 5.171 4.480 0.401 0.000 0.351 151 M C -2.174 174.080 176.300 -0.077 0.000 1.240 151 M CA -2.184 53.077 55.300 -0.064 0.000 1.083 151 M CB 1.339 33.901 32.600 -0.064 0.000 1.593 151 M HN 0.070 nan 8.290 nan 0.000 0.463 152 P HA 0.110 nan 4.420 nan 0.000 0.271 152 P C -1.530 175.711 177.300 -0.098 0.000 1.226 152 P CA 0.163 63.212 63.100 -0.085 0.000 0.765 152 P CB 0.394 32.057 31.700 -0.062 0.000 0.835 153 L N 4.051 125.211 121.223 -0.106 0.000 2.345 153 L HA 0.331 4.911 4.340 0.401 0.000 0.274 153 L C 0.542 177.354 176.870 -0.097 0.000 0.999 153 L CA -0.388 54.396 54.840 -0.094 0.000 0.849 153 L CB 1.568 43.561 42.059 -0.110 0.000 1.220 153 L HN 0.256 nan 8.230 nan 0.000 0.422 154 Q N 2.848 122.640 119.800 -0.014 0.000 2.390 154 Q HA 0.316 4.897 4.340 0.401 0.000 0.249 154 Q C -0.938 175.000 176.000 -0.103 0.000 0.996 154 Q CA -0.482 55.274 55.803 -0.079 0.000 0.899 154 Q CB 1.610 30.461 28.738 0.189 0.000 1.216 154 Q HN 0.592 nan 8.270 nan 0.000 0.465 155 C N 3.781 122.886 119.300 -0.326 0.000 2.285 155 C HA 0.479 5.179 4.460 0.401 0.000 0.335 155 C C -0.527 174.246 174.990 -0.362 0.000 1.267 155 C CA -0.743 58.158 59.018 -0.195 0.000 1.762 155 C CB -1.010 26.623 27.740 -0.178 0.000 2.365 155 C HN 0.657 nan 8.230 nan 0.000 0.527 156 Y N 0.869 121.252 120.300 0.138 0.000 2.462 156 Y HA 0.433 5.216 4.550 0.388 0.000 0.346 156 Y C -0.280 175.810 175.900 0.317 0.000 0.976 156 Y CA -0.864 57.349 58.100 0.189 0.000 1.044 156 Y CB 1.040 39.624 38.460 0.208 0.000 1.230 156 Y HN 0.647 nan 8.280 nan 0.000 0.455 157 Y N 4.102 124.654 120.300 0.420 0.000 2.721 157 Y HA 0.420 5.204 4.550 0.389 0.000 0.328 157 Y C -0.394 175.635 175.900 0.215 0.000 1.003 157 Y CA -1.048 57.231 58.100 0.299 0.000 1.275 157 Y CB 0.223 38.859 38.460 0.293 0.000 1.097 157 Y HN 0.728 nan 8.280 nan 0.000 0.514 158 L N 5.214 126.270 121.223 -0.278 0.000 2.592 158 L HA 0.421 5.001 4.340 0.401 0.000 0.227 158 L C 1.031 177.637 176.870 -0.440 0.000 1.127 158 L CA 0.538 55.217 54.840 -0.268 0.000 0.884 158 L CB -0.568 41.437 42.059 -0.090 0.000 1.065 158 L HN 0.890 nan 8.230 nan 0.000 0.457 159 G N -0.768 107.493 108.800 -0.898 0.000 2.343 159 G HA2 0.078 4.279 3.960 0.401 0.000 0.465 159 G HA3 0.078 4.279 3.960 0.401 0.000 0.465 159 G C -0.425 174.296 174.900 -0.298 0.000 1.282 159 G CA -0.655 44.102 45.100 -0.571 0.000 0.996 159 G HN 0.136 nan 8.290 nan 0.000 0.521 160 G N -0.858 107.884 108.800 -0.097 0.000 2.476 160 G HA2 0.775 4.975 3.960 0.401 0.000 0.269 160 G HA3 0.775 4.975 3.960 0.401 0.000 0.269 160 G C 0.682 175.460 174.900 -0.202 0.000 1.195 160 G CA 0.883 45.937 45.100 -0.077 0.000 0.843 160 G HN 1.935 nan 8.290 nan 0.000 0.545 161 G N -0.325 108.221 108.800 -0.423 0.000 3.453 161 G HA2 0.192 4.392 3.960 0.401 0.000 0.165 161 G HA3 0.192 4.392 3.960 0.401 0.000 0.165 161 G C 0.860 174.940 174.900 -1.367 0.000 1.220 161 G CA 0.716 45.189 45.100 -1.044 0.000 1.305 161 G HN 0.729 nan 8.290 nan 0.000 0.695 162 H N 0.959 118.938 119.070 -1.818 0.000 2.353 162 H HA 0.306 5.113 4.556 0.419 0.000 0.298 162 H C 0.958 175.899 175.328 -0.645 0.000 1.103 162 H CA 2.467 57.766 56.048 -1.249 0.000 1.293 162 H CB -0.159 29.128 29.762 -0.791 0.000 1.372 162 H HN 0.621 nan 8.280 nan 0.000 0.501 163 A N -1.447 120.960 122.820 -0.688 0.000 2.479 163 A HA 0.420 4.980 4.320 0.401 0.000 0.296 163 A C 1.340 178.785 177.584 -0.231 0.000 1.121 163 A CA -0.092 51.656 52.037 -0.481 0.000 0.743 163 A CB 0.706 19.370 19.000 -0.560 0.000 1.323 163 A HN 0.465 nan 8.150 nan 0.000 0.415 164 T N -1.583 112.934 114.554 -0.062 0.000 2.915 164 T HA -0.110 4.481 4.350 0.401 0.000 0.269 164 T C 0.719 175.473 174.700 0.090 0.000 1.071 164 T CA 1.767 63.876 62.100 0.016 0.000 1.132 164 T CB -0.290 68.599 68.868 0.036 0.000 0.878 164 T HN 0.719 nan 8.240 nan 0.000 0.479 165 D N 1.747 122.196 120.400 0.083 0.000 2.369 165 D HA -0.021 4.859 4.640 0.401 0.000 0.211 165 D C 0.333 176.724 176.300 0.151 0.000 1.077 165 D CA -0.537 53.508 54.000 0.075 0.000 0.842 165 D CB -0.986 39.852 40.800 0.063 0.000 0.947 165 D HN 0.731 nan 8.370 nan 0.000 0.509 166 N N 1.371 120.121 118.700 0.083 0.000 2.407 166 N HA 0.092 5.073 4.740 0.401 0.000 0.250 166 N C 0.608 176.219 175.510 0.169 0.000 1.236 166 N CA -0.160 52.916 53.050 0.043 0.000 0.879 166 N CB 1.038 39.397 38.487 -0.213 0.000 1.088 166 N HN 0.297 nan 8.380 nan 0.000 0.450 167 I N -2.199 118.464 120.570 0.155 0.000 3.445 167 I HA 0.751 5.161 4.170 0.401 0.000 0.303 167 I C -0.626 175.544 176.117 0.089 0.000 1.129 167 I CA -1.326 60.105 61.300 0.218 0.000 0.989 167 I CB 1.838 40.035 38.000 0.329 0.000 1.314 167 I HN 0.456 nan 8.210 nan 0.000 0.488 168 V N -0.176 119.818 119.914 0.133 0.000 3.049 168 V HA 0.747 5.108 4.120 0.401 0.000 0.309 168 V C -1.018 175.165 176.094 0.150 0.000 1.148 168 V CA -0.665 61.653 62.300 0.030 0.000 0.990 168 V CB 1.465 33.236 31.823 -0.086 0.000 1.039 168 V HN 0.632 nan 8.190 nan 0.000 0.430 169 V N 3.518 123.523 119.914 0.152 0.000 2.444 169 V HA 0.464 4.825 4.120 0.401 0.000 0.294 169 V C -0.686 175.565 176.094 0.261 0.000 1.022 169 V CA -0.309 62.129 62.300 0.230 0.000 0.850 169 V CB 1.755 33.726 31.823 0.247 0.000 0.992 169 V HN 1.052 nan 8.190 nan 0.000 0.426 170 W N 6.664 128.010 121.300 0.078 0.000 2.478 170 W HA 0.645 5.533 4.660 0.380 0.000 0.318 170 W C -1.626 174.962 176.519 0.114 0.000 1.062 170 W CA -0.994 56.403 57.345 0.085 0.000 1.210 170 W CB 1.660 31.322 29.460 0.336 0.000 1.325 170 W HN 0.435 nan 8.180 nan 0.000 0.496 171 L N 8.729 129.559 121.223 -0.654 0.000 2.335 171 L HA 0.229 4.809 4.340 0.401 0.000 0.268 171 L C -1.665 174.543 176.870 -1.105 0.000 1.037 171 L CA -1.827 52.634 54.840 -0.632 0.000 0.895 171 L CB 1.215 43.053 42.059 -0.369 0.000 1.266 171 L HN 0.234 nan 8.230 nan 0.000 0.439 172 P HA -0.190 nan 4.420 nan 0.000 0.217 172 P C 1.424 178.552 177.300 -0.286 0.000 1.151 172 P CA 1.410 64.222 63.100 -0.481 0.000 0.849 172 P CB 0.163 31.819 31.700 -0.074 0.000 0.787 173 T N -5.095 109.305 114.554 -0.256 0.000 3.107 173 T HA 0.141 4.731 4.350 0.401 0.000 0.249 173 T C 1.147 175.741 174.700 -0.177 0.000 1.096 173 T CA 0.356 62.360 62.100 -0.160 0.000 1.012 173 T CB -0.206 68.592 68.868 -0.116 0.000 0.977 173 T HN 0.016 nan 8.240 nan 0.000 0.527 174 E N 0.734 120.769 120.200 -0.275 0.000 2.500 174 E HA 0.163 4.754 4.350 0.401 0.000 0.217 174 E C 0.011 176.457 176.600 -0.256 0.000 0.848 174 E CA -0.130 56.133 56.400 -0.229 0.000 1.217 174 E CB 0.228 29.803 29.700 -0.209 0.000 1.217 174 E HN 0.341 nan 8.360 nan 0.000 0.573 175 N N 0.862 119.300 118.700 -0.437 0.000 2.756 175 N HA -0.179 4.802 4.740 0.401 0.000 0.248 175 N C -0.758 174.676 175.510 -0.128 0.000 1.062 175 N CA 0.752 53.641 53.050 -0.269 0.000 0.696 175 N CB -1.339 37.169 38.487 0.035 0.000 0.946 175 N HN 0.267 nan 8.380 nan 0.000 0.548 176 I N 0.872 121.247 120.570 -0.325 0.000 2.478 176 I HA 0.292 4.702 4.170 0.401 0.000 0.287 176 I C -0.259 175.945 176.117 0.144 0.000 1.042 176 I CA -0.824 60.486 61.300 0.016 0.000 1.067 176 I CB 1.893 39.888 38.000 -0.008 0.000 1.233 176 I HN -0.068 nan 8.210 nan 0.000 0.431 177 L N 7.193 128.634 121.223 0.362 0.000 2.307 177 L HA 0.546 5.126 4.340 0.401 0.000 0.284 177 L C -1.307 175.705 176.870 0.237 0.000 1.023 177 L CA -0.185 54.851 54.840 0.327 0.000 0.810 177 L CB 1.375 43.540 42.059 0.176 0.000 1.231 177 L HN 0.422 nan 8.230 nan 0.000 0.423 178 F N 4.481 124.448 119.950 0.028 0.000 2.325 178 F HA 0.580 5.081 4.527 -0.045 0.000 0.369 178 F C 0.861 176.650 175.800 -0.018 0.000 1.095 178 F CA -0.898 57.102 58.000 0.000 0.000 1.082 178 F CB 1.296 40.291 39.000 -0.008 0.000 1.289 178 F HN 0.564 nan 8.300 nan 0.000 0.462 179 G N 2.971 111.552 108.800 -0.365 0.000 2.551 179 G HA2 0.359 4.559 3.960 0.401 0.000 0.216 179 G HA3 0.359 4.559 3.960 0.401 0.000 0.216 179 G C 0.879 175.441 174.900 -0.564 0.000 1.137 179 G CA 0.516 45.390 45.100 -0.377 0.000 0.798 179 G HN 1.360 nan 8.290 nan 0.000 0.536 180 G N -1.008 107.226 108.800 -0.943 0.000 2.542 180 G HA2 -0.286 3.914 3.960 0.401 0.000 0.235 180 G HA3 -0.286 3.914 3.960 0.401 0.000 0.235 180 G C 0.924 175.592 174.900 -0.385 0.000 1.286 180 G CA 0.058 44.718 45.100 -0.734 0.000 0.904 180 G HN 0.606 nan 8.290 nan 0.000 0.577 181 C N 1.034 120.119 119.300 -0.357 0.000 2.500 181 C HA 0.192 4.893 4.460 0.401 0.000 0.273 181 C C 2.914 177.759 174.990 -0.240 0.000 1.428 181 C CA 1.646 60.415 59.018 -0.415 0.000 1.766 181 C CB -1.770 25.415 27.740 -0.924 0.000 1.817 181 C HN 0.676 nan 8.230 nan 0.000 0.543 182 M N -0.739 118.749 119.600 -0.186 0.000 2.557 182 M HA 0.148 4.868 4.480 0.401 0.000 0.259 182 M C 0.050 176.556 176.300 0.343 0.000 1.086 182 M CA 1.701 56.992 55.300 -0.016 0.000 1.096 182 M CB -0.192 32.295 32.600 -0.189 0.000 1.424 182 M HN 0.174 nan 8.290 nan 0.000 0.488 183 L N 1.434 122.737 121.223 0.132 0.000 2.346 183 L HA 0.597 5.178 4.340 0.401 0.000 0.276 183 L C -0.639 176.296 176.870 0.109 0.000 1.006 183 L CA -0.947 53.971 54.840 0.130 0.000 0.817 183 L CB 1.856 43.940 42.059 0.043 0.000 1.272 183 L HN -0.034 nan 8.230 nan 0.000 0.421 184 K N 1.502 121.979 120.400 0.129 0.000 2.166 184 K HA 0.323 4.883 4.320 0.401 0.000 0.245 184 K C -0.615 176.070 176.600 0.141 0.000 0.967 184 K CA -0.666 55.700 56.287 0.130 0.000 0.863 184 K CB 1.162 33.740 32.500 0.131 0.000 1.107 184 K HN 0.592 nan 8.250 nan 0.000 0.436 185 D N 0.175 120.640 120.400 0.107 0.000 2.398 185 D HA 0.017 4.898 4.640 0.401 0.000 0.247 185 D C 0.023 176.322 176.300 -0.003 0.000 1.227 185 D CA -0.306 53.724 54.000 0.050 0.000 0.980 185 D CB 0.689 41.492 40.800 0.005 0.000 1.106 185 D HN 0.290 nan 8.370 nan 0.000 0.493 186 N N -0.270 118.335 118.700 -0.159 0.000 2.223 186 N HA -0.144 4.837 4.740 0.401 0.000 0.185 186 N C 0.749 175.983 175.510 -0.461 0.000 1.016 186 N CA 1.005 53.763 53.050 -0.486 0.000 0.863 186 N CB -0.125 38.175 38.487 -0.311 0.000 0.983 186 N HN 0.428 nan 8.380 nan 0.000 0.429 187 Q N 0.087 119.780 119.800 -0.178 0.000 2.296 187 Q HA 0.403 4.983 4.340 0.401 0.000 0.273 187 Q C -0.858 175.147 176.000 0.008 0.000 0.900 187 Q CA -0.269 55.483 55.803 -0.085 0.000 0.993 187 Q CB 0.409 29.111 28.738 -0.060 0.000 1.132 187 Q HN 0.205 nan 8.270 nan 0.000 0.439 188 A N -0.536 122.337 122.820 0.088 0.000 2.324 188 A HA 0.593 5.153 4.320 0.401 0.000 0.330 188 A C 0.667 178.364 177.584 0.188 0.000 1.165 188 A CA -0.360 51.761 52.037 0.139 0.000 0.813 188 A CB 0.832 19.920 19.000 0.147 0.000 1.197 188 A HN 0.324 nan 8.150 nan 0.000 0.484 189 T N -1.886 112.734 114.554 0.110 0.000 3.058 189 T HA 0.293 4.883 4.350 0.401 0.000 0.278 189 T C 0.599 175.336 174.700 0.061 0.000 0.974 189 T CA 0.543 62.692 62.100 0.082 0.000 0.893 189 T CB -0.110 68.799 68.868 0.067 0.000 1.138 189 T HN 0.688 nan 8.240 nan 0.000 0.529 190 S N 0.385 116.127 115.700 0.070 0.000 2.509 190 S HA 0.610 5.320 4.470 0.401 0.000 0.297 190 S C 0.729 175.361 174.600 0.053 0.000 1.118 190 S CA -0.957 57.288 58.200 0.076 0.000 1.074 190 S CB 1.234 64.497 63.200 0.106 0.000 1.038 190 S HN 0.391 nan 8.310 nan 0.000 0.498 191 I N 3.628 124.215 120.570 0.027 0.000 3.226 191 I HA 0.271 4.682 4.170 0.401 0.000 0.277 191 I C 1.013 177.179 176.117 0.082 0.000 1.243 191 I CA 1.151 62.432 61.300 -0.031 0.000 1.459 191 I CB -0.639 37.248 38.000 -0.189 0.000 1.093 191 I HN 1.009 nan 8.210 nan 0.000 0.453 192 G N 1.479 110.354 108.800 0.125 0.000 2.632 192 G HA2 -0.339 3.862 3.960 0.401 0.000 0.224 192 G HA3 -0.339 3.862 3.960 0.401 0.000 0.224 192 G C -0.335 174.728 174.900 0.271 0.000 1.341 192 G CA -0.019 45.198 45.100 0.196 0.000 0.880 192 G HN 0.498 nan 8.290 nan 0.000 0.566 193 N N 0.981 119.810 118.700 0.215 0.000 2.416 193 N HA 0.321 5.302 4.740 0.401 0.000 0.271 193 N C 1.334 176.942 175.510 0.165 0.000 1.245 193 N CA 0.460 53.674 53.050 0.274 0.000 0.940 193 N CB -0.156 38.347 38.487 0.027 0.000 1.175 193 N HN 1.047 nan 8.380 nan 0.000 0.483 194 I N 0.316 120.965 120.570 0.132 0.000 3.889 194 I HA 0.252 4.662 4.170 0.401 0.000 0.332 194 I C 0.813 176.965 176.117 0.057 0.000 1.493 194 I CA -0.437 60.893 61.300 0.050 0.000 1.158 194 I CB 0.048 38.054 38.000 0.010 0.000 1.117 194 I HN 0.188 nan 8.210 nan 0.000 0.411 195 S N 1.719 117.478 115.700 0.098 0.000 2.407 195 S HA -0.166 4.544 4.470 0.401 0.000 0.235 195 S C 1.088 175.767 174.600 0.132 0.000 1.036 195 S CA 1.904 60.178 58.200 0.122 0.000 1.013 195 S CB -0.222 63.064 63.200 0.143 0.000 0.820 195 S HN 0.641 nan 8.310 nan 0.000 0.476 196 D N -0.030 120.431 120.400 0.102 0.000 2.503 196 D HA 0.371 5.251 4.640 0.401 0.000 0.218 196 D C 0.247 176.524 176.300 -0.039 0.000 1.183 196 D CA 0.027 54.095 54.000 0.114 0.000 0.827 196 D CB 0.505 41.485 40.800 0.300 0.000 1.034 196 D HN 0.294 nan 8.370 nan 0.000 0.510 197 A N 0.914 123.673 122.820 -0.103 0.000 2.346 197 A HA 0.225 4.785 4.320 0.401 0.000 0.252 197 A C 0.153 177.718 177.584 -0.031 0.000 1.089 197 A CA 0.041 51.986 52.037 -0.152 0.000 0.797 197 A CB 0.630 19.577 19.000 -0.088 0.000 1.047 197 A HN -0.057 nan 8.150 nan 0.000 0.494 198 D N 1.746 122.124 120.400 -0.036 0.000 2.434 198 D HA 0.300 5.181 4.640 0.401 0.000 0.275 198 D C 0.771 177.158 176.300 0.144 0.000 1.172 198 D CA -0.396 53.630 54.000 0.043 0.000 0.916 198 D CB 0.597 41.405 40.800 0.013 0.000 1.041 198 D HN 0.062 nan 8.370 nan 0.000 0.501 199 V N 2.258 122.302 119.914 0.216 0.000 2.568 199 V HA -0.214 4.146 4.120 0.401 0.000 0.253 199 V C 2.280 178.519 176.094 0.242 0.000 1.072 199 V CA 2.023 64.512 62.300 0.315 0.000 1.084 199 V CB -0.533 31.449 31.823 0.265 0.000 0.676 199 V HN 0.505 nan 8.190 nan 0.000 0.469 200 T N 0.209 114.863 114.554 0.167 0.000 2.812 200 T HA -0.066 4.525 4.350 0.401 0.000 0.264 200 T C 2.050 176.824 174.700 0.123 0.000 1.042 200 T CA 1.530 63.704 62.100 0.122 0.000 1.140 200 T CB -0.267 68.654 68.868 0.088 0.000 0.870 200 T HN 0.584 nan 8.240 nan 0.000 0.445 201 A N 0.939 123.834 122.820 0.125 0.000 1.898 201 A HA -0.009 4.551 4.320 0.401 0.000 0.214 201 A C 2.014 179.698 177.584 0.167 0.000 1.183 201 A CA 0.785 52.884 52.037 0.102 0.000 0.622 201 A CB -1.057 17.975 19.000 0.054 0.000 0.824 201 A HN 0.564 nan 8.150 nan 0.000 0.444 202 W N 1.290 122.589 121.300 -0.002 0.000 2.244 202 W HA -0.233 4.669 4.660 0.404 0.000 0.336 202 W C -1.152 175.359 176.519 -0.012 0.000 1.352 202 W CA 2.944 60.284 57.345 -0.008 0.000 1.343 202 W CB -1.959 27.500 29.460 -0.002 0.000 1.111 202 W HN 0.277 nan 8.180 nan 0.000 0.481 203 P HA -0.139 nan 4.420 nan 0.000 0.217 203 P C 1.438 178.790 177.300 0.085 0.000 1.151 203 P CA 2.574 65.735 63.100 0.103 0.000 0.828 203 P CB -0.233 31.492 31.700 0.041 0.000 0.788 204 K N -1.310 119.138 120.400 0.080 0.000 2.296 204 K HA 0.023 4.583 4.320 0.401 0.000 0.200 204 K C 1.736 178.356 176.600 0.035 0.000 1.048 204 K CA 1.188 57.500 56.287 0.043 0.000 0.966 204 K CB -0.601 31.918 32.500 0.031 0.000 0.754 204 K HN 0.125 nan 8.250 nan 0.000 0.466 205 T N 1.695 116.286 114.554 0.063 0.000 2.942 205 T HA 0.030 4.621 4.350 0.401 0.000 0.265 205 T C 1.754 176.488 174.700 0.056 0.000 1.062 205 T CA 0.693 62.809 62.100 0.028 0.000 1.139 205 T CB 0.020 68.890 68.868 0.003 0.000 0.883 205 T HN 0.100 nan 8.240 nan 0.000 0.468 206 L N 0.688 121.980 121.223 0.115 0.000 2.179 206 L HA -0.017 4.564 4.340 0.401 0.000 0.208 206 L C 2.322 179.219 176.870 0.045 0.000 1.096 206 L CA 0.819 55.718 54.840 0.100 0.000 0.779 206 L CB -0.419 41.709 42.059 0.116 0.000 0.922 206 L HN 0.117 nan 8.230 nan 0.000 0.443 207 D N 0.646 121.063 120.400 0.027 0.000 2.097 207 D HA -0.154 4.726 4.640 0.401 0.000 0.197 207 D C 2.149 178.438 176.300 -0.018 0.000 0.984 207 D CA 1.179 55.179 54.000 0.001 0.000 0.826 207 D CB 0.016 40.813 40.800 -0.005 0.000 0.973 207 D HN 0.231 nan 8.370 nan 0.000 0.460 208 K N 0.359 120.745 120.400 -0.022 0.000 2.063 208 K HA -0.085 4.475 4.320 0.401 0.000 0.208 208 K C 2.164 178.735 176.600 -0.047 0.000 1.048 208 K CA 0.616 56.871 56.287 -0.054 0.000 0.928 208 K CB -0.102 32.364 32.500 -0.057 0.000 0.713 208 K HN -0.012 nan 8.250 nan 0.000 0.442 209 V N 1.673 121.598 119.914 0.019 0.000 2.427 209 V HA -0.242 4.119 4.120 0.401 0.000 0.248 209 V C 2.305 178.456 176.094 0.095 0.000 1.051 209 V CA 1.611 63.976 62.300 0.108 0.000 1.048 209 V CB -0.341 31.525 31.823 0.073 0.000 0.666 209 V HN 0.312 nan 8.190 nan 0.000 0.456 210 K N 0.110 120.523 120.400 0.022 0.000 2.097 210 K HA -0.131 4.429 4.320 0.401 0.000 0.205 210 K C 2.153 178.717 176.600 -0.060 0.000 1.050 210 K CA 1.413 57.699 56.287 -0.003 0.000 0.938 210 K CB -0.234 32.263 32.500 -0.005 0.000 0.718 210 K HN 0.439 nan 8.250 nan 0.000 0.442 211 A N 1.295 124.055 122.820 -0.099 0.000 1.872 211 A HA -0.115 4.446 4.320 0.401 0.000 0.214 211 A C 1.826 179.238 177.584 -0.288 0.000 1.187 211 A CA 1.399 53.342 52.037 -0.158 0.000 0.614 211 A CB -0.227 18.688 19.000 -0.142 0.000 0.826 211 A HN 0.252 nan 8.150 nan 0.000 0.442 212 K N -1.466 118.661 120.400 -0.455 0.000 2.167 212 K HA 0.015 4.576 4.320 0.401 0.000 0.203 212 K C -0.421 175.425 176.600 -1.257 0.000 1.052 212 K CA 0.872 56.596 56.287 -0.939 0.000 0.956 212 K CB -0.043 31.610 32.500 -1.411 0.000 0.735 212 K HN 0.521 nan 8.250 nan 0.000 0.451 213 F N 0.972 120.639 119.950 -0.472 0.000 2.739 213 F HA 0.236 5.022 4.527 0.432 0.000 0.345 213 F C -1.711 173.866 175.800 -0.373 0.000 1.373 213 F CA -2.196 55.413 58.000 -0.651 0.000 1.160 213 F CB 0.552 38.995 39.000 -0.928 0.000 1.137 213 F HN -0.095 nan 8.300 nan 0.000 0.524 214 P HA -0.186 nan 4.420 nan 0.000 0.218 214 P C 1.191 178.486 177.300 -0.009 0.000 1.148 214 P CA 1.444 64.504 63.100 -0.065 0.000 0.822 214 P CB 0.118 31.770 31.700 -0.080 0.000 0.784 215 S N -1.267 114.438 115.700 0.009 0.000 2.743 215 S HA 0.386 5.097 4.470 0.401 0.000 0.230 215 S C 0.922 175.650 174.600 0.212 0.000 0.950 215 S CA -0.484 57.776 58.200 0.100 0.000 0.976 215 S CB -0.981 62.297 63.200 0.131 0.000 0.779 215 S HN 0.229 nan 8.310 nan 0.000 0.487 216 A N 1.575 124.515 122.820 0.200 0.000 2.488 216 A HA 0.415 4.975 4.320 0.401 0.000 0.249 216 A C 1.271 178.953 177.584 0.162 0.000 1.083 216 A CA -0.489 51.736 52.037 0.314 0.000 0.768 216 A CB 0.176 19.331 19.000 0.259 0.000 1.017 216 A HN 0.609 nan 8.150 nan 0.000 0.496 217 R N 1.480 122.032 120.500 0.086 0.000 2.112 217 R HA 0.129 4.710 4.340 0.401 0.000 0.216 217 R C -0.720 175.485 176.300 -0.158 0.000 1.080 217 R CA 0.850 56.859 56.100 -0.151 0.000 0.996 217 R CB 0.130 30.206 30.300 -0.374 0.000 0.902 217 R HN 0.790 nan 8.270 nan 0.000 0.449 218 Y N -0.267 120.085 120.300 0.087 0.000 2.421 218 Y HA 0.412 5.201 4.550 0.398 0.000 0.339 218 Y C -1.095 174.871 175.900 0.110 0.000 0.996 218 Y CA -1.413 56.725 58.100 0.064 0.000 1.046 218 Y CB 2.607 41.029 38.460 -0.064 0.000 1.226 218 Y HN -0.317 nan 8.280 nan 0.000 0.445 219 V N 4.806 124.901 119.914 0.301 0.000 2.409 219 V HA 0.402 4.762 4.120 0.401 0.000 0.291 219 V C -0.610 175.610 176.094 0.210 0.000 1.020 219 V CA -0.816 61.612 62.300 0.213 0.000 0.848 219 V CB 1.647 33.562 31.823 0.154 0.000 0.990 219 V HN 0.495 nan 8.190 nan 0.000 0.430 220 V N 8.044 128.081 119.914 0.205 0.000 2.357 220 V HA 0.435 4.796 4.120 0.401 0.000 0.284 220 V C -1.911 174.272 176.094 0.148 0.000 1.018 220 V CA -1.544 60.894 62.300 0.230 0.000 0.841 220 V CB 1.800 33.796 31.823 0.289 0.000 0.991 220 V HN 0.716 nan 8.190 nan 0.000 0.437 221 P HA 0.210 nan 4.420 nan 0.000 0.279 221 P C 0.848 178.114 177.300 -0.056 0.000 1.282 221 P CA -0.130 62.964 63.100 -0.010 0.000 0.788 221 P CB 1.407 33.127 31.700 0.033 0.000 1.139 222 G N -1.057 107.638 108.800 -0.175 0.000 2.430 222 G HA2 -0.026 4.174 3.960 0.401 0.000 0.216 222 G HA3 -0.026 4.174 3.960 0.401 0.000 0.216 222 G C 0.476 175.009 174.900 -0.612 0.000 1.146 222 G CA 0.585 45.466 45.100 -0.365 0.000 0.793 222 G HN 0.590 nan 8.290 nan 0.000 0.537 223 H N -1.061 117.993 119.070 -0.026 0.000 2.865 223 H HA 0.518 5.342 4.556 0.447 0.000 0.362 223 H C 0.501 175.824 175.328 -0.008 0.000 1.114 223 H CA -0.106 55.928 56.048 -0.023 0.000 1.208 223 H CB 1.658 31.392 29.762 -0.048 0.000 1.727 223 H HN 0.509 nan 8.280 nan 0.000 0.534 224 G N 2.516 111.372 108.800 0.094 0.000 2.483 224 G HA2 -0.158 4.043 3.960 0.401 0.000 0.521 224 G HA3 -0.158 4.043 3.960 0.401 0.000 0.521 224 G C -1.210 173.683 174.900 -0.012 0.000 1.278 224 G CA -0.802 44.320 45.100 0.037 0.000 0.965 224 G HN 0.543 nan 8.290 nan 0.000 0.504 225 D N -0.053 120.304 120.400 -0.071 0.000 2.348 225 D HA 0.552 5.432 4.640 0.401 0.000 0.249 225 D C 0.482 176.690 176.300 -0.153 0.000 1.110 225 D CA 0.289 54.174 54.000 -0.192 0.000 0.967 225 D CB 0.779 41.403 40.800 -0.294 0.000 1.139 225 D HN 0.591 nan 8.370 nan 0.000 0.466 226 Y N -1.434 118.843 120.300 -0.039 0.000 2.392 226 Y HA 0.691 5.476 4.550 0.391 0.000 0.323 226 Y C 0.570 176.460 175.900 -0.015 0.000 1.291 226 Y CA -0.881 57.201 58.100 -0.031 0.000 1.345 226 Y CB 0.691 39.098 38.460 -0.088 0.000 1.320 226 Y HN 0.476 nan 8.280 nan 0.000 0.518 227 G N -0.882 108.119 108.800 0.335 0.000 2.604 227 G HA2 0.485 4.686 3.960 0.401 0.000 0.242 227 G HA3 0.485 4.686 3.960 0.401 0.000 0.242 227 G C -0.647 174.438 174.900 0.307 0.000 1.208 227 G CA -0.363 44.902 45.100 0.274 0.000 0.912 227 G HN 1.057 nan 8.290 nan 0.000 0.502 228 G N -1.440 107.484 108.800 0.207 0.000 2.782 228 G HA2 0.472 4.672 3.960 0.401 0.000 0.201 228 G HA3 0.472 4.672 3.960 0.401 0.000 0.201 228 G C 1.352 176.331 174.900 0.132 0.000 1.374 228 G CA 1.287 46.494 45.100 0.178 0.000 1.039 228 G HN 1.343 nan 8.290 nan 0.000 0.576 229 T N -1.035 113.581 114.554 0.103 0.000 3.072 229 T HA -0.071 4.520 4.350 0.401 0.000 0.266 229 T C 1.767 176.511 174.700 0.072 0.000 1.127 229 T CA 1.643 63.792 62.100 0.082 0.000 1.107 229 T CB -0.096 68.809 68.868 0.062 0.000 0.910 229 T HN 0.583 nan 8.240 nan 0.000 0.513 230 E N 2.361 122.604 120.200 0.071 0.000 2.265 230 E HA -0.124 4.467 4.350 0.401 0.000 0.196 230 E C 2.010 178.665 176.600 0.091 0.000 0.996 230 E CA 0.721 57.161 56.400 0.066 0.000 0.832 230 E CB -0.792 28.937 29.700 0.048 0.000 0.756 230 E HN 0.570 nan 8.360 nan 0.000 0.491 231 L N -0.048 121.231 121.223 0.094 0.000 2.141 231 L HA -0.114 4.467 4.340 0.401 0.000 0.209 231 L C 2.403 179.346 176.870 0.121 0.000 1.094 231 L CA 0.636 55.549 54.840 0.121 0.000 0.763 231 L CB -0.587 41.534 42.059 0.103 0.000 0.908 231 L HN 0.046 nan 8.230 nan 0.000 0.437 232 I N 0.382 121.004 120.570 0.087 0.000 2.202 232 I HA -0.231 4.179 4.170 0.401 0.000 0.242 232 I C 2.630 178.776 176.117 0.048 0.000 1.091 232 I CA 1.277 62.617 61.300 0.066 0.000 1.368 232 I CB -0.480 37.551 38.000 0.053 0.000 1.058 232 I HN 0.164 nan 8.210 nan 0.000 0.410 233 E N -0.099 120.133 120.200 0.054 0.000 2.110 233 E HA -0.286 4.305 4.350 0.401 0.000 0.193 233 E C 2.247 178.868 176.600 0.036 0.000 0.988 233 E CA 1.463 57.885 56.400 0.035 0.000 0.804 233 E CB -0.248 29.477 29.700 0.042 0.000 0.745 233 E HN 0.602 nan 8.360 nan 0.000 0.458 234 H N -0.816 118.248 119.070 -0.010 0.000 2.326 234 H HA -0.016 4.778 4.556 0.397 0.000 0.301 234 H C 1.806 177.109 175.328 -0.042 0.000 1.081 234 H CA 2.369 58.406 56.048 -0.018 0.000 1.334 234 H CB -0.404 29.355 29.762 -0.006 0.000 1.385 234 H HN 0.139 nan 8.280 nan 0.000 0.504 235 T N 0.492 114.982 114.554 -0.106 0.000 2.759 235 T HA -0.160 4.430 4.350 0.401 0.000 0.269 235 T C 1.917 176.442 174.700 -0.291 0.000 1.042 235 T CA 1.590 63.575 62.100 -0.191 0.000 1.140 235 T CB -0.149 68.698 68.868 -0.035 0.000 0.864 235 T HN 0.350 nan 8.240 nan 0.000 0.455 236 K N 0.786 121.069 120.400 -0.195 0.000 2.097 236 K HA -0.115 4.445 4.320 0.401 0.000 0.205 236 K C 2.399 178.877 176.600 -0.203 0.000 1.050 236 K CA 1.113 57.284 56.287 -0.194 0.000 0.938 236 K CB -0.043 32.401 32.500 -0.094 0.000 0.718 236 K HN 0.407 nan 8.250 nan 0.000 0.442 237 Q N 0.543 120.223 119.800 -0.199 0.000 2.061 237 Q HA -0.184 4.397 4.340 0.401 0.000 0.204 237 Q C 2.199 178.072 176.000 -0.212 0.000 0.984 237 Q CA 1.910 57.606 55.803 -0.178 0.000 0.846 237 Q CB -0.193 28.442 28.738 -0.173 0.000 0.902 237 Q HN 0.365 nan 8.270 nan 0.000 0.421 238 I N 0.023 120.406 120.570 -0.313 0.000 2.099 238 I HA -0.304 4.107 4.170 0.401 0.000 0.239 238 I C 2.315 178.300 176.117 -0.220 0.000 1.066 238 I CA 1.082 62.227 61.300 -0.260 0.000 1.324 238 I CB -0.476 37.340 38.000 -0.307 0.000 1.037 238 I HN 0.069 nan 8.210 nan 0.000 0.401 239 V N 1.155 120.851 119.914 -0.363 0.000 2.278 239 V HA -0.379 3.982 4.120 0.401 0.000 0.251 239 V C 2.007 178.013 176.094 -0.146 0.000 1.062 239 V CA 2.567 64.638 62.300 -0.381 0.000 1.038 239 V CB -0.987 30.403 31.823 -0.723 0.000 0.646 239 V HN 0.483 nan 8.190 nan 0.000 0.447 240 N N -0.827 117.789 118.700 -0.140 0.000 2.289 240 N HA -0.242 4.739 4.740 0.401 0.000 0.184 240 N C 1.944 177.423 175.510 -0.053 0.000 1.016 240 N CA 1.075 54.081 53.050 -0.073 0.000 0.872 240 N CB -0.063 38.380 38.487 -0.072 0.000 0.973 240 N HN 0.615 nan 8.380 nan 0.000 0.433 241 Q N -0.121 119.644 119.800 -0.058 0.000 2.137 241 Q HA -0.171 4.409 4.340 0.401 0.000 0.198 241 Q C 1.739 177.713 176.000 -0.044 0.000 0.960 241 Q CA 0.870 56.644 55.803 -0.049 0.000 0.847 241 Q CB -0.039 28.670 28.738 -0.048 0.000 0.915 241 Q HN 0.467 nan 8.270 nan 0.000 0.448 242 Y N 0.785 121.032 120.300 -0.089 0.000 2.242 242 Y HA -0.132 4.662 4.550 0.406 0.000 0.291 242 Y C 1.714 177.592 175.900 -0.036 0.000 1.137 242 Y CA 1.415 59.479 58.100 -0.060 0.000 1.181 242 Y CB 0.020 38.436 38.460 -0.073 0.000 0.989 242 Y HN 0.107 nan 8.280 nan 0.000 0.527 243 I N -0.040 120.513 120.570 -0.028 0.000 2.394 243 I HA -0.244 4.167 4.170 0.401 0.000 0.251 243 I C 1.944 177.991 176.117 -0.117 0.000 1.136 243 I CA 1.482 62.754 61.300 -0.046 0.000 1.425 243 I CB -0.317 37.702 38.000 0.031 0.000 1.079 243 I HN 0.279 nan 8.210 nan 0.000 0.425 244 E N 0.518 120.652 120.200 -0.111 0.000 2.152 244 E HA -0.150 4.441 4.350 0.401 0.000 0.192 244 E C 2.082 178.604 176.600 -0.132 0.000 0.983 244 E CA 1.428 57.770 56.400 -0.097 0.000 0.818 244 E CB -0.035 29.623 29.700 -0.071 0.000 0.758 244 E HN 0.466 nan 8.360 nan 0.000 0.467 245 S N 0.066 115.643 115.700 -0.204 0.000 2.607 245 S HA -0.051 4.660 4.470 0.401 0.000 0.224 245 S C 1.829 176.291 174.600 -0.231 0.000 0.969 245 S CA 1.004 59.080 58.200 -0.208 0.000 0.927 245 S CB -0.186 62.876 63.200 -0.229 0.000 0.772 245 S HN 0.295 nan 8.310 nan 0.000 0.533 246 T N -2.298 112.106 114.554 -0.250 0.000 2.990 246 T HA 0.295 4.885 4.350 0.401 0.000 0.249 246 T C 0.928 175.571 174.700 -0.095 0.000 1.039 246 T CA -0.046 61.945 62.100 -0.182 0.000 1.036 246 T CB -0.163 68.590 68.868 -0.191 0.000 0.994 246 T HN 0.240 nan 8.240 nan 0.000 0.489 247 S N 0.000 115.648 115.700 -0.087 0.000 2.498 247 S HA 0.000 4.710 4.470 0.401 0.000 0.327 247 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 247 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517