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 2q1x_1_B DATA FIRST_RESID 6 DATA SEQUENCE NYLAVIKVVG IGGGGVNAVN RMIEQGLKGV EFIAINTDAQ ALLMSDADVK DATA SEQUENCE LDVGXXXXXX XXXXXDPEVG RKAAEDAKDE IEELLRGADM VFVTAGEGGG DATA SEQUENCE TGTGGAPVVA SIARKLGALT VGVVTRPFSF EGKRXXXQAE NGIAALRESC DATA SEQUENCE DTLIVIPNDR LLXXXXXXVS LMDAFRSADE VLLNGVQGIT DLITTPGLIN DATA SEQUENCE VDFADVKGIM SGAGTALMGI GSARGEGRSL KAAEIAINSP LLEASMEGAQ DATA SEQUENCE GVLMSIAGGS DLGLFEINEA ASLVQDAAHP DANIIFGTVI DDSLGDEVRV DATA SEQUENCE TVIAAGF 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.248 175.510 -0.437 0.000 1.280 6 N CA 0.000 52.917 53.050 -0.221 0.000 0.885 6 N CB 0.000 38.453 38.487 -0.057 0.000 1.341 7 Y N 0.279 120.548 120.300 -0.052 0.000 2.559 7 Y HA 0.487 5.037 4.550 -0.000 0.000 0.279 7 Y C 0.133 175.997 175.900 -0.060 0.000 1.117 7 Y CA -0.145 57.931 58.100 -0.040 0.000 1.263 7 Y CB 0.715 39.163 38.460 -0.019 0.000 1.230 7 Y HN 0.045 nan 8.280 nan 0.000 0.528 8 L N 1.535 122.786 121.223 0.048 0.000 2.261 8 L HA 0.560 4.899 4.340 -0.000 0.000 0.289 8 L C 0.237 177.028 176.870 -0.132 0.000 1.059 8 L CA -0.809 54.013 54.840 -0.030 0.000 0.816 8 L CB 0.053 42.104 42.059 -0.013 0.000 1.191 8 L HN 0.104 nan 8.230 nan 0.000 0.431 9 A N 5.059 127.741 122.820 -0.231 0.000 2.548 9 A HA 0.317 4.637 4.320 -0.000 0.000 0.247 9 A C -0.046 177.360 177.584 -0.297 0.000 1.067 9 A CA -0.235 51.543 52.037 -0.432 0.000 0.757 9 A CB -0.196 18.347 19.000 -0.761 0.000 0.996 9 A HN 0.517 nan 8.150 nan 0.000 0.504 10 V N 5.403 125.157 119.914 -0.266 0.000 2.405 10 V HA 0.185 4.305 4.120 -0.000 0.000 0.264 10 V C 0.220 176.223 176.094 -0.151 0.000 1.048 10 V CA 0.374 62.573 62.300 -0.168 0.000 0.966 10 V CB -0.033 31.716 31.823 -0.123 0.000 1.015 10 V HN 0.641 nan 8.190 nan 0.000 0.477 11 I N 5.869 126.371 120.570 -0.113 0.000 2.378 11 I HA 0.481 4.651 4.170 -0.000 0.000 0.291 11 I C 0.014 176.098 176.117 -0.055 0.000 0.992 11 I CA -0.588 60.685 61.300 -0.044 0.000 1.154 11 I CB 1.587 39.590 38.000 0.006 0.000 1.315 11 I HN 0.463 nan 8.210 nan 0.000 0.448 12 K N 5.469 125.871 120.400 0.004 0.000 2.292 12 K HA 0.630 4.950 4.320 -0.000 0.000 0.257 12 K C -1.243 175.397 176.600 0.067 0.000 0.940 12 K CA -0.745 55.535 56.287 -0.012 0.000 0.811 12 K CB 2.847 35.346 32.500 -0.001 0.000 1.120 12 K HN 0.269 nan 8.250 nan 0.000 0.428 13 V N 3.732 123.648 119.914 0.005 0.000 2.313 13 V HA 0.203 4.322 4.120 -0.000 0.000 0.278 13 V C -0.402 175.776 176.094 0.140 0.000 1.017 13 V CA -0.910 61.447 62.300 0.095 0.000 0.823 13 V CB 1.424 33.252 31.823 0.009 0.000 1.010 13 V HN 0.463 nan 8.190 nan 0.000 0.443 14 V N 4.232 124.230 119.914 0.141 0.000 2.370 14 V HA 0.651 4.770 4.120 -0.000 0.000 0.279 14 V C 0.853 177.011 176.094 0.108 0.000 1.029 14 V CA -0.263 62.104 62.300 0.112 0.000 0.870 14 V CB 1.559 33.432 31.823 0.083 0.000 0.984 14 V HN 0.886 nan 8.190 nan 0.000 0.451 15 G N 4.849 113.705 108.800 0.095 0.000 2.370 15 G HA2 0.679 4.639 3.960 -0.000 0.000 0.317 15 G HA3 0.679 4.639 3.960 -0.000 0.000 0.317 15 G C -0.993 173.935 174.900 0.047 0.000 1.162 15 G CA -0.369 44.772 45.100 0.067 0.000 0.922 15 G HN 0.689 nan 8.290 nan 0.000 0.454 16 I N 2.394 122.986 120.570 0.038 0.000 2.509 16 I HA 0.719 4.889 4.170 -0.000 0.000 0.293 16 I C 0.509 176.637 176.117 0.018 0.000 1.020 16 I CA 0.267 61.583 61.300 0.027 0.000 1.088 16 I CB 1.602 39.618 38.000 0.028 0.000 1.267 16 I HN 1.104 nan 8.210 nan 0.000 0.430 17 G N 4.045 112.853 108.800 0.013 0.000 2.795 17 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.664 17 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.664 17 G C 0.541 175.443 174.900 0.003 0.000 1.381 17 G CA -0.215 44.889 45.100 0.007 0.000 0.853 17 G HN 1.207 nan 8.290 nan 0.000 0.545 18 G N -0.343 108.456 108.800 -0.002 0.000 2.440 18 G HA2 0.201 4.160 3.960 -0.000 0.000 0.218 18 G HA3 0.201 4.160 3.960 -0.000 0.000 0.218 18 G C 1.928 176.823 174.900 -0.010 0.000 1.154 18 G CA 2.066 47.161 45.100 -0.008 0.000 0.767 18 G HN 1.908 nan 8.290 nan 0.000 0.552 19 G N 0.621 109.417 108.800 -0.007 0.000 2.402 19 G HA2 0.105 4.065 3.960 -0.000 0.000 0.216 19 G HA3 0.105 4.065 3.960 -0.000 0.000 0.216 19 G C 1.742 176.641 174.900 -0.001 0.000 1.162 19 G CA 1.323 46.419 45.100 -0.007 0.000 0.777 19 G HN 0.575 nan 8.290 nan 0.000 0.539 20 G N 0.349 109.153 108.800 0.007 0.000 2.394 20 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.215 20 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.215 20 G C 1.757 176.664 174.900 0.012 0.000 1.165 20 G CA 1.129 46.239 45.100 0.017 0.000 0.784 20 G HN 0.296 nan 8.290 nan 0.000 0.535 21 V N 1.384 121.300 119.914 0.004 0.000 2.358 21 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 21 V C 2.594 178.672 176.094 -0.027 0.000 1.047 21 V CA 2.008 64.304 62.300 -0.006 0.000 1.035 21 V CB -0.551 31.268 31.823 -0.006 0.000 0.658 21 V HN 0.420 nan 8.190 nan 0.000 0.452 22 N N 0.609 119.293 118.700 -0.025 0.000 2.166 22 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 22 N C 1.748 177.232 175.510 -0.042 0.000 1.019 22 N CA 1.677 54.706 53.050 -0.035 0.000 0.856 22 N CB -0.320 38.150 38.487 -0.029 0.000 0.993 22 N HN 0.423 nan 8.380 nan 0.000 0.426 23 A N -0.087 122.716 122.820 -0.028 0.000 1.877 23 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 23 A C 2.445 179.994 177.584 -0.058 0.000 1.186 23 A CA 1.664 53.684 52.037 -0.027 0.000 0.620 23 A CB -0.981 18.018 19.000 -0.002 0.000 0.822 23 A HN 0.168 nan 8.150 nan 0.000 0.443 24 V N 1.051 120.930 119.914 -0.058 0.000 2.343 24 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 24 V C 2.292 178.214 176.094 -0.287 0.000 1.051 24 V CA 2.215 64.435 62.300 -0.133 0.000 1.036 24 V CB -1.014 30.788 31.823 -0.036 0.000 0.654 24 V HN 0.565 nan 8.190 nan 0.000 0.451 25 N N 0.171 118.761 118.700 -0.183 0.000 2.166 25 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 25 N C 1.945 177.350 175.510 -0.174 0.000 1.019 25 N CA 1.317 54.259 53.050 -0.180 0.000 0.856 25 N CB -0.371 38.052 38.487 -0.106 0.000 0.993 25 N HN 0.474 nan 8.380 nan 0.000 0.426 26 R N 0.208 120.630 120.500 -0.130 0.000 2.075 26 R HA 0.070 4.410 4.340 -0.000 0.000 0.232 26 R C 2.251 178.475 176.300 -0.125 0.000 1.126 26 R CA 1.090 57.130 56.100 -0.099 0.000 0.963 26 R CB -0.219 30.046 30.300 -0.057 0.000 0.858 26 R HN 0.257 nan 8.270 nan 0.000 0.435 27 M N 0.122 119.622 119.600 -0.168 0.000 2.117 27 M HA -0.178 4.302 4.480 -0.000 0.000 0.262 27 M C 2.202 178.338 176.300 -0.273 0.000 1.065 27 M CA 1.676 56.876 55.300 -0.166 0.000 1.114 27 M CB -0.287 32.249 32.600 -0.108 0.000 1.361 27 M HN 0.118 nan 8.290 nan 0.000 0.408 28 I N -0.135 120.121 120.570 -0.523 0.000 2.142 28 I HA -0.270 3.900 4.170 -0.000 0.000 0.240 28 I C 2.516 178.520 176.117 -0.187 0.000 1.078 28 I CA 1.359 62.387 61.300 -0.453 0.000 1.343 28 I CB -0.414 37.289 38.000 -0.496 0.000 1.046 28 I HN 0.257 nan 8.210 nan 0.000 0.405 29 E N 1.125 121.231 120.200 -0.157 0.000 2.130 29 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 29 E C 1.980 178.545 176.600 -0.057 0.000 0.998 29 E CA 1.555 57.902 56.400 -0.088 0.000 0.806 29 E CB -0.124 29.531 29.700 -0.076 0.000 0.738 29 E HN 0.467 nan 8.360 nan 0.000 0.459 30 Q N -1.005 118.761 119.800 -0.057 0.000 2.444 30 Q HA 0.130 4.469 4.340 -0.000 0.000 0.206 30 Q C 0.730 176.725 176.000 -0.008 0.000 0.948 30 Q CA 0.570 56.357 55.803 -0.027 0.000 0.946 30 Q CB 0.553 29.279 28.738 -0.021 0.000 1.027 30 Q HN 0.439 nan 8.270 nan 0.000 0.513 31 G N 2.107 110.903 108.800 -0.006 0.000 2.182 31 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.248 31 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.248 31 G C -0.209 174.727 174.900 0.060 0.000 1.042 31 G CA -0.039 45.076 45.100 0.026 0.000 0.775 31 G HN 0.325 nan 8.290 nan 0.000 0.501 32 L N 0.839 122.120 121.223 0.097 0.000 2.562 32 L HA 0.465 4.805 4.340 -0.000 0.000 0.271 32 L C 0.553 177.528 176.870 0.175 0.000 1.167 32 L CA -0.043 54.882 54.840 0.142 0.000 0.917 32 L CB 0.211 42.401 42.059 0.218 0.000 1.187 32 L HN 0.161 nan 8.230 nan 0.000 0.482 33 K N 3.902 124.344 120.400 0.070 0.000 2.168 33 K HA 0.648 4.968 4.320 -0.000 0.000 0.239 33 K C 0.853 177.432 176.600 -0.036 0.000 0.999 33 K CA -0.104 56.202 56.287 0.032 0.000 0.900 33 K CB 1.035 33.546 32.500 0.018 0.000 1.111 33 K HN 0.761 nan 8.250 nan 0.000 0.452 34 G N -0.664 108.103 108.800 -0.056 0.000 2.162 34 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 34 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 34 G C 0.036 174.851 174.900 -0.141 0.000 0.976 34 G CA 0.564 45.616 45.100 -0.080 0.000 0.655 34 G HN 0.569 nan 8.290 nan 0.000 0.533 35 V N -3.194 116.571 119.914 -0.248 0.000 3.001 35 V HA 0.888 5.007 4.120 -0.000 0.000 0.314 35 V C -0.138 175.665 176.094 -0.484 0.000 1.099 35 V CA -0.882 61.197 62.300 -0.368 0.000 0.989 35 V CB 2.153 33.680 31.823 -0.493 0.000 1.040 35 V HN 0.436 nan 8.190 nan 0.000 0.434 36 E N 1.522 121.495 120.200 -0.379 0.000 2.197 36 E HA 0.483 4.833 4.350 -0.000 0.000 0.281 36 E C -1.603 174.780 176.600 -0.362 0.000 0.995 36 E CA -0.664 55.560 56.400 -0.292 0.000 0.808 36 E CB 1.126 30.753 29.700 -0.122 0.000 1.093 36 E HN 0.641 nan 8.360 nan 0.000 0.394 37 F N 4.596 124.546 119.950 -0.001 0.000 2.408 37 F HA 0.423 4.950 4.527 -0.000 0.000 0.344 37 F C 0.189 175.992 175.800 0.005 0.000 1.112 37 F CA -0.666 57.334 58.000 -0.001 0.000 1.096 37 F CB 0.992 39.987 39.000 -0.009 0.000 1.129 37 F HN 0.303 nan 8.300 nan 0.000 0.486 38 I N 3.072 123.757 120.570 0.193 0.000 2.447 38 I HA 0.518 4.688 4.170 -0.000 0.000 0.287 38 I C -0.624 175.555 176.117 0.102 0.000 1.023 38 I CA -0.853 60.516 61.300 0.115 0.000 1.083 38 I CB 1.842 39.885 38.000 0.072 0.000 1.245 38 I HN 0.631 nan 8.210 nan 0.000 0.434 39 A N 7.995 130.859 122.820 0.073 0.000 2.271 39 A HA 0.797 5.117 4.320 -0.000 0.000 0.317 39 A C -0.532 177.073 177.584 0.035 0.000 1.245 39 A CA -0.384 51.681 52.037 0.047 0.000 0.857 39 A CB 0.370 19.387 19.000 0.028 0.000 1.175 39 A HN 0.697 nan 8.150 nan 0.000 0.512 40 I N 2.843 123.432 120.570 0.031 0.000 2.390 40 I HA 0.179 4.348 4.170 -0.000 0.000 0.283 40 I C -0.154 175.973 176.117 0.016 0.000 1.016 40 I CA -0.578 60.736 61.300 0.023 0.000 1.151 40 I CB 1.504 39.519 38.000 0.025 0.000 1.293 40 I HN 0.707 nan 8.210 nan 0.000 0.458 41 N N 3.530 122.237 118.700 0.012 0.000 2.458 41 N HA 0.188 4.928 4.740 -0.000 0.000 0.270 41 N C 0.791 176.306 175.510 0.007 0.000 1.102 41 N CA -0.017 53.038 53.050 0.007 0.000 0.967 41 N CB 0.920 39.410 38.487 0.005 0.000 1.078 41 N HN 0.650 nan 8.380 nan 0.000 0.471 42 T N -1.677 112.880 114.554 0.006 0.000 3.084 42 T HA 0.258 4.608 4.350 -0.000 0.000 0.270 42 T C -0.421 174.281 174.700 0.003 0.000 1.008 42 T CA -0.405 61.698 62.100 0.005 0.000 0.900 42 T CB 0.043 68.915 68.868 0.006 0.000 1.084 42 T HN 0.281 nan 8.240 nan 0.000 0.538 43 D N 1.143 121.544 120.400 0.002 0.000 2.192 43 D HA 0.592 5.232 4.640 -0.000 0.000 0.246 43 D C 0.982 177.282 176.300 0.001 0.000 1.042 43 D CA -0.369 53.632 54.000 0.001 0.000 0.847 43 D CB 2.117 42.917 40.800 -0.001 0.000 1.186 43 D HN 0.191 nan 8.370 nan 0.000 0.461 44 A N 2.498 125.318 122.820 0.001 0.000 1.897 44 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 44 A C 1.693 179.277 177.584 -0.000 0.000 1.181 44 A CA 1.302 53.340 52.037 0.000 0.000 0.620 44 A CB -0.208 18.793 19.000 0.001 0.000 0.821 44 A HN 0.553 nan 8.150 nan 0.000 0.443 45 Q N -1.093 118.706 119.800 -0.001 0.000 2.432 45 Q HA 0.414 4.754 4.340 -0.000 0.000 0.205 45 Q C 0.278 176.277 176.000 -0.002 0.000 0.945 45 Q CA 0.505 56.307 55.803 -0.001 0.000 0.924 45 Q CB 0.103 28.840 28.738 -0.001 0.000 1.016 45 Q HN 0.624 nan 8.270 nan 0.000 0.503 46 A N 0.609 123.428 122.820 -0.002 0.000 2.594 46 A HA 0.670 4.990 4.320 -0.000 0.000 0.295 46 A C -2.055 175.527 177.584 -0.003 0.000 1.071 46 A CA -0.668 51.367 52.037 -0.004 0.000 0.685 46 A CB 1.556 20.553 19.000 -0.005 0.000 1.285 46 A HN 0.101 nan 8.150 nan 0.000 0.405 47 L N 1.462 122.682 121.223 -0.004 0.000 2.439 47 L HA 0.721 5.061 4.340 -0.000 0.000 0.270 47 L C -1.727 175.139 176.870 -0.007 0.000 0.972 47 L CA -0.524 54.314 54.840 -0.004 0.000 0.836 47 L CB 1.727 43.784 42.059 -0.003 0.000 1.255 47 L HN 0.725 nan 8.230 nan 0.000 0.404 48 L N 5.453 126.672 121.223 -0.008 0.000 2.278 48 L HA 0.509 4.849 4.340 -0.000 0.000 0.287 48 L C -0.035 176.828 176.870 -0.012 0.000 1.072 48 L CA 0.279 55.111 54.840 -0.012 0.000 0.819 48 L CB 0.780 42.831 42.059 -0.014 0.000 1.176 48 L HN 0.761 nan 8.230 nan 0.000 0.435 49 M N 3.124 122.716 119.600 -0.014 0.000 2.226 49 M HA 0.276 4.756 4.480 -0.000 0.000 0.324 49 M C 0.317 176.605 176.300 -0.020 0.000 1.112 49 M CA 0.422 55.714 55.300 -0.014 0.000 1.176 49 M CB 1.105 33.698 32.600 -0.013 0.000 1.430 49 M HN 0.748 nan 8.290 nan 0.000 0.462 50 S N -0.619 115.070 115.700 -0.019 0.000 2.556 50 S HA 0.300 4.770 4.470 -0.000 0.000 0.271 50 S C -0.935 173.649 174.600 -0.027 0.000 1.135 50 S CA -0.842 57.340 58.200 -0.030 0.000 0.858 50 S CB 1.271 64.457 63.200 -0.022 0.000 1.114 50 S HN 0.706 nan 8.310 nan 0.000 0.468 51 D N 2.108 122.481 120.400 -0.045 0.000 2.395 51 D HA 0.322 4.962 4.640 -0.000 0.000 0.226 51 D C 0.685 176.972 176.300 -0.022 0.000 1.146 51 D CA 0.095 54.074 54.000 -0.035 0.000 0.830 51 D CB 0.497 41.267 40.800 -0.049 0.000 0.958 51 D HN 0.632 nan 8.370 nan 0.000 0.501 52 A N 0.640 123.454 122.820 -0.010 0.000 2.448 52 A HA -0.002 4.317 4.320 -0.000 0.000 0.239 52 A C 1.306 178.940 177.584 0.084 0.000 1.080 52 A CA -0.052 52.022 52.037 0.061 0.000 0.779 52 A CB 0.623 19.672 19.000 0.081 0.000 1.026 52 A HN 0.004 nan 8.150 nan 0.000 0.499 53 D N -0.255 120.227 120.400 0.138 0.000 2.092 53 D HA -0.075 4.565 4.640 -0.000 0.000 0.193 53 D C 0.437 176.773 176.300 0.060 0.000 0.994 53 D CA 1.720 55.776 54.000 0.093 0.000 0.828 53 D CB -0.159 40.698 40.800 0.095 0.000 0.963 53 D HN 0.262 nan 8.370 nan 0.000 0.450 54 V N 0.679 120.632 119.914 0.065 0.000 2.555 54 V HA 0.347 4.466 4.120 -0.000 0.000 0.302 54 V C -0.262 175.859 176.094 0.045 0.000 1.038 54 V CA -0.719 61.608 62.300 0.045 0.000 0.887 54 V CB 2.181 34.026 31.823 0.038 0.000 0.991 54 V HN -0.081 nan 8.190 nan 0.000 0.434 55 K N 3.788 124.207 120.400 0.031 0.000 2.378 55 K HA 0.804 5.124 4.320 -0.000 0.000 0.252 55 K C -1.584 175.028 176.600 0.020 0.000 0.931 55 K CA -0.679 55.623 56.287 0.026 0.000 0.794 55 K CB 2.499 35.010 32.500 0.018 0.000 1.181 55 K HN 0.448 nan 8.250 nan 0.000 0.425 56 L N 1.905 123.140 121.223 0.019 0.000 2.438 56 L HA 0.406 4.746 4.340 -0.000 0.000 0.270 56 L C -1.715 175.163 176.870 0.013 0.000 0.972 56 L CA -0.322 54.527 54.840 0.015 0.000 0.831 56 L CB 1.870 43.939 42.059 0.016 0.000 1.273 56 L HN 0.588 nan 8.230 nan 0.000 0.405 57 D N 3.405 123.810 120.400 0.009 0.000 2.473 57 D HA 0.235 4.875 4.640 -0.000 0.000 0.226 57 D C 0.652 176.956 176.300 0.006 0.000 1.089 57 D CA -0.139 53.865 54.000 0.007 0.000 0.883 57 D CB 1.236 42.039 40.800 0.005 0.000 1.029 57 D HN 0.381 nan 8.370 nan 0.000 0.517 58 V N 2.081 121.999 119.914 0.007 0.000 3.633 58 V HA 0.484 4.604 4.120 -0.000 0.000 0.283 58 V C 1.061 177.157 176.094 0.005 0.000 1.305 58 V CA 0.158 62.462 62.300 0.006 0.000 1.153 58 V CB -0.280 31.548 31.823 0.007 0.000 0.950 58 V HN 0.336 nan 8.190 nan 0.000 0.432 72 P HA -0.155 nan 4.420 nan 0.000 0.216 72 P C 1.142 178.443 177.300 0.001 0.000 1.153 72 P CA 1.183 64.283 63.100 0.001 0.000 0.858 72 P CB 0.480 32.180 31.700 -0.000 0.000 0.789 73 E N -0.287 119.914 120.200 0.000 0.000 2.085 73 E HA -0.158 4.191 4.350 -0.000 0.000 0.194 73 E C 1.808 178.409 176.600 0.001 0.000 0.994 73 E CA 1.245 57.645 56.400 0.000 0.000 0.801 73 E CB -1.123 28.577 29.700 -0.000 0.000 0.743 73 E HN -0.075 nan 8.360 nan 0.000 0.453 74 V N 0.125 120.039 119.914 0.001 0.000 2.343 74 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 74 V C 2.303 178.398 176.094 0.002 0.000 1.051 74 V CA 1.941 64.241 62.300 0.001 0.000 1.036 74 V CB -1.101 30.723 31.823 0.001 0.000 0.654 74 V HN 0.514 nan 8.190 nan 0.000 0.451 75 G N -0.581 108.221 108.800 0.002 0.000 2.418 75 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.217 75 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.217 75 G C 1.718 176.620 174.900 0.004 0.000 1.158 75 G CA 0.882 45.984 45.100 0.003 0.000 0.771 75 G HN 0.419 nan 8.290 nan 0.000 0.545 76 R N 0.490 120.992 120.500 0.003 0.000 2.070 76 R HA -0.050 4.290 4.340 -0.000 0.000 0.233 76 R C 2.540 178.842 176.300 0.002 0.000 1.137 76 R CA 1.719 57.820 56.100 0.002 0.000 0.945 76 R CB -0.297 30.004 30.300 0.001 0.000 0.845 76 R HN 0.253 nan 8.270 nan 0.000 0.430 77 K N -0.141 120.260 120.400 0.002 0.000 2.063 77 K HA -0.124 4.195 4.320 -0.000 0.000 0.208 77 K C 2.067 178.668 176.600 0.002 0.000 1.048 77 K CA 1.554 57.842 56.287 0.002 0.000 0.928 77 K CB -0.175 32.325 32.500 0.001 0.000 0.713 77 K HN 0.270 nan 8.250 nan 0.000 0.442 78 A N 1.204 124.026 122.820 0.003 0.000 1.933 78 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 78 A C 2.322 179.908 177.584 0.004 0.000 1.175 78 A CA 1.902 53.941 52.037 0.003 0.000 0.628 78 A CB -0.683 18.319 19.000 0.004 0.000 0.814 78 A HN 0.352 nan 8.150 nan 0.000 0.444 79 A N -0.467 122.356 122.820 0.005 0.000 1.898 79 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 79 A C 1.937 179.523 177.584 0.004 0.000 1.181 79 A CA 1.510 53.551 52.037 0.006 0.000 0.620 79 A CB -0.426 18.578 19.000 0.007 0.000 0.819 79 A HN 0.451 nan 8.150 nan 0.000 0.442 80 E N 0.672 120.873 120.200 0.003 0.000 2.085 80 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 80 E C 1.422 178.023 176.600 0.002 0.000 0.994 80 E CA 1.494 57.895 56.400 0.002 0.000 0.801 80 E CB -0.482 29.219 29.700 0.001 0.000 0.743 80 E HN 0.564 nan 8.360 nan 0.000 0.453 81 D N 0.232 120.633 120.400 0.002 0.000 2.218 81 D HA -0.099 4.541 4.640 -0.000 0.000 0.204 81 D C 1.226 177.528 176.300 0.003 0.000 0.976 81 D CA 1.164 55.165 54.000 0.002 0.000 0.853 81 D CB -0.010 40.792 40.800 0.002 0.000 0.939 81 D HN 0.145 nan 8.370 nan 0.000 0.481 82 A N 0.697 123.519 122.820 0.004 0.000 2.500 82 A HA 0.045 4.365 4.320 -0.000 0.000 0.267 82 A C 1.784 179.371 177.584 0.005 0.000 1.290 82 A CA -0.209 51.830 52.037 0.005 0.000 0.928 82 A CB -0.203 18.801 19.000 0.006 0.000 1.066 82 A HN 0.198 nan 8.150 nan 0.000 0.516 83 K N -0.014 120.388 120.400 0.004 0.000 2.152 83 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 83 K C 0.492 177.093 176.600 0.003 0.000 1.048 83 K CA 1.751 58.040 56.287 0.003 0.000 0.933 83 K CB -0.265 32.236 32.500 0.002 0.000 0.721 83 K HN 0.211 nan 8.250 nan 0.000 0.447 84 D N 1.330 121.732 120.400 0.003 0.000 2.144 84 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 84 D C 1.742 178.044 176.300 0.003 0.000 0.978 84 D CA 1.234 55.236 54.000 0.002 0.000 0.833 84 D CB -0.038 40.763 40.800 0.002 0.000 0.961 84 D HN 0.378 nan 8.370 nan 0.000 0.470 85 E N 0.412 120.614 120.200 0.004 0.000 2.072 85 E HA -0.034 4.316 4.350 -0.000 0.000 0.191 85 E C 2.260 178.864 176.600 0.006 0.000 0.985 85 E CA 0.360 56.763 56.400 0.005 0.000 0.801 85 E CB -0.123 29.581 29.700 0.006 0.000 0.750 85 E HN 0.300 nan 8.360 nan 0.000 0.452 86 I N 0.825 121.400 120.570 0.007 0.000 2.315 86 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 86 I C 2.492 178.613 176.117 0.007 0.000 1.117 86 I CA 1.184 62.489 61.300 0.009 0.000 1.404 86 I CB -0.170 37.836 38.000 0.010 0.000 1.071 86 I HN 0.149 nan 8.210 nan 0.000 0.419 87 E N 1.230 121.433 120.200 0.004 0.000 2.110 87 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 87 E C 1.984 178.585 176.600 0.001 0.000 0.988 87 E CA 1.372 57.773 56.400 0.002 0.000 0.804 87 E CB 0.076 29.776 29.700 0.001 0.000 0.745 87 E HN 0.484 nan 8.360 nan 0.000 0.458 88 E N 0.137 120.338 120.200 0.002 0.000 2.150 88 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 88 E C 2.157 178.758 176.600 0.002 0.000 0.985 88 E CA 0.745 57.146 56.400 0.001 0.000 0.814 88 E CB 0.051 29.753 29.700 0.002 0.000 0.752 88 E HN 0.335 nan 8.360 nan 0.000 0.466 89 L N 0.346 121.571 121.223 0.005 0.000 2.093 89 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 89 L C 2.174 179.046 176.870 0.003 0.000 1.085 89 L CA 0.907 55.750 54.840 0.006 0.000 0.755 89 L CB -0.233 41.833 42.059 0.012 0.000 0.904 89 L HN 0.207 nan 8.230 nan 0.000 0.435 90 L N -0.927 120.298 121.223 0.003 0.000 2.375 90 L HA 0.032 4.372 4.340 -0.000 0.000 0.215 90 L C 1.422 178.288 176.870 -0.006 0.000 1.108 90 L CA -0.166 54.673 54.840 -0.000 0.000 0.830 90 L CB -0.220 41.841 42.059 0.003 0.000 0.959 90 L HN 0.163 nan 8.230 nan 0.000 0.457 91 R N 0.937 121.433 120.500 -0.006 0.000 2.523 91 R HA 0.079 4.419 4.340 -0.000 0.000 0.281 91 R C 1.078 177.369 176.300 -0.015 0.000 0.969 91 R CA 1.258 57.353 56.100 -0.009 0.000 1.093 91 R CB 0.137 30.433 30.300 -0.007 0.000 0.917 91 R HN 0.333 nan 8.270 nan 0.000 0.408 92 G N 2.040 110.829 108.800 -0.019 0.000 2.254 92 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.225 92 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.225 92 G C 0.078 174.953 174.900 -0.042 0.000 1.003 92 G CA -0.056 45.027 45.100 -0.029 0.000 0.622 92 G HN 0.974 nan 8.290 nan 0.000 0.507 93 A N 0.761 123.560 122.820 -0.036 0.000 2.488 93 A HA 0.512 4.832 4.320 -0.000 0.000 0.249 93 A C 1.118 178.674 177.584 -0.046 0.000 1.083 93 A CA 0.920 52.930 52.037 -0.045 0.000 0.768 93 A CB 0.200 19.184 19.000 -0.025 0.000 1.017 93 A HN 0.299 nan 8.150 nan 0.000 0.496 94 D N 1.219 121.564 120.400 -0.091 0.000 2.249 94 D HA 0.044 4.684 4.640 -0.000 0.000 0.205 94 D C 0.308 176.645 176.300 0.062 0.000 0.962 94 D CA 1.222 55.176 54.000 -0.077 0.000 0.860 94 D CB 0.207 40.786 40.800 -0.369 0.000 0.955 94 D HN 0.633 nan 8.370 nan 0.000 0.505 95 M N 0.849 120.456 119.600 0.012 0.000 2.365 95 M HA 0.256 4.735 4.480 -0.000 0.000 0.287 95 M C -2.279 174.031 176.300 0.017 0.000 1.154 95 M CA -0.449 54.885 55.300 0.056 0.000 0.941 95 M CB 2.966 35.651 32.600 0.141 0.000 1.704 95 M HN -0.411 nan 8.290 nan 0.000 0.479 96 V N 4.663 124.556 119.914 -0.036 0.000 2.577 96 V HA 0.534 4.654 4.120 -0.000 0.000 0.303 96 V C -1.136 174.916 176.094 -0.070 0.000 1.042 96 V CA -0.509 61.794 62.300 0.004 0.000 0.872 96 V CB 1.893 33.717 31.823 0.001 0.000 0.998 96 V HN 0.709 nan 8.190 nan 0.000 0.423 97 F N 3.470 123.425 119.950 0.009 0.000 2.399 97 F HA 0.705 5.232 4.527 -0.000 0.000 0.334 97 F C 0.166 175.978 175.800 0.020 0.000 1.097 97 F CA -0.563 57.447 58.000 0.017 0.000 1.076 97 F CB 1.913 40.927 39.000 0.022 0.000 1.162 97 F HN 0.174 nan 8.300 nan 0.000 0.495 98 V N 2.020 122.047 119.914 0.189 0.000 2.577 98 V HA 0.613 4.733 4.120 -0.000 0.000 0.303 98 V C -0.407 175.757 176.094 0.116 0.000 1.042 98 V CA -0.549 61.823 62.300 0.120 0.000 0.872 98 V CB 1.840 33.700 31.823 0.060 0.000 0.998 98 V HN 0.812 nan 8.190 nan 0.000 0.423 99 T N 2.717 117.331 114.554 0.099 0.000 2.923 99 T HA 0.655 5.004 4.350 -0.000 0.000 0.311 99 T C 0.331 175.061 174.700 0.050 0.000 1.183 99 T CA 0.464 62.608 62.100 0.074 0.000 1.020 99 T CB 1.948 70.864 68.868 0.080 0.000 1.165 99 T HN 0.863 nan 8.240 nan 0.000 0.482 100 A N 2.309 125.150 122.820 0.034 0.000 2.387 100 A HA 0.671 4.991 4.320 -0.000 0.000 0.234 100 A C 1.466 179.059 177.584 0.016 0.000 1.253 100 A CA 0.854 52.904 52.037 0.022 0.000 0.894 100 A CB -1.100 17.909 19.000 0.015 0.000 0.963 100 A HN 1.864 nan 8.150 nan 0.000 0.508 101 G N 0.190 109.002 108.800 0.020 0.000 2.566 101 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.280 101 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.280 101 G C -0.266 174.639 174.900 0.007 0.000 1.225 101 G CA 0.178 45.287 45.100 0.014 0.000 0.966 101 G HN 0.464 nan 8.290 nan 0.000 0.560 102 E N 1.558 121.762 120.200 0.007 0.000 2.349 102 E HA 0.523 4.873 4.350 -0.000 0.000 0.262 102 E C 0.841 177.441 176.600 -0.000 0.000 1.088 102 E CA 0.614 57.019 56.400 0.008 0.000 0.899 102 E CB 0.635 30.348 29.700 0.022 0.000 1.044 102 E HN 2.276 nan 8.360 nan 0.000 0.420 103 G N 0.376 109.177 108.800 0.002 0.000 2.757 103 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.686 103 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.686 103 G C 0.379 175.278 174.900 -0.002 0.000 1.452 103 G CA -0.443 44.656 45.100 -0.002 0.000 0.922 103 G HN 0.671 nan 8.290 nan 0.000 0.588 104 G N -0.195 108.604 108.800 -0.001 0.000 2.783 104 G HA2 0.986 4.946 3.960 -0.000 0.000 0.182 104 G HA3 0.986 4.946 3.960 -0.000 0.000 0.182 104 G C 1.212 176.112 174.900 -0.001 0.000 1.516 104 G CA 1.116 46.215 45.100 -0.001 0.000 1.079 104 G HN 2.791 nan 8.290 nan 0.000 0.573 105 G N -2.316 106.484 108.800 -0.000 0.000 2.526 105 G HA2 0.138 4.097 3.960 -0.000 0.000 0.250 105 G HA3 0.138 4.097 3.960 -0.000 0.000 0.250 105 G C 1.082 175.983 174.900 0.001 0.000 1.289 105 G CA 0.791 45.891 45.100 0.000 0.000 0.947 105 G HN 1.644 nan 8.290 nan 0.000 0.517 106 T N -1.500 113.054 114.554 0.001 0.000 2.881 106 T HA 0.110 4.460 4.350 -0.000 0.000 0.270 106 T C 2.604 177.307 174.700 0.004 0.000 1.068 106 T CA 2.260 64.362 62.100 0.002 0.000 1.131 106 T CB -0.691 68.178 68.868 0.002 0.000 0.871 106 T HN 2.010 nan 8.240 nan 0.000 0.479 107 G N 2.112 110.915 108.800 0.005 0.000 2.469 107 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 107 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 107 G C 1.876 176.781 174.900 0.008 0.000 1.136 107 G CA 1.715 46.819 45.100 0.008 0.000 0.759 107 G HN 0.694 nan 8.290 nan 0.000 0.562 108 T N -1.169 113.388 114.554 0.005 0.000 2.881 108 T HA 0.066 4.416 4.350 -0.000 0.000 0.270 108 T C 2.375 177.077 174.700 0.003 0.000 1.068 108 T CA 1.504 63.607 62.100 0.004 0.000 1.131 108 T CB -0.359 68.509 68.868 0.001 0.000 0.871 108 T HN 0.251 nan 8.240 nan 0.000 0.479 109 G N 0.913 109.715 108.800 0.003 0.000 2.430 109 G HA2 0.239 4.199 3.960 -0.000 0.000 0.216 109 G HA3 0.239 4.199 3.960 -0.000 0.000 0.216 109 G C 1.636 176.539 174.900 0.004 0.000 1.146 109 G CA 0.410 45.511 45.100 0.003 0.000 0.793 109 G HN 0.608 nan 8.290 nan 0.000 0.537 110 G N 0.972 109.776 108.800 0.006 0.000 2.430 110 G HA2 0.160 4.120 3.960 -0.000 0.000 0.216 110 G HA3 0.160 4.120 3.960 -0.000 0.000 0.216 110 G C 1.988 176.894 174.900 0.011 0.000 1.146 110 G CA 1.329 46.434 45.100 0.008 0.000 0.793 110 G HN 0.542 nan 8.290 nan 0.000 0.537 111 A N 1.841 124.669 122.820 0.012 0.000 1.883 111 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 111 A C 0.728 178.319 177.584 0.011 0.000 1.186 111 A CA 1.958 54.005 52.037 0.016 0.000 0.624 111 A CB -1.232 17.779 19.000 0.019 0.000 0.822 111 A HN 0.359 nan 8.150 nan 0.000 0.444 112 P HA -0.121 nan 4.420 nan 0.000 0.216 112 P C 1.581 178.882 177.300 0.001 0.000 1.150 112 P CA 1.443 64.544 63.100 0.002 0.000 0.843 112 P CB -0.162 31.537 31.700 -0.001 0.000 0.787 113 V N -0.602 119.314 119.914 0.003 0.000 2.295 113 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 113 V C 2.459 178.555 176.094 0.004 0.000 1.049 113 V CA 1.770 64.072 62.300 0.003 0.000 1.024 113 V CB -1.300 30.525 31.823 0.004 0.000 0.648 113 V HN -0.023 nan 8.190 nan 0.000 0.447 114 V N 0.395 120.313 119.914 0.008 0.000 2.343 114 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 114 V C 2.738 178.836 176.094 0.007 0.000 1.051 114 V CA 2.019 64.325 62.300 0.011 0.000 1.036 114 V CB -1.209 30.625 31.823 0.020 0.000 0.654 114 V HN 0.552 nan 8.190 nan 0.000 0.451 115 A N 0.993 123.815 122.820 0.004 0.000 1.883 115 A HA -0.230 4.089 4.320 -0.000 0.000 0.217 115 A C 2.535 180.113 177.584 -0.010 0.000 1.186 115 A CA 2.529 54.563 52.037 -0.005 0.000 0.624 115 A CB -0.894 18.102 19.000 -0.008 0.000 0.822 115 A HN 0.680 nan 8.150 nan 0.000 0.444 116 S N -0.014 115.682 115.700 -0.007 0.000 2.399 116 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 116 S C 1.815 176.410 174.600 -0.007 0.000 1.022 116 S CA 1.396 59.590 58.200 -0.009 0.000 0.983 116 S CB -0.698 62.498 63.200 -0.007 0.000 0.803 116 S HN 0.477 nan 8.310 nan 0.000 0.480 117 I N 2.334 122.901 120.570 -0.004 0.000 2.202 117 I HA -0.117 4.052 4.170 -0.000 0.000 0.242 117 I C 3.050 179.164 176.117 -0.004 0.000 1.091 117 I CA 1.036 62.334 61.300 -0.003 0.000 1.368 117 I CB -0.686 37.314 38.000 0.000 0.000 1.058 117 I HN 0.375 nan 8.210 nan 0.000 0.410 118 A N 0.679 123.496 122.820 -0.005 0.000 1.917 118 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 118 A C 2.406 179.983 177.584 -0.011 0.000 1.182 118 A CA 2.221 54.254 52.037 -0.007 0.000 0.633 118 A CB -0.634 18.360 19.000 -0.009 0.000 0.819 118 A HN 0.372 nan 8.150 nan 0.000 0.448 119 R N -0.859 119.632 120.500 -0.015 0.000 2.080 119 R HA -0.033 4.306 4.340 -0.000 0.000 0.222 119 R C 2.162 178.454 176.300 -0.013 0.000 1.107 119 R CA 1.383 57.472 56.100 -0.018 0.000 0.980 119 R CB -0.178 30.109 30.300 -0.022 0.000 0.879 119 R HN 0.320 nan 8.270 nan 0.000 0.439 120 K N 0.774 121.167 120.400 -0.011 0.000 2.152 120 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 120 K C 1.630 178.225 176.600 -0.008 0.000 1.048 120 K CA 1.395 57.677 56.287 -0.009 0.000 0.933 120 K CB -0.310 32.186 32.500 -0.007 0.000 0.721 120 K HN 0.249 nan 8.250 nan 0.000 0.447 121 L N -1.321 119.897 121.223 -0.007 0.000 2.376 121 L HA 0.028 4.367 4.340 -0.000 0.000 0.219 121 L C 1.377 178.243 176.870 -0.006 0.000 1.133 121 L CA 0.845 55.681 54.840 -0.006 0.000 0.816 121 L CB -0.201 41.854 42.059 -0.006 0.000 0.933 121 L HN 0.649 nan 8.230 nan 0.000 0.449 122 G N -0.870 107.926 108.800 -0.006 0.000 2.179 122 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 122 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 122 G C 0.401 175.304 174.900 0.005 0.000 0.990 122 G CA -0.089 45.009 45.100 -0.003 0.000 0.646 122 G HN 0.490 nan 8.290 nan 0.000 0.517 123 A N 0.261 123.083 122.820 0.003 0.000 2.445 123 A HA 0.648 4.967 4.320 -0.000 0.000 0.242 123 A C 0.593 178.180 177.584 0.005 0.000 1.075 123 A CA 0.214 52.260 52.037 0.015 0.000 0.777 123 A CB 0.558 19.559 19.000 0.001 0.000 1.013 123 A HN 1.593 nan 8.150 nan 0.000 0.493 124 L N 2.533 123.777 121.223 0.035 0.000 2.500 124 L HA 0.295 4.635 4.340 -0.000 0.000 0.272 124 L C 0.131 176.950 176.870 -0.086 0.000 1.149 124 L CA 1.176 56.002 54.840 -0.024 0.000 0.897 124 L CB 0.077 42.134 42.059 -0.003 0.000 1.178 124 L HN 0.601 nan 8.230 nan 0.000 0.473 125 T N 5.224 119.713 114.554 -0.109 0.000 2.772 125 T HA 0.539 4.889 4.350 -0.000 0.000 0.288 125 T C -0.546 174.045 174.700 -0.183 0.000 0.994 125 T CA -0.402 61.620 62.100 -0.129 0.000 0.951 125 T CB 1.098 69.922 68.868 -0.072 0.000 0.933 125 T HN 0.342 nan 8.240 nan 0.000 0.447 126 V N 3.212 122.948 119.914 -0.296 0.000 2.376 126 V HA 0.629 4.749 4.120 -0.000 0.000 0.287 126 V C 0.766 176.770 176.094 -0.150 0.000 1.015 126 V CA -0.896 61.208 62.300 -0.328 0.000 0.834 126 V CB 1.596 32.975 31.823 -0.740 0.000 1.001 126 V HN 1.005 nan 8.190 nan 0.000 0.428 127 G N 3.500 112.271 108.800 -0.048 0.000 2.444 127 G HA2 0.552 4.511 3.960 -0.000 0.000 0.268 127 G HA3 0.552 4.511 3.960 -0.000 0.000 0.268 127 G C -0.763 174.180 174.900 0.072 0.000 1.203 127 G CA -0.289 44.826 45.100 0.025 0.000 0.835 127 G HN 0.564 nan 8.290 nan 0.000 0.543 128 V N 1.936 121.914 119.914 0.107 0.000 2.487 128 V HA 0.601 4.720 4.120 -0.000 0.000 0.298 128 V C -0.352 175.775 176.094 0.055 0.000 1.028 128 V CA -0.785 61.574 62.300 0.098 0.000 0.860 128 V CB 1.307 33.212 31.823 0.137 0.000 0.991 128 V HN 0.606 nan 8.190 nan 0.000 0.427 129 V N 4.486 124.418 119.914 0.030 0.000 2.925 129 V HA 0.829 4.949 4.120 -0.000 0.000 0.311 129 V C -0.103 175.986 176.094 -0.009 0.000 1.104 129 V CA -0.085 62.220 62.300 0.009 0.000 0.954 129 V CB 2.976 34.800 31.823 0.002 0.000 1.022 129 V HN 1.055 nan 8.190 nan 0.000 0.427 130 T N 3.565 118.105 114.554 -0.023 0.000 2.855 130 T HA 0.661 5.011 4.350 -0.000 0.000 0.281 130 T C -0.477 174.180 174.700 -0.071 0.000 1.007 130 T CA -0.805 61.262 62.100 -0.054 0.000 1.009 130 T CB 1.378 70.211 68.868 -0.057 0.000 0.983 130 T HN 0.710 nan 8.240 nan 0.000 0.455 131 R N 2.857 123.294 120.500 -0.106 0.000 2.255 131 R HA 0.427 4.767 4.340 -0.000 0.000 0.326 131 R C -2.428 173.760 176.300 -0.187 0.000 0.986 131 R CA -2.052 53.979 56.100 -0.115 0.000 0.847 131 R CB 1.024 31.261 30.300 -0.105 0.000 1.111 131 R HN 0.531 nan 8.270 nan 0.000 0.452 132 P HA -0.023 nan 4.420 nan 0.000 0.272 132 P C -0.457 176.680 177.300 -0.272 0.000 1.240 132 P CA -0.102 62.888 63.100 -0.182 0.000 0.791 132 P CB 0.461 32.121 31.700 -0.066 0.000 0.978 133 F N -0.116 119.644 119.950 -0.316 0.000 2.553 133 F HA -0.027 4.499 4.527 -0.000 0.000 0.356 133 F C 2.236 177.763 175.800 -0.454 0.000 1.142 133 F CA 0.672 58.356 58.000 -0.527 0.000 1.322 133 F CB -0.317 37.913 39.000 -1.282 0.000 1.126 133 F HN 0.250 nan 8.300 nan 0.000 0.599 134 S N 2.067 117.719 115.700 -0.080 0.000 2.399 134 S HA -0.225 4.245 4.470 -0.000 0.000 0.231 134 S C 1.799 176.408 174.600 0.016 0.000 1.022 134 S CA 1.331 59.520 58.200 -0.019 0.000 0.983 134 S CB -0.540 62.684 63.200 0.041 0.000 0.803 134 S HN 0.681 nan 8.310 nan 0.000 0.480 135 F N 2.071 122.091 119.950 0.116 0.000 2.494 135 F HA 0.114 4.641 4.527 -0.000 0.000 0.298 135 F C 1.497 177.348 175.800 0.084 0.000 1.106 135 F CA 0.402 58.438 58.000 0.060 0.000 1.452 135 F CB -0.907 38.084 39.000 -0.015 0.000 1.085 135 F HN 0.163 nan 8.300 nan 0.000 0.569 136 E N 0.910 121.090 120.200 -0.033 0.000 2.427 136 E HA 0.240 4.589 4.350 -0.000 0.000 0.196 136 E C 1.660 178.317 176.600 0.095 0.000 1.028 136 E CA 0.353 56.813 56.400 0.100 0.000 0.864 136 E CB -0.351 29.363 29.700 0.023 0.000 0.813 136 E HN 0.599 nan 8.360 nan 0.000 0.514 137 G N 1.756 110.597 108.800 0.068 0.000 2.593 137 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.237 137 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.237 137 G C -0.432 174.486 174.900 0.030 0.000 1.312 137 G CA -0.111 45.021 45.100 0.054 0.000 0.896 137 G HN 0.138 nan 8.290 nan 0.000 0.574 138 K N -0.216 120.200 120.400 0.027 0.000 2.561 138 K HA 0.443 4.762 4.320 -0.000 0.000 0.254 138 K C -0.045 176.565 176.600 0.016 0.000 0.942 138 K CA -0.908 55.388 56.287 0.015 0.000 0.818 138 K CB 1.332 33.839 32.500 0.011 0.000 1.306 138 K HN 0.616 nan 8.250 nan 0.000 0.435 144 A N 1.243 124.058 122.820 -0.008 0.000 1.873 144 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 144 A C 1.789 179.365 177.584 -0.014 0.000 1.193 144 A CA 2.217 54.247 52.037 -0.011 0.000 0.629 144 A CB -0.784 18.207 19.000 -0.015 0.000 0.826 144 A HN 0.551 nan 8.150 nan 0.000 0.447 145 E N 0.562 120.754 120.200 -0.014 0.000 2.085 145 E HA -0.189 4.160 4.350 -0.000 0.000 0.194 145 E C 1.665 178.258 176.600 -0.013 0.000 0.994 145 E CA 1.885 58.276 56.400 -0.015 0.000 0.801 145 E CB -0.406 29.285 29.700 -0.015 0.000 0.743 145 E HN 0.685 nan 8.360 nan 0.000 0.453 146 N N -0.559 118.135 118.700 -0.011 0.000 2.223 146 N HA -0.067 4.673 4.740 -0.000 0.000 0.185 146 N C 1.668 177.173 175.510 -0.008 0.000 1.016 146 N CA 1.301 54.346 53.050 -0.009 0.000 0.863 146 N CB -0.613 37.870 38.487 -0.007 0.000 0.983 146 N HN 0.295 nan 8.380 nan 0.000 0.429 147 G N 0.563 109.358 108.800 -0.008 0.000 2.403 147 G HA2 -0.106 3.853 3.960 -0.000 0.000 0.216 147 G HA3 -0.106 3.853 3.960 -0.000 0.000 0.216 147 G C 1.469 176.365 174.900 -0.007 0.000 1.154 147 G CA 0.278 45.375 45.100 -0.006 0.000 0.784 147 G HN 0.228 nan 8.290 nan 0.000 0.538 148 I N 1.309 121.873 120.570 -0.010 0.000 2.179 148 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 148 I C 3.312 179.422 176.117 -0.012 0.000 1.088 148 I CA 1.001 62.294 61.300 -0.011 0.000 1.357 148 I CB -0.260 37.731 38.000 -0.016 0.000 1.051 148 I HN 0.240 nan 8.210 nan 0.000 0.409 149 A N 0.831 123.643 122.820 -0.013 0.000 1.883 149 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 149 A C 2.534 180.111 177.584 -0.012 0.000 1.186 149 A CA 2.080 54.108 52.037 -0.014 0.000 0.624 149 A CB -0.930 18.061 19.000 -0.014 0.000 0.822 149 A HN 0.448 nan 8.150 nan 0.000 0.444 150 A N -0.907 121.907 122.820 -0.010 0.000 1.933 150 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 150 A C 2.117 179.696 177.584 -0.008 0.000 1.175 150 A CA 1.725 53.757 52.037 -0.008 0.000 0.628 150 A CB -0.538 18.458 19.000 -0.006 0.000 0.814 150 A HN 0.617 nan 8.150 nan 0.000 0.444 151 L N -0.231 120.989 121.223 -0.007 0.000 2.093 151 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 151 L C 2.387 179.252 176.870 -0.010 0.000 1.085 151 L CA 2.070 56.906 54.840 -0.005 0.000 0.755 151 L CB -0.674 41.384 42.059 -0.001 0.000 0.904 151 L HN 0.467 nan 8.230 nan 0.000 0.435 152 R N -0.282 120.211 120.500 -0.011 0.000 2.083 152 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 152 R C 2.087 178.377 176.300 -0.016 0.000 1.137 152 R CA 1.940 58.031 56.100 -0.014 0.000 0.951 152 R CB -0.192 30.099 30.300 -0.015 0.000 0.851 152 R HN 0.499 nan 8.270 nan 0.000 0.434 153 E N -0.544 119.648 120.200 -0.014 0.000 2.204 153 E HA -0.103 4.246 4.350 -0.000 0.000 0.195 153 E C 1.628 178.219 176.600 -0.015 0.000 0.990 153 E CA 1.227 57.619 56.400 -0.014 0.000 0.821 153 E CB 0.138 29.830 29.700 -0.012 0.000 0.750 153 E HN 0.229 nan 8.360 nan 0.000 0.477 154 S N -0.481 115.210 115.700 -0.014 0.000 2.524 154 S HA 0.064 4.533 4.470 -0.000 0.000 0.216 154 S C 0.401 174.989 174.600 -0.021 0.000 0.987 154 S CA -0.203 57.988 58.200 -0.015 0.000 0.909 154 S CB 0.353 63.547 63.200 -0.011 0.000 0.781 154 S HN 0.201 nan 8.310 nan 0.000 0.521 155 C N 1.399 120.683 119.300 -0.026 0.000 2.401 155 C HA 0.404 4.864 4.460 -0.000 0.000 0.356 155 C C 1.521 176.485 174.990 -0.044 0.000 1.192 155 C CA -0.962 58.033 59.018 -0.039 0.000 2.028 155 C CB 1.264 28.980 27.740 -0.040 0.000 2.344 155 C HN 0.425 nan 8.230 nan 0.000 0.525 156 D N 0.453 120.817 120.400 -0.060 0.000 2.091 156 D HA -0.019 4.620 4.640 -0.000 0.000 0.199 156 D C 0.373 176.637 176.300 -0.060 0.000 0.980 156 D CA 1.550 55.513 54.000 -0.062 0.000 0.831 156 D CB 0.149 40.900 40.800 -0.082 0.000 0.987 156 D HN 0.547 nan 8.370 nan 0.000 0.460 157 T N 0.684 115.193 114.554 -0.074 0.000 2.861 157 T HA 0.441 4.791 4.350 -0.000 0.000 0.287 157 T C -0.849 173.822 174.700 -0.048 0.000 1.003 157 T CA -0.584 61.481 62.100 -0.058 0.000 0.977 157 T CB 2.371 71.198 68.868 -0.068 0.000 0.996 157 T HN -0.139 nan 8.240 nan 0.000 0.448 158 L N 4.657 125.866 121.223 -0.023 0.000 2.316 158 L HA 0.604 4.943 4.340 -0.000 0.000 0.280 158 L C -0.920 175.953 176.870 0.006 0.000 1.006 158 L CA -0.546 54.289 54.840 -0.008 0.000 0.836 158 L CB 0.388 42.441 42.059 -0.008 0.000 1.221 158 L HN 0.636 nan 8.230 nan 0.000 0.418 159 I N 5.850 126.435 120.570 0.025 0.000 2.396 159 I HA 0.238 4.408 4.170 -0.000 0.000 0.289 159 I C -0.384 175.748 176.117 0.024 0.000 1.056 159 I CA -0.381 60.940 61.300 0.035 0.000 1.365 159 I CB 1.045 39.087 38.000 0.070 0.000 1.407 159 I HN 0.275 nan 8.210 nan 0.000 0.509 160 V N 8.213 128.133 119.914 0.009 0.000 2.398 160 V HA 0.397 4.517 4.120 -0.000 0.000 0.286 160 V C 0.101 176.187 176.094 -0.013 0.000 1.026 160 V CA -0.456 61.841 62.300 -0.005 0.000 0.868 160 V CB 1.683 33.499 31.823 -0.013 0.000 0.982 160 V HN 0.470 nan 8.190 nan 0.000 0.443 161 I N 7.669 128.223 120.570 -0.027 0.000 2.359 161 I HA 0.344 4.514 4.170 -0.000 0.000 0.284 161 I C -2.368 173.697 176.117 -0.087 0.000 1.018 161 I CA -1.848 59.426 61.300 -0.045 0.000 1.173 161 I CB 2.214 40.191 38.000 -0.038 0.000 1.326 161 I HN 0.436 nan 8.210 nan 0.000 0.462 162 P HA 0.226 nan 4.420 nan 0.000 0.283 162 P C -0.194 176.983 177.300 -0.204 0.000 1.412 162 P CA -0.343 62.680 63.100 -0.128 0.000 0.912 162 P CB 0.807 32.458 31.700 -0.080 0.000 1.132 163 N N 2.366 120.842 118.700 -0.375 0.000 2.205 163 N HA -0.145 4.594 4.740 -0.000 0.000 0.186 163 N C 1.000 176.147 175.510 -0.606 0.000 1.015 163 N CA 1.193 53.823 53.050 -0.701 0.000 0.862 163 N CB -0.404 37.257 38.487 -1.378 0.000 0.986 163 N HN 0.389 nan 8.380 nan 0.000 0.429 164 D N 0.600 120.796 120.400 -0.341 0.000 2.190 164 D HA -0.134 4.506 4.640 -0.000 0.000 0.200 164 D C 1.691 178.020 176.300 0.047 0.000 0.992 164 D CA 0.740 54.732 54.000 -0.013 0.000 0.854 164 D CB -0.011 40.787 40.800 -0.003 0.000 0.936 164 D HN 0.164 nan 8.370 nan 0.000 0.462 165 R N 0.230 120.721 120.500 -0.014 0.000 2.285 165 R HA 0.028 4.368 4.340 -0.000 0.000 0.213 165 R C 2.309 178.638 176.300 0.050 0.000 1.068 165 R CA 0.042 56.152 56.100 0.017 0.000 1.004 165 R CB -0.583 29.714 30.300 -0.005 0.000 0.873 165 R HN 0.355 nan 8.270 nan 0.000 0.467 166 L N 0.348 121.616 121.223 0.076 0.000 2.275 166 L HA -0.061 4.279 4.340 -0.000 0.000 0.215 166 L C 1.123 178.084 176.870 0.151 0.000 1.119 166 L CA 0.802 55.719 54.840 0.129 0.000 0.790 166 L CB -0.309 41.872 42.059 0.203 0.000 0.919 166 L HN 0.019 nan 8.230 nan 0.000 0.443 175 S N 4.154 119.791 115.700 -0.105 0.000 2.645 175 S HA 0.566 5.035 4.470 -0.000 0.000 0.266 175 S C 0.860 175.329 174.600 -0.217 0.000 1.258 175 S CA -0.350 57.769 58.200 -0.135 0.000 0.990 175 S CB 1.497 64.647 63.200 -0.084 0.000 0.967 175 S HN 0.778 nan 8.310 nan 0.000 0.556 176 L N 0.698 121.759 121.223 -0.270 0.000 2.083 176 L HA -0.068 4.271 4.340 -0.000 0.000 0.209 176 L C 2.404 179.092 176.870 -0.302 0.000 1.083 176 L CA 1.831 56.412 54.840 -0.430 0.000 0.752 176 L CB -0.918 40.926 42.059 -0.358 0.000 0.899 176 L HN 0.843 nan 8.230 nan 0.000 0.433 177 M N -2.816 116.749 119.600 -0.058 0.000 2.349 177 M HA -0.049 4.431 4.480 -0.000 0.000 0.266 177 M C 1.548 177.885 176.300 0.062 0.000 1.076 177 M CA 1.159 56.520 55.300 0.103 0.000 1.126 177 M CB -1.537 31.129 32.600 0.110 0.000 1.392 177 M HN 0.135 nan 8.290 nan 0.000 0.440 178 D N 1.774 122.164 120.400 -0.017 0.000 2.117 178 D HA -0.028 4.612 4.640 -0.000 0.000 0.197 178 D C 2.232 178.535 176.300 0.005 0.000 0.987 178 D CA 1.949 55.948 54.000 -0.002 0.000 0.829 178 D CB -0.069 40.715 40.800 -0.027 0.000 0.961 178 D HN 0.468 nan 8.370 nan 0.000 0.460 179 A N 0.427 123.180 122.820 -0.111 0.000 1.858 179 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 179 A C 2.224 179.867 177.584 0.099 0.000 1.190 179 A CA 1.102 53.064 52.037 -0.125 0.000 0.617 179 A CB -1.179 17.472 19.000 -0.582 0.000 0.827 179 A HN 0.209 nan 8.150 nan 0.000 0.443 180 F N -0.304 119.725 119.950 0.132 0.000 2.134 180 F HA -0.188 4.338 4.527 -0.001 0.000 0.299 180 F C 2.758 178.648 175.800 0.149 0.000 1.097 180 F CA 1.352 59.472 58.000 0.200 0.000 1.264 180 F CB -0.159 38.921 39.000 0.132 0.000 1.001 180 F HN 0.128 nan 8.300 nan 0.000 0.479 181 R N -0.415 120.253 120.500 0.281 0.000 2.075 181 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 181 R C 2.468 178.856 176.300 0.146 0.000 1.126 181 R CA 1.377 57.580 56.100 0.171 0.000 0.963 181 R CB -0.748 29.622 30.300 0.116 0.000 0.858 181 R HN 0.183 nan 8.270 nan 0.000 0.435 182 S N 0.760 116.552 115.700 0.152 0.000 2.368 182 S HA -0.152 4.317 4.470 -0.000 0.000 0.225 182 S C 2.102 176.790 174.600 0.147 0.000 1.030 182 S CA 1.249 59.529 58.200 0.133 0.000 0.999 182 S CB -0.093 63.187 63.200 0.133 0.000 0.844 182 S HN 0.421 nan 8.310 nan 0.000 0.459 183 A N 1.478 124.429 122.820 0.219 0.000 1.902 183 A HA -0.102 4.217 4.320 -0.000 0.000 0.217 183 A C 1.936 179.587 177.584 0.112 0.000 1.181 183 A CA 1.886 54.022 52.037 0.165 0.000 0.623 183 A CB -0.997 18.156 19.000 0.255 0.000 0.818 183 A HN 0.575 nan 8.150 nan 0.000 0.443 184 D N -0.203 120.275 120.400 0.130 0.000 2.123 184 D HA -0.144 4.496 4.640 -0.000 0.000 0.196 184 D C 1.934 178.266 176.300 0.053 0.000 0.992 184 D CA 1.483 55.531 54.000 0.080 0.000 0.833 184 D CB -0.418 40.428 40.800 0.076 0.000 0.954 184 D HN 0.649 nan 8.370 nan 0.000 0.455 185 E N 0.152 120.388 120.200 0.060 0.000 2.058 185 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 185 E C 2.366 178.985 176.600 0.031 0.000 0.997 185 E CA 1.450 57.874 56.400 0.041 0.000 0.801 185 E CB -0.011 29.716 29.700 0.045 0.000 0.746 185 E HN 0.290 nan 8.360 nan 0.000 0.450 186 V N -0.188 119.747 119.914 0.036 0.000 2.453 186 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 186 V C 2.301 178.405 176.094 0.017 0.000 1.048 186 V CA 1.166 63.480 62.300 0.024 0.000 1.049 186 V CB -0.636 31.200 31.823 0.021 0.000 0.672 186 V HN 0.119 nan 8.190 nan 0.000 0.457 187 L N 0.483 121.717 121.223 0.019 0.000 1.971 187 L HA -0.137 4.203 4.340 -0.000 0.000 0.215 187 L C 2.368 179.242 176.870 0.006 0.000 1.072 187 L CA 2.687 57.535 54.840 0.014 0.000 0.758 187 L CB -0.967 41.103 42.059 0.018 0.000 0.889 187 L HN 0.461 nan 8.230 nan 0.000 0.433 188 L N 0.131 121.356 121.223 0.003 0.000 1.990 188 L HA -0.306 4.034 4.340 -0.000 0.000 0.213 188 L C 2.299 179.155 176.870 -0.023 0.000 1.072 188 L CA 2.442 57.276 54.840 -0.011 0.000 0.755 188 L CB -1.396 40.660 42.059 -0.006 0.000 0.889 188 L HN 0.585 nan 8.230 nan 0.000 0.432 189 N N -0.439 118.256 118.700 -0.009 0.000 2.205 189 N HA -0.174 4.565 4.740 -0.000 0.000 0.186 189 N C 1.832 177.336 175.510 -0.011 0.000 1.015 189 N CA 1.098 54.142 53.050 -0.010 0.000 0.862 189 N CB -0.266 38.223 38.487 0.004 0.000 0.986 189 N HN 0.607 nan 8.380 nan 0.000 0.429 190 G N 0.461 109.262 108.800 0.002 0.000 2.517 190 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.222 190 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.222 190 G C 1.517 176.420 174.900 0.005 0.000 1.109 190 G CA 1.084 46.203 45.100 0.031 0.000 0.746 190 G HN 0.269 nan 8.290 nan 0.000 0.576 191 V N -0.552 119.282 119.914 -0.134 0.000 2.627 191 V HA -0.002 4.118 4.120 -0.000 0.000 0.239 191 V C 2.489 178.400 176.094 -0.305 0.000 1.077 191 V CA 1.524 63.560 62.300 -0.440 0.000 1.103 191 V CB -0.294 31.237 31.823 -0.487 0.000 0.802 191 V HN 0.427 nan 8.190 nan 0.000 0.482 192 Q N 0.745 120.452 119.800 -0.155 0.000 2.124 192 Q HA -0.129 4.210 4.340 -0.000 0.000 0.202 192 Q C 2.163 178.132 176.000 -0.052 0.000 0.977 192 Q CA 2.044 57.792 55.803 -0.092 0.000 0.850 192 Q CB -0.494 28.217 28.738 -0.044 0.000 0.901 192 Q HN 0.627 nan 8.270 nan 0.000 0.429 193 G N 1.138 109.920 108.800 -0.031 0.000 2.476 193 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 193 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 193 G C 1.367 176.271 174.900 0.006 0.000 1.164 193 G CA 1.166 46.261 45.100 -0.009 0.000 0.768 193 G HN 0.387 nan 8.290 nan 0.000 0.560 194 I N 1.138 121.732 120.570 0.040 0.000 2.193 194 I HA -0.120 4.050 4.170 -0.000 0.000 0.240 194 I C 3.268 179.443 176.117 0.097 0.000 1.084 194 I CA 1.694 63.058 61.300 0.107 0.000 1.365 194 I CB -0.676 37.483 38.000 0.265 0.000 1.064 194 I HN 0.323 nan 8.210 nan 0.000 0.410 195 T N -1.749 112.829 114.554 0.040 0.000 2.746 195 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 195 T C 1.570 176.276 174.700 0.010 0.000 1.039 195 T CA 1.617 63.733 62.100 0.027 0.000 1.142 195 T CB -0.533 68.281 68.868 -0.090 0.000 0.866 195 T HN 0.161 nan 8.240 nan 0.000 0.444 196 D N 1.187 121.579 120.400 -0.012 0.000 2.123 196 D HA -0.028 4.612 4.640 -0.000 0.000 0.196 196 D C 1.986 178.282 176.300 -0.008 0.000 0.992 196 D CA 0.620 54.612 54.000 -0.013 0.000 0.833 196 D CB -0.604 40.184 40.800 -0.019 0.000 0.954 196 D HN 0.276 nan 8.370 nan 0.000 0.455 197 L N 0.515 121.735 121.223 -0.005 0.000 2.081 197 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 197 L C 1.954 178.834 176.870 0.016 0.000 1.080 197 L CA 1.489 56.321 54.840 -0.013 0.000 0.754 197 L CB -0.306 41.744 42.059 -0.015 0.000 0.893 197 L HN 0.055 nan 8.230 nan 0.000 0.433 198 I N -1.718 118.881 120.570 0.048 0.000 2.585 198 I HA -0.140 4.030 4.170 -0.000 0.000 0.254 198 I C 2.142 178.278 176.117 0.031 0.000 1.129 198 I CA 1.265 62.608 61.300 0.072 0.000 1.455 198 I CB -0.412 37.669 38.000 0.134 0.000 1.111 198 I HN 0.407 nan 8.210 nan 0.000 0.433 199 T N -3.450 111.111 114.554 0.010 0.000 3.040 199 T HA 0.099 4.449 4.350 -0.000 0.000 0.252 199 T C 0.829 175.524 174.700 -0.008 0.000 1.064 199 T CA 0.192 62.286 62.100 -0.010 0.000 1.110 199 T CB -0.179 68.673 68.868 -0.027 0.000 0.921 199 T HN 0.010 nan 8.240 nan 0.000 0.480 200 T N 4.298 118.849 114.554 -0.005 0.000 2.772 200 T HA 0.545 4.895 4.350 -0.000 0.000 0.288 200 T C -2.867 171.831 174.700 -0.004 0.000 0.994 200 T CA -1.309 60.788 62.100 -0.006 0.000 0.951 200 T CB 1.553 70.417 68.868 -0.008 0.000 0.933 200 T HN 0.108 nan 8.240 nan 0.000 0.447 201 P HA 0.407 nan 4.420 nan 0.000 0.269 201 P C 0.165 177.464 177.300 -0.002 0.000 1.209 201 P CA 0.024 63.126 63.100 0.003 0.000 0.776 201 P CB 0.635 32.339 31.700 0.007 0.000 0.876 202 G N 0.666 109.464 108.800 -0.003 0.000 2.949 202 G HA2 0.325 4.284 3.960 -0.000 0.000 0.285 202 G HA3 0.325 4.284 3.960 -0.000 0.000 0.285 202 G C 0.151 175.057 174.900 0.010 0.000 1.395 202 G CA -0.648 44.450 45.100 -0.004 0.000 0.901 202 G HN 0.478 nan 8.290 nan 0.000 0.519 203 L N -0.381 120.853 121.223 0.019 0.000 2.042 203 L HA 0.150 4.490 4.340 -0.000 0.000 0.210 203 L C 0.813 177.709 176.870 0.044 0.000 1.076 203 L CA 1.444 56.306 54.840 0.036 0.000 0.749 203 L CB -0.262 41.826 42.059 0.049 0.000 0.893 203 L HN 0.293 nan 8.230 nan 0.000 0.432 204 I N 1.431 122.027 120.570 0.043 0.000 2.307 204 I HA 0.256 4.426 4.170 -0.000 0.000 0.289 204 I C -0.481 175.646 176.117 0.017 0.000 1.021 204 I CA -0.368 60.968 61.300 0.059 0.000 1.224 204 I CB 0.155 38.235 38.000 0.133 0.000 1.376 204 I HN 0.174 nan 8.210 nan 0.000 0.470 205 N N 5.170 123.890 118.700 0.032 0.000 2.430 205 N HA 0.571 5.311 4.740 -0.000 0.000 0.298 205 N C -0.313 175.221 175.510 0.039 0.000 1.130 205 N CA -0.377 52.688 53.050 0.025 0.000 0.894 205 N CB 3.118 41.623 38.487 0.032 0.000 1.209 205 N HN 0.408 nan 8.380 nan 0.000 0.503 206 V N -1.711 118.226 119.914 0.039 0.000 2.850 206 V HA 0.496 4.616 4.120 -0.000 0.000 0.315 206 V C -0.113 176.025 176.094 0.074 0.000 1.064 206 V CA -0.887 61.444 62.300 0.052 0.000 0.979 206 V CB 1.855 33.702 31.823 0.039 0.000 1.039 206 V HN 0.460 nan 8.190 nan 0.000 0.452 207 D N 1.423 121.864 120.400 0.069 0.000 2.280 207 D HA 0.230 4.870 4.640 -0.000 0.000 0.243 207 D C 0.427 176.784 176.300 0.094 0.000 1.129 207 D CA -0.544 53.507 54.000 0.085 0.000 0.848 207 D CB 1.123 41.957 40.800 0.057 0.000 1.107 207 D HN 0.584 nan 8.370 nan 0.000 0.471 208 F N 4.277 124.226 119.950 -0.002 0.000 2.202 208 F HA -0.131 4.396 4.527 -0.000 0.000 0.301 208 F C 1.893 177.680 175.800 -0.022 0.000 1.082 208 F CA 1.626 59.617 58.000 -0.014 0.000 1.313 208 F CB -0.006 38.978 39.000 -0.026 0.000 1.024 208 F HN 0.473 nan 8.300 nan 0.000 0.495 209 A N -0.030 122.748 122.820 -0.070 0.000 1.933 209 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 209 A C 2.001 179.467 177.584 -0.196 0.000 1.175 209 A CA 1.953 53.897 52.037 -0.155 0.000 0.628 209 A CB -0.896 18.086 19.000 -0.029 0.000 0.814 209 A HN 0.425 nan 8.150 nan 0.000 0.444 210 D N -0.282 120.042 120.400 -0.128 0.000 2.144 210 D HA -0.084 4.556 4.640 -0.000 0.000 0.200 210 D C 2.099 178.305 176.300 -0.157 0.000 0.978 210 D CA 1.344 55.281 54.000 -0.105 0.000 0.833 210 D CB -0.360 40.415 40.800 -0.042 0.000 0.961 210 D HN 0.237 nan 8.370 nan 0.000 0.470 211 V N 0.992 120.771 119.914 -0.225 0.000 2.295 211 V HA -0.243 3.876 4.120 -0.000 0.000 0.246 211 V C 2.479 178.358 176.094 -0.358 0.000 1.049 211 V CA 1.599 63.745 62.300 -0.257 0.000 1.024 211 V CB -0.418 31.256 31.823 -0.248 0.000 0.648 211 V HN 0.123 nan 8.190 nan 0.000 0.447 212 K N 0.212 120.251 120.400 -0.601 0.000 2.063 212 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 212 K C 2.168 178.614 176.600 -0.256 0.000 1.048 212 K CA 1.664 57.663 56.287 -0.481 0.000 0.928 212 K CB -0.693 31.465 32.500 -0.571 0.000 0.713 212 K HN 0.502 nan 8.250 nan 0.000 0.442 213 G N 1.132 109.803 108.800 -0.214 0.000 2.446 213 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.217 213 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.217 213 G C 1.485 176.320 174.900 -0.108 0.000 1.168 213 G CA 0.960 45.981 45.100 -0.132 0.000 0.771 213 G HN 0.392 nan 8.290 nan 0.000 0.551 214 I N -0.150 120.355 120.570 -0.109 0.000 2.617 214 I HA 0.077 4.246 4.170 -0.000 0.000 0.256 214 I C 2.484 178.553 176.117 -0.080 0.000 1.167 214 I CA 0.741 61.993 61.300 -0.080 0.000 1.469 214 I CB 0.141 38.104 38.000 -0.060 0.000 1.098 214 I HN 0.164 nan 8.210 nan 0.000 0.436 215 M N -0.865 118.671 119.600 -0.107 0.000 2.516 215 M HA 0.100 4.580 4.480 -0.000 0.000 0.259 215 M C 0.842 177.084 176.300 -0.097 0.000 1.146 215 M CA 0.034 55.275 55.300 -0.099 0.000 1.122 215 M CB 0.223 32.752 32.600 -0.119 0.000 1.341 215 M HN -0.049 nan 8.290 nan 0.000 0.478 216 S N 1.285 116.922 115.700 -0.106 0.000 2.544 216 S HA 0.213 4.683 4.470 -0.000 0.000 0.290 216 S C 1.186 175.748 174.600 -0.062 0.000 1.276 216 S CA 0.525 58.674 58.200 -0.086 0.000 1.075 216 S CB 0.307 63.454 63.200 -0.087 0.000 0.849 216 S HN 0.731 nan 8.310 nan 0.000 0.494 217 G N 2.537 111.306 108.800 -0.052 0.000 2.337 217 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.290 217 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.290 217 G C 0.848 175.731 174.900 -0.028 0.000 1.003 217 G CA 0.511 45.590 45.100 -0.036 0.000 0.825 217 G HN 1.012 nan 8.290 nan 0.000 0.509 218 A N -1.209 121.590 122.820 -0.034 0.000 2.067 218 A HA 0.518 4.838 4.320 -0.000 0.000 0.217 218 A C 2.561 180.142 177.584 -0.005 0.000 1.156 218 A CA 1.916 53.940 52.037 -0.021 0.000 0.683 218 A CB -0.338 18.644 19.000 -0.030 0.000 0.808 218 A HN 2.587 nan 8.150 nan 0.000 0.455 219 G N -1.474 107.318 108.800 -0.013 0.000 2.520 219 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.248 219 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.248 219 G C 0.134 175.031 174.900 -0.006 0.000 1.161 219 G CA -0.049 45.047 45.100 -0.006 0.000 0.946 219 G HN 0.797 nan 8.290 nan 0.000 0.565 220 T N 1.668 116.223 114.554 0.001 0.000 2.884 220 T HA 0.625 4.975 4.350 -0.000 0.000 0.298 220 T C 0.534 175.239 174.700 0.010 0.000 0.998 220 T CA 0.966 63.067 62.100 0.001 0.000 1.124 220 T CB 1.209 70.076 68.868 -0.002 0.000 0.931 220 T HN 1.785 nan 8.240 nan 0.000 0.531 221 A N 3.379 126.204 122.820 0.009 0.000 2.401 221 A HA 0.846 5.166 4.320 -0.000 0.000 0.310 221 A C -0.913 176.682 177.584 0.018 0.000 1.075 221 A CA -0.800 51.246 52.037 0.016 0.000 0.746 221 A CB 1.068 20.077 19.000 0.015 0.000 1.277 221 A HN 0.783 nan 8.150 nan 0.000 0.425 222 L N 1.337 122.572 121.223 0.021 0.000 2.319 222 L HA 0.713 5.053 4.340 -0.000 0.000 0.267 222 L C -0.106 176.778 176.870 0.024 0.000 1.011 222 L CA -0.480 54.371 54.840 0.019 0.000 0.818 222 L CB 2.126 44.194 42.059 0.016 0.000 1.316 222 L HN 0.850 nan 8.230 nan 0.000 0.432 223 M N 0.363 119.977 119.600 0.022 0.000 2.535 223 M HA 0.730 5.209 4.480 -0.000 0.000 0.314 223 M C -0.858 175.456 176.300 0.023 0.000 1.153 223 M CA -0.380 54.936 55.300 0.027 0.000 0.924 223 M CB 2.268 34.885 32.600 0.030 0.000 1.710 223 M HN 0.619 nan 8.290 nan 0.000 0.451 224 G N 4.463 113.278 108.800 0.026 0.000 2.542 224 G HA2 0.714 4.674 3.960 -0.000 0.000 0.311 224 G HA3 0.714 4.674 3.960 -0.000 0.000 0.311 224 G C -1.490 173.425 174.900 0.025 0.000 1.298 224 G CA -0.808 44.307 45.100 0.025 0.000 0.973 224 G HN 0.952 nan 8.290 nan 0.000 0.487 225 I N -0.499 120.085 120.570 0.024 0.000 2.785 225 I HA 0.991 5.161 4.170 -0.000 0.000 0.302 225 I C -0.042 176.089 176.117 0.023 0.000 1.069 225 I CA -1.291 60.022 61.300 0.022 0.000 1.045 225 I CB 2.777 40.789 38.000 0.021 0.000 1.236 225 I HN 0.738 nan 8.210 nan 0.000 0.429 226 G N 1.888 110.702 108.800 0.022 0.000 2.746 226 G HA2 0.581 4.541 3.960 -0.000 0.000 0.297 226 G HA3 0.581 4.541 3.960 -0.000 0.000 0.297 226 G C -1.919 172.994 174.900 0.021 0.000 1.426 226 G CA -0.548 44.565 45.100 0.023 0.000 0.989 226 G HN 0.747 nan 8.290 nan 0.000 0.520 227 S N -0.611 115.101 115.700 0.021 0.000 2.540 227 S HA 0.943 5.413 4.470 -0.000 0.000 0.275 227 S C -0.502 174.109 174.600 0.019 0.000 1.123 227 S CA 0.291 58.502 58.200 0.019 0.000 0.907 227 S CB 1.623 64.834 63.200 0.018 0.000 1.081 227 S HN 2.200 nan 8.310 nan 0.000 0.476 228 A N 3.173 126.005 122.820 0.019 0.000 2.597 228 A HA 0.860 5.179 4.320 -0.000 0.000 0.292 228 A C -1.154 176.442 177.584 0.020 0.000 1.057 228 A CA -0.987 51.062 52.037 0.020 0.000 0.674 228 A CB 1.272 20.284 19.000 0.021 0.000 1.278 228 A HN 1.028 nan 8.150 nan 0.000 0.416 229 R N 0.305 120.817 120.500 0.020 0.000 2.855 229 R HA 0.875 5.215 4.340 -0.000 0.000 0.266 229 R C 0.629 176.942 176.300 0.022 0.000 1.034 229 R CA -0.239 55.873 56.100 0.020 0.000 0.944 229 R CB 0.815 31.125 30.300 0.018 0.000 1.219 229 R HN 2.589 nan 8.270 nan 0.000 0.474 230 G N 1.051 109.865 108.800 0.023 0.000 2.531 230 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.274 230 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.274 230 G C -0.683 174.235 174.900 0.029 0.000 1.159 230 G CA 0.604 45.718 45.100 0.024 0.000 0.969 230 G HN 0.817 nan 8.290 nan 0.000 0.554 231 E N 1.729 121.947 120.200 0.029 0.000 2.229 231 E HA 0.498 4.848 4.350 -0.000 0.000 0.283 231 E C 1.115 177.737 176.600 0.037 0.000 1.030 231 E CA 1.339 57.760 56.400 0.035 0.000 0.836 231 E CB 0.323 30.041 29.700 0.030 0.000 1.068 231 E HN 2.259 nan 8.360 nan 0.000 0.401 232 G N 4.795 113.623 108.800 0.047 0.000 2.153 232 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.252 232 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.252 232 G C 1.074 175.995 174.900 0.034 0.000 0.994 232 G CA 0.899 46.026 45.100 0.045 0.000 0.698 232 G HN 0.686 nan 8.290 nan 0.000 0.521 233 R N -0.126 120.395 120.500 0.035 0.000 2.117 233 R HA -0.047 4.293 4.340 -0.000 0.000 0.243 233 R C 2.234 178.551 176.300 0.029 0.000 1.143 233 R CA 2.063 58.181 56.100 0.030 0.000 0.968 233 R CB -0.725 29.593 30.300 0.030 0.000 0.863 233 R HN 0.312 nan 8.270 nan 0.000 0.444 234 S N 1.211 116.929 115.700 0.030 0.000 2.371 234 S HA 0.061 4.531 4.470 -0.000 0.000 0.224 234 S C 1.978 176.591 174.600 0.022 0.000 1.029 234 S CA 0.880 59.098 58.200 0.030 0.000 0.978 234 S CB -0.144 63.074 63.200 0.031 0.000 0.833 234 S HN 0.219 nan 8.310 nan 0.000 0.466 235 L N 1.118 122.346 121.223 0.008 0.000 2.093 235 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 235 L C 2.393 179.270 176.870 0.012 0.000 1.085 235 L CA 1.198 56.038 54.840 0.001 0.000 0.755 235 L CB -0.342 41.713 42.059 -0.007 0.000 0.904 235 L HN 0.269 nan 8.230 nan 0.000 0.435 236 K N -0.105 120.306 120.400 0.017 0.000 2.001 236 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 236 K C 2.234 178.846 176.600 0.021 0.000 1.048 236 K CA 1.348 57.646 56.287 0.019 0.000 0.932 236 K CB -0.317 32.195 32.500 0.020 0.000 0.715 236 K HN 0.240 nan 8.250 nan 0.000 0.437 237 A N 1.718 124.553 122.820 0.024 0.000 1.892 237 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 237 A C 2.402 180.004 177.584 0.029 0.000 1.188 237 A CA 2.190 54.242 52.037 0.026 0.000 0.631 237 A CB -0.856 18.160 19.000 0.027 0.000 0.822 237 A HN 0.377 nan 8.150 nan 0.000 0.447 238 A N -0.612 122.229 122.820 0.034 0.000 1.898 238 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 238 A C 1.974 179.576 177.584 0.031 0.000 1.181 238 A CA 2.062 54.124 52.037 0.041 0.000 0.620 238 A CB -0.518 18.511 19.000 0.048 0.000 0.819 238 A HN 0.575 nan 8.150 nan 0.000 0.442 239 E N 0.198 120.411 120.200 0.022 0.000 2.085 239 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 239 E C 1.716 178.328 176.600 0.020 0.000 0.994 239 E CA 1.519 57.929 56.400 0.018 0.000 0.801 239 E CB -0.346 29.362 29.700 0.013 0.000 0.743 239 E HN 0.649 nan 8.360 nan 0.000 0.453 240 I N 0.257 120.840 120.570 0.021 0.000 2.179 240 I HA -0.281 3.888 4.170 -0.000 0.000 0.242 240 I C 2.408 178.539 176.117 0.024 0.000 1.088 240 I CA 1.046 62.359 61.300 0.022 0.000 1.357 240 I CB -0.440 37.573 38.000 0.022 0.000 1.051 240 I HN 0.214 nan 8.210 nan 0.000 0.409 241 A N 0.958 123.794 122.820 0.027 0.000 1.883 241 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 241 A C 2.264 179.866 177.584 0.029 0.000 1.186 241 A CA 1.705 53.760 52.037 0.029 0.000 0.624 241 A CB -0.894 18.126 19.000 0.033 0.000 0.822 241 A HN 0.413 nan 8.150 nan 0.000 0.444 242 I N -0.128 120.460 120.570 0.030 0.000 2.546 242 I HA -0.150 4.020 4.170 -0.000 0.000 0.255 242 I C 1.160 177.292 176.117 0.025 0.000 1.163 242 I CA 0.781 62.099 61.300 0.029 0.000 1.457 242 I CB -0.145 37.872 38.000 0.027 0.000 1.092 242 I HN 0.286 nan 8.210 nan 0.000 0.434 243 N N 0.075 118.788 118.700 0.022 0.000 2.230 243 N HA 0.052 4.791 4.740 -0.000 0.000 0.202 243 N C 0.437 175.959 175.510 0.021 0.000 1.119 243 N CA 0.096 53.158 53.050 0.020 0.000 0.851 243 N CB 0.447 38.945 38.487 0.018 0.000 0.990 243 N HN 0.031 nan 8.380 nan 0.000 0.497 244 S N 2.058 117.771 115.700 0.022 0.000 2.544 244 S HA 0.073 4.542 4.470 -0.000 0.000 0.290 244 S C -1.285 173.327 174.600 0.020 0.000 1.276 244 S CA -1.006 57.207 58.200 0.022 0.000 1.075 244 S CB 0.969 64.183 63.200 0.023 0.000 0.849 244 S HN 0.042 nan 8.310 nan 0.000 0.494 245 P HA -0.086 nan 4.420 nan 0.000 0.218 245 P C 1.196 178.504 177.300 0.013 0.000 1.146 245 P CA 0.984 64.096 63.100 0.018 0.000 0.813 245 P CB 0.042 31.755 31.700 0.023 0.000 0.778 246 L N -1.684 119.547 121.223 0.012 0.000 2.191 246 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 246 L C 2.172 179.046 176.870 0.007 0.000 1.103 246 L CA 1.005 55.848 54.840 0.004 0.000 0.769 246 L CB -0.660 41.402 42.059 0.005 0.000 0.908 246 L HN -0.000 nan 8.230 nan 0.000 0.438 247 L N -0.724 120.508 121.223 0.014 0.000 2.492 247 L HA -0.039 4.300 4.340 -0.000 0.000 0.223 247 L C 0.629 177.510 176.870 0.018 0.000 1.132 247 L CA 0.223 55.074 54.840 0.019 0.000 0.850 247 L CB -0.233 41.840 42.059 0.024 0.000 0.966 247 L HN 0.273 nan 8.230 nan 0.000 0.454 248 E N -0.466 119.743 120.200 0.015 0.000 2.440 248 E HA -0.312 4.038 4.350 -0.000 0.000 0.246 248 E C 0.789 177.401 176.600 0.020 0.000 1.165 248 E CA 0.224 56.633 56.400 0.014 0.000 0.726 248 E CB -1.249 28.456 29.700 0.009 0.000 1.271 248 E HN 0.547 nan 8.360 nan 0.000 0.397 249 A N -0.518 122.316 122.820 0.022 0.000 2.798 249 A HA -0.344 3.976 4.320 -0.000 0.000 0.282 249 A C 1.581 179.185 177.584 0.034 0.000 1.464 249 A CA 1.578 53.631 52.037 0.026 0.000 0.844 249 A CB -2.305 16.709 19.000 0.024 0.000 1.006 249 A HN 1.055 nan 8.150 nan 0.000 0.577 250 S N -2.327 113.395 115.700 0.036 0.000 2.593 250 S HA 0.167 4.637 4.470 -0.000 0.000 0.217 250 S C 1.431 176.061 174.600 0.051 0.000 0.966 250 S CA 1.100 59.328 58.200 0.046 0.000 0.914 250 S CB -0.139 63.086 63.200 0.042 0.000 0.776 250 S HN 0.921 nan 8.310 nan 0.000 0.523 251 M N 2.713 122.339 119.600 0.044 0.000 2.132 251 M HA -0.016 4.463 4.480 -0.000 0.000 0.263 251 M C 1.816 178.149 176.300 0.055 0.000 1.065 251 M CA 1.715 57.041 55.300 0.044 0.000 1.122 251 M CB -0.601 32.021 32.600 0.036 0.000 1.365 251 M HN 0.401 nan 8.290 nan 0.000 0.411 252 E N -1.118 119.115 120.200 0.055 0.000 2.110 252 E HA -0.122 4.227 4.350 -0.000 0.000 0.193 252 E C 1.814 178.483 176.600 0.115 0.000 0.988 252 E CA 1.163 57.601 56.400 0.063 0.000 0.804 252 E CB -0.580 29.148 29.700 0.047 0.000 0.745 252 E HN 0.699 nan 8.360 nan 0.000 0.458 253 G N 0.828 109.695 108.800 0.111 0.000 2.939 253 G HA2 0.255 4.215 3.960 -0.000 0.000 0.210 253 G HA3 0.255 4.215 3.960 -0.000 0.000 0.210 253 G C 0.467 175.394 174.900 0.045 0.000 1.160 253 G CA 0.152 45.328 45.100 0.126 0.000 0.770 253 G HN 0.282 nan 8.290 nan 0.000 0.543 254 A N 0.250 123.099 122.820 0.048 0.000 2.477 254 A HA 0.459 4.779 4.320 -0.000 0.000 0.246 254 A C 1.202 178.751 177.584 -0.058 0.000 1.078 254 A CA -0.032 52.008 52.037 0.006 0.000 0.770 254 A CB 0.535 19.552 19.000 0.028 0.000 1.011 254 A HN 0.197 nan 8.150 nan 0.000 0.494 255 Q N 1.248 120.982 119.800 -0.110 0.000 2.396 255 Q HA 0.140 4.480 4.340 -0.000 0.000 0.209 255 Q C 0.691 176.643 176.000 -0.080 0.000 0.906 255 Q CA 0.979 56.687 55.803 -0.157 0.000 0.927 255 Q CB 0.769 29.371 28.738 -0.226 0.000 1.069 255 Q HN 0.845 nan 8.270 nan 0.000 0.523 256 G N 0.223 108.997 108.800 -0.044 0.000 2.683 256 G HA2 0.542 4.502 3.960 -0.000 0.000 0.299 256 G HA3 0.542 4.502 3.960 -0.000 0.000 0.299 256 G C -1.244 173.655 174.900 -0.001 0.000 1.432 256 G CA -0.223 44.863 45.100 -0.024 0.000 0.978 256 G HN -0.065 nan 8.290 nan 0.000 0.513 257 V N 2.922 122.843 119.914 0.012 0.000 2.577 257 V HA 0.525 4.645 4.120 -0.000 0.000 0.303 257 V C -0.728 175.390 176.094 0.040 0.000 1.042 257 V CA -0.805 61.513 62.300 0.031 0.000 0.872 257 V CB 1.748 33.597 31.823 0.043 0.000 0.998 257 V HN 0.705 nan 8.190 nan 0.000 0.423 258 L N 5.508 126.755 121.223 0.040 0.000 2.313 258 L HA 0.761 5.101 4.340 -0.000 0.000 0.283 258 L C -0.494 176.405 176.870 0.048 0.000 1.013 258 L CA -0.091 54.773 54.840 0.041 0.000 0.816 258 L CB 1.382 43.456 42.059 0.025 0.000 1.236 258 L HN 0.811 nan 8.230 nan 0.000 0.419 259 M N 4.240 123.874 119.600 0.057 0.000 2.326 259 M HA 0.564 5.044 4.480 -0.000 0.000 0.306 259 M C -1.406 174.807 176.300 -0.145 0.000 1.054 259 M CA -0.143 55.181 55.300 0.039 0.000 0.922 259 M CB 1.944 34.668 32.600 0.207 0.000 1.632 259 M HN 0.612 nan 8.290 nan 0.000 0.436 260 S N 4.885 120.500 115.700 -0.143 0.000 2.521 260 S HA 0.747 5.217 4.470 -0.000 0.000 0.295 260 S C -1.172 173.322 174.600 -0.177 0.000 1.098 260 S CA -0.717 57.346 58.200 -0.228 0.000 0.999 260 S CB 1.146 64.271 63.200 -0.125 0.000 1.034 260 S HN 0.718 nan 8.310 nan 0.000 0.483 261 I N 3.673 124.106 120.570 -0.228 0.000 2.382 261 I HA 0.507 4.677 4.170 -0.000 0.000 0.285 261 I C 0.125 176.195 176.117 -0.078 0.000 1.007 261 I CA -0.723 60.515 61.300 -0.103 0.000 1.142 261 I CB 1.517 39.486 38.000 -0.051 0.000 1.289 261 I HN 0.691 nan 8.210 nan 0.000 0.453 262 A N 4.894 127.688 122.820 -0.043 0.000 2.290 262 A HA 0.934 5.254 4.320 -0.000 0.000 0.310 262 A C 0.190 177.768 177.584 -0.010 0.000 1.202 262 A CA -0.184 51.836 52.037 -0.028 0.000 0.837 262 A CB 1.006 19.994 19.000 -0.021 0.000 1.139 262 A HN 0.893 nan 8.150 nan 0.000 0.509 263 G N 0.192 108.989 108.800 -0.005 0.000 2.489 263 G HA2 0.608 4.568 3.960 -0.000 0.000 0.305 263 G HA3 0.608 4.568 3.960 -0.000 0.000 0.305 263 G C -0.026 174.879 174.900 0.008 0.000 1.311 263 G CA 0.034 45.138 45.100 0.006 0.000 0.813 263 G HN 1.249 nan 8.290 nan 0.000 0.480 264 G N -0.900 107.908 108.800 0.013 0.000 2.651 264 G HA2 0.445 4.405 3.960 -0.000 0.000 0.260 264 G HA3 0.445 4.405 3.960 -0.000 0.000 0.260 264 G C 1.371 176.281 174.900 0.016 0.000 1.216 264 G CA 0.931 46.039 45.100 0.014 0.000 0.913 264 G HN 1.492 nan 8.290 nan 0.000 0.535 265 S N -0.685 115.024 115.700 0.016 0.000 2.515 265 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 265 S C 1.356 175.969 174.600 0.023 0.000 0.987 265 S CA 1.236 59.447 58.200 0.018 0.000 0.936 265 S CB -0.032 63.177 63.200 0.015 0.000 0.766 265 S HN 0.729 nan 8.310 nan 0.000 0.528 266 D N 0.704 121.119 120.400 0.024 0.000 2.328 266 D HA 0.050 4.690 4.640 -0.000 0.000 0.226 266 D C 0.349 176.671 176.300 0.037 0.000 1.066 266 D CA -0.363 53.654 54.000 0.029 0.000 0.861 266 D CB -0.263 40.552 40.800 0.026 0.000 0.912 266 D HN 0.345 nan 8.370 nan 0.000 0.521 267 L N 2.017 123.263 121.223 0.038 0.000 2.433 267 L HA 0.372 4.712 4.340 -0.000 0.000 0.275 267 L C 0.683 177.589 176.870 0.060 0.000 1.128 267 L CA -0.046 54.822 54.840 0.047 0.000 0.875 267 L CB 0.873 42.956 42.059 0.040 0.000 1.171 267 L HN 0.026 nan 8.230 nan 0.000 0.463 268 G N 3.926 112.772 108.800 0.076 0.000 2.503 268 G HA2 0.267 4.227 3.960 -0.000 0.000 0.257 268 G HA3 0.267 4.227 3.960 -0.000 0.000 0.257 268 G C 0.555 175.520 174.900 0.108 0.000 1.214 268 G CA -0.524 44.634 45.100 0.096 0.000 0.839 268 G HN 0.765 nan 8.290 nan 0.000 0.559 269 L N 2.331 123.622 121.223 0.114 0.000 2.093 269 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 269 L C 2.272 179.210 176.870 0.114 0.000 1.085 269 L CA 1.607 56.512 54.840 0.108 0.000 0.755 269 L CB -0.722 41.397 42.059 0.100 0.000 0.904 269 L HN 0.643 nan 8.230 nan 0.000 0.435 270 F N 1.196 121.161 119.950 0.026 0.000 2.075 270 F HA -0.259 4.268 4.527 -0.000 0.000 0.297 270 F C 2.476 178.288 175.800 0.020 0.000 1.113 270 F CA 2.192 60.202 58.000 0.016 0.000 1.218 270 F CB -0.521 38.486 39.000 0.012 0.000 0.984 270 F HN 0.437 nan 8.300 nan 0.000 0.472 271 E N 0.459 120.651 120.200 -0.013 0.000 2.077 271 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 271 E C 2.306 178.844 176.600 -0.102 0.000 0.989 271 E CA 1.967 58.301 56.400 -0.110 0.000 0.800 271 E CB -0.983 28.752 29.700 0.058 0.000 0.746 271 E HN 0.563 nan 8.360 nan 0.000 0.452 272 I N 1.716 122.283 120.570 -0.004 0.000 2.118 272 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 272 I C 2.493 178.600 176.117 -0.017 0.000 1.070 272 I CA 1.713 63.063 61.300 0.083 0.000 1.327 272 I CB -0.420 37.672 38.000 0.154 0.000 1.034 272 I HN 0.199 nan 8.210 nan 0.000 0.405 273 N N 0.584 119.204 118.700 -0.133 0.000 2.244 273 N HA -0.188 4.552 4.740 -0.000 0.000 0.183 273 N C 1.755 177.077 175.510 -0.313 0.000 1.016 273 N CA 1.218 54.125 53.050 -0.239 0.000 0.866 273 N CB 0.009 38.388 38.487 -0.180 0.000 0.980 273 N HN 0.292 nan 8.380 nan 0.000 0.430 274 E N -0.417 119.546 120.200 -0.396 0.000 2.077 274 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 274 E C 1.798 178.272 176.600 -0.209 0.000 0.989 274 E CA 1.073 57.256 56.400 -0.362 0.000 0.800 274 E CB -0.156 29.260 29.700 -0.472 0.000 0.746 274 E HN 0.492 nan 8.360 nan 0.000 0.452 275 A N 1.411 124.143 122.820 -0.145 0.000 1.873 275 A HA -0.097 4.222 4.320 -0.000 0.000 0.215 275 A C 2.391 179.911 177.584 -0.107 0.000 1.186 275 A CA 1.685 53.692 52.037 -0.050 0.000 0.616 275 A CB -0.599 18.445 19.000 0.072 0.000 0.823 275 A HN 0.300 nan 8.150 nan 0.000 0.442 276 A N -0.838 121.777 122.820 -0.342 0.000 1.908 276 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 276 A C 2.480 179.841 177.584 -0.372 0.000 1.181 276 A CA 2.233 53.836 52.037 -0.724 0.000 0.627 276 A CB -0.987 17.133 19.000 -1.466 0.000 0.818 276 A HN 0.538 nan 8.150 nan 0.000 0.445 277 S N -0.807 114.723 115.700 -0.283 0.000 2.368 277 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 277 S C 1.929 176.456 174.600 -0.122 0.000 1.030 277 S CA 1.551 59.641 58.200 -0.183 0.000 0.999 277 S CB -0.456 62.644 63.200 -0.166 0.000 0.844 277 S HN 0.516 nan 8.310 nan 0.000 0.459 278 L N 1.450 122.610 121.223 -0.105 0.000 2.042 278 L HA 0.027 4.367 4.340 -0.000 0.000 0.210 278 L C 2.385 179.231 176.870 -0.040 0.000 1.076 278 L CA 1.784 56.588 54.840 -0.059 0.000 0.749 278 L CB -0.974 41.059 42.059 -0.042 0.000 0.893 278 L HN 0.268 nan 8.230 nan 0.000 0.432 279 V N -0.727 119.165 119.914 -0.038 0.000 2.515 279 V HA -0.259 3.860 4.120 -0.000 0.000 0.250 279 V C 2.434 178.518 176.094 -0.015 0.000 1.058 279 V CA 1.789 64.086 62.300 -0.004 0.000 1.064 279 V CB -0.179 31.669 31.823 0.042 0.000 0.675 279 V HN 0.659 nan 8.190 nan 0.000 0.461 280 Q N -0.624 119.147 119.800 -0.049 0.000 2.046 280 Q HA -0.201 4.139 4.340 -0.000 0.000 0.200 280 Q C 2.009 177.990 176.000 -0.032 0.000 0.975 280 Q CA 1.895 57.672 55.803 -0.042 0.000 0.836 280 Q CB -0.268 28.428 28.738 -0.070 0.000 0.896 280 Q HN 0.646 nan 8.270 nan 0.000 0.428 281 D N 0.726 121.102 120.400 -0.039 0.000 2.123 281 D HA -0.142 4.497 4.640 -0.000 0.000 0.196 281 D C 1.701 177.987 176.300 -0.023 0.000 0.992 281 D CA 1.440 55.420 54.000 -0.033 0.000 0.833 281 D CB -0.211 40.568 40.800 -0.035 0.000 0.954 281 D HN 0.248 nan 8.370 nan 0.000 0.455 282 A N 0.577 123.389 122.820 -0.014 0.000 2.067 282 A HA 0.239 4.559 4.320 -0.000 0.000 0.219 282 A C 1.367 178.957 177.584 0.009 0.000 1.158 282 A CA 1.026 53.062 52.037 -0.002 0.000 0.661 282 A CB -0.273 18.730 19.000 0.005 0.000 0.801 282 A HN 0.246 nan 8.150 nan 0.000 0.452 283 A N -0.648 122.181 122.820 0.014 0.000 2.286 283 A HA 0.470 4.790 4.320 -0.000 0.000 0.286 283 A C 0.244 177.859 177.584 0.052 0.000 1.097 283 A CA -0.527 51.534 52.037 0.041 0.000 0.821 283 A CB -0.118 18.907 19.000 0.042 0.000 1.076 283 A HN 0.461 nan 8.150 nan 0.000 0.490 284 H N 2.537 121.597 119.070 -0.017 0.000 3.064 284 H HA 0.016 4.572 4.556 -0.000 0.000 0.329 284 H C -1.373 173.937 175.328 -0.030 0.000 1.020 284 H CA -0.659 55.373 56.048 -0.026 0.000 1.402 284 H CB 1.038 30.778 29.762 -0.037 0.000 1.379 284 H HN 0.357 nan 8.280 nan 0.000 0.594 285 P HA -0.133 nan 4.420 nan 0.000 0.219 285 P C 0.454 177.834 177.300 0.134 0.000 1.146 285 P CA 1.088 64.195 63.100 0.013 0.000 0.808 285 P CB 0.426 32.073 31.700 -0.089 0.000 0.779 286 D N -0.447 120.172 120.400 0.365 0.000 2.340 286 D HA 0.152 4.792 4.640 -0.000 0.000 0.220 286 D C 0.904 177.228 176.300 0.040 0.000 1.039 286 D CA 0.096 54.187 54.000 0.153 0.000 0.866 286 D CB -0.416 40.433 40.800 0.082 0.000 0.913 286 D HN 0.134 nan 8.370 nan 0.000 0.523 287 A N 0.759 123.625 122.820 0.076 0.000 2.498 287 A HA 0.034 4.354 4.320 -0.000 0.000 0.239 287 A C 0.620 178.203 177.584 -0.002 0.000 1.068 287 A CA -0.117 51.924 52.037 0.007 0.000 0.766 287 A CB 0.142 19.166 19.000 0.040 0.000 1.003 287 A HN 0.080 nan 8.150 nan 0.000 0.497 288 N N 1.430 120.118 118.700 -0.020 0.000 2.444 288 N HA 0.421 5.161 4.740 -0.000 0.000 0.271 288 N C -1.154 174.358 175.510 0.003 0.000 1.069 288 N CA -0.006 53.036 53.050 -0.014 0.000 0.965 288 N CB 0.409 38.878 38.487 -0.029 0.000 1.092 288 N HN 0.542 nan 8.380 nan 0.000 0.476 289 I N 4.239 124.818 120.570 0.016 0.000 2.439 289 I HA 0.306 4.476 4.170 -0.000 0.000 0.285 289 I C -0.802 175.353 176.117 0.063 0.000 1.021 289 I CA -0.761 60.564 61.300 0.041 0.000 1.091 289 I CB 1.636 39.661 38.000 0.041 0.000 1.242 289 I HN 0.327 nan 8.210 nan 0.000 0.439 290 I N 6.834 127.447 120.570 0.072 0.000 2.336 290 I HA 0.397 4.567 4.170 -0.000 0.000 0.292 290 I C -0.720 175.489 176.117 0.154 0.000 0.991 290 I CA -0.246 61.106 61.300 0.086 0.000 1.227 290 I CB 1.261 39.280 38.000 0.032 0.000 1.366 290 I HN 0.321 nan 8.210 nan 0.000 0.466 291 F N 5.313 125.264 119.950 0.003 0.000 2.561 291 F HA 0.852 5.378 4.527 -0.000 0.000 0.313 291 F C -0.091 175.715 175.800 0.011 0.000 1.126 291 F CA -0.202 57.801 58.000 0.005 0.000 0.918 291 F CB 1.759 40.758 39.000 -0.002 0.000 1.199 291 F HN 0.502 nan 8.300 nan 0.000 0.444 292 G N 1.927 110.276 108.800 -0.752 0.000 2.645 292 G HA2 0.569 4.529 3.960 -0.000 0.000 0.292 292 G HA3 0.569 4.529 3.960 -0.000 0.000 0.292 292 G C -1.456 173.081 174.900 -0.604 0.000 1.415 292 G CA -0.360 44.432 45.100 -0.512 0.000 0.785 292 G HN 0.806 nan 8.290 nan 0.000 0.483 293 T N -2.946 111.437 114.554 -0.284 0.000 2.926 293 T HA 0.778 5.128 4.350 -0.000 0.000 0.289 293 T C -1.152 173.489 174.700 -0.099 0.000 1.054 293 T CA -0.842 61.148 62.100 -0.185 0.000 1.015 293 T CB 1.955 70.770 68.868 -0.089 0.000 1.167 293 T HN 0.916 nan 8.240 nan 0.000 0.526 294 V N 1.632 121.505 119.914 -0.069 0.000 2.623 294 V HA 0.427 4.547 4.120 -0.000 0.000 0.304 294 V C -0.444 175.637 176.094 -0.022 0.000 1.054 294 V CA -0.881 61.395 62.300 -0.040 0.000 0.882 294 V CB 1.738 33.536 31.823 -0.041 0.000 1.002 294 V HN 0.905 nan 8.190 nan 0.000 0.424 295 I N 4.230 124.794 120.570 -0.011 0.000 2.281 295 I HA 0.297 4.467 4.170 -0.000 0.000 0.293 295 I C -0.491 175.625 176.117 -0.001 0.000 1.085 295 I CA 0.219 61.518 61.300 -0.002 0.000 1.257 295 I CB 0.660 38.662 38.000 0.003 0.000 1.430 295 I HN 0.566 nan 8.210 nan 0.000 0.489 296 D N 5.753 126.153 120.400 -0.001 0.000 2.454 296 D HA 0.144 4.784 4.640 -0.000 0.000 0.247 296 D C 0.330 176.633 176.300 0.004 0.000 1.129 296 D CA -0.326 53.675 54.000 0.001 0.000 0.877 296 D CB 1.147 41.947 40.800 -0.001 0.000 1.082 296 D HN 0.338 nan 8.370 nan 0.000 0.537 297 D N 1.210 121.614 120.400 0.006 0.000 2.355 297 D HA -0.096 4.544 4.640 -0.000 0.000 0.218 297 D C 1.662 177.967 176.300 0.008 0.000 1.004 297 D CA 0.389 54.394 54.000 0.008 0.000 0.880 297 D CB 0.405 41.209 40.800 0.008 0.000 0.911 297 D HN 0.452 nan 8.370 nan 0.000 0.528 298 S N -0.440 115.264 115.700 0.007 0.000 2.522 298 S HA 0.009 4.479 4.470 -0.000 0.000 0.227 298 S C 1.961 176.565 174.600 0.007 0.000 0.986 298 S CA 0.085 58.289 58.200 0.007 0.000 0.929 298 S CB -0.265 62.938 63.200 0.006 0.000 0.769 298 S HN 0.229 nan 8.310 nan 0.000 0.529 299 L N 0.987 122.214 121.223 0.008 0.000 2.395 299 L HA 0.205 4.545 4.340 -0.000 0.000 0.218 299 L C 2.065 178.941 176.870 0.010 0.000 1.130 299 L CA 0.428 55.273 54.840 0.009 0.000 0.826 299 L CB -1.350 40.714 42.059 0.008 0.000 0.941 299 L HN 0.663 nan 8.230 nan 0.000 0.451 300 G N 1.653 110.459 108.800 0.010 0.000 2.536 300 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.280 300 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.280 300 G C 0.365 175.274 174.900 0.014 0.000 1.152 300 G CA 0.330 45.437 45.100 0.011 0.000 0.970 300 G HN 0.478 nan 8.290 nan 0.000 0.549 301 D N 1.543 121.952 120.400 0.015 0.000 2.388 301 D HA 0.197 4.836 4.640 -0.000 0.000 0.221 301 D C 0.623 176.934 176.300 0.018 0.000 1.133 301 D CA 0.663 54.673 54.000 0.017 0.000 0.831 301 D CB 0.168 40.979 40.800 0.018 0.000 0.962 301 D HN 0.728 nan 8.370 nan 0.000 0.502 302 E N 0.811 121.021 120.200 0.016 0.000 2.301 302 E HA 0.334 4.684 4.350 -0.000 0.000 0.275 302 E C -0.429 176.180 176.600 0.016 0.000 1.030 302 E CA -0.829 55.581 56.400 0.016 0.000 0.852 302 E CB 1.659 31.367 29.700 0.014 0.000 1.060 302 E HN 0.067 nan 8.360 nan 0.000 0.401 303 V N 1.621 121.545 119.914 0.017 0.000 2.628 303 V HA 0.661 4.781 4.120 -0.000 0.000 0.306 303 V C -0.736 175.366 176.094 0.014 0.000 1.045 303 V CA -0.937 61.373 62.300 0.016 0.000 0.905 303 V CB 1.686 33.522 31.823 0.021 0.000 0.997 303 V HN 0.670 nan 8.190 nan 0.000 0.436 304 R N 3.034 123.538 120.500 0.008 0.000 2.409 304 R HA 0.740 5.080 4.340 -0.000 0.000 0.313 304 R C -1.396 174.905 176.300 0.002 0.000 0.953 304 R CA -0.642 55.462 56.100 0.007 0.000 0.849 304 R CB 2.236 32.538 30.300 0.004 0.000 1.171 304 R HN 0.698 nan 8.270 nan 0.000 0.458 305 V N 2.640 122.560 119.914 0.010 0.000 2.427 305 V HA 0.382 4.501 4.120 -0.000 0.000 0.286 305 V C 0.139 176.240 176.094 0.011 0.000 1.034 305 V CA -0.421 61.885 62.300 0.011 0.000 0.893 305 V CB 1.909 33.751 31.823 0.031 0.000 0.982 305 V HN 0.736 nan 8.190 nan 0.000 0.452 306 T N 4.035 118.590 114.554 0.003 0.000 2.829 306 T HA 0.655 5.005 4.350 -0.000 0.000 0.280 306 T C -0.625 174.087 174.700 0.019 0.000 0.999 306 T CA -0.432 61.675 62.100 0.011 0.000 0.983 306 T CB 1.773 70.644 68.868 0.005 0.000 0.968 306 T HN 0.356 nan 8.240 nan 0.000 0.446 307 V N 4.618 124.549 119.914 0.030 0.000 2.483 307 V HA 0.483 4.603 4.120 -0.000 0.000 0.297 307 V C -0.797 175.319 176.094 0.037 0.000 1.027 307 V CA -0.895 61.428 62.300 0.039 0.000 0.855 307 V CB 1.680 33.530 31.823 0.045 0.000 0.995 307 V HN 0.737 nan 8.190 nan 0.000 0.424 308 I N 4.182 124.775 120.570 0.038 0.000 2.362 308 I HA 0.732 4.901 4.170 -0.000 0.000 0.289 308 I C 0.298 176.434 176.117 0.032 0.000 0.994 308 I CA -0.441 60.881 61.300 0.037 0.000 1.158 308 I CB 1.544 39.569 38.000 0.041 0.000 1.315 308 I HN 0.689 nan 8.210 nan 0.000 0.451 309 A N 5.378 128.215 122.820 0.030 0.000 2.330 309 A HA 0.931 5.250 4.320 -0.000 0.000 0.313 309 A C -0.434 177.164 177.584 0.024 0.000 1.124 309 A CA -0.432 51.621 52.037 0.028 0.000 0.774 309 A CB 1.491 20.511 19.000 0.032 0.000 1.198 309 A HN 0.846 nan 8.150 nan 0.000 0.465 310 A N 1.410 124.241 122.820 0.018 0.000 2.469 310 A HA 1.006 5.325 4.320 -0.000 0.000 0.299 310 A C 0.409 178.005 177.584 0.020 0.000 1.098 310 A CA -0.007 52.041 52.037 0.019 0.000 0.737 310 A CB 1.085 20.088 19.000 0.005 0.000 1.312 310 A HN 2.881 nan 8.150 nan 0.000 0.414 311 G N -1.005 107.826 108.800 0.052 0.000 2.757 311 G HA2 0.383 4.343 3.960 -0.000 0.000 0.638 311 G HA3 0.383 4.343 3.960 -0.000 0.000 0.638 311 G C -0.485 174.502 174.900 0.145 0.000 1.344 311 G CA 0.122 45.267 45.100 0.075 0.000 0.855 311 G HN 2.331 nan 8.290 nan 0.000 0.537 312 F N 0.000 119.915 119.950 -0.058 0.000 2.286 312 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 312 F CA 0.000 57.973 58.000 -0.046 0.000 1.383 312 F CB 0.000 38.983 39.000 -0.027 0.000 1.145 312 F HN 0.000 nan 8.300 nan 0.000 0.574