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 1vi9_1_D DATA FIRST_RESID 1 DATA SEQUENCE LXKNILAIQS HVVYGHAGNS AAEFPXRRLG ANVWPLNTVQ FSNHTQYGKW DATA SEQUENCE TGXVXPPSHL TEIVQGIAAI DKLHTCDAVL SGYLGSAEQG EHILGIVRQV DATA SEQUENCE KAANPQAKYF CDPVXGHPEK GCIVAPGVAE FHVRHGLPAS DIIAPNLVEL DATA SEQUENCE EILCEHAVNN VEEAVLAARE LIAQGPQIVL VKHLARAGYS RDRFEXLLVT DATA SEQUENCE ADEAWHISRP LVDFGXRQPV GVGDVTSGLL LVKLLQGATL QEALEHVTAA DATA SEQUENCE VYEIXVTTKA XQEYELQVVA AQDRIAKPEH YFSATKLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.870 176.870 0.001 0.000 1.165 1 L CA 0.000 54.845 54.840 0.008 0.000 0.813 1 L CB 0.000 42.068 42.059 0.015 0.000 0.961 4 N N 2.601 121.187 118.700 -0.191 0.000 2.407 4 N HA 0.512 5.252 4.740 -0.000 0.000 0.277 4 N C -0.578 174.567 175.510 -0.609 0.000 0.995 4 N CA -0.477 52.345 53.050 -0.380 0.000 0.903 4 N CB 1.670 39.969 38.487 -0.313 0.000 1.218 4 N HN 0.434 nan 8.380 nan 0.000 0.487 5 I N 1.941 122.125 120.570 -0.644 0.000 2.389 5 I HA 0.204 4.374 4.170 -0.000 0.000 0.288 5 I C -0.381 175.384 176.117 -0.586 0.000 0.999 5 I CA -0.959 60.023 61.300 -0.531 0.000 1.129 5 I CB 1.932 39.755 38.000 -0.295 0.000 1.288 5 I HN 0.218 nan 8.210 nan 0.000 0.444 6 L N 7.576 128.512 121.223 -0.479 0.000 2.295 6 L HA 0.602 4.942 4.340 -0.000 0.000 0.288 6 L C 0.077 176.922 176.870 -0.042 0.000 1.079 6 L CA 0.059 54.802 54.840 -0.161 0.000 0.830 6 L CB 0.428 42.475 42.059 -0.020 0.000 1.200 6 L HN 0.668 nan 8.230 nan 0.000 0.438 7 A N 7.241 130.065 122.820 0.007 0.000 2.256 7 A HA 0.645 4.965 4.320 -0.000 0.000 0.317 7 A C -0.386 177.237 177.584 0.066 0.000 1.318 7 A CA -0.470 51.580 52.037 0.022 0.000 0.894 7 A CB -0.075 18.920 19.000 -0.008 0.000 1.165 7 A HN 0.706 nan 8.150 nan 0.000 0.525 8 I N 3.528 124.150 120.570 0.087 0.000 2.307 8 I HA 0.382 4.552 4.170 -0.000 0.000 0.287 8 I C 0.172 176.357 176.117 0.115 0.000 1.054 8 I CA -0.121 61.236 61.300 0.095 0.000 1.218 8 I CB 0.250 38.306 38.000 0.093 0.000 1.398 8 I HN 0.904 nan 8.210 nan 0.000 0.475 9 Q N 3.500 123.363 119.800 0.105 0.000 2.782 9 Q HA 0.422 4.762 4.340 -0.000 0.000 0.308 9 Q C -0.848 175.211 176.000 0.098 0.000 0.883 9 Q CA -1.122 54.760 55.803 0.131 0.000 0.755 9 Q CB 1.096 29.916 28.738 0.136 0.000 1.454 9 Q HN 0.480 nan 8.270 nan 0.000 0.452 10 S N -0.234 115.516 115.700 0.082 0.000 2.580 10 S HA 0.263 4.733 4.470 -0.000 0.000 0.266 10 S C -0.520 174.074 174.600 -0.010 0.000 1.354 10 S CA 0.025 58.185 58.200 -0.066 0.000 1.008 10 S CB 0.297 63.294 63.200 -0.338 0.000 0.898 10 S HN 0.719 nan 8.310 nan 0.000 0.555 11 H N -0.265 118.705 119.070 -0.166 0.000 2.782 11 H HA 0.562 5.118 4.556 -0.000 0.000 0.347 11 H C -0.957 174.311 175.328 -0.101 0.000 1.038 11 H CA -0.718 55.272 56.048 -0.097 0.000 1.255 11 H CB 1.356 31.084 29.762 -0.058 0.000 1.623 11 H HN 0.750 nan 8.280 nan 0.000 0.525 12 V N 3.458 123.057 119.914 -0.525 0.000 2.555 12 V HA 0.390 4.510 4.120 -0.000 0.000 0.302 12 V C 0.516 176.269 176.094 -0.568 0.000 1.038 12 V CA -0.704 61.386 62.300 -0.351 0.000 0.887 12 V CB 1.090 32.812 31.823 -0.167 0.000 0.991 12 V HN 0.658 nan 8.190 nan 0.000 0.434 13 V N 2.473 122.220 119.914 -0.277 0.000 2.346 13 V HA -0.053 4.066 4.120 -0.000 0.000 0.244 13 V C 0.874 176.876 176.094 -0.154 0.000 1.037 13 V CA 1.492 63.687 62.300 -0.176 0.000 1.029 13 V CB -0.547 31.278 31.823 0.004 0.000 0.663 13 V HN 0.895 nan 8.190 nan 0.000 0.454 14 Y N 0.569 120.743 120.300 -0.211 0.000 2.310 14 Y HA 0.540 5.090 4.550 -0.000 0.000 0.326 14 Y C 0.655 176.384 175.900 -0.285 0.000 1.151 14 Y CA 0.254 58.217 58.100 -0.228 0.000 1.195 14 Y CB 0.678 39.005 38.460 -0.222 0.000 1.210 14 Y HN 0.418 nan 8.280 nan 0.000 0.483 15 G N 3.826 111.917 108.800 -1.180 0.000 2.741 15 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.222 15 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.222 15 G C -1.516 172.889 174.900 -0.826 0.000 1.364 15 G CA -0.395 44.196 45.100 -0.849 0.000 0.866 15 G HN 0.981 nan 8.290 nan 0.000 0.555 16 H N -0.179 118.870 119.070 -0.036 0.000 2.689 16 H HA 0.742 5.298 4.556 -0.000 0.000 0.346 16 H C 0.305 175.654 175.328 0.034 0.000 1.037 16 H CA 0.257 56.292 56.048 -0.023 0.000 1.234 16 H CB 1.377 31.115 29.762 -0.041 0.000 1.572 16 H HN 1.711 nan 8.280 nan 0.000 0.524 17 A N 1.507 124.379 122.820 0.086 0.000 2.594 17 A HA 0.606 4.926 4.320 -0.000 0.000 0.296 17 A C 0.543 178.120 177.584 -0.012 0.000 1.056 17 A CA 0.049 52.095 52.037 0.014 0.000 0.693 17 A CB 1.132 20.121 19.000 -0.018 0.000 1.278 17 A HN 1.043 nan 8.150 nan 0.000 0.408 18 G N 1.712 110.507 108.800 -0.007 0.000 2.611 18 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.301 18 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.301 18 G C 0.841 175.768 174.900 0.046 0.000 1.233 18 G CA 0.884 45.998 45.100 0.022 0.000 0.993 18 G HN 1.177 nan 8.290 nan 0.000 0.553 19 N N 0.857 119.598 118.700 0.068 0.000 2.289 19 N HA -0.041 4.699 4.740 -0.000 0.000 0.184 19 N C 2.528 178.117 175.510 0.131 0.000 1.016 19 N CA 1.584 54.691 53.050 0.094 0.000 0.872 19 N CB -0.386 38.171 38.487 0.117 0.000 0.973 19 N HN 0.459 nan 8.380 nan 0.000 0.433 20 S N 0.157 115.933 115.700 0.128 0.000 2.447 20 S HA 0.023 4.493 4.470 -0.000 0.000 0.233 20 S C 1.908 176.644 174.600 0.226 0.000 1.006 20 S CA 0.900 59.184 58.200 0.140 0.000 0.957 20 S CB 0.055 63.222 63.200 -0.054 0.000 0.773 20 S HN 0.483 nan 8.310 nan 0.000 0.507 21 A N 1.060 123.965 122.820 0.142 0.000 1.924 21 A HA 0.563 4.883 4.320 -0.000 0.000 0.211 21 A C 2.183 179.791 177.584 0.039 0.000 1.198 21 A CA 0.893 52.989 52.037 0.098 0.000 0.657 21 A CB -0.710 18.323 19.000 0.056 0.000 0.852 21 A HN 0.464 nan 8.150 nan 0.000 0.454 22 A N -0.347 122.494 122.820 0.035 0.000 2.030 22 A HA 0.023 4.343 4.320 -0.000 0.000 0.215 22 A C 1.969 179.559 177.584 0.010 0.000 1.164 22 A CA 1.318 53.355 52.037 0.000 0.000 0.697 22 A CB -0.309 18.673 19.000 -0.029 0.000 0.827 22 A HN 0.507 nan 8.150 nan 0.000 0.457 23 E N -0.085 120.150 120.200 0.058 0.000 2.031 23 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 23 E C 1.802 178.440 176.600 0.064 0.000 0.994 23 E CA 1.615 58.052 56.400 0.062 0.000 0.800 23 E CB -0.508 29.254 29.700 0.104 0.000 0.752 23 E HN 0.496 nan 8.360 nan 0.000 0.447 24 F N 1.751 121.697 119.950 -0.005 0.000 2.095 24 F HA -0.014 4.513 4.527 -0.000 0.000 0.298 24 F C -1.349 174.428 175.800 -0.039 0.000 1.104 24 F CA 0.611 58.601 58.000 -0.017 0.000 1.232 24 F CB -1.146 37.844 39.000 -0.017 0.000 0.987 24 F HN 0.084 nan 8.300 nan 0.000 0.475 28 R N 1.730 121.961 120.500 -0.448 0.000 2.152 28 R HA 0.092 4.432 4.340 -0.000 0.000 0.232 28 R C 1.530 177.710 176.300 -0.201 0.000 1.117 28 R CA 1.339 57.198 56.100 -0.401 0.000 0.981 28 R CB -0.312 29.665 30.300 -0.538 0.000 0.870 28 R HN 0.225 nan 8.270 nan 0.000 0.451 29 L N -1.296 119.823 121.223 -0.174 0.000 2.591 29 L HA 0.224 4.564 4.340 -0.000 0.000 0.228 29 L C 0.925 177.744 176.870 -0.086 0.000 1.133 29 L CA 0.664 55.438 54.840 -0.110 0.000 0.880 29 L CB 0.003 41.976 42.059 -0.144 0.000 1.033 29 L HN 0.574 nan 8.230 nan 0.000 0.450 30 G N 0.069 108.811 108.800 -0.096 0.000 2.144 30 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 30 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 30 G C 0.199 175.062 174.900 -0.062 0.000 0.988 30 G CA 0.016 45.076 45.100 -0.066 0.000 0.659 30 G HN 0.474 nan 8.290 nan 0.000 0.522 31 A N -0.397 122.374 122.820 -0.082 0.000 2.311 31 A HA 0.788 5.108 4.320 -0.000 0.000 0.334 31 A C 0.061 177.607 177.584 -0.064 0.000 1.139 31 A CA -0.637 51.352 52.037 -0.080 0.000 0.830 31 A CB 0.767 19.701 19.000 -0.109 0.000 1.234 31 A HN 0.212 nan 8.150 nan 0.000 0.483 32 N N 0.046 118.717 118.700 -0.049 0.000 2.479 32 N HA 0.459 5.199 4.740 -0.000 0.000 0.285 32 N C -1.149 174.333 175.510 -0.048 0.000 1.075 32 N CA -0.062 52.993 53.050 0.009 0.000 0.967 32 N CB 1.667 40.224 38.487 0.115 0.000 1.137 32 N HN 0.295 nan 8.380 nan 0.000 0.472 33 V N 2.907 122.844 119.914 0.038 0.000 2.409 33 V HA 0.312 4.432 4.120 -0.000 0.000 0.291 33 V C -0.804 175.429 176.094 0.231 0.000 1.020 33 V CA -0.837 61.477 62.300 0.023 0.000 0.848 33 V CB 1.205 33.036 31.823 0.014 0.000 0.990 33 V HN 0.548 nan 8.190 nan 0.000 0.430 34 W N 6.574 127.860 121.300 -0.023 0.000 2.316 34 W HA 0.439 5.099 4.660 -0.000 0.000 0.339 34 W C -2.554 173.955 176.519 -0.017 0.000 1.002 34 W CA -3.632 53.699 57.345 -0.022 0.000 1.465 34 W CB 0.032 29.477 29.460 -0.025 0.000 1.300 34 W HN 0.341 nan 8.180 nan 0.000 0.378 35 P HA 0.065 nan 4.420 nan 0.000 0.280 35 P C -0.325 177.020 177.300 0.075 0.000 1.386 35 P CA -0.333 62.827 63.100 0.100 0.000 0.899 35 P CB 0.859 32.599 31.700 0.067 0.000 1.098 36 L N 4.809 126.082 121.223 0.084 0.000 2.314 36 L HA 0.361 4.700 4.340 -0.000 0.000 0.275 36 L C -0.340 176.565 176.870 0.059 0.000 1.068 36 L CA -0.421 54.456 54.840 0.063 0.000 0.894 36 L CB -0.667 41.430 42.059 0.064 0.000 1.275 36 L HN 0.108 nan 8.230 nan 0.000 0.432 37 N N 2.568 121.296 118.700 0.047 0.000 2.470 37 N HA 0.114 4.854 4.740 -0.000 0.000 0.268 37 N C 1.219 176.760 175.510 0.052 0.000 1.136 37 N CA 0.578 53.653 53.050 0.042 0.000 0.961 37 N CB 1.290 39.777 38.487 -0.000 0.000 1.067 37 N HN 0.678 nan 8.380 nan 0.000 0.468 38 T N -1.886 112.691 114.554 0.039 0.000 3.043 38 T HA 0.097 4.446 4.350 -0.000 0.000 0.263 38 T C 0.938 175.620 174.700 -0.031 0.000 1.094 38 T CA 0.368 62.488 62.100 0.033 0.000 1.127 38 T CB -0.124 68.784 68.868 0.067 0.000 0.905 38 T HN 0.373 nan 8.240 nan 0.000 0.490 39 V N -1.591 118.245 119.914 -0.129 0.000 3.147 39 V HA 0.698 4.818 4.120 -0.000 0.000 0.306 39 V C -1.852 174.092 176.094 -0.249 0.000 1.209 39 V CA -1.354 60.754 62.300 -0.321 0.000 1.023 39 V CB 2.156 33.403 31.823 -0.961 0.000 1.059 39 V HN 0.302 nan 8.190 nan 0.000 0.435 40 Q N 2.090 121.788 119.800 -0.170 0.000 2.397 40 Q HA 0.585 4.925 4.340 -0.000 0.000 0.260 40 Q C -2.193 173.920 176.000 0.189 0.000 1.002 40 Q CA -0.472 55.346 55.803 0.024 0.000 0.716 40 Q CB 1.287 30.098 28.738 0.122 0.000 1.258 40 Q HN 0.718 nan 8.270 nan 0.000 0.477 41 F N 0.600 120.584 119.950 0.057 0.000 2.440 41 F HA 0.313 4.840 4.527 -0.000 0.000 0.328 41 F C 1.716 177.527 175.800 0.019 0.000 1.070 41 F CA -0.897 57.140 58.000 0.063 0.000 1.011 41 F CB 1.705 40.687 39.000 -0.030 0.000 1.226 41 F HN 0.698 nan 8.300 nan 0.000 0.491 42 S N 0.357 116.209 115.700 0.254 0.000 2.402 42 S HA -0.008 4.462 4.470 -0.000 0.000 0.229 42 S C 0.236 174.857 174.600 0.036 0.000 1.021 42 S CA 0.869 59.131 58.200 0.102 0.000 0.974 42 S CB -0.577 62.653 63.200 0.051 0.000 0.800 42 S HN 0.788 nan 8.310 nan 0.000 0.484 43 N N 0.066 118.791 118.700 0.041 0.000 3.116 43 N HA 0.154 4.894 4.740 -0.000 0.000 0.244 43 N C -1.356 174.149 175.510 -0.007 0.000 1.485 43 N CA -0.652 52.362 53.050 -0.059 0.000 0.884 43 N CB 0.558 38.849 38.487 -0.325 0.000 1.415 43 N HN 0.398 nan 8.380 nan 0.000 0.524 44 H N -1.922 117.230 119.070 0.136 0.000 2.597 44 H HA 0.285 4.840 4.556 -0.000 0.000 0.370 44 H C 1.492 176.803 175.328 -0.028 0.000 1.281 44 H CA 0.463 56.508 56.048 -0.005 0.000 1.422 44 H CB -0.001 29.758 29.762 -0.005 0.000 1.524 44 H HN 0.728 nan 8.280 nan 0.000 0.607 45 T N -2.949 111.560 114.554 -0.075 0.000 2.929 45 T HA -0.235 4.115 4.350 -0.000 0.000 0.271 45 T C 1.647 176.474 174.700 0.212 0.000 1.085 45 T CA 1.415 63.390 62.100 -0.209 0.000 1.125 45 T CB -0.385 68.254 68.868 -0.382 0.000 0.874 45 T HN 0.721 nan 8.240 nan 0.000 0.494 46 Q N -0.362 119.627 119.800 0.316 0.000 2.291 46 Q HA -0.097 4.243 4.340 -0.000 0.000 0.206 46 Q C 1.343 177.420 176.000 0.129 0.000 0.976 46 Q CA 1.123 57.026 55.803 0.167 0.000 0.875 46 Q CB -0.313 28.438 28.738 0.022 0.000 0.927 46 Q HN 0.803 nan 8.270 nan 0.000 0.450 47 Y N -1.312 119.105 120.300 0.196 0.000 2.571 47 Y HA 0.050 4.600 4.550 -0.000 0.000 0.294 47 Y C 1.808 177.782 175.900 0.123 0.000 1.141 47 Y CA 0.765 58.927 58.100 0.104 0.000 1.308 47 Y CB 0.243 38.720 38.460 0.028 0.000 1.002 47 Y HN 0.327 nan 8.280 nan 0.000 0.551 48 G N 0.041 109.049 108.800 0.347 0.000 2.225 48 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.254 48 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.254 48 G C 0.078 175.088 174.900 0.183 0.000 0.988 48 G CA 0.283 45.539 45.100 0.261 0.000 0.625 48 G HN 0.396 nan 8.290 nan 0.000 0.527 49 K N -1.219 119.317 120.400 0.227 0.000 2.502 49 K HA 0.708 5.028 4.320 -0.000 0.000 0.257 49 K C -0.817 175.890 176.600 0.178 0.000 0.938 49 K CA -0.599 55.683 56.287 -0.009 0.000 0.819 49 K CB 1.978 34.444 32.500 -0.056 0.000 1.333 49 K HN 0.752 nan 8.250 nan 0.000 0.434 50 W N -0.651 120.559 121.300 -0.151 0.000 3.464 50 W HA 0.468 5.128 4.660 -0.000 0.000 0.292 50 W C -1.175 175.207 176.519 -0.229 0.000 1.262 50 W CA -0.783 56.438 57.345 -0.207 0.000 1.202 50 W CB 0.141 29.437 29.460 -0.273 0.000 1.334 50 W HN 0.687 nan 8.180 nan 0.000 0.561 51 T N 0.344 114.903 114.554 0.009 0.000 2.919 51 T HA 0.940 5.290 4.350 -0.000 0.000 0.282 51 T C 0.463 175.258 174.700 0.158 0.000 1.020 51 T CA -0.199 61.887 62.100 -0.024 0.000 0.994 51 T CB 1.100 69.957 68.868 -0.018 0.000 1.180 51 T HN 2.473 nan 8.240 nan 0.000 0.566 57 P HA -0.225 nan 4.420 nan 0.000 0.216 57 P C 1.314 178.227 177.300 -0.646 0.000 1.153 57 P CA 1.780 64.585 63.100 -0.490 0.000 0.858 57 P CB 0.113 31.412 31.700 -0.669 0.000 0.789 58 S N -1.664 113.773 115.700 -0.439 0.000 2.419 58 S HA -0.239 4.231 4.470 -0.000 0.000 0.233 58 S C 1.978 176.586 174.600 0.015 0.000 1.016 58 S CA 1.370 59.509 58.200 -0.101 0.000 0.974 58 S CB -1.545 61.677 63.200 0.037 0.000 0.786 58 S HN 0.273 nan 8.310 nan 0.000 0.492 59 H N 2.321 121.344 119.070 -0.077 0.000 2.353 59 H HA 0.048 4.604 4.556 -0.000 0.000 0.300 59 H C 1.770 177.086 175.328 -0.020 0.000 1.090 59 H CA 1.834 57.860 56.048 -0.037 0.000 1.327 59 H CB -0.563 29.175 29.762 -0.040 0.000 1.383 59 H HN 0.352 nan 8.280 nan 0.000 0.508 60 L N -0.452 120.705 121.223 -0.111 0.000 1.990 60 L HA -0.234 4.106 4.340 -0.000 0.000 0.213 60 L C 2.566 179.383 176.870 -0.088 0.000 1.072 60 L CA 1.983 56.747 54.840 -0.127 0.000 0.755 60 L CB -1.054 40.986 42.059 -0.033 0.000 0.889 60 L HN 0.366 nan 8.230 nan 0.000 0.432 61 T N -0.907 113.657 114.554 0.017 0.000 2.665 61 T HA -0.278 4.072 4.350 -0.000 0.000 0.268 61 T C 1.800 176.492 174.700 -0.012 0.000 1.035 61 T CA 1.830 63.960 62.100 0.051 0.000 1.151 61 T CB -0.240 68.729 68.868 0.168 0.000 0.862 61 T HN 0.397 nan 8.240 nan 0.000 0.438 62 E N 0.259 120.437 120.200 -0.037 0.000 2.058 62 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 62 E C 2.155 178.697 176.600 -0.097 0.000 0.997 62 E CA 1.012 57.381 56.400 -0.051 0.000 0.801 62 E CB -0.092 29.589 29.700 -0.032 0.000 0.746 62 E HN 0.256 nan 8.360 nan 0.000 0.450 63 I N 0.978 121.428 120.570 -0.201 0.000 2.151 63 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 63 I C 2.527 178.589 176.117 -0.092 0.000 1.080 63 I CA 0.954 62.142 61.300 -0.185 0.000 1.339 63 I CB -1.138 36.696 38.000 -0.276 0.000 1.039 63 I HN 0.124 nan 8.210 nan 0.000 0.409 64 V N 0.542 120.421 119.914 -0.060 0.000 2.407 64 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 64 V C 2.493 178.583 176.094 -0.008 0.000 1.055 64 V CA 1.552 63.848 62.300 -0.006 0.000 1.049 64 V CB -0.814 31.020 31.823 0.017 0.000 0.662 64 V HN 0.487 nan 8.190 nan 0.000 0.455 65 Q N 0.128 119.918 119.800 -0.017 0.000 2.170 65 Q HA -0.112 4.228 4.340 -0.000 0.000 0.203 65 Q C 2.396 178.384 176.000 -0.020 0.000 0.976 65 Q CA 1.553 57.350 55.803 -0.011 0.000 0.858 65 Q CB -0.487 28.245 28.738 -0.009 0.000 0.907 65 Q HN 0.721 nan 8.270 nan 0.000 0.433 66 G N 0.951 109.729 108.800 -0.036 0.000 2.408 66 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 66 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 66 G C 1.400 176.264 174.900 -0.059 0.000 1.150 66 G CA 0.446 45.520 45.100 -0.044 0.000 0.776 66 G HN 0.220 nan 8.290 nan 0.000 0.542 67 I N 1.451 121.978 120.570 -0.072 0.000 2.286 67 I HA -0.132 4.038 4.170 -0.000 0.000 0.248 67 I C 3.242 179.328 176.117 -0.052 0.000 1.115 67 I CA 0.931 62.166 61.300 -0.108 0.000 1.392 67 I CB -0.185 37.725 38.000 -0.150 0.000 1.065 67 I HN 0.214 nan 8.210 nan 0.000 0.418 68 A N 0.897 123.713 122.820 -0.006 0.000 1.902 68 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 68 A C 2.548 180.140 177.584 0.013 0.000 1.181 68 A CA 1.785 53.836 52.037 0.024 0.000 0.623 68 A CB -0.878 18.140 19.000 0.029 0.000 0.818 68 A HN 0.420 nan 8.150 nan 0.000 0.443 69 A N 0.323 123.140 122.820 -0.005 0.000 2.070 69 A HA -0.033 4.287 4.320 -0.000 0.000 0.220 69 A C 1.776 179.354 177.584 -0.010 0.000 1.159 69 A CA 1.393 53.426 52.037 -0.007 0.000 0.656 69 A CB -0.824 18.168 19.000 -0.013 0.000 0.800 69 A HN 0.962 nan 8.150 nan 0.000 0.453 70 I N -4.420 116.136 120.570 -0.023 0.000 3.855 70 I HA 0.176 4.346 4.170 -0.000 0.000 0.327 70 I C -0.754 175.360 176.117 -0.004 0.000 1.359 70 I CA -0.105 61.178 61.300 -0.027 0.000 1.142 70 I CB -0.242 37.723 38.000 -0.058 0.000 1.041 70 I HN 0.019 nan 8.210 nan 0.000 0.403 71 D N 2.123 122.539 120.400 0.026 0.000 2.689 71 D HA -0.152 4.488 4.640 -0.000 0.000 0.237 71 D C 0.563 176.955 176.300 0.154 0.000 1.148 71 D CA 0.544 54.599 54.000 0.090 0.000 0.656 71 D CB -0.599 40.245 40.800 0.074 0.000 1.050 71 D HN 0.524 nan 8.370 nan 0.000 0.426 72 K N -0.388 120.049 120.400 0.062 0.000 2.438 72 K HA 0.141 4.461 4.320 -0.000 0.000 0.206 72 K C 1.708 178.310 176.600 0.003 0.000 1.081 72 K CA -0.431 55.835 56.287 -0.035 0.000 1.053 72 K CB 0.415 32.816 32.500 -0.164 0.000 0.908 72 K HN 0.124 nan 8.250 nan 0.000 0.556 73 L N 1.649 122.936 121.223 0.107 0.000 2.201 73 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 73 L C 2.047 179.026 176.870 0.182 0.000 1.105 73 L CA 1.936 56.886 54.840 0.185 0.000 0.775 73 L CB -0.484 41.663 42.059 0.146 0.000 0.913 73 L HN 0.365 nan 8.230 nan 0.000 0.440 74 H N -3.411 115.732 119.070 0.122 0.000 2.524 74 H HA -0.014 4.542 4.556 -0.000 0.000 0.282 74 H C 1.820 177.212 175.328 0.107 0.000 1.016 74 H CA 1.154 57.257 56.048 0.092 0.000 1.270 74 H CB -0.820 28.979 29.762 0.061 0.000 1.394 74 H HN 0.355 nan 8.280 nan 0.000 0.568 75 T N -2.532 111.798 114.554 -0.372 0.000 3.113 75 T HA -0.027 4.323 4.350 -0.000 0.000 0.256 75 T C 0.874 175.571 174.700 -0.007 0.000 1.131 75 T CA 0.046 62.046 62.100 -0.167 0.000 1.074 75 T CB -1.099 67.699 68.868 -0.116 0.000 0.944 75 T HN 0.439 nan 8.240 nan 0.000 0.516 76 C N 2.748 122.055 119.300 0.012 0.000 2.627 76 C HA 0.243 4.703 4.460 -0.000 0.000 0.404 76 C C 1.287 176.177 174.990 -0.166 0.000 1.340 76 C CA -0.512 58.355 59.018 -0.252 0.000 1.758 76 C CB -0.878 26.755 27.740 -0.179 0.000 2.501 76 C HN 0.464 nan 8.230 nan 0.000 0.588 77 D N 2.960 123.226 120.400 -0.223 0.000 2.346 77 D HA 0.247 4.887 4.640 -0.000 0.000 0.206 77 D C 0.503 176.746 176.300 -0.096 0.000 1.001 77 D CA 0.993 54.919 54.000 -0.122 0.000 0.871 77 D CB 0.536 41.263 40.800 -0.123 0.000 0.943 77 D HN 0.802 nan 8.370 nan 0.000 0.518 78 A N -0.108 122.624 122.820 -0.145 0.000 2.590 78 A HA 0.447 4.767 4.320 -0.000 0.000 0.296 78 A C -1.473 176.066 177.584 -0.075 0.000 1.050 78 A CA -0.616 51.385 52.037 -0.059 0.000 0.697 78 A CB 1.110 20.091 19.000 -0.031 0.000 1.277 78 A HN -0.126 nan 8.150 nan 0.000 0.411 79 V N 1.884 121.827 119.914 0.049 0.000 2.398 79 V HA 0.644 4.764 4.120 -0.000 0.000 0.286 79 V C -0.225 176.016 176.094 0.244 0.000 1.026 79 V CA -0.372 61.986 62.300 0.095 0.000 0.868 79 V CB 1.256 33.135 31.823 0.093 0.000 0.982 79 V HN 0.858 nan 8.190 nan 0.000 0.443 80 L N 5.348 126.664 121.223 0.156 0.000 2.341 80 L HA 0.837 5.177 4.340 -0.000 0.000 0.278 80 L C 0.059 177.069 176.870 0.234 0.000 1.005 80 L CA 0.066 55.015 54.840 0.183 0.000 0.818 80 L CB 2.068 44.094 42.059 -0.054 0.000 1.259 80 L HN 0.791 nan 8.230 nan 0.000 0.418 81 S N 2.730 118.641 115.700 0.353 0.000 2.536 81 S HA 0.953 5.423 4.470 -0.000 0.000 0.298 81 S C -0.244 174.512 174.600 0.260 0.000 1.083 81 S CA -0.019 58.371 58.200 0.317 0.000 0.995 81 S CB 1.935 65.390 63.200 0.424 0.000 1.058 81 S HN 0.894 nan 8.310 nan 0.000 0.488 82 G N 0.597 109.530 108.800 0.222 0.000 3.382 82 G HA2 0.347 4.307 3.960 -0.000 0.000 0.183 82 G HA3 0.347 4.307 3.960 -0.000 0.000 0.183 82 G C -1.103 173.942 174.900 0.242 0.000 1.246 82 G CA -0.807 44.416 45.100 0.205 0.000 0.828 82 G HN 0.769 nan 8.290 nan 0.000 0.728 83 Y N 1.798 122.165 120.300 0.111 0.000 2.729 83 Y HA 0.405 4.955 4.550 -0.000 0.000 0.331 83 Y C 0.067 176.018 175.900 0.085 0.000 1.208 83 Y CA 0.221 58.381 58.100 0.100 0.000 1.521 83 Y CB 0.010 38.500 38.460 0.050 0.000 1.233 83 Y HN 0.102 nan 8.280 nan 0.000 0.539 84 L N 5.833 126.951 121.223 -0.175 0.000 2.334 84 L HA 0.400 4.740 4.340 -0.000 0.000 0.276 84 L C 1.208 177.936 176.870 -0.236 0.000 1.014 84 L CA -0.395 54.381 54.840 -0.107 0.000 0.815 84 L CB 1.835 43.831 42.059 -0.106 0.000 1.268 84 L HN 0.843 nan 8.230 nan 0.000 0.428 85 G N 0.650 109.426 108.800 -0.040 0.000 2.712 85 G HA2 0.091 4.051 3.960 -0.000 0.000 0.212 85 G HA3 0.091 4.051 3.960 -0.000 0.000 0.212 85 G C 0.382 175.283 174.900 0.001 0.000 1.142 85 G CA 0.714 45.844 45.100 0.050 0.000 0.789 85 G HN 0.630 nan 8.290 nan 0.000 0.535 86 S N -2.950 112.710 115.700 -0.067 0.000 2.595 86 S HA 0.588 5.058 4.470 -0.000 0.000 0.270 86 S C 0.741 175.256 174.600 -0.140 0.000 1.145 86 S CA 0.285 58.444 58.200 -0.069 0.000 0.825 86 S CB 1.062 64.241 63.200 -0.034 0.000 1.107 86 S HN 0.617 nan 8.310 nan 0.000 0.461 87 A N 0.871 123.624 122.820 -0.111 0.000 1.933 87 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 87 A C 1.741 179.199 177.584 -0.210 0.000 1.175 87 A CA 2.044 53.992 52.037 -0.150 0.000 0.628 87 A CB -1.176 17.823 19.000 -0.002 0.000 0.814 87 A HN 0.876 nan 8.150 nan 0.000 0.444 88 E N 0.090 120.226 120.200 -0.107 0.000 2.110 88 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 88 E C 2.164 178.707 176.600 -0.094 0.000 0.988 88 E CA 1.484 57.849 56.400 -0.058 0.000 0.804 88 E CB -0.316 29.370 29.700 -0.023 0.000 0.745 88 E HN 0.740 nan 8.360 nan 0.000 0.458 89 Q N -0.389 119.310 119.800 -0.168 0.000 2.124 89 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 89 Q C 2.296 178.144 176.000 -0.255 0.000 0.977 89 Q CA 1.275 56.972 55.803 -0.176 0.000 0.850 89 Q CB -0.359 28.295 28.738 -0.139 0.000 0.901 89 Q HN 0.434 nan 8.270 nan 0.000 0.429 90 G N 2.039 110.491 108.800 -0.580 0.000 2.459 90 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 90 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 90 G C 1.261 175.735 174.900 -0.711 0.000 1.183 90 G CA 1.167 45.517 45.100 -1.250 0.000 0.776 90 G HN 0.463 nan 8.290 nan 0.000 0.552 91 E N 0.577 120.552 120.200 -0.375 0.000 2.118 91 E HA -0.216 4.133 4.350 -0.000 0.000 0.195 91 E C 2.065 178.627 176.600 -0.064 0.000 0.992 91 E CA 1.441 57.796 56.400 -0.075 0.000 0.804 91 E CB -0.615 29.056 29.700 -0.050 0.000 0.741 91 E HN 0.569 nan 8.360 nan 0.000 0.458 92 H N 0.794 119.784 119.070 -0.132 0.000 2.423 92 H HA 0.087 4.643 4.556 -0.000 0.000 0.297 92 H C 2.110 177.385 175.328 -0.087 0.000 1.075 92 H CA 1.207 57.202 56.048 -0.089 0.000 1.342 92 H CB -0.161 29.556 29.762 -0.075 0.000 1.395 92 H HN 0.115 nan 8.280 nan 0.000 0.530 93 I N -0.024 120.547 120.570 0.003 0.000 2.361 93 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 93 I C 1.823 177.888 176.117 -0.087 0.000 1.133 93 I CA 0.839 62.118 61.300 -0.036 0.000 1.413 93 I CB -0.108 37.883 38.000 -0.015 0.000 1.073 93 I HN 0.243 nan 8.210 nan 0.000 0.424 94 L N 0.019 121.225 121.223 -0.029 0.000 2.083 94 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 94 L C 2.631 179.454 176.870 -0.079 0.000 1.083 94 L CA 1.625 56.437 54.840 -0.045 0.000 0.752 94 L CB -1.238 40.854 42.059 0.056 0.000 0.899 94 L HN 0.343 nan 8.230 nan 0.000 0.433 95 G N 0.279 109.031 108.800 -0.079 0.000 2.402 95 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 95 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 95 G C 1.599 176.464 174.900 -0.059 0.000 1.162 95 G CA 0.443 45.495 45.100 -0.080 0.000 0.777 95 G HN 0.257 nan 8.290 nan 0.000 0.539 96 I N 0.424 120.962 120.570 -0.052 0.000 2.208 96 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 96 I C 2.753 178.836 176.117 -0.056 0.000 1.097 96 I CA 0.503 61.781 61.300 -0.036 0.000 1.363 96 I CB -0.179 37.808 38.000 -0.022 0.000 1.051 96 I HN 0.027 nan 8.210 nan 0.000 0.413 97 V N 0.790 120.630 119.914 -0.123 0.000 2.343 97 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 97 V C 2.643 178.703 176.094 -0.057 0.000 1.051 97 V CA 1.991 64.206 62.300 -0.141 0.000 1.036 97 V CB -0.765 30.861 31.823 -0.327 0.000 0.654 97 V HN 0.437 nan 8.190 nan 0.000 0.451 98 R N -0.367 120.103 120.500 -0.049 0.000 2.073 98 R HA -0.205 4.135 4.340 -0.000 0.000 0.234 98 R C 2.390 178.688 176.300 -0.004 0.000 1.134 98 R CA 1.935 58.024 56.100 -0.018 0.000 0.952 98 R CB -0.292 29.995 30.300 -0.022 0.000 0.850 98 R HN 0.573 nan 8.270 nan 0.000 0.433 99 Q N -0.111 119.686 119.800 -0.006 0.000 2.029 99 Q HA -0.204 4.136 4.340 -0.000 0.000 0.209 99 Q C 2.192 178.210 176.000 0.031 0.000 0.999 99 Q CA 2.456 58.266 55.803 0.012 0.000 0.857 99 Q CB -0.190 28.556 28.738 0.013 0.000 0.926 99 Q HN 0.240 nan 8.270 nan 0.000 0.415 100 V N 1.104 121.037 119.914 0.032 0.000 2.287 100 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 100 V C 2.102 178.224 176.094 0.045 0.000 1.053 100 V CA 2.019 64.348 62.300 0.048 0.000 1.027 100 V CB -0.456 31.388 31.823 0.035 0.000 0.646 100 V HN 0.343 nan 8.190 nan 0.000 0.447 101 K N -0.141 120.278 120.400 0.032 0.000 2.211 101 K HA -0.072 4.248 4.320 -0.000 0.000 0.203 101 K C 2.227 178.849 176.600 0.037 0.000 1.050 101 K CA 1.257 57.566 56.287 0.036 0.000 0.945 101 K CB -0.318 32.202 32.500 0.033 0.000 0.732 101 K HN 0.501 nan 8.250 nan 0.000 0.451 102 A N 1.345 124.185 122.820 0.033 0.000 1.930 102 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 102 A C 2.303 179.913 177.584 0.043 0.000 1.175 102 A CA 1.644 53.700 52.037 0.031 0.000 0.627 102 A CB -0.415 18.599 19.000 0.023 0.000 0.815 102 A HN 0.307 nan 8.150 nan 0.000 0.443 103 A N -0.827 122.030 122.820 0.062 0.000 1.930 103 A HA 0.048 4.367 4.320 -0.000 0.000 0.215 103 A C 1.023 178.674 177.584 0.111 0.000 1.176 103 A CA 1.371 53.465 52.037 0.094 0.000 0.632 103 A CB -0.163 18.914 19.000 0.128 0.000 0.819 103 A HN 0.488 nan 8.150 nan 0.000 0.445 104 N N -1.296 117.458 118.700 0.090 0.000 2.607 104 N HA 0.336 5.076 4.740 -0.000 0.000 0.271 104 N C -2.772 172.771 175.510 0.055 0.000 1.142 104 N CA -1.953 51.146 53.050 0.082 0.000 0.810 104 N CB 1.515 40.051 38.487 0.082 0.000 1.306 104 N HN -0.199 nan 8.380 nan 0.000 0.536 105 P HA -0.091 nan 4.420 nan 0.000 0.221 105 P C 0.776 178.098 177.300 0.037 0.000 1.145 105 P CA 1.080 64.203 63.100 0.038 0.000 0.795 105 P CB 0.427 32.146 31.700 0.032 0.000 0.775 106 Q N -0.944 118.878 119.800 0.036 0.000 2.432 106 Q HA 0.157 4.497 4.340 -0.000 0.000 0.205 106 Q C 0.968 176.987 176.000 0.031 0.000 0.945 106 Q CA 0.129 55.950 55.803 0.032 0.000 0.924 106 Q CB -0.483 28.272 28.738 0.028 0.000 1.016 106 Q HN 0.161 nan 8.270 nan 0.000 0.503 107 A N 2.071 124.911 122.820 0.032 0.000 2.520 107 A HA 0.169 4.489 4.320 -0.000 0.000 0.235 107 A C 0.268 177.882 177.584 0.051 0.000 1.065 107 A CA 0.208 52.261 52.037 0.028 0.000 0.764 107 A CB 0.356 19.371 19.000 0.025 0.000 1.002 107 A HN -0.113 nan 8.150 nan 0.000 0.502 108 K N 0.322 120.760 120.400 0.062 0.000 2.221 108 K HA 0.383 4.703 4.320 -0.000 0.000 0.243 108 K C -1.399 175.313 176.600 0.188 0.000 0.968 108 K CA -0.501 55.848 56.287 0.103 0.000 0.846 108 K CB 1.597 34.148 32.500 0.086 0.000 1.141 108 K HN 0.636 nan 8.250 nan 0.000 0.434 109 Y N 2.062 122.398 120.300 0.060 0.000 2.356 109 Y HA 0.347 4.897 4.550 -0.000 0.000 0.334 109 Y C -1.440 174.535 175.900 0.124 0.000 0.958 109 Y CA -1.996 56.157 58.100 0.088 0.000 1.196 109 Y CB 0.288 38.793 38.460 0.076 0.000 1.137 109 Y HN 0.454 nan 8.280 nan 0.000 0.485 110 F N 7.425 127.325 119.950 -0.083 0.000 2.350 110 F HA 0.403 4.930 4.527 -0.000 0.000 0.365 110 F C -0.645 174.910 175.800 -0.408 0.000 1.122 110 F CA -1.157 56.700 58.000 -0.238 0.000 1.139 110 F CB 0.145 39.090 39.000 -0.090 0.000 1.220 110 F HN 0.636 nan 8.300 nan 0.000 0.499 111 C N 7.242 126.198 119.300 -0.573 0.000 2.246 111 C HA 0.351 4.811 4.460 -0.000 0.000 0.329 111 C C -0.309 174.589 174.990 -0.153 0.000 1.221 111 C CA -0.667 58.126 59.018 -0.374 0.000 1.697 111 C CB -0.855 26.576 27.740 -0.515 0.000 2.312 111 C HN 0.779 nan 8.230 nan 0.000 0.509 112 D N 7.849 128.316 120.400 0.111 0.000 2.428 112 D HA 0.278 4.918 4.640 -0.000 0.000 0.221 112 D C -2.002 174.246 176.300 -0.087 0.000 1.123 112 D CA -2.025 52.033 54.000 0.097 0.000 0.869 112 D CB 1.319 42.256 40.800 0.228 0.000 1.032 112 D HN 0.466 nan 8.370 nan 0.000 0.506 113 P HA 0.028 nan 4.420 nan 0.000 0.230 113 P C 0.296 177.421 177.300 -0.292 0.000 1.791 113 P CA -0.276 62.401 63.100 -0.706 0.000 1.020 113 P CB 0.152 31.534 31.700 -0.531 0.000 1.977 117 H N 3.111 122.223 119.070 0.069 0.000 2.379 117 H HA 0.303 4.859 4.556 -0.000 0.000 0.229 117 H C -1.617 173.744 175.328 0.055 0.000 1.423 117 H CA -1.530 54.550 56.048 0.055 0.000 1.375 117 H CB 1.788 31.580 29.762 0.051 0.000 1.592 117 H HN 0.348 nan 8.280 nan 0.000 0.507 118 P HA -0.296 nan 4.420 nan 0.000 0.216 118 P C 1.359 178.710 177.300 0.086 0.000 1.154 118 P CA 1.563 64.714 63.100 0.084 0.000 0.865 118 P CB 0.544 32.283 31.700 0.065 0.000 0.789 119 E N 0.674 120.925 120.200 0.084 0.000 2.130 119 E HA -0.193 4.156 4.350 -0.000 0.000 0.196 119 E C 1.250 177.891 176.600 0.068 0.000 0.998 119 E CA 1.236 57.679 56.400 0.072 0.000 0.806 119 E CB -0.841 28.903 29.700 0.074 0.000 0.738 119 E HN 0.286 nan 8.360 nan 0.000 0.459 120 K N -0.109 120.343 120.400 0.087 0.000 2.410 120 K HA 0.180 4.500 4.320 -0.000 0.000 0.200 120 K C 1.035 177.658 176.600 0.040 0.000 1.023 120 K CA 0.492 56.816 56.287 0.061 0.000 1.149 120 K CB 0.754 33.297 32.500 0.070 0.000 0.859 120 K HN 0.368 nan 8.250 nan 0.000 0.514 121 G N 1.409 110.243 108.800 0.057 0.000 2.159 121 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.256 121 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.256 121 G C 0.194 175.129 174.900 0.059 0.000 0.977 121 G CA 0.242 45.373 45.100 0.052 0.000 0.652 121 G HN 0.404 nan 8.290 nan 0.000 0.531 122 C N 1.834 121.187 119.300 0.087 0.000 2.246 122 C HA 0.756 5.216 4.460 -0.000 0.000 0.329 122 C C 0.657 175.727 174.990 0.133 0.000 1.221 122 C CA -1.174 57.911 59.018 0.112 0.000 1.697 122 C CB -1.088 26.755 27.740 0.172 0.000 2.312 122 C HN 0.329 nan 8.230 nan 0.000 0.509 123 I N 6.849 127.505 120.570 0.143 0.000 2.321 123 I HA 0.452 4.622 4.170 -0.000 0.000 0.291 123 I C -0.317 175.937 176.117 0.228 0.000 0.998 123 I CA -0.240 61.163 61.300 0.172 0.000 1.227 123 I CB 1.494 39.630 38.000 0.227 0.000 1.368 123 I HN 0.341 nan 8.210 nan 0.000 0.466 124 V N 5.493 125.482 119.914 0.126 0.000 2.680 124 V HA 0.530 4.650 4.120 -0.000 0.000 0.309 124 V C 0.410 176.521 176.094 0.028 0.000 1.052 124 V CA -0.827 61.483 62.300 0.017 0.000 0.908 124 V CB 1.928 33.694 31.823 -0.095 0.000 1.001 124 V HN 0.843 nan 8.190 nan 0.000 0.431 125 A N 6.269 129.098 122.820 0.015 0.000 2.531 125 A HA 0.498 4.818 4.320 -0.000 0.000 0.236 125 A C -2.283 175.310 177.584 0.015 0.000 1.062 125 A CA -0.655 51.408 52.037 0.043 0.000 0.760 125 A CB -0.485 18.541 19.000 0.044 0.000 0.995 125 A HN 0.660 nan 8.150 nan 0.000 0.501 126 P HA 0.304 nan 4.420 nan 0.000 0.265 126 P C 1.065 178.375 177.300 0.017 0.000 1.193 126 P CA 1.481 64.594 63.100 0.022 0.000 0.765 126 P CB 0.733 32.450 31.700 0.028 0.000 0.823 127 G N 0.979 109.790 108.800 0.018 0.000 2.284 127 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.230 127 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.230 127 G C 1.013 175.930 174.900 0.030 0.000 1.021 127 G CA 0.183 45.299 45.100 0.028 0.000 0.619 127 G HN 0.393 nan 8.290 nan 0.000 0.510 128 V N 1.603 121.516 119.914 -0.002 0.000 2.343 128 V HA 0.037 4.157 4.120 -0.000 0.000 0.247 128 V C 3.277 179.376 176.094 0.008 0.000 1.051 128 V CA 3.007 65.288 62.300 -0.033 0.000 1.036 128 V CB -1.016 30.764 31.823 -0.071 0.000 0.654 128 V HN 0.987 nan 8.190 nan 0.000 0.451 129 A N 0.101 122.953 122.820 0.052 0.000 1.883 129 A HA -0.265 4.054 4.320 -0.000 0.000 0.217 129 A C 2.109 179.731 177.584 0.064 0.000 1.186 129 A CA 2.139 54.230 52.037 0.091 0.000 0.624 129 A CB -0.523 18.503 19.000 0.044 0.000 0.822 129 A HN 0.564 nan 8.150 nan 0.000 0.444 130 E N -0.867 119.357 120.200 0.039 0.000 2.077 130 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 130 E C 1.627 178.229 176.600 0.003 0.000 0.989 130 E CA 1.371 57.781 56.400 0.016 0.000 0.800 130 E CB -0.505 29.212 29.700 0.028 0.000 0.746 130 E HN 0.724 nan 8.360 nan 0.000 0.452 131 F N 1.031 120.937 119.950 -0.073 0.000 2.126 131 F HA -0.257 4.270 4.527 -0.000 0.000 0.299 131 F C 2.106 177.881 175.800 -0.042 0.000 1.096 131 F CA 1.695 59.665 58.000 -0.050 0.000 1.255 131 F CB -0.162 38.769 39.000 -0.115 0.000 0.997 131 F HN 0.093 nan 8.300 nan 0.000 0.479 132 H N -0.157 118.780 119.070 -0.221 0.000 2.321 132 H HA -0.101 4.455 4.556 -0.000 0.000 0.300 132 H C 2.666 177.828 175.328 -0.277 0.000 1.087 132 H CA 1.874 57.745 56.048 -0.295 0.000 1.319 132 H CB -0.887 28.860 29.762 -0.025 0.000 1.379 132 H HN 0.268 nan 8.280 nan 0.000 0.501 133 V N 1.098 120.974 119.914 -0.063 0.000 2.255 133 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 133 V C 2.492 178.479 176.094 -0.178 0.000 1.051 133 V CA 2.088 64.331 62.300 -0.096 0.000 1.018 133 V CB -0.279 31.502 31.823 -0.070 0.000 0.641 133 V HN 0.346 nan 8.190 nan 0.000 0.445 134 R N -1.678 118.654 120.500 -0.280 0.000 2.112 134 R HA 0.071 4.411 4.340 -0.000 0.000 0.216 134 R C 2.013 177.992 176.300 -0.534 0.000 1.080 134 R CA 1.197 57.042 56.100 -0.426 0.000 0.996 134 R CB -0.081 29.889 30.300 -0.550 0.000 0.902 134 R HN 0.662 nan 8.270 nan 0.000 0.449 135 H N -2.118 116.768 119.070 -0.307 0.000 2.735 135 H HA 0.214 4.770 4.556 -0.000 0.000 0.250 135 H C 1.954 177.064 175.328 -0.363 0.000 0.948 135 H CA 0.177 56.045 56.048 -0.299 0.000 1.137 135 H CB 0.258 29.883 29.762 -0.230 0.000 1.440 135 H HN 0.210 nan 8.280 nan 0.000 0.444 136 G N 1.679 110.117 108.800 -0.604 0.000 2.459 136 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 136 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 136 G C 1.643 176.543 174.900 -0.001 0.000 1.183 136 G CA 1.191 46.166 45.100 -0.208 0.000 0.776 136 G HN 0.216 nan 8.290 nan 0.000 0.552 137 L N 2.339 123.514 121.223 -0.081 0.000 1.956 137 L HA -0.048 4.292 4.340 -0.000 0.000 0.216 137 L C 0.107 176.953 176.870 -0.040 0.000 1.073 137 L CA 2.608 57.403 54.840 -0.075 0.000 0.762 137 L CB -1.316 40.690 42.059 -0.088 0.000 0.889 137 L HN 0.165 nan 8.230 nan 0.000 0.433 138 P HA -0.119 nan 4.420 nan 0.000 0.220 138 P C 1.214 178.547 177.300 0.054 0.000 1.148 138 P CA 2.028 65.133 63.100 0.008 0.000 0.803 138 P CB -0.292 31.414 31.700 0.009 0.000 0.782 139 A N -0.138 122.751 122.820 0.114 0.000 2.123 139 A HA 0.084 4.404 4.320 -0.000 0.000 0.214 139 A C 1.306 179.064 177.584 0.291 0.000 1.152 139 A CA 0.358 52.518 52.037 0.205 0.000 0.728 139 A CB -0.962 18.200 19.000 0.269 0.000 0.814 139 A HN 0.351 nan 8.150 nan 0.000 0.464 140 S N -0.166 115.609 115.700 0.125 0.000 2.585 140 S HA 0.231 4.701 4.470 -0.000 0.000 0.273 140 S C 0.024 174.585 174.600 -0.065 0.000 1.339 140 S CA -0.093 58.047 58.200 -0.101 0.000 1.028 140 S CB 1.011 63.993 63.200 -0.362 0.000 0.906 140 S HN 0.324 nan 8.310 nan 0.000 0.528 141 D N 0.764 121.107 120.400 -0.095 0.000 2.394 141 D HA 0.291 4.931 4.640 -0.000 0.000 0.226 141 D C 0.227 176.445 176.300 -0.137 0.000 0.990 141 D CA 0.784 54.750 54.000 -0.056 0.000 0.902 141 D CB 0.268 41.076 40.800 0.013 0.000 1.038 141 D HN 0.529 nan 8.370 nan 0.000 0.499 142 I N 1.019 121.432 120.570 -0.263 0.000 2.582 142 I HA 0.397 4.567 4.170 -0.000 0.000 0.292 142 I C -0.913 174.797 176.117 -0.678 0.000 1.066 142 I CA -0.769 60.266 61.300 -0.440 0.000 1.053 142 I CB 3.232 40.923 38.000 -0.516 0.000 1.241 142 I HN -0.240 nan 8.210 nan 0.000 0.421 143 I N 4.336 124.552 120.570 -0.591 0.000 2.647 143 I HA 0.698 4.868 4.170 -0.000 0.000 0.295 143 I C -0.617 175.226 176.117 -0.456 0.000 1.078 143 I CA -0.377 60.609 61.300 -0.524 0.000 1.048 143 I CB 2.036 39.841 38.000 -0.325 0.000 1.239 143 I HN 0.693 nan 8.210 nan 0.000 0.421 144 A N 8.499 131.106 122.820 -0.356 0.000 3.248 144 A HA 0.546 4.866 4.320 -0.000 0.000 0.315 144 A C -2.742 174.798 177.584 -0.073 0.000 0.974 144 A CA -1.298 50.639 52.037 -0.166 0.000 0.939 144 A CB -0.317 18.674 19.000 -0.014 0.000 1.061 144 A HN 0.391 nan 8.150 nan 0.000 0.481 145 P HA 0.151 nan 4.420 nan 0.000 0.275 145 P C -0.413 176.868 177.300 -0.032 0.000 1.228 145 P CA -0.116 62.951 63.100 -0.056 0.000 0.786 145 P CB 1.123 32.778 31.700 -0.075 0.000 0.927 146 N N 2.376 121.066 118.700 -0.016 0.000 2.364 146 N HA 0.024 4.764 4.740 -0.000 0.000 0.264 146 N C 1.097 176.565 175.510 -0.069 0.000 1.263 146 N CA -0.612 52.422 53.050 -0.028 0.000 0.959 146 N CB -0.695 37.771 38.487 -0.035 0.000 1.204 146 N HN 0.212 nan 8.380 nan 0.000 0.550 147 L N -0.064 121.085 121.223 -0.122 0.000 2.012 147 L HA -0.101 4.238 4.340 -0.000 0.000 0.210 147 L C 1.835 178.660 176.870 -0.076 0.000 1.073 147 L CA 1.533 56.296 54.840 -0.128 0.000 0.748 147 L CB -0.547 41.396 42.059 -0.193 0.000 0.891 147 L HN 0.484 nan 8.230 nan 0.000 0.431 148 V N -0.235 119.654 119.914 -0.042 0.000 2.343 148 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 148 V C 2.488 178.623 176.094 0.068 0.000 1.051 148 V CA 2.127 64.455 62.300 0.047 0.000 1.036 148 V CB -0.644 31.287 31.823 0.180 0.000 0.654 148 V HN 0.520 nan 8.190 nan 0.000 0.451 149 E N -0.247 120.006 120.200 0.088 0.000 2.150 149 E HA -0.203 4.146 4.350 -0.000 0.000 0.193 149 E C 2.034 178.620 176.600 -0.022 0.000 0.985 149 E CA 1.028 57.461 56.400 0.055 0.000 0.814 149 E CB -0.185 29.553 29.700 0.063 0.000 0.752 149 E HN 0.444 nan 8.360 nan 0.000 0.466 150 L N 1.447 122.639 121.223 -0.052 0.000 2.056 150 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 150 L C 1.820 178.613 176.870 -0.129 0.000 1.078 150 L CA 1.829 56.614 54.840 -0.092 0.000 0.749 150 L CB -0.156 41.845 42.059 -0.097 0.000 0.901 150 L HN 0.007 nan 8.230 nan 0.000 0.433 151 E N -0.403 119.730 120.200 -0.111 0.000 2.110 151 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 151 E C 2.256 178.784 176.600 -0.121 0.000 0.988 151 E CA 1.628 57.944 56.400 -0.140 0.000 0.804 151 E CB -0.177 29.475 29.700 -0.080 0.000 0.745 151 E HN 0.577 nan 8.360 nan 0.000 0.458 152 I N 0.774 121.305 120.570 -0.065 0.000 2.353 152 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 152 I C 2.225 178.306 176.117 -0.060 0.000 1.119 152 I CA 0.773 62.046 61.300 -0.044 0.000 1.417 152 I CB -0.074 37.921 38.000 -0.008 0.000 1.078 152 I HN 0.107 nan 8.210 nan 0.000 0.421 153 L N 0.499 121.678 121.223 -0.073 0.000 2.056 153 L HA -0.213 4.127 4.340 -0.000 0.000 0.207 153 L C 2.653 179.461 176.870 -0.103 0.000 1.078 153 L CA 1.239 56.031 54.840 -0.080 0.000 0.749 153 L CB -0.599 41.409 42.059 -0.084 0.000 0.901 153 L HN 0.539 nan 8.230 nan 0.000 0.433 154 C N -1.865 117.336 119.300 -0.164 0.000 2.697 154 C HA 0.194 4.654 4.460 -0.000 0.000 0.267 154 C C 1.146 176.034 174.990 -0.171 0.000 1.278 154 C CA -0.536 58.360 59.018 -0.203 0.000 1.708 154 C CB -0.825 26.691 27.740 -0.374 0.000 1.860 154 C HN 0.639 nan 8.230 nan 0.000 0.589 155 E N 0.192 120.313 120.200 -0.132 0.000 2.791 155 E HA -0.245 4.105 4.350 -0.000 0.000 0.271 155 E C 0.039 176.657 176.600 0.030 0.000 1.044 155 E CA 1.282 57.657 56.400 -0.041 0.000 0.814 155 E CB -2.002 27.701 29.700 0.004 0.000 1.400 155 E HN 1.062 nan 8.360 nan 0.000 0.423 156 H N -3.139 115.920 119.070 -0.019 0.000 2.960 156 H HA 0.781 5.337 4.556 -0.000 0.000 0.323 156 H C -0.451 174.865 175.328 -0.021 0.000 1.326 156 H CA -0.581 55.455 56.048 -0.019 0.000 1.124 156 H CB 0.740 30.490 29.762 -0.020 0.000 1.853 156 H HN 0.054 nan 8.280 nan 0.000 0.536 157 A N 0.592 123.523 122.820 0.185 0.000 2.386 157 A HA 0.545 4.865 4.320 -0.000 0.000 0.248 157 A C -0.566 177.108 177.584 0.150 0.000 1.082 157 A CA -0.308 51.787 52.037 0.098 0.000 0.789 157 A CB 0.240 19.280 19.000 0.066 0.000 1.025 157 A HN 0.522 nan 8.150 nan 0.000 0.490 158 V N 3.100 123.038 119.914 0.040 0.000 2.447 158 V HA 0.276 4.396 4.120 -0.000 0.000 0.292 158 V C -0.249 175.834 176.094 -0.019 0.000 1.021 158 V CA -0.689 61.626 62.300 0.023 0.000 0.850 158 V CB 1.490 33.292 31.823 -0.035 0.000 1.005 158 V HN 0.975 nan 8.190 nan 0.000 0.426 159 N N 3.524 122.214 118.700 -0.017 0.000 2.184 159 N HA 0.139 4.879 4.740 -0.000 0.000 0.206 159 N C -0.038 175.435 175.510 -0.063 0.000 1.151 159 N CA 0.053 53.079 53.050 -0.039 0.000 0.878 159 N CB 0.951 39.425 38.487 -0.023 0.000 1.014 159 N HN 0.871 nan 8.380 nan 0.000 0.512 160 N N -2.634 116.020 118.700 -0.076 0.000 3.116 160 N HA 0.164 4.904 4.740 -0.000 0.000 0.244 160 N C 0.474 175.896 175.510 -0.147 0.000 1.485 160 N CA -0.749 52.231 53.050 -0.116 0.000 0.884 160 N CB 0.908 39.350 38.487 -0.075 0.000 1.415 160 N HN -0.352 nan 8.380 nan 0.000 0.524 161 V N -0.295 119.473 119.914 -0.244 0.000 2.255 161 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 161 V C 2.337 178.374 176.094 -0.095 0.000 1.051 161 V CA 2.567 64.728 62.300 -0.233 0.000 1.018 161 V CB -0.934 30.625 31.823 -0.440 0.000 0.641 161 V HN 0.906 nan 8.190 nan 0.000 0.445 162 E N 0.740 120.905 120.200 -0.058 0.000 2.097 162 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 162 E C 2.065 178.654 176.600 -0.018 0.000 1.000 162 E CA 2.056 58.443 56.400 -0.022 0.000 0.804 162 E CB -0.322 29.371 29.700 -0.010 0.000 0.740 162 E HN 0.699 nan 8.360 nan 0.000 0.454 163 E N -0.454 119.734 120.200 -0.020 0.000 2.150 163 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 163 E C 1.977 178.584 176.600 0.012 0.000 0.985 163 E CA 0.769 57.173 56.400 0.007 0.000 0.814 163 E CB -0.155 29.554 29.700 0.016 0.000 0.752 163 E HN 0.413 nan 8.360 nan 0.000 0.466 164 A N 0.888 123.693 122.820 -0.026 0.000 1.930 164 A HA -0.103 4.216 4.320 -0.000 0.000 0.217 164 A C 2.464 180.038 177.584 -0.018 0.000 1.175 164 A CA 0.831 52.846 52.037 -0.035 0.000 0.627 164 A CB -0.467 18.495 19.000 -0.064 0.000 0.815 164 A HN 0.098 nan 8.150 nan 0.000 0.443 165 V N 0.253 120.161 119.914 -0.010 0.000 2.295 165 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 165 V C 2.575 178.672 176.094 0.005 0.000 1.049 165 V CA 1.998 64.299 62.300 0.001 0.000 1.024 165 V CB -0.801 31.024 31.823 0.003 0.000 0.648 165 V HN 0.574 nan 8.190 nan 0.000 0.447 166 L N 0.111 121.341 121.223 0.012 0.000 2.042 166 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 166 L C 2.713 179.609 176.870 0.043 0.000 1.076 166 L CA 1.726 56.581 54.840 0.025 0.000 0.749 166 L CB -0.818 41.258 42.059 0.028 0.000 0.893 166 L HN 0.362 nan 8.230 nan 0.000 0.432 167 A N -0.154 122.697 122.820 0.052 0.000 1.930 167 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 167 A C 2.525 180.097 177.584 -0.020 0.000 1.175 167 A CA 1.540 53.594 52.037 0.027 0.000 0.627 167 A CB -0.648 18.326 19.000 -0.043 0.000 0.815 167 A HN 0.393 nan 8.150 nan 0.000 0.443 168 A N 0.030 122.836 122.820 -0.023 0.000 1.933 168 A HA -0.151 4.168 4.320 -0.000 0.000 0.218 168 A C 2.200 179.769 177.584 -0.024 0.000 1.175 168 A CA 1.430 53.447 52.037 -0.034 0.000 0.628 168 A CB -0.426 18.558 19.000 -0.026 0.000 0.814 168 A HN 0.553 nan 8.150 nan 0.000 0.444 169 R N -0.385 120.110 120.500 -0.008 0.000 2.189 169 R HA -0.047 4.293 4.340 -0.000 0.000 0.218 169 R C 1.803 178.100 176.300 -0.004 0.000 1.074 169 R CA 1.157 57.255 56.100 -0.005 0.000 0.991 169 R CB -0.185 30.116 30.300 0.002 0.000 0.883 169 R HN 0.665 nan 8.270 nan 0.000 0.457 170 E N 0.790 120.992 120.200 0.004 0.000 2.106 170 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 170 E C 1.893 178.484 176.600 -0.016 0.000 0.984 170 E CA 0.830 57.234 56.400 0.007 0.000 0.806 170 E CB 0.052 29.774 29.700 0.038 0.000 0.750 170 E HN 0.281 nan 8.360 nan 0.000 0.458 171 L N 0.467 121.670 121.223 -0.034 0.000 2.056 171 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 171 L C 2.439 179.281 176.870 -0.047 0.000 1.078 171 L CA 0.855 55.664 54.840 -0.052 0.000 0.749 171 L CB -0.436 41.578 42.059 -0.075 0.000 0.901 171 L HN 0.158 nan 8.230 nan 0.000 0.433 172 I N 0.571 121.118 120.570 -0.039 0.000 2.194 172 I HA -0.320 3.850 4.170 -0.000 0.000 0.246 172 I C 2.818 178.922 176.117 -0.022 0.000 1.093 172 I CA 1.302 62.582 61.300 -0.033 0.000 1.355 172 I CB -0.426 37.560 38.000 -0.023 0.000 1.046 172 I HN 0.215 nan 8.210 nan 0.000 0.413 173 A N 0.017 122.828 122.820 -0.016 0.000 2.024 173 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 173 A C 2.154 179.730 177.584 -0.012 0.000 1.164 173 A CA 1.446 53.477 52.037 -0.010 0.000 0.643 173 A CB -0.394 18.603 19.000 -0.006 0.000 0.806 173 A HN 0.513 nan 8.150 nan 0.000 0.451 174 Q N -1.755 118.034 119.800 -0.019 0.000 2.425 174 Q HA 0.201 4.541 4.340 -0.000 0.000 0.204 174 Q C 1.338 177.328 176.000 -0.016 0.000 0.933 174 Q CA 0.986 56.777 55.803 -0.019 0.000 0.939 174 Q CB 0.514 29.233 28.738 -0.031 0.000 1.044 174 Q HN 0.760 nan 8.270 nan 0.000 0.513 175 G N 0.924 109.713 108.800 -0.019 0.000 4.373 175 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.195 175 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.195 175 G C -2.481 172.406 174.900 -0.023 0.000 1.377 175 G CA -0.483 44.609 45.100 -0.012 0.000 0.858 175 G HN 0.157 nan 8.290 nan 0.000 0.307 176 P HA 0.327 nan 4.420 nan 0.000 0.271 176 P C -0.433 176.833 177.300 -0.055 0.000 1.218 176 P CA 0.414 63.470 63.100 -0.073 0.000 0.780 176 P CB 1.379 33.002 31.700 -0.128 0.000 0.901 177 Q N 1.121 120.891 119.800 -0.049 0.000 2.396 177 Q HA 0.290 4.630 4.340 -0.000 0.000 0.209 177 Q C 0.392 176.372 176.000 -0.033 0.000 0.906 177 Q CA 0.775 56.561 55.803 -0.028 0.000 0.927 177 Q CB 0.159 28.890 28.738 -0.012 0.000 1.069 177 Q HN 0.475 nan 8.270 nan 0.000 0.523 178 I N 0.422 120.951 120.570 -0.067 0.000 2.533 178 I HA 0.376 4.546 4.170 -0.000 0.000 0.290 178 I C -1.203 174.840 176.117 -0.124 0.000 1.056 178 I CA -1.179 60.079 61.300 -0.070 0.000 1.057 178 I CB 2.496 40.457 38.000 -0.064 0.000 1.240 178 I HN -0.298 nan 8.210 nan 0.000 0.423 179 V N 6.314 126.174 119.914 -0.090 0.000 2.487 179 V HA 0.391 4.511 4.120 -0.000 0.000 0.298 179 V C -0.570 175.476 176.094 -0.080 0.000 1.028 179 V CA -0.661 61.570 62.300 -0.115 0.000 0.860 179 V CB 2.135 33.907 31.823 -0.085 0.000 0.991 179 V HN 0.451 nan 8.190 nan 0.000 0.427 180 L N 6.679 127.839 121.223 -0.105 0.000 2.276 180 L HA 0.591 4.931 4.340 -0.000 0.000 0.286 180 L C -0.296 176.554 176.870 -0.033 0.000 1.024 180 L CA 0.081 54.899 54.840 -0.038 0.000 0.826 180 L CB 1.526 43.586 42.059 0.001 0.000 1.211 180 L HN 0.455 nan 8.230 nan 0.000 0.422 181 V N 6.754 126.656 119.914 -0.019 0.000 2.356 181 V HA 0.117 4.237 4.120 -0.000 0.000 0.258 181 V C 1.249 177.343 176.094 -0.000 0.000 1.065 181 V CA -0.206 62.075 62.300 -0.030 0.000 0.935 181 V CB 0.223 32.017 31.823 -0.049 0.000 1.061 181 V HN 0.906 nan 8.190 nan 0.000 0.484 182 K N 2.701 123.119 120.400 0.029 0.000 2.486 182 K HA -0.017 4.302 4.320 -0.000 0.000 0.194 182 K C 0.424 177.113 176.600 0.149 0.000 1.033 182 K CA 0.652 57.000 56.287 0.102 0.000 1.004 182 K CB 0.179 32.748 32.500 0.114 0.000 0.798 182 K HN 0.659 nan 8.250 nan 0.000 0.495 183 H N 0.008 118.997 119.070 -0.135 0.000 3.289 183 H HA 0.216 4.772 4.556 -0.000 0.000 0.330 183 H C -0.045 175.103 175.328 -0.301 0.000 1.187 183 H CA -0.910 54.919 56.048 -0.366 0.000 1.601 183 H CB 0.353 29.914 29.762 -0.334 0.000 1.997 183 H HN 0.050 nan 8.280 nan 0.000 0.489 184 L N 3.517 124.513 121.223 -0.379 0.000 2.141 184 L HA 0.070 4.410 4.340 -0.000 0.000 0.209 184 L C 1.993 178.578 176.870 -0.475 0.000 1.094 184 L CA 1.188 55.822 54.840 -0.344 0.000 0.763 184 L CB -0.609 41.313 42.059 -0.228 0.000 0.908 184 L HN 0.870 nan 8.230 nan 0.000 0.437 185 A N 0.412 122.788 122.820 -0.740 0.000 5.308 185 A HA -0.459 3.861 4.320 -0.000 0.000 0.321 185 A C 1.806 179.206 177.584 -0.307 0.000 1.849 185 A CA 2.126 53.778 52.037 -0.642 0.000 0.713 185 A CB -1.463 17.105 19.000 -0.721 0.000 1.360 185 A HN 0.393 nan 8.150 nan 0.000 0.384 186 R N -0.089 120.272 120.500 -0.232 0.000 2.105 186 R HA -0.028 4.312 4.340 -0.000 0.000 0.239 186 R C 2.229 178.447 176.300 -0.137 0.000 1.135 186 R CA 2.247 58.261 56.100 -0.142 0.000 0.967 186 R CB -0.526 29.708 30.300 -0.110 0.000 0.861 186 R HN 1.118 nan 8.270 nan 0.000 0.442 187 A N 0.093 122.813 122.820 -0.167 0.000 2.206 187 A HA 0.171 4.491 4.320 -0.000 0.000 0.211 187 A C 1.017 178.476 177.584 -0.210 0.000 1.158 187 A CA 0.602 52.542 52.037 -0.161 0.000 0.761 187 A CB -0.251 18.661 19.000 -0.146 0.000 0.801 187 A HN 0.472 nan 8.150 nan 0.000 0.473 188 G N -2.291 106.383 108.800 -0.209 0.000 2.621 188 G HA2 0.315 4.275 3.960 -0.000 0.000 0.271 188 G HA3 0.315 4.275 3.960 -0.000 0.000 0.271 188 G C 0.434 175.202 174.900 -0.220 0.000 1.236 188 G CA -0.266 44.698 45.100 -0.226 0.000 0.958 188 G HN 0.311 nan 8.290 nan 0.000 0.512 189 Y N -0.574 119.734 120.300 0.013 0.000 2.286 189 Y HA 0.151 4.701 4.550 -0.000 0.000 0.293 189 Y C 2.005 177.899 175.900 -0.010 0.000 1.124 189 Y CA 1.233 59.320 58.100 -0.022 0.000 1.178 189 Y CB 0.274 38.701 38.460 -0.054 0.000 1.010 189 Y HN 0.379 nan 8.280 nan 0.000 0.536 190 S N -0.867 114.921 115.700 0.147 0.000 2.542 190 S HA 0.622 5.092 4.470 -0.000 0.000 0.293 190 S C 0.849 175.473 174.600 0.040 0.000 1.089 190 S CA -0.231 58.020 58.200 0.086 0.000 0.961 190 S CB 1.625 64.880 63.200 0.091 0.000 1.062 190 S HN 0.248 nan 8.310 nan 0.000 0.483 191 R N 1.865 122.383 120.500 0.029 0.000 2.119 191 R HA 0.127 4.467 4.340 -0.000 0.000 0.222 191 R C 1.224 177.545 176.300 0.035 0.000 1.088 191 R CA 1.825 57.934 56.100 0.016 0.000 0.984 191 R CB -1.504 28.806 30.300 0.016 0.000 0.884 191 R HN 0.824 nan 8.270 nan 0.000 0.447 192 D N 0.165 120.593 120.400 0.047 0.000 2.434 192 D HA 0.087 4.727 4.640 -0.000 0.000 0.232 192 D C -0.375 175.967 176.300 0.071 0.000 1.166 192 D CA -0.047 53.988 54.000 0.059 0.000 0.830 192 D CB 0.054 40.884 40.800 0.050 0.000 0.960 192 D HN 0.278 nan 8.370 nan 0.000 0.497 193 R N -0.114 120.432 120.500 0.077 0.000 2.740 193 R HA 0.291 4.631 4.340 -0.000 0.000 0.273 193 R C -1.349 175.024 176.300 0.121 0.000 0.998 193 R CA -0.868 55.286 56.100 0.090 0.000 0.900 193 R CB 0.824 31.171 30.300 0.078 0.000 1.223 193 R HN 0.061 nan 8.270 nan 0.000 0.466 194 F N 1.842 121.794 119.950 0.002 0.000 2.391 194 F HA 0.300 4.827 4.527 -0.000 0.000 0.359 194 F C 0.168 175.953 175.800 -0.025 0.000 1.122 194 F CA 0.094 58.110 58.000 0.027 0.000 1.120 194 F CB 0.824 39.805 39.000 -0.031 0.000 1.142 194 F HN 0.379 nan 8.300 nan 0.000 0.483 198 L N 4.077 125.370 121.223 0.118 0.000 2.342 198 L HA 0.742 5.082 4.340 -0.000 0.000 0.276 198 L C -1.152 175.812 176.870 0.158 0.000 0.997 198 L CA -0.272 54.634 54.840 0.111 0.000 0.838 198 L CB 1.735 43.853 42.059 0.098 0.000 1.224 198 L HN 0.240 nan 8.230 nan 0.000 0.416 199 V N 3.425 123.390 119.914 0.086 0.000 2.604 199 V HA 0.797 4.917 4.120 -0.000 0.000 0.305 199 V C 0.257 176.384 176.094 0.055 0.000 1.043 199 V CA -0.206 62.143 62.300 0.081 0.000 0.888 199 V CB 1.960 33.807 31.823 0.039 0.000 0.995 199 V HN 0.851 nan 8.190 nan 0.000 0.429 200 T N 0.949 115.547 114.554 0.073 0.000 2.883 200 T HA 0.705 5.055 4.350 -0.000 0.000 0.284 200 T C 1.114 175.836 174.700 0.036 0.000 1.041 200 T CA 0.045 62.175 62.100 0.050 0.000 1.007 200 T CB 1.955 70.865 68.868 0.068 0.000 1.220 200 T HN 0.749 nan 8.240 nan 0.000 0.552 201 A N 0.333 123.169 122.820 0.026 0.000 2.019 201 A HA 0.026 4.346 4.320 -0.000 0.000 0.219 201 A C 1.551 179.147 177.584 0.021 0.000 1.164 201 A CA 2.028 54.076 52.037 0.018 0.000 0.644 201 A CB -1.137 17.871 19.000 0.013 0.000 0.805 201 A HN 0.993 nan 8.150 nan 0.000 0.449 202 D N -2.083 118.336 120.400 0.032 0.000 2.449 202 D HA 0.187 4.827 4.640 -0.000 0.000 0.210 202 D C 0.393 176.710 176.300 0.028 0.000 1.094 202 D CA 0.000 54.016 54.000 0.026 0.000 0.846 202 D CB 0.162 40.979 40.800 0.029 0.000 1.003 202 D HN 0.511 nan 8.370 nan 0.000 0.504 203 E N 0.002 120.236 120.200 0.057 0.000 2.336 203 E HA 0.743 5.093 4.350 -0.000 0.000 0.267 203 E C -1.360 175.277 176.600 0.062 0.000 0.906 203 E CA -1.560 54.870 56.400 0.050 0.000 0.781 203 E CB 2.394 32.205 29.700 0.186 0.000 1.261 203 E HN 0.097 nan 8.360 nan 0.000 0.436 204 A N 1.797 124.593 122.820 -0.041 0.000 2.442 204 A HA 0.487 4.807 4.320 -0.000 0.000 0.284 204 A C -2.076 175.462 177.584 -0.076 0.000 1.058 204 A CA -0.658 51.391 52.037 0.020 0.000 0.738 204 A CB 0.389 19.394 19.000 0.008 0.000 1.242 204 A HN 0.549 nan 8.150 nan 0.000 0.421 205 W N 2.338 123.676 121.300 0.063 0.000 2.529 205 W HA 0.575 5.235 4.660 -0.000 0.000 0.321 205 W C 0.333 176.918 176.519 0.109 0.000 1.047 205 W CA -0.006 57.388 57.345 0.083 0.000 1.216 205 W CB 1.178 30.672 29.460 0.057 0.000 1.357 205 W HN 0.739 nan 8.180 nan 0.000 0.489 206 H N 4.076 123.297 119.070 0.251 0.000 2.569 206 H HA 0.733 5.289 4.556 -0.000 0.000 0.357 206 H C -1.290 174.155 175.328 0.195 0.000 1.153 206 H CA -0.729 55.434 56.048 0.190 0.000 1.193 206 H CB 2.007 31.881 29.762 0.187 0.000 1.602 206 H HN 0.634 nan 8.280 nan 0.000 0.523 207 I N 2.144 122.423 120.570 -0.485 0.000 2.918 207 I HA 0.293 4.463 4.170 -0.000 0.000 0.301 207 I C -1.476 174.481 176.117 -0.267 0.000 1.312 207 I CA -0.319 60.886 61.300 -0.158 0.000 1.007 207 I CB 2.165 40.149 38.000 -0.027 0.000 1.281 207 I HN 0.558 nan 8.210 nan 0.000 0.440 208 S N 5.251 120.913 115.700 -0.064 0.000 2.541 208 S HA 0.813 5.283 4.470 -0.000 0.000 0.271 208 S C -1.368 173.082 174.600 -0.250 0.000 1.133 208 S CA -0.690 57.479 58.200 -0.052 0.000 0.876 208 S CB 1.656 64.934 63.200 0.131 0.000 1.105 208 S HN 0.836 nan 8.310 nan 0.000 0.470 209 R N 1.372 121.656 120.500 -0.360 0.000 2.817 209 R HA 0.732 5.071 4.340 -0.000 0.000 0.268 209 R C -3.304 172.760 176.300 -0.393 0.000 1.027 209 R CA -2.183 53.382 56.100 -0.891 0.000 0.928 209 R CB 0.382 29.806 30.300 -1.460 0.000 1.228 209 R HN 0.334 nan 8.270 nan 0.000 0.469 210 P HA 0.007 nan 4.420 nan 0.000 0.269 210 P C -0.858 176.488 177.300 0.076 0.000 1.209 210 P CA -0.475 62.594 63.100 -0.052 0.000 0.776 210 P CB 0.390 32.114 31.700 0.040 0.000 0.876 211 L N 3.659 124.946 121.223 0.106 0.000 2.371 211 L HA 0.215 4.554 4.340 -0.000 0.000 0.272 211 L C -0.456 176.476 176.870 0.103 0.000 1.124 211 L CA -0.229 54.699 54.840 0.147 0.000 0.816 211 L CB 0.875 43.019 42.059 0.141 0.000 1.129 211 L HN 0.079 nan 8.230 nan 0.000 0.448 212 V N 3.722 123.686 119.914 0.082 0.000 2.427 212 V HA 0.257 4.377 4.120 -0.000 0.000 0.286 212 V C -0.465 175.541 176.094 -0.148 0.000 1.034 212 V CA -0.824 61.425 62.300 -0.086 0.000 0.893 212 V CB 1.628 33.357 31.823 -0.157 0.000 0.982 212 V HN 0.750 nan 8.190 nan 0.000 0.452 213 D N 2.940 123.187 120.400 -0.255 0.000 2.249 213 D HA 0.362 5.002 4.640 -0.000 0.000 0.246 213 D C -0.016 176.058 176.300 -0.376 0.000 1.114 213 D CA -0.001 53.895 54.000 -0.173 0.000 0.854 213 D CB 1.015 41.764 40.800 -0.085 0.000 1.132 213 D HN 0.361 nan 8.370 nan 0.000 0.461 214 F N 1.983 121.952 119.950 0.031 0.000 2.746 214 F HA 0.415 4.942 4.527 -0.000 0.000 0.313 214 F C 1.418 177.311 175.800 0.155 0.000 1.095 214 F CA 0.559 58.592 58.000 0.054 0.000 1.224 214 F CB 0.828 39.872 39.000 0.072 0.000 1.060 214 F HN 0.649 nan 8.300 nan 0.000 0.584 218 Q N 3.465 123.280 119.800 0.026 0.000 2.297 218 Q HA 0.288 4.628 4.340 -0.000 0.000 0.267 218 Q C -2.088 173.835 176.000 -0.128 0.000 1.006 218 Q CA -1.599 54.193 55.803 -0.019 0.000 0.896 218 Q CB 1.487 30.228 28.738 0.005 0.000 1.186 218 Q HN 0.474 nan 8.270 nan 0.000 0.392 219 P HA 0.023 nan 4.420 nan 0.000 0.271 219 P C -0.658 176.491 177.300 -0.252 0.000 1.220 219 P CA -0.094 62.802 63.100 -0.340 0.000 0.768 219 P CB 0.590 31.904 31.700 -0.642 0.000 0.848 220 V N 2.785 122.526 119.914 -0.287 0.000 2.649 220 V HA 0.457 4.577 4.120 -0.000 0.000 0.292 220 V C 1.625 177.607 176.094 -0.187 0.000 1.055 220 V CA 1.268 63.377 62.300 -0.318 0.000 1.023 220 V CB 0.188 31.565 31.823 -0.743 0.000 0.992 220 V HN 0.993 nan 8.190 nan 0.000 0.480 221 G N 2.997 111.724 108.800 -0.122 0.000 2.213 221 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.236 221 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.236 221 G C 0.634 175.497 174.900 -0.062 0.000 0.991 221 G CA 0.250 45.312 45.100 -0.062 0.000 0.629 221 G HN 0.591 nan 8.290 nan 0.000 0.517 222 V N 1.438 121.300 119.914 -0.087 0.000 2.255 222 V HA -0.047 4.073 4.120 -0.000 0.000 0.247 222 V C 3.128 179.193 176.094 -0.049 0.000 1.051 222 V CA 3.328 65.569 62.300 -0.098 0.000 1.018 222 V CB -1.150 30.594 31.823 -0.132 0.000 0.641 222 V HN 0.777 nan 8.190 nan 0.000 0.445 223 G N -0.319 108.478 108.800 -0.006 0.000 2.422 223 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 223 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 223 G C 1.230 176.147 174.900 0.028 0.000 1.146 223 G CA 1.038 46.160 45.100 0.037 0.000 0.769 223 G HN 0.552 nan 8.290 nan 0.000 0.547 224 D N 0.409 120.817 120.400 0.014 0.000 2.144 224 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 224 D C 2.762 179.045 176.300 -0.030 0.000 0.978 224 D CA 0.864 54.869 54.000 0.008 0.000 0.833 224 D CB -0.309 40.502 40.800 0.017 0.000 0.961 224 D HN 0.248 nan 8.370 nan 0.000 0.470 225 V N 1.431 121.321 119.914 -0.040 0.000 2.307 225 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 225 V C 2.592 178.643 176.094 -0.072 0.000 1.045 225 V CA 1.862 64.125 62.300 -0.062 0.000 1.024 225 V CB -0.951 30.831 31.823 -0.069 0.000 0.651 225 V HN 0.198 nan 8.190 nan 0.000 0.449 226 T N -0.047 114.478 114.554 -0.049 0.000 2.652 226 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 226 T C 2.156 176.844 174.700 -0.019 0.000 1.039 226 T CA 2.060 64.144 62.100 -0.026 0.000 1.153 226 T CB -0.336 68.546 68.868 0.022 0.000 0.863 226 T HN 0.484 nan 8.240 nan 0.000 0.428 227 S N 0.799 116.495 115.700 -0.006 0.000 2.356 227 S HA -0.027 4.443 4.470 -0.000 0.000 0.223 227 S C 2.472 176.843 174.600 -0.383 0.000 1.032 227 S CA 1.160 59.329 58.200 -0.051 0.000 1.005 227 S CB -0.989 62.236 63.200 0.042 0.000 0.867 227 S HN 0.646 nan 8.310 nan 0.000 0.449 228 G N 1.947 110.572 108.800 -0.292 0.000 2.491 228 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 228 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 228 G C 1.326 176.070 174.900 -0.260 0.000 1.180 228 G CA 0.807 45.727 45.100 -0.299 0.000 0.774 228 G HN 0.430 nan 8.290 nan 0.000 0.562 229 L N -0.362 120.745 121.223 -0.193 0.000 2.093 229 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 229 L C 2.747 179.513 176.870 -0.173 0.000 1.085 229 L CA 0.494 55.219 54.840 -0.191 0.000 0.755 229 L CB -0.433 41.517 42.059 -0.183 0.000 0.904 229 L HN 0.234 nan 8.230 nan 0.000 0.435 230 L N -0.043 121.104 121.223 -0.126 0.000 2.017 230 L HA -0.218 4.121 4.340 -0.000 0.000 0.208 230 L C 2.390 179.229 176.870 -0.052 0.000 1.073 230 L CA 1.472 56.285 54.840 -0.044 0.000 0.745 230 L CB -0.351 41.756 42.059 0.080 0.000 0.894 230 L HN 0.119 nan 8.230 nan 0.000 0.432 231 L N -1.329 119.790 121.223 -0.174 0.000 2.046 231 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 231 L C 2.330 179.124 176.870 -0.127 0.000 1.077 231 L CA 1.808 56.552 54.840 -0.159 0.000 0.747 231 L CB -0.598 41.211 42.059 -0.417 0.000 0.896 231 L HN 0.111 nan 8.230 nan 0.000 0.432 232 V N 0.112 119.927 119.914 -0.164 0.000 2.233 232 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 232 V C 2.742 178.775 176.094 -0.103 0.000 1.050 232 V CA 2.111 64.328 62.300 -0.138 0.000 1.010 232 V CB -0.841 30.887 31.823 -0.159 0.000 0.637 232 V HN 0.442 nan 8.190 nan 0.000 0.444 233 K N -0.123 120.213 120.400 -0.107 0.000 2.063 233 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 233 K C 2.113 178.687 176.600 -0.042 0.000 1.048 233 K CA 1.415 57.659 56.287 -0.072 0.000 0.928 233 K CB -0.749 31.707 32.500 -0.073 0.000 0.713 233 K HN 0.400 nan 8.250 nan 0.000 0.442 234 L N 0.739 121.943 121.223 -0.032 0.000 1.994 234 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 234 L C 2.546 179.406 176.870 -0.016 0.000 1.071 234 L CA 1.057 55.889 54.840 -0.013 0.000 0.745 234 L CB -0.587 41.484 42.059 0.019 0.000 0.892 234 L HN 0.081 nan 8.230 nan 0.000 0.431 235 L N -0.675 120.532 121.223 -0.026 0.000 2.079 235 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 235 L C 2.477 179.328 176.870 -0.032 0.000 1.081 235 L CA 1.271 56.092 54.840 -0.032 0.000 0.752 235 L CB -0.449 41.577 42.059 -0.055 0.000 0.896 235 L HN 0.384 nan 8.230 nan 0.000 0.433 236 Q N -0.476 119.303 119.800 -0.035 0.000 2.488 236 Q HA -0.011 4.329 4.340 -0.000 0.000 0.211 236 Q C 1.318 177.308 176.000 -0.016 0.000 0.967 236 Q CA 0.633 56.420 55.803 -0.027 0.000 0.926 236 Q CB 0.244 28.965 28.738 -0.028 0.000 0.992 236 Q HN 0.646 nan 8.270 nan 0.000 0.506 237 G N -0.120 108.671 108.800 -0.015 0.000 2.144 237 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 237 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 237 G C 0.125 175.018 174.900 -0.013 0.000 0.988 237 G CA -0.163 44.931 45.100 -0.010 0.000 0.659 237 G HN 0.487 nan 8.290 nan 0.000 0.522 238 A N 0.628 123.438 122.820 -0.017 0.000 2.386 238 A HA 0.714 5.034 4.320 -0.000 0.000 0.248 238 A C 1.212 178.771 177.584 -0.043 0.000 1.082 238 A CA 1.079 53.103 52.037 -0.022 0.000 0.789 238 A CB 0.143 19.133 19.000 -0.017 0.000 1.025 238 A HN 1.788 nan 8.150 nan 0.000 0.490 239 T N 0.177 114.694 114.554 -0.062 0.000 2.766 239 T HA 0.322 4.672 4.350 -0.000 0.000 0.295 239 T C 1.281 175.879 174.700 -0.170 0.000 1.024 239 T CA -0.110 61.932 62.100 -0.097 0.000 1.018 239 T CB 0.133 68.934 68.868 -0.110 0.000 1.002 239 T HN 0.400 nan 8.240 nan 0.000 0.532 240 L N 0.224 121.304 121.223 -0.238 0.000 2.083 240 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 240 L C 3.225 179.771 176.870 -0.540 0.000 1.083 240 L CA 1.743 56.379 54.840 -0.340 0.000 0.752 240 L CB -0.731 41.111 42.059 -0.362 0.000 0.899 240 L HN 0.844 nan 8.230 nan 0.000 0.433 241 Q N 0.612 119.918 119.800 -0.822 0.000 2.020 241 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 241 Q C 2.042 177.854 176.000 -0.313 0.000 0.982 241 Q CA 1.843 57.155 55.803 -0.818 0.000 0.838 241 Q CB -0.018 28.102 28.738 -1.030 0.000 0.899 241 Q HN 0.522 nan 8.270 nan 0.000 0.423 242 E N 0.317 120.400 120.200 -0.196 0.000 2.058 242 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 242 E C 1.977 178.572 176.600 -0.009 0.000 0.997 242 E CA 1.146 57.515 56.400 -0.052 0.000 0.801 242 E CB -0.213 29.468 29.700 -0.032 0.000 0.746 242 E HN 0.520 nan 8.360 nan 0.000 0.450 243 A N 1.101 123.887 122.820 -0.058 0.000 1.877 243 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 243 A C 2.182 179.756 177.584 -0.017 0.000 1.186 243 A CA 1.120 53.139 52.037 -0.029 0.000 0.620 243 A CB -0.571 18.398 19.000 -0.051 0.000 0.822 243 A HN 0.223 nan 8.150 nan 0.000 0.443 244 L N 0.113 121.299 121.223 -0.062 0.000 2.046 244 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 244 L C 2.234 179.114 176.870 0.016 0.000 1.077 244 L CA 2.392 57.215 54.840 -0.029 0.000 0.747 244 L CB -0.609 41.414 42.059 -0.061 0.000 0.896 244 L HN 0.525 nan 8.230 nan 0.000 0.432 245 E N -1.514 118.696 120.200 0.016 0.000 2.077 245 E HA -0.289 4.061 4.350 -0.000 0.000 0.193 245 E C 2.057 178.748 176.600 0.151 0.000 0.989 245 E CA 1.431 57.864 56.400 0.054 0.000 0.800 245 E CB -0.314 29.420 29.700 0.058 0.000 0.746 245 E HN 0.716 nan 8.360 nan 0.000 0.452 246 H N 0.195 119.289 119.070 0.040 0.000 2.321 246 H HA -0.102 4.454 4.556 -0.000 0.000 0.300 246 H C 2.178 177.531 175.328 0.041 0.000 1.087 246 H CA 1.104 57.182 56.048 0.050 0.000 1.319 246 H CB 0.275 30.052 29.762 0.025 0.000 1.379 246 H HN -0.046 nan 8.280 nan 0.000 0.501 247 V N 0.408 120.382 119.914 0.100 0.000 2.287 247 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 247 V C 2.459 178.587 176.094 0.056 0.000 1.053 247 V CA 2.293 64.598 62.300 0.009 0.000 1.027 247 V CB -0.807 31.002 31.823 -0.022 0.000 0.646 247 V HN 0.582 nan 8.190 nan 0.000 0.447 248 T N 0.433 115.033 114.554 0.076 0.000 2.684 248 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 248 T C 2.019 176.820 174.700 0.167 0.000 1.036 248 T CA 1.846 63.986 62.100 0.065 0.000 1.148 248 T CB -0.488 68.409 68.868 0.050 0.000 0.863 248 T HN 0.589 nan 8.240 nan 0.000 0.436 249 A N 1.190 124.177 122.820 0.278 0.000 1.930 249 A HA 0.268 4.587 4.320 -0.000 0.000 0.217 249 A C 2.625 180.393 177.584 0.307 0.000 1.175 249 A CA 1.671 53.930 52.037 0.371 0.000 0.627 249 A CB -1.003 18.161 19.000 0.273 0.000 0.815 249 A HN 0.504 nan 8.150 nan 0.000 0.443 250 A N -0.504 122.461 122.820 0.242 0.000 1.873 250 A HA 0.003 4.323 4.320 -0.000 0.000 0.215 250 A C 2.208 179.848 177.584 0.093 0.000 1.186 250 A CA 1.754 53.894 52.037 0.172 0.000 0.616 250 A CB -0.938 18.141 19.000 0.132 0.000 0.823 250 A HN 0.370 nan 8.150 nan 0.000 0.442 251 V N -1.321 118.623 119.914 0.050 0.000 2.407 251 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 251 V C 2.343 178.427 176.094 -0.017 0.000 1.055 251 V CA 2.064 64.344 62.300 -0.032 0.000 1.049 251 V CB -1.011 30.745 31.823 -0.112 0.000 0.662 251 V HN 0.700 nan 8.190 nan 0.000 0.455 252 Y N 1.409 121.664 120.300 -0.075 0.000 2.128 252 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 252 Y C 2.619 178.497 175.900 -0.037 0.000 1.154 252 Y CA 1.933 59.993 58.100 -0.066 0.000 1.149 252 Y CB -0.211 38.291 38.460 0.070 0.000 0.976 252 Y HN 0.288 nan 8.280 nan 0.000 0.505 253 E N 0.659 120.873 120.200 0.023 0.000 2.085 253 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 253 E C 1.271 177.808 176.600 -0.104 0.000 0.994 253 E CA 1.130 57.497 56.400 -0.054 0.000 0.801 253 E CB -0.490 29.262 29.700 0.086 0.000 0.743 253 E HN 0.473 nan 8.360 nan 0.000 0.453 257 T N 1.528 116.002 114.554 -0.134 0.000 2.857 257 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 257 T C 1.709 176.382 174.700 -0.044 0.000 1.048 257 T CA 2.615 64.672 62.100 -0.072 0.000 1.139 257 T CB -0.428 68.412 68.868 -0.047 0.000 0.874 257 T HN 0.714 nan 8.240 nan 0.000 0.455 258 T N 1.695 116.242 114.554 -0.011 0.000 2.746 258 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 258 T C 1.951 176.696 174.700 0.075 0.000 1.039 258 T CA 1.117 63.253 62.100 0.060 0.000 1.142 258 T CB -0.112 68.834 68.868 0.131 0.000 0.866 258 T HN 0.367 nan 8.240 nan 0.000 0.444 259 K N 1.114 121.499 120.400 -0.026 0.000 2.062 259 K HA 0.125 4.445 4.320 -0.000 0.000 0.205 259 K C 1.331 177.839 176.600 -0.154 0.000 1.051 259 K CA 0.590 56.736 56.287 -0.236 0.000 0.941 259 K CB -0.223 31.952 32.500 -0.542 0.000 0.719 259 K HN 0.319 nan 8.250 nan 0.000 0.440 263 E N -0.341 119.804 120.200 -0.091 0.000 2.214 263 E HA 0.245 4.595 4.350 -0.000 0.000 0.274 263 E C -0.042 176.439 176.600 -0.199 0.000 0.977 263 E CA -0.317 56.059 56.400 -0.040 0.000 0.827 263 E CB 0.919 30.636 29.700 0.027 0.000 1.130 263 E HN 0.206 nan 8.360 nan 0.000 0.394 264 Y N 0.148 120.504 120.300 0.095 0.000 2.497 264 Y HA 0.055 4.605 4.550 -0.000 0.000 0.265 264 Y C 0.709 176.612 175.900 0.004 0.000 1.111 264 Y CA 0.239 58.348 58.100 0.016 0.000 1.288 264 Y CB 0.795 39.263 38.460 0.012 0.000 1.082 264 Y HN 0.235 nan 8.280 nan 0.000 0.536 265 E N 1.083 121.395 120.200 0.187 0.000 2.301 265 E HA 0.169 4.518 4.350 -0.000 0.000 0.275 265 E C -0.424 176.228 176.600 0.087 0.000 1.030 265 E CA -0.381 56.126 56.400 0.179 0.000 0.852 265 E CB 1.534 31.341 29.700 0.178 0.000 1.060 265 E HN 0.190 nan 8.360 nan 0.000 0.401 266 L N 3.281 124.537 121.223 0.055 0.000 2.584 266 L HA -0.095 4.245 4.340 -0.000 0.000 0.272 266 L C 1.015 177.840 176.870 -0.075 0.000 1.195 266 L CA 0.179 54.993 54.840 -0.043 0.000 0.920 266 L CB 0.159 42.168 42.059 -0.085 0.000 1.173 266 L HN 0.191 nan 8.230 nan 0.000 0.489 267 Q N 3.724 123.483 119.800 -0.070 0.000 3.254 267 Q HA 0.009 4.349 4.340 -0.000 0.000 0.315 267 Q C 1.306 177.228 176.000 -0.131 0.000 1.405 267 Q CA -0.060 55.694 55.803 -0.081 0.000 0.966 267 Q CB 0.058 28.775 28.738 -0.035 0.000 1.706 267 Q HN 0.768 nan 8.270 nan 0.000 0.525 268 V N -2.466 117.293 119.914 -0.259 0.000 2.490 268 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 268 V C 1.699 177.762 176.094 -0.052 0.000 1.061 268 V CA 1.312 63.513 62.300 -0.165 0.000 1.064 268 V CB -0.579 31.113 31.823 -0.219 0.000 0.670 268 V HN 0.254 nan 8.190 nan 0.000 0.461 269 V N 1.025 120.823 119.914 -0.194 0.000 2.407 269 V HA 0.018 4.138 4.120 -0.000 0.000 0.245 269 V C 3.117 179.179 176.094 -0.054 0.000 1.041 269 V CA 1.773 63.942 62.300 -0.219 0.000 1.040 269 V CB -1.132 30.473 31.823 -0.365 0.000 0.671 269 V HN 0.614 nan 8.190 nan 0.000 0.455 270 A N 0.140 122.928 122.820 -0.053 0.000 1.978 270 A HA -0.028 4.292 4.320 -0.000 0.000 0.220 270 A C 2.103 179.692 177.584 0.009 0.000 1.170 270 A CA 1.907 53.934 52.037 -0.018 0.000 0.636 270 A CB -0.479 18.509 19.000 -0.019 0.000 0.810 270 A HN 0.606 nan 8.150 nan 0.000 0.448 271 A N -0.138 122.691 122.820 0.015 0.000 2.379 271 A HA 0.221 4.541 4.320 -0.000 0.000 0.236 271 A C 1.790 179.414 177.584 0.068 0.000 1.272 271 A CA 0.655 52.710 52.037 0.030 0.000 0.886 271 A CB -0.515 18.489 19.000 0.006 0.000 0.962 271 A HN 0.752 nan 8.150 nan 0.000 0.504 272 Q N 0.321 120.192 119.800 0.118 0.000 2.133 272 Q HA -0.276 4.064 4.340 -0.000 0.000 0.208 272 Q C 0.579 176.634 176.000 0.092 0.000 0.991 272 Q CA 2.049 57.952 55.803 0.168 0.000 0.867 272 Q CB -0.547 28.395 28.738 0.339 0.000 0.911 272 Q HN 0.413 nan 8.270 nan 0.000 0.417 273 D N 0.561 121.006 120.400 0.075 0.000 2.219 273 D HA -0.064 4.576 4.640 -0.000 0.000 0.205 273 D C 1.636 177.968 176.300 0.053 0.000 0.970 273 D CA 0.892 54.924 54.000 0.053 0.000 0.851 273 D CB -0.081 40.745 40.800 0.043 0.000 0.943 273 D HN 0.359 nan 8.370 nan 0.000 0.488 274 R N -0.186 120.352 120.500 0.063 0.000 2.299 274 R HA 0.209 4.549 4.340 -0.000 0.000 0.197 274 R C 1.983 178.342 176.300 0.098 0.000 0.971 274 R CA 0.032 56.178 56.100 0.077 0.000 1.030 274 R CB 0.267 30.616 30.300 0.082 0.000 0.932 274 R HN 0.228 nan 8.270 nan 0.000 0.477 275 I N -0.022 120.601 120.570 0.088 0.000 2.339 275 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 275 I C 2.438 178.661 176.117 0.177 0.000 1.096 275 I CA 0.874 62.235 61.300 0.101 0.000 1.408 275 I CB -0.225 37.797 38.000 0.036 0.000 1.092 275 I HN 0.119 nan 8.210 nan 0.000 0.423 276 A N 0.793 123.678 122.820 0.108 0.000 1.855 276 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 276 A C 0.905 178.543 177.584 0.090 0.000 1.191 276 A CA 1.467 53.573 52.037 0.115 0.000 0.613 276 A CB -0.202 18.821 19.000 0.039 0.000 0.829 276 A HN 0.252 nan 8.150 nan 0.000 0.442 277 K N 0.114 120.537 120.400 0.040 0.000 2.592 277 K HA 0.439 4.759 4.320 -0.000 0.000 0.212 277 K C -3.085 173.521 176.600 0.009 0.000 1.013 277 K CA -1.979 54.296 56.287 -0.021 0.000 1.034 277 K CB 1.253 33.737 32.500 -0.026 0.000 1.292 277 K HN 0.114 nan 8.250 nan 0.000 0.521 278 P HA 0.007 nan 4.420 nan 0.000 0.268 278 P C -0.014 177.322 177.300 0.059 0.000 1.208 278 P CA -0.049 63.107 63.100 0.093 0.000 0.777 278 P CB 0.818 32.598 31.700 0.134 0.000 0.875 279 E N -0.339 119.926 120.200 0.109 0.000 2.364 279 E HA -0.017 4.333 4.350 -0.000 0.000 0.196 279 E C -0.150 176.340 176.600 -0.183 0.000 0.990 279 E CA 0.385 56.765 56.400 -0.033 0.000 0.886 279 E CB 0.003 29.669 29.700 -0.057 0.000 0.866 279 E HN 0.609 nan 8.360 nan 0.000 0.493 280 H N -0.848 118.226 119.070 0.007 0.000 2.472 280 H HA 0.308 4.864 4.556 -0.000 0.000 0.338 280 H C -1.343 173.830 175.328 -0.258 0.000 1.133 280 H CA -0.578 55.387 56.048 -0.138 0.000 1.216 280 H CB 0.789 30.513 29.762 -0.063 0.000 1.497 280 H HN -0.009 nan 8.280 nan 0.000 0.500 281 Y N 2.751 122.754 120.300 -0.496 0.000 2.409 281 Y HA 0.484 5.034 4.550 -0.000 0.000 0.343 281 Y C -1.931 173.519 175.900 -0.751 0.000 0.973 281 Y CA -1.581 56.255 58.100 -0.441 0.000 1.064 281 Y CB 0.784 39.104 38.460 -0.232 0.000 1.207 281 Y HN 0.508 nan 8.280 nan 0.000 0.452 282 F N 3.478 123.047 119.950 -0.635 0.000 2.493 282 F HA 0.382 4.909 4.527 -0.000 0.000 0.329 282 F C 0.109 175.473 175.800 -0.726 0.000 1.126 282 F CA -0.873 56.822 58.000 -0.507 0.000 0.937 282 F CB 2.023 40.855 39.000 -0.281 0.000 1.146 282 F HN 0.433 nan 8.300 nan 0.000 0.442 283 S N 2.742 118.238 115.700 -0.340 0.000 2.499 283 S HA 0.710 5.180 4.470 -0.000 0.000 0.275 283 S C 0.035 174.657 174.600 0.037 0.000 1.257 283 S CA -0.600 57.490 58.200 -0.183 0.000 1.050 283 S CB 0.261 63.482 63.200 0.035 0.000 0.937 283 S HN 0.789 nan 8.310 nan 0.000 0.490 284 A N 4.652 127.533 122.820 0.101 0.000 2.371 284 A HA 0.580 4.900 4.320 -0.000 0.000 0.257 284 A C 0.312 178.129 177.584 0.388 0.000 1.089 284 A CA -0.385 51.802 52.037 0.250 0.000 0.794 284 A CB 0.229 19.384 19.000 0.257 0.000 1.029 284 A HN 0.804 nan 8.150 nan 0.000 0.488 285 T N 2.188 116.970 114.554 0.381 0.000 2.792 285 T HA 0.361 4.711 4.350 -0.000 0.000 0.280 285 T C -0.190 174.517 174.700 0.012 0.000 0.990 285 T CA -0.593 61.637 62.100 0.215 0.000 0.960 285 T CB 1.069 70.025 68.868 0.148 0.000 0.939 285 T HN 0.636 nan 8.240 nan 0.000 0.439 286 K N 4.549 124.692 120.400 -0.428 0.000 2.284 286 K HA 0.294 4.614 4.320 -0.000 0.000 0.287 286 K C -0.308 176.028 176.600 -0.440 0.000 1.081 286 K CA -0.533 55.168 56.287 -0.976 0.000 0.910 286 K CB 0.225 31.778 32.500 -1.579 0.000 1.088 286 K HN 0.579 nan 8.250 nan 0.000 0.478 287 L N 5.473 126.509 121.223 -0.311 0.000 2.500 287 L HA 0.073 4.413 4.340 -0.000 0.000 0.272 287 L C 0.527 177.302 176.870 -0.159 0.000 1.149 287 L CA 0.463 55.211 54.840 -0.154 0.000 0.897 287 L CB 0.116 42.138 42.059 -0.062 0.000 1.178 287 L HN 0.688 nan 8.230 nan 0.000 0.473 288 E N 0.000 120.128 120.200 -0.121 0.000 2.725 288 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 288 E CA 0.000 56.341 56.400 -0.099 0.000 0.976 288 E CB 0.000 29.638 29.700 -0.103 0.000 0.812 288 E HN 0.000 nan 8.360 nan 0.000 0.440