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 1a7t_1_B DATA FIRST_RESID 4 DATA SEQUENCE SVKISDDISI TQLSDKVYTY VSLAEIEGWG MVPSNGMIVI NNHQAALLDT DATA SEQUENCE PINDAQTEML VNWVTDSLHA KVTTFIPNHW HGDCIGGLGY LQRKGVQSYA DATA SEQUENCE NQMTIDLAKE KGLPVPEHGF TDSLTVSLDG MPLQCYYLGG GHATDNIVVW DATA SEQUENCE LPTENILFGG CMLKDNQTTS IGNISDADVT AWPKTLDKVK AKFPSARYVV DATA SEQUENCE PGHGNYGGTE LIEHTKQIVN QYIESTS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.610 174.600 0.017 0.000 1.055 4 S CA 0.000 58.221 58.200 0.035 0.000 1.107 4 S CB 0.000 63.218 63.200 0.030 0.000 0.593 5 V N 5.442 125.355 119.914 -0.003 0.000 2.577 5 V HA 0.509 4.630 4.120 0.000 0.000 0.303 5 V C -0.268 175.777 176.094 -0.081 0.000 1.042 5 V CA -0.879 61.408 62.300 -0.022 0.000 0.872 5 V CB 1.998 33.825 31.823 0.006 0.000 0.998 5 V HN 0.782 nan 8.190 nan 0.000 0.423 6 K N 4.543 124.903 120.400 -0.066 0.000 2.297 6 K HA 0.397 4.717 4.320 0.000 0.000 0.286 6 K C 0.936 177.461 176.600 -0.126 0.000 1.053 6 K CA -0.227 56.004 56.287 -0.093 0.000 0.940 6 K CB 1.172 33.640 32.500 -0.054 0.000 1.019 6 K HN 0.787 nan 8.250 nan 0.000 0.475 7 I N -1.203 119.239 120.570 -0.212 0.000 3.968 7 I HA 0.049 4.220 4.170 0.000 0.000 0.328 7 I C 0.228 176.264 176.117 -0.134 0.000 1.290 7 I CA -0.090 61.071 61.300 -0.232 0.000 1.163 7 I CB 0.339 38.001 38.000 -0.562 0.000 1.024 7 I HN 0.407 nan 8.210 nan 0.000 0.413 8 S N -0.346 115.284 115.700 -0.117 0.000 2.661 8 S HA 0.294 4.765 4.470 0.000 0.000 0.268 8 S C -0.423 174.142 174.600 -0.058 0.000 1.162 8 S CA -0.385 57.770 58.200 -0.075 0.000 0.817 8 S CB 1.503 64.655 63.200 -0.080 0.000 1.141 8 S HN 0.102 nan 8.310 nan 0.000 0.477 9 D N 1.010 121.386 120.400 -0.040 0.000 2.219 9 D HA 0.005 4.646 4.640 0.000 0.000 0.205 9 D C 0.779 177.063 176.300 -0.026 0.000 0.970 9 D CA 1.630 55.613 54.000 -0.028 0.000 0.851 9 D CB -0.178 40.609 40.800 -0.020 0.000 0.943 9 D HN 0.726 nan 8.370 nan 0.000 0.488 10 D N -0.446 119.934 120.400 -0.034 0.000 2.469 10 D HA 0.116 4.756 4.640 0.000 0.000 0.215 10 D C 0.025 176.307 176.300 -0.030 0.000 1.154 10 D CA -0.282 53.705 54.000 -0.023 0.000 0.832 10 D CB 0.072 40.862 40.800 -0.017 0.000 1.008 10 D HN 0.177 nan 8.370 nan 0.000 0.506 11 I N 1.006 121.538 120.570 -0.063 0.000 2.533 11 I HA 0.383 4.553 4.170 0.000 0.000 0.290 11 I C -0.533 175.517 176.117 -0.111 0.000 1.056 11 I CA -0.758 60.494 61.300 -0.081 0.000 1.057 11 I CB 2.214 40.121 38.000 -0.154 0.000 1.240 11 I HN -0.021 nan 8.210 nan 0.000 0.423 12 S N 6.442 122.097 115.700 -0.074 0.000 2.568 12 S HA 0.781 5.251 4.470 0.000 0.000 0.293 12 S C -0.938 173.605 174.600 -0.097 0.000 1.089 12 S CA -0.800 57.342 58.200 -0.097 0.000 0.945 12 S CB 2.308 65.480 63.200 -0.045 0.000 1.077 12 S HN 0.363 nan 8.310 nan 0.000 0.485 13 I N 1.565 122.050 120.570 -0.143 0.000 2.608 13 I HA 0.489 4.659 4.170 0.000 0.000 0.295 13 I C -0.587 175.534 176.117 0.006 0.000 1.049 13 I CA -0.399 60.835 61.300 -0.110 0.000 1.063 13 I CB 2.023 39.822 38.000 -0.335 0.000 1.248 13 I HN 0.756 nan 8.210 nan 0.000 0.424 14 T N 4.617 119.205 114.554 0.058 0.000 2.841 14 T HA 0.294 4.645 4.350 0.000 0.000 0.285 14 T C -0.288 174.415 174.700 0.005 0.000 0.991 14 T CA -0.508 61.621 62.100 0.048 0.000 0.966 14 T CB 1.861 70.765 68.868 0.060 0.000 0.962 14 T HN 0.505 nan 8.240 nan 0.000 0.438 15 Q N 3.172 122.951 119.800 -0.035 0.000 2.288 15 Q HA 0.372 4.712 4.340 0.000 0.000 0.258 15 Q C 0.256 176.030 176.000 -0.376 0.000 0.957 15 Q CA -0.305 55.309 55.803 -0.316 0.000 0.919 15 Q CB 0.509 29.074 28.738 -0.288 0.000 1.185 15 Q HN 0.688 nan 8.270 nan 0.000 0.408 16 L N 1.953 122.865 121.223 -0.518 0.000 2.425 16 L HA 0.205 4.546 4.340 0.000 0.000 0.215 16 L C 0.711 177.338 176.870 -0.405 0.000 1.065 16 L CA 0.147 54.616 54.840 -0.618 0.000 0.842 16 L CB 0.351 41.915 42.059 -0.826 0.000 1.033 16 L HN 0.671 nan 8.230 nan 0.000 0.474 17 S N -2.132 113.345 115.700 -0.371 0.000 2.688 17 S HA 0.141 4.611 4.470 0.000 0.000 0.275 17 S C -0.102 174.338 174.600 -0.268 0.000 1.175 17 S CA -0.263 57.799 58.200 -0.231 0.000 0.818 17 S CB 1.120 64.218 63.200 -0.170 0.000 1.157 17 S HN 0.166 nan 8.310 nan 0.000 0.482 18 D N 0.203 120.504 120.400 -0.164 0.000 2.310 18 D HA -0.027 4.613 4.640 0.000 0.000 0.212 18 D C 0.867 177.093 176.300 -0.122 0.000 0.965 18 D CA 0.856 54.778 54.000 -0.130 0.000 0.879 18 D CB -0.206 40.553 40.800 -0.067 0.000 0.921 18 D HN 0.637 nan 8.370 nan 0.000 0.510 19 K N -0.324 119.993 120.400 -0.138 0.000 2.402 19 K HA 0.260 4.580 4.320 0.000 0.000 0.204 19 K C -0.374 176.184 176.600 -0.069 0.000 1.056 19 K CA -0.103 56.141 56.287 -0.071 0.000 1.069 19 K CB 2.251 34.709 32.500 -0.071 0.000 0.888 19 K HN -0.054 nan 8.250 nan 0.000 0.546 20 V N 1.504 121.287 119.914 -0.217 0.000 2.656 20 V HA 0.390 4.511 4.120 0.000 0.000 0.307 20 V C -1.348 174.546 176.094 -0.334 0.000 1.051 20 V CA -0.935 61.264 62.300 -0.170 0.000 0.893 20 V CB 1.232 32.930 31.823 -0.210 0.000 0.999 20 V HN 0.021 nan 8.190 nan 0.000 0.426 21 Y N 1.179 121.430 120.300 -0.081 0.000 2.499 21 Y HA 0.677 5.227 4.550 0.001 0.000 0.347 21 Y C 0.377 176.209 175.900 -0.114 0.000 0.987 21 Y CA -0.742 57.317 58.100 -0.069 0.000 1.044 21 Y CB 2.321 40.817 38.460 0.060 0.000 1.245 21 Y HN 0.559 nan 8.280 nan 0.000 0.461 22 T N 2.646 117.191 114.554 -0.015 0.000 2.855 22 T HA 0.614 4.964 4.350 0.000 0.000 0.281 22 T C -1.303 173.379 174.700 -0.029 0.000 1.007 22 T CA -0.471 61.554 62.100 -0.125 0.000 1.009 22 T CB 0.260 68.987 68.868 -0.234 0.000 0.983 22 T HN 0.501 nan 8.240 nan 0.000 0.455 23 Y N 1.879 122.128 120.300 -0.084 0.000 2.549 23 Y HA 0.833 5.383 4.550 0.000 0.000 0.339 23 Y C -1.296 174.572 175.900 -0.052 0.000 1.053 23 Y CA -1.442 56.603 58.100 -0.091 0.000 1.105 23 Y CB 0.971 39.357 38.460 -0.125 0.000 1.258 23 Y HN 0.308 nan 8.280 nan 0.000 0.478 24 V N 2.879 122.874 119.914 0.136 0.000 2.444 24 V HA 0.518 4.638 4.120 0.000 0.000 0.294 24 V C -0.756 175.446 176.094 0.180 0.000 1.022 24 V CA -0.597 61.758 62.300 0.092 0.000 0.850 24 V CB 1.260 33.113 31.823 0.050 0.000 0.992 24 V HN 0.935 nan 8.190 nan 0.000 0.426 25 S N 5.831 121.658 115.700 0.212 0.000 2.478 25 S HA 0.804 5.275 4.470 0.000 0.000 0.312 25 S C -0.923 173.735 174.600 0.096 0.000 1.094 25 S CA -0.738 57.551 58.200 0.148 0.000 1.081 25 S CB 1.294 64.598 63.200 0.172 0.000 1.007 25 S HN 0.478 nan 8.310 nan 0.000 0.475 26 L N 2.847 124.104 121.223 0.056 0.000 2.289 26 L HA 0.829 5.169 4.340 0.000 0.000 0.285 26 L C 0.217 177.109 176.870 0.037 0.000 1.049 26 L CA -0.452 54.416 54.840 0.048 0.000 0.804 26 L CB 1.448 43.526 42.059 0.032 0.000 1.195 26 L HN 0.971 nan 8.230 nan 0.000 0.428 27 A N 2.274 125.120 122.820 0.043 0.000 2.515 27 A HA 0.611 4.932 4.320 0.000 0.000 0.298 27 A C -1.151 176.459 177.584 0.042 0.000 1.059 27 A CA -0.599 51.459 52.037 0.035 0.000 0.698 27 A CB 1.789 20.810 19.000 0.035 0.000 1.289 27 A HN 0.607 nan 8.150 nan 0.000 0.404 28 E N 1.367 121.591 120.200 0.040 0.000 2.194 28 E HA 0.528 4.879 4.350 0.000 0.000 0.284 28 E C -1.248 175.390 176.600 0.064 0.000 1.035 28 E CA 0.159 56.590 56.400 0.051 0.000 0.836 28 E CB 0.181 29.904 29.700 0.040 0.000 1.070 28 E HN 0.408 nan 8.360 nan 0.000 0.401 29 I N 3.970 124.597 120.570 0.096 0.000 2.355 29 I HA 0.197 4.367 4.170 0.000 0.000 0.288 29 I C -0.034 176.179 176.117 0.160 0.000 0.999 29 I CA -1.179 60.196 61.300 0.125 0.000 1.163 29 I CB 1.511 39.587 38.000 0.128 0.000 1.316 29 I HN 0.513 nan 8.210 nan 0.000 0.454 30 E N 4.984 125.253 120.200 0.116 0.000 2.558 30 E HA 0.196 4.546 4.350 0.000 0.000 0.255 30 E C 1.118 177.771 176.600 0.088 0.000 0.968 30 E CA 1.344 57.793 56.400 0.082 0.000 0.939 30 E CB 0.333 30.066 29.700 0.055 0.000 0.921 30 E HN 0.788 nan 8.360 nan 0.000 0.477 31 G N 3.051 111.850 108.800 -0.000 0.000 2.199 31 G HA2 -0.288 3.672 3.960 0.000 0.000 0.254 31 G HA3 -0.288 3.672 3.960 0.000 0.000 0.254 31 G C 0.525 175.205 174.900 -0.367 0.000 0.982 31 G CA 0.371 45.376 45.100 -0.158 0.000 0.632 31 G HN 0.596 nan 8.290 nan 0.000 0.529 32 W N -0.430 120.860 121.300 -0.017 0.000 3.231 32 W HA 0.463 5.124 4.660 0.001 0.000 0.234 32 W C 1.591 178.096 176.519 -0.023 0.000 1.099 32 W CA 1.405 58.734 57.345 -0.027 0.000 1.467 32 W CB 0.556 29.990 29.460 -0.043 0.000 0.800 32 W HN 1.184 nan 8.180 nan 0.000 0.739 33 G N 1.191 110.098 108.800 0.179 0.000 2.445 33 G HA2 -0.224 3.737 3.960 0.000 0.000 0.212 33 G HA3 -0.224 3.737 3.960 0.000 0.000 0.212 33 G C -0.717 174.245 174.900 0.103 0.000 1.217 33 G CA -0.362 44.801 45.100 0.105 0.000 1.002 33 G HN -0.051 nan 8.290 nan 0.000 0.574 34 M N 1.320 120.965 119.600 0.074 0.000 2.201 34 M HA 0.597 5.077 4.480 0.000 0.000 0.345 34 M C -0.117 176.219 176.300 0.060 0.000 1.352 34 M CA -0.263 55.072 55.300 0.059 0.000 1.218 34 M CB 0.519 33.144 32.600 0.043 0.000 1.512 34 M HN 0.599 nan 8.290 nan 0.000 0.447 35 V N 8.836 128.783 119.914 0.056 0.000 2.394 35 V HA 0.560 4.680 4.120 0.000 0.000 0.282 35 V C -2.098 174.035 176.094 0.065 0.000 1.031 35 V CA -1.330 60.991 62.300 0.034 0.000 0.881 35 V CB 1.320 33.135 31.823 -0.014 0.000 0.982 35 V HN 0.692 nan 8.190 nan 0.000 0.451 36 P HA 0.367 nan 4.420 nan 0.000 0.293 36 P C -0.686 176.751 177.300 0.228 0.000 1.313 36 P CA -0.297 62.877 63.100 0.123 0.000 0.787 36 P CB 1.296 33.053 31.700 0.096 0.000 0.910 37 S N 3.209 119.010 115.700 0.169 0.000 2.473 37 S HA 0.460 4.930 4.470 0.000 0.000 0.307 37 S C -0.193 174.388 174.600 -0.031 0.000 1.094 37 S CA -0.566 57.695 58.200 0.103 0.000 1.070 37 S CB 0.639 63.920 63.200 0.134 0.000 1.019 37 S HN 0.379 nan 8.310 nan 0.000 0.480 38 N N 1.002 119.597 118.700 -0.175 0.000 2.430 38 N HA 0.792 5.533 4.740 0.000 0.000 0.298 38 N C 0.107 175.304 175.510 -0.520 0.000 1.130 38 N CA -0.428 52.423 53.050 -0.332 0.000 0.894 38 N CB 1.874 40.276 38.487 -0.141 0.000 1.209 38 N HN 0.754 nan 8.380 nan 0.000 0.503 39 G N -0.453 107.579 108.800 -1.280 0.000 2.721 39 G HA2 0.713 4.673 3.960 0.000 0.000 0.296 39 G HA3 0.713 4.673 3.960 0.000 0.000 0.296 39 G C -1.335 172.984 174.900 -0.967 0.000 1.383 39 G CA -0.477 43.959 45.100 -1.107 0.000 0.788 39 G HN 0.324 nan 8.290 nan 0.000 0.500 40 M N -0.070 119.202 119.600 -0.547 0.000 2.550 40 M HA 0.528 5.008 4.480 0.000 0.000 0.292 40 M C -1.464 174.837 176.300 0.002 0.000 1.221 40 M CA -0.527 54.585 55.300 -0.313 0.000 0.873 40 M CB 2.808 35.105 32.600 -0.504 0.000 1.727 40 M HN 0.311 nan 8.290 nan 0.000 0.459 41 I N 1.869 122.492 120.570 0.089 0.000 2.447 41 I HA 0.514 4.685 4.170 0.000 0.000 0.287 41 I C -0.934 175.258 176.117 0.125 0.000 1.023 41 I CA -0.858 60.528 61.300 0.143 0.000 1.083 41 I CB 2.129 40.253 38.000 0.206 0.000 1.245 41 I HN 0.281 nan 8.210 nan 0.000 0.434 42 V N 7.279 127.233 119.914 0.068 0.000 2.495 42 V HA 0.536 4.656 4.120 0.000 0.000 0.298 42 V C -0.187 175.932 176.094 0.040 0.000 1.031 42 V CA -0.502 61.819 62.300 0.035 0.000 0.871 42 V CB 2.150 33.958 31.823 -0.024 0.000 0.988 42 V HN 0.485 nan 8.190 nan 0.000 0.432 43 I N 4.451 125.046 120.570 0.043 0.000 2.498 43 I HA 0.509 4.679 4.170 0.000 0.000 0.290 43 I C -0.388 175.715 176.117 -0.024 0.000 1.032 43 I CA -0.278 61.033 61.300 0.018 0.000 1.073 43 I CB 1.872 39.901 38.000 0.048 0.000 1.251 43 I HN 0.666 nan 8.210 nan 0.000 0.426 44 N N 4.838 123.510 118.700 -0.046 0.000 2.503 44 N HA 0.145 4.885 4.740 0.000 0.000 0.287 44 N C -0.719 174.736 175.510 -0.090 0.000 1.096 44 N CA -0.447 52.560 53.050 -0.071 0.000 0.936 44 N CB 1.248 39.700 38.487 -0.059 0.000 1.570 44 N HN 0.676 nan 8.380 nan 0.000 0.504 45 N N 3.105 121.714 118.700 -0.152 0.000 2.705 45 N HA -0.240 4.500 4.740 0.000 0.000 0.255 45 N C -0.520 174.900 175.510 -0.150 0.000 1.008 45 N CA 1.397 54.337 53.050 -0.182 0.000 0.742 45 N CB -1.374 37.074 38.487 -0.064 0.000 0.906 45 N HN 0.786 nan 8.380 nan 0.000 0.541 46 H N -2.789 116.283 119.070 0.002 0.000 3.179 46 H HA -0.216 4.341 4.556 0.001 0.000 0.250 46 H C -0.303 175.022 175.328 -0.004 0.000 1.142 46 H CA 1.591 57.639 56.048 0.001 0.000 1.165 46 H CB -1.395 28.369 29.762 0.004 0.000 1.253 46 H HN 0.698 nan 8.280 nan 0.000 0.325 47 Q N -0.540 119.293 119.800 0.054 0.000 2.342 47 Q HA 0.788 5.128 4.340 0.000 0.000 0.267 47 Q C -0.333 175.681 176.000 0.024 0.000 1.038 47 Q CA -0.207 55.622 55.803 0.043 0.000 0.832 47 Q CB 2.829 31.582 28.738 0.026 0.000 1.323 47 Q HN 0.339 nan 8.270 nan 0.000 0.448 48 A N 0.928 123.769 122.820 0.034 0.000 2.435 48 A HA 0.890 5.210 4.320 0.000 0.000 0.304 48 A C -1.483 176.136 177.584 0.059 0.000 1.064 48 A CA -0.478 51.581 52.037 0.038 0.000 0.727 48 A CB 1.731 20.752 19.000 0.035 0.000 1.284 48 A HN 0.679 nan 8.150 nan 0.000 0.415 49 A N 0.853 123.707 122.820 0.057 0.000 2.350 49 A HA 0.720 5.040 4.320 0.000 0.000 0.324 49 A C -1.191 176.456 177.584 0.106 0.000 1.118 49 A CA -0.447 51.637 52.037 0.078 0.000 0.783 49 A CB 1.028 20.045 19.000 0.028 0.000 1.236 49 A HN 1.393 nan 8.150 nan 0.000 0.457 50 L N 2.638 123.969 121.223 0.180 0.000 2.296 50 L HA 0.597 4.937 4.340 0.000 0.000 0.286 50 L C -1.034 175.950 176.870 0.189 0.000 1.023 50 L CA -0.251 54.732 54.840 0.238 0.000 0.812 50 L CB 1.140 43.407 42.059 0.346 0.000 1.223 50 L HN 0.601 nan 8.230 nan 0.000 0.421 51 L N 5.322 126.592 121.223 0.078 0.000 2.295 51 L HA 0.496 4.836 4.340 0.000 0.000 0.281 51 L C -1.024 175.892 176.870 0.076 0.000 1.018 51 L CA -0.848 53.969 54.840 -0.038 0.000 0.841 51 L CB 0.899 42.849 42.059 -0.182 0.000 1.218 51 L HN 0.639 nan 8.230 nan 0.000 0.424 52 D N 0.524 121.044 120.400 0.199 0.000 10.739 52 D HA -0.119 4.521 4.640 0.000 0.000 0.334 52 D C -0.115 176.520 176.300 0.559 0.000 3.121 52 D CA 0.930 55.163 54.000 0.388 0.000 2.717 52 D CB 0.170 41.137 40.800 0.278 0.000 1.202 52 D HN 0.728 nan 8.370 nan 0.000 0.937 53 T N -1.723 113.120 114.554 0.483 0.000 2.950 53 T HA 0.801 5.151 4.350 0.000 0.000 0.288 53 T C -2.649 172.193 174.700 0.237 0.000 1.035 53 T CA -1.859 60.412 62.100 0.284 0.000 1.028 53 T CB 2.233 71.137 68.868 0.059 0.000 1.109 53 T HN 0.015 nan 8.240 nan 0.000 0.514 54 P HA 0.148 nan 4.420 nan 0.000 0.272 54 P C 1.017 178.356 177.300 0.064 0.000 1.248 54 P CA -0.492 62.672 63.100 0.107 0.000 0.799 54 P CB 0.395 32.085 31.700 -0.017 0.000 0.997 55 I N -0.364 120.238 120.570 0.053 0.000 2.756 55 I HA -0.165 4.006 4.170 0.000 0.000 0.262 55 I C 0.328 176.456 176.117 0.019 0.000 1.225 55 I CA 1.457 62.779 61.300 0.038 0.000 1.472 55 I CB -0.285 37.737 38.000 0.037 0.000 1.094 55 I HN 0.487 nan 8.210 nan 0.000 0.454 56 N N -2.190 116.507 118.700 -0.005 0.000 2.972 56 N HA 0.148 4.888 4.740 0.000 0.000 0.262 56 N C -0.040 175.434 175.510 -0.059 0.000 1.478 56 N CA -0.653 52.386 53.050 -0.019 0.000 0.841 56 N CB 0.236 38.713 38.487 -0.017 0.000 1.512 56 N HN -0.299 nan 8.380 nan 0.000 0.548 57 D N -0.361 120.004 120.400 -0.058 0.000 2.149 57 D HA 0.016 4.656 4.640 0.000 0.000 0.201 57 D C 1.668 177.827 176.300 -0.234 0.000 0.972 57 D CA 1.599 55.530 54.000 -0.114 0.000 0.835 57 D CB -0.424 40.360 40.800 -0.027 0.000 0.966 57 D HN 0.657 nan 8.370 nan 0.000 0.476 58 A N 0.867 123.596 122.820 -0.151 0.000 1.902 58 A HA -0.205 4.115 4.320 0.000 0.000 0.217 58 A C 2.084 179.554 177.584 -0.191 0.000 1.181 58 A CA 1.257 53.195 52.037 -0.166 0.000 0.623 58 A CB -0.509 18.437 19.000 -0.090 0.000 0.818 58 A HN 0.203 nan 8.150 nan 0.000 0.443 59 Q N -1.040 118.666 119.800 -0.157 0.000 2.230 59 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 59 Q C 2.004 177.870 176.000 -0.224 0.000 0.963 59 Q CA 1.587 57.295 55.803 -0.159 0.000 0.866 59 Q CB -0.274 28.399 28.738 -0.109 0.000 0.931 59 Q HN 0.652 nan 8.270 nan 0.000 0.452 60 T N 1.030 115.428 114.554 -0.261 0.000 2.821 60 T HA -0.172 4.178 4.350 0.000 0.000 0.267 60 T C 1.646 176.093 174.700 -0.421 0.000 1.046 60 T CA 1.291 63.215 62.100 -0.293 0.000 1.139 60 T CB -0.074 68.652 68.868 -0.237 0.000 0.871 60 T HN 0.374 nan 8.240 nan 0.000 0.454 61 E N 0.685 120.475 120.200 -0.683 0.000 2.047 61 E HA -0.118 4.232 4.350 0.000 0.000 0.191 61 E C 2.243 178.678 176.600 -0.275 0.000 0.987 61 E CA 0.888 56.846 56.400 -0.736 0.000 0.799 61 E CB -0.197 29.026 29.700 -0.795 0.000 0.752 61 E HN 0.417 nan 8.360 nan 0.000 0.449 62 M N 0.364 119.835 119.600 -0.216 0.000 2.108 62 M HA -0.188 4.293 4.480 0.000 0.000 0.261 62 M C 2.241 178.497 176.300 -0.073 0.000 1.066 62 M CA 1.196 56.427 55.300 -0.114 0.000 1.107 62 M CB -0.027 32.504 32.600 -0.115 0.000 1.356 62 M HN 0.274 nan 8.290 nan 0.000 0.406 63 L N -0.325 120.816 121.223 -0.136 0.000 2.056 63 L HA -0.095 4.245 4.340 0.000 0.000 0.207 63 L C 2.062 178.941 176.870 0.016 0.000 1.078 63 L CA 1.402 56.178 54.840 -0.108 0.000 0.749 63 L CB -0.558 41.324 42.059 -0.296 0.000 0.901 63 L HN 0.115 nan 8.230 nan 0.000 0.433 64 V N 0.259 120.165 119.914 -0.014 0.000 2.427 64 V HA -0.257 3.864 4.120 0.000 0.000 0.248 64 V C 2.382 178.511 176.094 0.058 0.000 1.051 64 V CA 1.713 64.049 62.300 0.060 0.000 1.048 64 V CB -0.878 31.039 31.823 0.156 0.000 0.666 64 V HN 0.507 nan 8.190 nan 0.000 0.456 65 N N -0.851 117.879 118.700 0.049 0.000 2.069 65 N HA -0.236 4.505 4.740 0.000 0.000 0.191 65 N C 1.442 176.970 175.510 0.030 0.000 1.031 65 N CA 1.838 54.911 53.050 0.037 0.000 0.852 65 N CB -0.498 38.008 38.487 0.033 0.000 1.018 65 N HN 0.711 nan 8.380 nan 0.000 0.423 66 W N 1.871 123.110 121.300 -0.103 0.000 2.335 66 W HA -0.140 4.520 4.660 0.000 0.000 0.311 66 W C 2.012 178.438 176.519 -0.155 0.000 1.213 66 W CA 1.104 58.373 57.345 -0.127 0.000 1.274 66 W CB -0.498 28.875 29.460 -0.144 0.000 1.148 66 W HN -0.207 nan 8.180 nan 0.000 0.498 67 V N 0.560 120.398 119.914 -0.126 0.000 2.332 67 V HA -0.362 3.758 4.120 0.000 0.000 0.248 67 V C 2.209 178.085 176.094 -0.364 0.000 1.055 67 V CA 2.519 64.606 62.300 -0.357 0.000 1.038 67 V CB -1.442 30.332 31.823 -0.082 0.000 0.651 67 V HN 0.257 nan 8.190 nan 0.000 0.450 68 T N -0.274 114.158 114.554 -0.205 0.000 2.770 68 T HA -0.145 4.206 4.350 0.000 0.000 0.263 68 T C 1.596 176.173 174.700 -0.204 0.000 1.039 68 T CA 1.633 63.641 62.100 -0.153 0.000 1.142 68 T CB -0.324 68.505 68.868 -0.065 0.000 0.868 68 T HN 0.507 nan 8.240 nan 0.000 0.435 69 D N 0.914 121.179 120.400 -0.225 0.000 2.194 69 D HA 0.060 4.700 4.640 0.000 0.000 0.204 69 D C 2.224 178.296 176.300 -0.379 0.000 0.964 69 D CA 0.776 54.656 54.000 -0.200 0.000 0.846 69 D CB -0.202 40.530 40.800 -0.113 0.000 0.962 69 D HN 0.279 nan 8.370 nan 0.000 0.490 70 S N -0.221 115.056 115.700 -0.705 0.000 2.468 70 S HA 0.185 4.655 4.470 0.000 0.000 0.226 70 S C 1.967 175.847 174.600 -1.200 0.000 1.051 70 S CA -0.078 57.606 58.200 -0.861 0.000 0.943 70 S CB 0.482 63.115 63.200 -0.945 0.000 0.810 70 S HN 0.143 nan 8.310 nan 0.000 0.509 71 L N 1.194 121.724 121.223 -1.155 0.000 2.509 71 L HA 0.180 4.520 4.340 0.000 0.000 0.222 71 L C -0.145 176.355 176.870 -0.617 0.000 1.123 71 L CA 0.250 54.585 54.840 -0.842 0.000 0.856 71 L CB -0.517 41.146 42.059 -0.660 0.000 0.985 71 L HN 0.408 nan 8.230 nan 0.000 0.456 72 H N -1.163 117.795 119.070 -0.186 0.000 2.770 72 H HA -0.122 4.434 4.556 0.000 0.000 0.309 72 H C 0.189 175.525 175.328 0.013 0.000 1.206 72 H CA 0.584 56.575 56.048 -0.096 0.000 1.147 72 H CB -1.816 27.904 29.762 -0.071 0.000 1.422 72 H HN 0.465 nan 8.280 nan 0.000 0.420 73 A N 0.303 123.130 122.820 0.013 0.000 2.413 73 A HA 0.649 4.969 4.320 0.000 0.000 0.307 73 A C -0.096 177.493 177.584 0.009 0.000 1.087 73 A CA -0.877 51.199 52.037 0.065 0.000 0.750 73 A CB 2.277 21.293 19.000 0.025 0.000 1.296 73 A HN 0.212 nan 8.150 nan 0.000 0.423 74 K N 1.301 121.722 120.400 0.035 0.000 2.235 74 K HA 0.547 4.867 4.320 0.000 0.000 0.266 74 K C -1.154 175.467 176.600 0.034 0.000 0.980 74 K CA -0.458 55.843 56.287 0.023 0.000 0.849 74 K CB 1.313 33.829 32.500 0.026 0.000 1.098 74 K HN 0.451 nan 8.250 nan 0.000 0.445 75 V N 4.541 124.477 119.914 0.038 0.000 2.439 75 V HA 0.017 4.137 4.120 0.000 0.000 0.271 75 V C 1.211 177.346 176.094 0.069 0.000 1.040 75 V CA 0.284 62.621 62.300 0.062 0.000 1.002 75 V CB 0.714 32.583 31.823 0.078 0.000 1.000 75 V HN 1.065 nan 8.190 nan 0.000 0.477 76 T N 0.153 114.757 114.554 0.082 0.000 2.969 76 T HA 0.153 4.503 4.350 0.000 0.000 0.250 76 T C 0.636 175.422 174.700 0.144 0.000 1.021 76 T CA 0.051 62.205 62.100 0.091 0.000 1.003 76 T CB 0.439 69.351 68.868 0.074 0.000 1.040 76 T HN 0.544 nan 8.240 nan 0.000 0.492 77 T N 1.918 116.574 114.554 0.171 0.000 2.893 77 T HA 0.674 5.024 4.350 0.000 0.000 0.293 77 T C -2.006 172.882 174.700 0.312 0.000 1.027 77 T CA -0.557 61.694 62.100 0.252 0.000 0.988 77 T CB 2.089 71.047 68.868 0.150 0.000 1.043 77 T HN 0.262 nan 8.240 nan 0.000 0.461 78 F N 2.800 122.879 119.950 0.215 0.000 2.578 78 F HA 0.793 5.320 4.527 0.001 0.000 0.311 78 F C -1.983 173.960 175.800 0.237 0.000 1.094 78 F CA -1.395 56.713 58.000 0.180 0.000 0.923 78 F CB 1.140 40.223 39.000 0.138 0.000 1.230 78 F HN 0.486 nan 8.300 nan 0.000 0.450 79 I N 7.342 127.422 120.570 -0.818 0.000 2.534 79 I HA 0.362 4.532 4.170 0.000 0.000 0.286 79 I C -2.653 172.989 176.117 -0.791 0.000 1.094 79 I CA -1.789 59.189 61.300 -0.537 0.000 1.055 79 I CB 2.607 40.535 38.000 -0.120 0.000 1.225 79 I HN 0.352 nan 8.210 nan 0.000 0.435 80 P HA 0.191 nan 4.420 nan 0.000 0.290 80 P C -0.329 176.956 177.300 -0.026 0.000 1.275 80 P CA -0.444 62.521 63.100 -0.225 0.000 0.841 80 P CB 1.709 33.436 31.700 0.045 0.000 1.042 81 N N 1.313 120.018 118.700 0.009 0.000 2.300 81 N HA -0.086 4.654 4.740 0.000 0.000 0.179 81 N C 0.405 176.008 175.510 0.155 0.000 1.016 81 N CA 0.933 54.017 53.050 0.057 0.000 0.876 81 N CB 0.217 38.699 38.487 -0.009 0.000 0.979 81 N HN 0.654 nan 8.380 nan 0.000 0.432 82 H N -3.337 115.729 119.070 -0.006 0.000 2.954 82 H HA 0.025 4.581 4.556 0.000 0.000 0.262 82 H C -0.037 175.295 175.328 0.007 0.000 1.515 82 H CA -0.675 55.353 56.048 -0.033 0.000 1.179 82 H CB -0.679 28.987 29.762 -0.160 0.000 1.888 82 H HN 0.121 nan 8.280 nan 0.000 0.645 83 W N 0.697 122.002 121.300 0.008 0.000 3.256 83 W HA 0.267 4.927 4.660 0.000 0.000 0.269 83 W C -0.664 175.896 176.519 0.069 0.000 1.310 83 W CA -0.323 57.026 57.345 0.007 0.000 1.673 83 W CB -1.038 28.429 29.460 0.013 0.000 1.115 83 W HN 0.387 nan 8.180 nan 0.000 0.686 84 H N 0.032 118.764 119.070 -0.563 0.000 2.757 84 H HA 0.133 4.690 4.556 0.001 0.000 0.370 84 H C 1.878 177.084 175.328 -0.205 0.000 1.172 84 H CA 0.185 55.925 56.048 -0.513 0.000 1.426 84 H CB 1.253 30.782 29.762 -0.389 0.000 1.438 84 H HN 0.037 nan 8.280 nan 0.000 0.612 85 G N 1.022 109.827 108.800 0.009 0.000 2.450 85 G HA2 -0.284 3.677 3.960 0.000 0.000 0.220 85 G HA3 -0.284 3.677 3.960 0.000 0.000 0.220 85 G C 1.006 175.923 174.900 0.028 0.000 1.130 85 G CA 1.019 46.138 45.100 0.032 0.000 0.760 85 G HN 0.841 nan 8.290 nan 0.000 0.557 86 D N -0.469 119.936 120.400 0.009 0.000 2.352 86 D HA 0.043 4.683 4.640 0.000 0.000 0.232 86 D C 1.574 177.886 176.300 0.020 0.000 1.055 86 D CA 0.160 54.183 54.000 0.038 0.000 0.891 86 D CB -0.442 40.408 40.800 0.083 0.000 0.897 86 D HN 0.349 nan 8.370 nan 0.000 0.529 87 C N -0.120 119.175 119.300 -0.010 0.000 2.683 87 C HA 0.287 4.748 4.460 0.000 0.000 0.491 87 C C 1.874 177.003 174.990 0.231 0.000 1.342 87 C CA -0.329 58.709 59.018 0.033 0.000 2.476 87 C CB 0.033 27.652 27.740 -0.202 0.000 3.150 87 C HN 0.484 nan 8.230 nan 0.000 0.551 88 I N -0.874 119.797 120.570 0.168 0.000 3.966 88 I HA 0.438 4.608 4.170 0.000 0.000 0.324 88 I C 1.546 177.721 176.117 0.096 0.000 1.517 88 I CA 0.430 61.851 61.300 0.200 0.000 1.117 88 I CB -0.546 37.588 38.000 0.225 0.000 1.190 88 I HN 0.093 nan 8.210 nan 0.000 0.466 89 G N 1.720 110.566 108.800 0.076 0.000 2.450 89 G HA2 -0.147 3.813 3.960 0.000 0.000 0.220 89 G HA3 -0.147 3.813 3.960 0.000 0.000 0.220 89 G C 1.287 176.197 174.900 0.018 0.000 1.130 89 G CA 0.947 46.076 45.100 0.050 0.000 0.760 89 G HN 0.581 nan 8.290 nan 0.000 0.557 90 G N -0.265 108.526 108.800 -0.015 0.000 3.502 90 G HA2 0.281 4.242 3.960 0.000 0.000 0.267 90 G HA3 0.281 4.242 3.960 0.000 0.000 0.267 90 G C 1.242 176.097 174.900 -0.075 0.000 1.090 90 G CA 0.026 45.102 45.100 -0.039 0.000 0.795 90 G HN 0.286 nan 8.290 nan 0.000 0.535 91 L N 1.323 122.471 121.223 -0.124 0.000 2.131 91 L HA 0.130 4.471 4.340 0.000 0.000 0.210 91 L C 2.538 179.356 176.870 -0.087 0.000 1.092 91 L CA 2.174 56.892 54.840 -0.204 0.000 0.759 91 L CB -0.580 41.404 42.059 -0.125 0.000 0.903 91 L HN 0.148 nan 8.230 nan 0.000 0.435 92 G N -1.537 107.253 108.800 -0.016 0.000 2.440 92 G HA2 -0.390 3.571 3.960 0.000 0.000 0.218 92 G HA3 -0.390 3.571 3.960 0.000 0.000 0.218 92 G C 1.564 176.471 174.900 0.011 0.000 1.154 92 G CA 1.008 46.109 45.100 0.001 0.000 0.767 92 G HN 0.539 nan 8.290 nan 0.000 0.552 93 Y N 1.242 121.495 120.300 -0.078 0.000 2.114 93 Y HA -0.074 4.477 4.550 0.000 0.000 0.284 93 Y C 2.624 178.474 175.900 -0.083 0.000 1.143 93 Y CA 1.497 59.554 58.100 -0.072 0.000 1.135 93 Y CB -0.338 38.077 38.460 -0.075 0.000 0.980 93 Y HN 0.104 nan 8.280 nan 0.000 0.499 94 L N 0.076 121.252 121.223 -0.079 0.000 2.042 94 L HA -0.307 4.033 4.340 0.000 0.000 0.210 94 L C 2.529 179.292 176.870 -0.179 0.000 1.076 94 L CA 1.898 56.636 54.840 -0.170 0.000 0.749 94 L CB -0.777 41.169 42.059 -0.189 0.000 0.893 94 L HN 0.369 nan 8.230 nan 0.000 0.432 95 Q N -0.242 119.478 119.800 -0.133 0.000 2.119 95 Q HA -0.158 4.183 4.340 0.000 0.000 0.201 95 Q C 2.281 178.215 176.000 -0.111 0.000 0.972 95 Q CA 1.087 56.835 55.803 -0.092 0.000 0.847 95 Q CB -0.063 28.639 28.738 -0.059 0.000 0.903 95 Q HN 0.521 nan 8.270 nan 0.000 0.433 96 R N 0.484 120.896 120.500 -0.147 0.000 2.189 96 R HA -0.029 4.311 4.340 0.000 0.000 0.223 96 R C 1.430 177.625 176.300 -0.176 0.000 1.092 96 R CA 0.602 56.616 56.100 -0.142 0.000 0.989 96 R CB 0.023 30.231 30.300 -0.153 0.000 0.876 96 R HN -0.004 nan 8.270 nan 0.000 0.457 97 K N -0.084 120.164 120.400 -0.253 0.000 2.444 97 K HA 0.097 4.418 4.320 0.000 0.000 0.193 97 K C 1.019 177.547 176.600 -0.120 0.000 1.024 97 K CA 0.659 56.811 56.287 -0.225 0.000 1.077 97 K CB 0.538 32.854 32.500 -0.306 0.000 0.833 97 K HN 0.411 nan 8.250 nan 0.000 0.517 98 G N 1.134 109.881 108.800 -0.087 0.000 2.148 98 G HA2 -0.253 3.707 3.960 0.000 0.000 0.254 98 G HA3 -0.253 3.707 3.960 0.000 0.000 0.254 98 G C 0.259 175.154 174.900 -0.009 0.000 0.981 98 G CA 0.265 45.342 45.100 -0.039 0.000 0.670 98 G HN 0.141 nan 8.290 nan 0.000 0.528 99 V N 1.340 121.246 119.914 -0.013 0.000 2.740 99 V HA 0.286 4.406 4.120 0.000 0.000 0.303 99 V C 0.727 176.870 176.094 0.082 0.000 1.054 99 V CA -0.004 62.324 62.300 0.047 0.000 1.106 99 V CB 1.557 33.409 31.823 0.048 0.000 0.957 99 V HN 0.377 nan 8.190 nan 0.000 0.486 100 Q N 2.524 122.400 119.800 0.127 0.000 2.267 100 Q HA 0.444 4.784 4.340 0.000 0.000 0.255 100 Q C -0.339 175.720 176.000 0.099 0.000 0.923 100 Q CA 0.032 55.895 55.803 0.101 0.000 0.925 100 Q CB 1.664 30.471 28.738 0.114 0.000 1.195 100 Q HN 0.779 nan 8.270 nan 0.000 0.417 101 S N 2.307 118.016 115.700 0.016 0.000 2.501 101 S HA 0.650 5.120 4.470 0.000 0.000 0.301 101 S C -1.131 173.350 174.600 -0.198 0.000 1.096 101 S CA -0.484 57.783 58.200 0.112 0.000 1.063 101 S CB 0.602 63.967 63.200 0.274 0.000 1.042 101 S HN 0.333 nan 8.310 nan 0.000 0.494 102 Y N 0.893 121.306 120.300 0.189 0.000 2.391 102 Y HA 0.731 5.281 4.550 0.001 0.000 0.341 102 Y C 0.196 176.205 175.900 0.183 0.000 0.965 102 Y CA -0.667 57.550 58.100 0.195 0.000 1.067 102 Y CB 1.800 40.328 38.460 0.113 0.000 1.199 102 Y HN 0.824 nan 8.280 nan 0.000 0.450 103 A N 2.147 125.150 122.820 0.304 0.000 2.610 103 A HA 0.474 4.794 4.320 0.000 0.000 0.291 103 A C -1.340 176.095 177.584 -0.247 0.000 1.086 103 A CA -1.028 51.087 52.037 0.130 0.000 0.677 103 A CB 1.259 20.295 19.000 0.061 0.000 1.278 103 A HN 0.644 nan 8.150 nan 0.000 0.414 104 N N 0.162 118.556 118.700 -0.510 0.000 2.407 104 N HA -0.008 4.732 4.740 0.000 0.000 0.250 104 N C 0.842 176.052 175.510 -0.499 0.000 1.236 104 N CA 0.487 52.964 53.050 -0.955 0.000 0.879 104 N CB 1.278 39.425 38.487 -0.567 0.000 1.088 104 N HN 0.726 nan 8.380 nan 0.000 0.450 105 Q N 3.391 122.903 119.800 -0.480 0.000 2.234 105 Q HA -0.081 4.260 4.340 0.000 0.000 0.206 105 Q C 1.579 177.447 176.000 -0.220 0.000 0.980 105 Q CA 1.842 57.494 55.803 -0.253 0.000 0.869 105 Q CB -0.039 28.589 28.738 -0.183 0.000 0.912 105 Q HN 0.817 nan 8.270 nan 0.000 0.436 106 M N -1.380 118.048 119.600 -0.286 0.000 2.229 106 M HA -0.101 4.379 4.480 0.000 0.000 0.264 106 M C 1.803 178.010 176.300 -0.155 0.000 1.063 106 M CA 1.603 56.766 55.300 -0.228 0.000 1.114 106 M CB -0.125 32.292 32.600 -0.305 0.000 1.387 106 M HN 0.113 nan 8.290 nan 0.000 0.420 107 T N 1.129 115.606 114.554 -0.128 0.000 2.812 107 T HA -0.012 4.338 4.350 0.000 0.000 0.264 107 T C 1.792 176.478 174.700 -0.023 0.000 1.042 107 T CA 1.069 63.164 62.100 -0.008 0.000 1.140 107 T CB -0.202 68.682 68.868 0.027 0.000 0.870 107 T HN 0.293 nan 8.240 nan 0.000 0.445 108 I N 1.409 121.944 120.570 -0.058 0.000 2.179 108 I HA -0.188 3.982 4.170 0.000 0.000 0.242 108 I C 2.254 178.327 176.117 -0.074 0.000 1.088 108 I CA 1.226 62.498 61.300 -0.048 0.000 1.357 108 I CB -0.325 37.639 38.000 -0.060 0.000 1.051 108 I HN 0.140 nan 8.210 nan 0.000 0.409 109 D N 0.798 121.138 120.400 -0.100 0.000 2.117 109 D HA -0.150 4.491 4.640 0.000 0.000 0.197 109 D C 2.309 178.520 176.300 -0.147 0.000 0.987 109 D CA 1.281 55.214 54.000 -0.112 0.000 0.829 109 D CB -0.318 40.413 40.800 -0.115 0.000 0.961 109 D HN 0.306 nan 8.370 nan 0.000 0.460 110 L N 0.542 121.649 121.223 -0.193 0.000 2.093 110 L HA -0.084 4.256 4.340 0.000 0.000 0.208 110 L C 2.523 179.216 176.870 -0.294 0.000 1.085 110 L CA 0.980 55.619 54.840 -0.335 0.000 0.755 110 L CB -0.396 41.330 42.059 -0.554 0.000 0.904 110 L HN -0.028 nan 8.230 nan 0.000 0.435 111 A N 0.228 122.962 122.820 -0.144 0.000 1.902 111 A HA -0.216 4.104 4.320 0.000 0.000 0.217 111 A C 2.337 179.881 177.584 -0.068 0.000 1.181 111 A CA 1.664 53.667 52.037 -0.056 0.000 0.623 111 A CB -0.316 18.698 19.000 0.022 0.000 0.818 111 A HN 0.306 nan 8.150 nan 0.000 0.443 112 K N -0.586 119.769 120.400 -0.075 0.000 2.026 112 K HA -0.175 4.145 4.320 0.000 0.000 0.208 112 K C 2.149 178.701 176.600 -0.079 0.000 1.048 112 K CA 1.539 57.787 56.287 -0.064 0.000 0.929 112 K CB -0.148 32.314 32.500 -0.064 0.000 0.713 112 K HN 0.735 nan 8.250 nan 0.000 0.439 113 E N 1.416 121.548 120.200 -0.115 0.000 2.204 113 E HA -0.171 4.179 4.350 0.000 0.000 0.194 113 E C 0.823 177.344 176.600 -0.131 0.000 0.989 113 E CA 1.168 57.494 56.400 -0.123 0.000 0.824 113 E CB 0.229 29.834 29.700 -0.158 0.000 0.756 113 E HN 0.118 nan 8.360 nan 0.000 0.477 114 K N -0.385 119.919 120.400 -0.159 0.000 2.437 114 K HA 0.183 4.503 4.320 0.000 0.000 0.205 114 K C 0.391 176.963 176.600 -0.048 0.000 1.026 114 K CA 0.379 56.585 56.287 -0.135 0.000 1.153 114 K CB 0.931 33.266 32.500 -0.275 0.000 0.863 114 K HN 0.243 nan 8.250 nan 0.000 0.502 115 G N 1.938 110.717 108.800 -0.035 0.000 2.323 115 G HA2 -0.270 3.690 3.960 0.000 0.000 0.292 115 G HA3 -0.270 3.690 3.960 0.000 0.000 0.292 115 G C -0.155 174.757 174.900 0.019 0.000 1.040 115 G CA 0.237 45.333 45.100 -0.007 0.000 0.942 115 G HN 0.194 nan 8.290 nan 0.000 0.506 116 L N -0.522 120.717 121.223 0.027 0.000 2.304 116 L HA 0.608 4.948 4.340 0.000 0.000 0.268 116 L C -1.694 175.204 176.870 0.046 0.000 1.010 116 L CA -2.725 52.152 54.840 0.062 0.000 0.813 116 L CB 1.285 43.412 42.059 0.113 0.000 1.315 116 L HN -0.101 nan 8.230 nan 0.000 0.445 117 P HA 0.089 nan 4.420 nan 0.000 0.268 117 P C -0.996 176.331 177.300 0.046 0.000 1.205 117 P CA -0.093 63.028 63.100 0.036 0.000 0.771 117 P CB 0.652 32.371 31.700 0.031 0.000 0.858 118 V N 5.251 125.180 119.914 0.025 0.000 2.384 118 V HA 0.306 4.426 4.120 0.000 0.000 0.287 118 V C -2.101 174.009 176.094 0.026 0.000 1.020 118 V CA -2.021 60.293 62.300 0.024 0.000 0.850 118 V CB 1.255 33.074 31.823 -0.007 0.000 0.987 118 V HN 0.500 nan 8.190 nan 0.000 0.436 119 P HA 0.174 nan 4.420 nan 0.000 0.267 119 P C 0.137 177.427 177.300 -0.017 0.000 1.200 119 P CA -0.077 63.062 63.100 0.064 0.000 0.772 119 P CB 0.889 32.657 31.700 0.113 0.000 0.855 120 E N -0.051 120.107 120.200 -0.072 0.000 2.190 120 E HA -0.035 4.315 4.350 0.000 0.000 0.191 120 E C 0.225 176.613 176.600 -0.354 0.000 0.978 120 E CA 1.129 57.392 56.400 -0.229 0.000 0.839 120 E CB -0.166 29.292 29.700 -0.404 0.000 0.787 120 E HN 0.548 nan 8.360 nan 0.000 0.473 121 H N -0.250 118.731 119.070 -0.149 0.000 2.481 121 H HA 0.586 5.142 4.556 0.001 0.000 0.333 121 H C -0.039 175.307 175.328 0.030 0.000 1.066 121 H CA -0.540 55.458 56.048 -0.083 0.000 1.209 121 H CB 1.636 31.279 29.762 -0.198 0.000 1.445 121 H HN 0.128 nan 8.280 nan 0.000 0.488 122 G N 2.270 111.160 108.800 0.150 0.000 2.473 122 G HA2 0.552 4.512 3.960 0.000 0.000 0.321 122 G HA3 0.552 4.512 3.960 0.000 0.000 0.321 122 G C -1.273 173.739 174.900 0.187 0.000 1.200 122 G CA -0.679 44.471 45.100 0.084 0.000 0.963 122 G HN 0.491 nan 8.290 nan 0.000 0.483 123 F N -1.183 118.807 119.950 0.068 0.000 2.601 123 F HA 0.645 5.172 4.527 0.001 0.000 0.309 123 F C 0.751 176.571 175.800 0.034 0.000 1.089 123 F CA -0.571 57.465 58.000 0.059 0.000 0.940 123 F CB 1.523 40.563 39.000 0.067 0.000 1.273 123 F HN 0.526 nan 8.300 nan 0.000 0.450 124 T N -3.100 111.578 114.554 0.206 0.000 3.033 124 T HA 0.172 4.523 4.350 0.000 0.000 0.248 124 T C 0.505 175.367 174.700 0.269 0.000 1.040 124 T CA 1.048 63.203 62.100 0.092 0.000 1.133 124 T CB -0.005 68.897 68.868 0.056 0.000 0.895 124 T HN 0.655 nan 8.240 nan 0.000 0.465 125 D N 1.053 121.690 120.400 0.396 0.000 2.504 125 D HA 0.215 4.855 4.640 0.000 0.000 0.276 125 D C 0.683 177.240 176.300 0.427 0.000 1.073 125 D CA 0.665 54.905 54.000 0.400 0.000 0.905 125 D CB 1.150 42.109 40.800 0.265 0.000 1.350 125 D HN 0.553 nan 8.370 nan 0.000 0.496 126 S N -0.101 115.733 115.700 0.224 0.000 2.588 126 S HA 0.669 5.139 4.470 0.000 0.000 0.269 126 S C -1.493 172.814 174.600 -0.487 0.000 1.157 126 S CA -0.891 57.164 58.200 -0.242 0.000 0.824 126 S CB 2.668 65.714 63.200 -0.256 0.000 1.126 126 S HN 0.058 nan 8.310 nan 0.000 0.464 127 L N 0.536 121.267 121.223 -0.821 0.000 2.549 127 L HA 0.702 5.042 4.340 0.000 0.000 0.259 127 L C -1.314 175.263 176.870 -0.488 0.000 0.934 127 L CA 0.100 54.593 54.840 -0.578 0.000 0.865 127 L CB 2.261 43.937 42.059 -0.638 0.000 1.352 127 L HN 0.915 nan 8.230 nan 0.000 0.410 128 T N 3.782 118.154 114.554 -0.304 0.000 2.758 128 T HA 0.610 4.960 4.350 0.000 0.000 0.285 128 T C -0.657 173.890 174.700 -0.255 0.000 0.981 128 T CA -0.315 61.638 62.100 -0.245 0.000 0.965 128 T CB 1.256 70.034 68.868 -0.148 0.000 0.927 128 T HN 0.354 nan 8.240 nan 0.000 0.448 129 V N 3.395 123.129 119.914 -0.300 0.000 2.394 129 V HA 0.473 4.594 4.120 0.000 0.000 0.282 129 V C 0.385 176.321 176.094 -0.262 0.000 1.031 129 V CA -0.632 61.431 62.300 -0.395 0.000 0.881 129 V CB 1.757 33.241 31.823 -0.565 0.000 0.982 129 V HN 0.890 nan 8.190 nan 0.000 0.451 130 S N 5.048 120.618 115.700 -0.217 0.000 2.438 130 S HA 0.505 4.975 4.470 0.000 0.000 0.293 130 S C -0.621 173.905 174.600 -0.124 0.000 1.141 130 S CA -0.541 57.575 58.200 -0.141 0.000 1.080 130 S CB 0.678 63.817 63.200 -0.102 0.000 0.978 130 S HN 0.584 nan 8.310 nan 0.000 0.479 131 L N 5.565 126.727 121.223 -0.101 0.000 2.353 131 L HA 0.454 4.794 4.340 0.000 0.000 0.269 131 L C 0.107 176.946 176.870 -0.052 0.000 1.085 131 L CA 0.500 55.297 54.840 -0.071 0.000 0.938 131 L CB -0.250 41.770 42.059 -0.065 0.000 1.312 131 L HN 0.876 nan 8.230 nan 0.000 0.429 132 D N 3.609 123.984 120.400 -0.041 0.000 2.751 132 D HA -0.191 4.449 4.640 0.000 0.000 0.233 132 D C 1.115 177.392 176.300 -0.037 0.000 1.149 132 D CA 1.723 55.705 54.000 -0.030 0.000 0.682 132 D CB -0.921 39.867 40.800 -0.021 0.000 1.068 132 D HN 1.068 nan 8.370 nan 0.000 0.429 133 G N -1.354 107.418 108.800 -0.046 0.000 2.391 133 G HA2 -0.302 3.659 3.960 0.000 0.000 0.204 133 G HA3 -0.302 3.659 3.960 0.000 0.000 0.204 133 G C 0.431 175.298 174.900 -0.054 0.000 1.012 133 G CA 0.127 45.200 45.100 -0.044 0.000 0.651 133 G HN 0.495 nan 8.290 nan 0.000 0.494 134 M N 3.742 123.304 119.600 -0.064 0.000 2.146 134 M HA 0.458 4.939 4.480 0.000 0.000 0.352 134 M C -2.313 173.932 176.300 -0.091 0.000 1.343 134 M CA -1.876 53.378 55.300 -0.076 0.000 1.115 134 M CB 1.188 33.741 32.600 -0.078 0.000 1.657 134 M HN 0.070 nan 8.290 nan 0.000 0.471 135 P HA 0.257 nan 4.420 nan 0.000 0.286 135 P C -1.503 175.723 177.300 -0.125 0.000 1.269 135 P CA -0.117 62.921 63.100 -0.102 0.000 0.787 135 P CB 0.500 32.156 31.700 -0.074 0.000 0.920 136 L N 3.519 124.662 121.223 -0.134 0.000 2.295 136 L HA 0.383 4.724 4.340 0.000 0.000 0.281 136 L C 0.557 177.349 176.870 -0.129 0.000 1.018 136 L CA -0.420 54.343 54.840 -0.130 0.000 0.841 136 L CB 0.966 42.944 42.059 -0.136 0.000 1.218 136 L HN 0.210 nan 8.230 nan 0.000 0.424 137 Q N 2.799 122.568 119.800 -0.052 0.000 2.331 137 Q HA 0.374 4.714 4.340 0.000 0.000 0.257 137 Q C -0.936 174.975 176.000 -0.149 0.000 0.957 137 Q CA -0.490 55.265 55.803 -0.079 0.000 0.923 137 Q CB 2.053 30.928 28.738 0.229 0.000 1.212 137 Q HN 0.631 nan 8.270 nan 0.000 0.443 138 C N 3.145 122.183 119.300 -0.436 0.000 2.358 138 C HA 0.606 5.066 4.460 0.000 0.000 0.342 138 C C -0.618 174.010 174.990 -0.603 0.000 1.234 138 C CA -0.666 58.137 59.018 -0.357 0.000 1.969 138 C CB -0.296 27.132 27.740 -0.520 0.000 2.346 138 C HN 0.702 nan 8.230 nan 0.000 0.525 139 Y N 0.221 120.596 120.300 0.125 0.000 2.524 139 Y HA 0.464 5.014 4.550 0.000 0.000 0.347 139 Y C -0.491 175.646 175.900 0.396 0.000 1.005 139 Y CA -0.775 57.464 58.100 0.233 0.000 1.025 139 Y CB 1.208 39.813 38.460 0.242 0.000 1.275 139 Y HN 0.658 nan 8.280 nan 0.000 0.460 140 Y N 3.586 124.164 120.300 0.464 0.000 2.356 140 Y HA 0.509 5.060 4.550 0.000 0.000 0.334 140 Y C -0.680 175.359 175.900 0.232 0.000 0.958 140 Y CA -1.133 57.151 58.100 0.307 0.000 1.196 140 Y CB 0.648 39.251 38.460 0.239 0.000 1.137 140 Y HN 0.682 nan 8.280 nan 0.000 0.485 141 L N 6.057 127.071 121.223 -0.349 0.000 2.857 141 L HA 0.561 4.901 4.340 0.000 0.000 0.249 141 L C 0.653 177.243 176.870 -0.467 0.000 1.172 141 L CA 0.286 54.947 54.840 -0.299 0.000 0.980 141 L CB -0.086 41.911 42.059 -0.104 0.000 1.299 141 L HN 0.927 nan 8.230 nan 0.000 0.535 142 G N -0.758 107.450 108.800 -0.986 0.000 2.355 142 G HA2 0.138 4.098 3.960 0.000 0.000 0.619 142 G HA3 0.138 4.098 3.960 0.000 0.000 0.619 142 G C -0.376 174.344 174.900 -0.299 0.000 1.337 142 G CA -0.658 44.113 45.100 -0.548 0.000 0.993 142 G HN 0.143 nan 8.290 nan 0.000 0.599 143 G N -0.960 107.817 108.800 -0.038 0.000 2.572 143 G HA2 0.789 4.750 3.960 0.000 0.000 0.261 143 G HA3 0.789 4.750 3.960 0.000 0.000 0.261 143 G C 0.780 175.608 174.900 -0.120 0.000 1.197 143 G CA 0.866 45.963 45.100 -0.005 0.000 0.870 143 G HN 1.965 nan 8.290 nan 0.000 0.548 144 G N -1.022 107.580 108.800 -0.330 0.000 3.349 144 G HA2 0.179 4.139 3.960 0.000 0.000 0.155 144 G HA3 0.179 4.139 3.960 0.000 0.000 0.155 144 G C 0.843 174.939 174.900 -1.340 0.000 1.219 144 G CA 0.732 45.312 45.100 -0.866 0.000 1.356 144 G HN 0.762 nan 8.290 nan 0.000 0.687 145 H N 0.972 118.950 119.070 -1.821 0.000 2.422 145 H HA 0.449 5.005 4.556 0.000 0.000 0.298 145 H C 0.827 175.721 175.328 -0.724 0.000 1.098 145 H CA 2.127 57.355 56.048 -1.368 0.000 1.315 145 H CB -0.063 29.168 29.762 -0.886 0.000 1.382 145 H HN 0.603 nan 8.280 nan 0.000 0.523 146 A N -1.067 121.314 122.820 -0.731 0.000 2.498 146 A HA 0.399 4.719 4.320 0.000 0.000 0.298 146 A C 1.157 178.588 177.584 -0.255 0.000 1.075 146 A CA -0.133 51.574 52.037 -0.551 0.000 0.714 146 A CB 0.752 19.311 19.000 -0.735 0.000 1.299 146 A HN 0.437 nan 8.150 nan 0.000 0.407 147 T N -1.710 112.793 114.554 -0.085 0.000 3.035 147 T HA -0.063 4.288 4.350 0.000 0.000 0.268 147 T C 0.542 175.291 174.700 0.081 0.000 1.109 147 T CA 1.609 63.715 62.100 0.010 0.000 1.119 147 T CB -0.269 68.615 68.868 0.027 0.000 0.900 147 T HN 0.692 nan 8.240 nan 0.000 0.503 148 D N 1.405 121.833 120.400 0.047 0.000 2.395 148 D HA -0.008 4.632 4.640 0.000 0.000 0.213 148 D C 0.206 176.572 176.300 0.111 0.000 1.110 148 D CA -0.598 53.405 54.000 0.006 0.000 0.835 148 D CB -0.950 39.859 40.800 0.015 0.000 0.965 148 D HN 0.715 nan 8.370 nan 0.000 0.505 149 N N 1.452 120.209 118.700 0.095 0.000 2.454 149 N HA 0.137 4.878 4.740 0.000 0.000 0.254 149 N C 0.510 176.156 175.510 0.226 0.000 1.228 149 N CA -0.235 52.868 53.050 0.088 0.000 0.900 149 N CB 1.101 39.514 38.487 -0.124 0.000 1.089 149 N HN 0.250 nan 8.380 nan 0.000 0.449 150 I N -1.934 118.762 120.570 0.211 0.000 3.237 150 I HA 0.712 4.882 4.170 0.000 0.000 0.308 150 I C -0.297 175.915 176.117 0.157 0.000 1.093 150 I CA -1.364 60.102 61.300 0.276 0.000 1.001 150 I CB 1.712 39.931 38.000 0.366 0.000 1.245 150 I HN 0.415 nan 8.210 nan 0.000 0.485 151 V N 0.059 120.098 119.914 0.207 0.000 3.001 151 V HA 0.773 4.893 4.120 0.000 0.000 0.314 151 V C -0.669 175.537 176.094 0.186 0.000 1.099 151 V CA -0.781 61.589 62.300 0.118 0.000 0.989 151 V CB 1.603 33.472 31.823 0.077 0.000 1.040 151 V HN 0.628 nan 8.190 nan 0.000 0.434 152 V N 2.827 122.831 119.914 0.151 0.000 2.444 152 V HA 0.439 4.559 4.120 0.000 0.000 0.294 152 V C -0.844 175.353 176.094 0.173 0.000 1.022 152 V CA -0.313 62.093 62.300 0.177 0.000 0.850 152 V CB 1.748 33.676 31.823 0.175 0.000 0.992 152 V HN 1.045 nan 8.190 nan 0.000 0.426 153 W N 6.913 128.188 121.300 -0.041 0.000 2.529 153 W HA 0.638 5.298 4.660 0.000 0.000 0.321 153 W C -1.740 174.767 176.519 -0.019 0.000 1.047 153 W CA -0.966 56.305 57.345 -0.124 0.000 1.216 153 W CB 1.684 31.052 29.460 -0.154 0.000 1.357 153 W HN 0.433 nan 8.180 nan 0.000 0.489 154 L N 9.519 130.323 121.223 -0.700 0.000 2.335 154 L HA 0.229 4.569 4.340 0.000 0.000 0.268 154 L C -1.239 174.992 176.870 -1.065 0.000 1.037 154 L CA -1.799 52.655 54.840 -0.644 0.000 0.895 154 L CB 1.197 43.017 42.059 -0.398 0.000 1.266 154 L HN 0.256 nan 8.230 nan 0.000 0.439 155 P HA -0.190 nan 4.420 nan 0.000 0.216 155 P C 1.486 178.578 177.300 -0.348 0.000 1.150 155 P CA 1.507 64.213 63.100 -0.658 0.000 0.843 155 P CB -0.023 31.603 31.700 -0.124 0.000 0.787 156 T N -3.212 111.181 114.554 -0.268 0.000 3.035 156 T HA -0.037 4.313 4.350 0.000 0.000 0.268 156 T C 1.312 175.912 174.700 -0.167 0.000 1.109 156 T CA 0.890 62.893 62.100 -0.161 0.000 1.119 156 T CB -0.436 68.357 68.868 -0.125 0.000 0.900 156 T HN 0.098 nan 8.240 nan 0.000 0.503 157 E N 0.775 120.824 120.200 -0.251 0.000 2.526 157 E HA 0.190 4.540 4.350 0.000 0.000 0.208 157 E C 0.098 176.593 176.600 -0.175 0.000 0.997 157 E CA -0.174 56.117 56.400 -0.182 0.000 0.961 157 E CB -0.241 29.344 29.700 -0.193 0.000 1.030 157 E HN 0.618 nan 8.360 nan 0.000 0.483 158 N N 0.849 119.350 118.700 -0.332 0.000 2.727 158 N HA -0.194 4.546 4.740 0.000 0.000 0.249 158 N C -0.965 174.494 175.510 -0.085 0.000 1.048 158 N CA 0.439 53.356 53.050 -0.223 0.000 0.714 158 N CB -1.181 37.373 38.487 0.112 0.000 0.959 158 N HN 0.234 nan 8.380 nan 0.000 0.544 159 I N 0.504 120.906 120.570 -0.280 0.000 2.378 159 I HA 0.369 4.539 4.170 0.000 0.000 0.291 159 I C -0.432 175.715 176.117 0.050 0.000 0.992 159 I CA -0.942 60.351 61.300 -0.013 0.000 1.154 159 I CB 1.514 39.479 38.000 -0.059 0.000 1.315 159 I HN -0.017 nan 8.210 nan 0.000 0.448 160 L N 7.432 128.803 121.223 0.246 0.000 2.305 160 L HA 0.473 4.813 4.340 0.000 0.000 0.284 160 L C -1.150 175.839 176.870 0.198 0.000 1.013 160 L CA -0.209 54.769 54.840 0.229 0.000 0.819 160 L CB 1.091 43.231 42.059 0.134 0.000 1.227 160 L HN 0.379 nan 8.230 nan 0.000 0.417 161 F N 4.836 124.787 119.950 0.001 0.000 2.334 161 F HA 0.516 5.044 4.527 0.000 0.000 0.365 161 F C 1.063 176.865 175.800 0.003 0.000 1.124 161 F CA -0.865 57.128 58.000 -0.012 0.000 1.166 161 F CB 0.975 39.955 39.000 -0.034 0.000 1.355 161 F HN 0.599 nan 8.300 nan 0.000 0.532 162 G N 3.152 111.845 108.800 -0.178 0.000 2.494 162 G HA2 0.345 4.305 3.960 0.000 0.000 0.216 162 G HA3 0.345 4.305 3.960 0.000 0.000 0.216 162 G C 0.886 175.518 174.900 -0.447 0.000 1.140 162 G CA 0.513 45.481 45.100 -0.220 0.000 0.801 162 G HN 1.278 nan 8.290 nan 0.000 0.536 163 G N -1.123 107.167 108.800 -0.851 0.000 2.642 163 G HA2 -0.270 3.691 3.960 0.000 0.000 0.231 163 G HA3 -0.270 3.691 3.960 0.000 0.000 0.231 163 G C 0.884 175.576 174.900 -0.346 0.000 1.338 163 G CA -0.036 44.600 45.100 -0.774 0.000 0.883 163 G HN 0.652 nan 8.290 nan 0.000 0.570 164 C N 0.853 119.995 119.300 -0.262 0.000 2.491 164 C HA 0.140 4.600 4.460 0.000 0.000 0.277 164 C C 2.920 177.746 174.990 -0.274 0.000 1.455 164 C CA 1.674 60.498 59.018 -0.324 0.000 1.758 164 C CB -1.927 25.460 27.740 -0.589 0.000 1.745 164 C HN 0.687 nan 8.230 nan 0.000 0.558 165 M N -0.627 118.877 119.600 -0.161 0.000 2.557 165 M HA 0.143 4.624 4.480 0.000 0.000 0.259 165 M C 0.095 176.587 176.300 0.320 0.000 1.086 165 M CA 1.635 56.937 55.300 0.002 0.000 1.096 165 M CB -0.284 32.279 32.600 -0.062 0.000 1.424 165 M HN 0.186 nan 8.290 nan 0.000 0.488 166 L N 1.853 123.157 121.223 0.135 0.000 2.329 166 L HA 0.579 4.920 4.340 0.000 0.000 0.279 166 L C -0.296 176.650 176.870 0.126 0.000 1.014 166 L CA -1.045 53.881 54.840 0.143 0.000 0.814 166 L CB 1.410 43.520 42.059 0.084 0.000 1.257 166 L HN -0.003 nan 8.230 nan 0.000 0.424 167 K N 2.083 122.561 120.400 0.129 0.000 2.123 167 K HA 0.290 4.610 4.320 0.000 0.000 0.259 167 K C -0.663 176.055 176.600 0.195 0.000 0.960 167 K CA -0.694 55.675 56.287 0.135 0.000 0.872 167 K CB 1.887 34.429 32.500 0.070 0.000 1.079 167 K HN 0.624 nan 8.250 nan 0.000 0.440 168 D N 0.683 121.184 120.400 0.168 0.000 2.398 168 D HA 0.021 4.661 4.640 0.000 0.000 0.247 168 D C 0.329 176.701 176.300 0.119 0.000 1.227 168 D CA -0.245 53.834 54.000 0.132 0.000 0.980 168 D CB 0.613 41.460 40.800 0.079 0.000 1.106 168 D HN 0.207 nan 8.370 nan 0.000 0.493 169 N N -0.432 118.239 118.700 -0.047 0.000 2.512 169 N HA -0.104 4.637 4.740 0.000 0.000 0.183 169 N C 1.217 176.604 175.510 -0.205 0.000 1.073 169 N CA 0.639 53.516 53.050 -0.289 0.000 0.911 169 N CB 0.041 38.393 38.487 -0.225 0.000 0.964 169 N HN 0.519 nan 8.380 nan 0.000 0.447 170 Q N -0.460 119.310 119.800 -0.049 0.000 2.356 170 Q HA 0.117 4.457 4.340 0.000 0.000 0.205 170 Q C -0.132 175.902 176.000 0.057 0.000 0.901 170 Q CA 0.261 56.058 55.803 -0.009 0.000 0.938 170 Q CB 0.548 29.282 28.738 -0.006 0.000 1.081 170 Q HN 0.102 nan 8.270 nan 0.000 0.517 171 T N 0.583 115.213 114.554 0.127 0.000 2.856 171 T HA 0.125 4.476 4.350 0.000 0.000 0.292 171 T C 1.029 175.846 174.700 0.195 0.000 0.980 171 T CA 0.108 62.299 62.100 0.152 0.000 1.091 171 T CB 1.347 70.308 68.868 0.155 0.000 0.936 171 T HN 0.266 nan 8.240 nan 0.000 0.503 172 T N -1.516 113.105 114.554 0.113 0.000 3.004 172 T HA 0.282 4.632 4.350 0.000 0.000 0.266 172 T C 0.813 175.533 174.700 0.035 0.000 0.986 172 T CA -0.315 61.839 62.100 0.088 0.000 0.902 172 T CB 0.334 69.248 68.868 0.076 0.000 1.118 172 T HN 0.490 nan 8.240 nan 0.000 0.522 173 S N -0.057 115.663 115.700 0.034 0.000 2.648 173 S HA 0.605 5.076 4.470 0.000 0.000 0.305 173 S C 0.818 175.412 174.600 -0.009 0.000 1.094 173 S CA -0.983 57.230 58.200 0.022 0.000 0.983 173 S CB 1.617 64.852 63.200 0.057 0.000 1.101 173 S HN 0.269 nan 8.310 nan 0.000 0.514 174 I N 2.048 122.586 120.570 -0.052 0.000 2.830 174 I HA 0.199 4.369 4.170 0.000 0.000 0.263 174 I C 1.270 177.426 176.117 0.065 0.000 1.230 174 I CA 1.326 62.569 61.300 -0.095 0.000 1.480 174 I CB -0.902 36.906 38.000 -0.319 0.000 1.095 174 I HN 1.113 nan 8.210 nan 0.000 0.455 175 G N 1.325 110.180 108.800 0.091 0.000 2.562 175 G HA2 -0.389 3.571 3.960 0.000 0.000 0.250 175 G HA3 -0.389 3.571 3.960 0.000 0.000 0.250 175 G C -0.072 174.956 174.900 0.214 0.000 1.269 175 G CA 0.158 45.365 45.100 0.179 0.000 0.919 175 G HN 0.502 nan 8.290 nan 0.000 0.574 176 N N 1.357 120.191 118.700 0.223 0.000 2.416 176 N HA 0.307 5.048 4.740 0.000 0.000 0.271 176 N C 1.147 176.723 175.510 0.109 0.000 1.245 176 N CA 0.522 53.690 53.050 0.196 0.000 0.940 176 N CB -0.311 38.166 38.487 -0.017 0.000 1.175 176 N HN 1.008 nan 8.380 nan 0.000 0.483 177 I N 0.591 121.216 120.570 0.091 0.000 3.877 177 I HA 0.213 4.384 4.170 0.000 0.000 0.332 177 I C 1.345 177.479 176.117 0.028 0.000 1.525 177 I CA -0.393 60.929 61.300 0.037 0.000 1.146 177 I CB -0.049 37.986 38.000 0.058 0.000 1.137 177 I HN 0.317 nan 8.210 nan 0.000 0.424 178 S N 0.221 115.951 115.700 0.050 0.000 2.419 178 S HA -0.139 4.331 4.470 0.000 0.000 0.235 178 S C 1.051 175.701 174.600 0.083 0.000 1.019 178 S CA 1.409 59.658 58.200 0.081 0.000 0.982 178 S CB -0.359 62.905 63.200 0.108 0.000 0.789 178 S HN 0.581 nan 8.310 nan 0.000 0.490 179 D N 1.193 121.616 120.400 0.038 0.000 2.535 179 D HA 0.496 5.136 4.640 0.000 0.000 0.229 179 D C 0.220 176.463 176.300 -0.094 0.000 1.238 179 D CA 0.092 54.131 54.000 0.065 0.000 0.824 179 D CB 0.897 41.827 40.800 0.216 0.000 1.045 179 D HN 0.506 nan 8.370 nan 0.000 0.500 180 A N 0.762 123.499 122.820 -0.138 0.000 2.304 180 A HA 0.287 4.607 4.320 0.000 0.000 0.271 180 A C 0.063 177.610 177.584 -0.060 0.000 1.091 180 A CA -0.191 51.728 52.037 -0.197 0.000 0.812 180 A CB 0.830 19.758 19.000 -0.119 0.000 1.056 180 A HN -0.074 nan 8.150 nan 0.000 0.489 181 D N 2.226 122.586 120.400 -0.066 0.000 2.460 181 D HA 0.308 4.948 4.640 0.000 0.000 0.268 181 D C 0.870 177.259 176.300 0.147 0.000 1.153 181 D CA -0.356 53.665 54.000 0.035 0.000 0.929 181 D CB 0.659 41.472 40.800 0.022 0.000 1.015 181 D HN 0.064 nan 8.370 nan 0.000 0.502 182 V N 2.430 122.469 119.914 0.209 0.000 2.332 182 V HA -0.256 3.864 4.120 0.000 0.000 0.248 182 V C 2.681 178.919 176.094 0.239 0.000 1.055 182 V CA 2.550 65.034 62.300 0.306 0.000 1.038 182 V CB -0.755 31.234 31.823 0.277 0.000 0.651 182 V HN 0.713 nan 8.190 nan 0.000 0.450 183 T N -1.363 113.289 114.554 0.164 0.000 2.867 183 T HA -0.082 4.268 4.350 0.000 0.000 0.268 183 T C 1.766 176.540 174.700 0.123 0.000 1.057 183 T CA 1.462 63.635 62.100 0.123 0.000 1.136 183 T CB -0.299 68.622 68.868 0.088 0.000 0.874 183 T HN 0.457 nan 8.240 nan 0.000 0.466 184 A N -0.047 122.853 122.820 0.134 0.000 2.072 184 A HA 0.189 4.509 4.320 0.000 0.000 0.216 184 A C 1.995 179.690 177.584 0.186 0.000 1.156 184 A CA 0.611 52.718 52.037 0.117 0.000 0.701 184 A CB -1.138 17.907 19.000 0.075 0.000 0.816 184 A HN 0.631 nan 8.150 nan 0.000 0.458 185 W N 2.190 123.492 121.300 0.002 0.000 2.302 185 W HA -0.149 4.511 4.660 0.000 0.000 0.320 185 W C -1.066 175.447 176.519 -0.010 0.000 1.241 185 W CA 2.427 59.769 57.345 -0.005 0.000 1.264 185 W CB -1.521 27.937 29.460 -0.002 0.000 1.154 185 W HN 0.320 nan 8.180 nan 0.000 0.483 186 P HA -0.185 nan 4.420 nan 0.000 0.217 186 P C 1.460 178.791 177.300 0.052 0.000 1.150 186 P CA 2.088 65.206 63.100 0.031 0.000 0.832 186 P CB -0.140 31.551 31.700 -0.016 0.000 0.787 187 K N -0.554 119.884 120.400 0.062 0.000 2.097 187 K HA -0.005 4.315 4.320 0.000 0.000 0.205 187 K C 2.124 178.741 176.600 0.027 0.000 1.050 187 K CA 1.249 57.556 56.287 0.033 0.000 0.938 187 K CB -1.634 30.883 32.500 0.027 0.000 0.718 187 K HN 0.167 nan 8.250 nan 0.000 0.442 188 T N 2.379 116.967 114.554 0.057 0.000 2.821 188 T HA -0.027 4.323 4.350 0.000 0.000 0.267 188 T C 2.033 176.765 174.700 0.053 0.000 1.046 188 T CA 0.852 62.970 62.100 0.030 0.000 1.139 188 T CB -0.140 68.756 68.868 0.046 0.000 0.871 188 T HN 0.081 nan 8.240 nan 0.000 0.454 189 L N 0.767 122.053 121.223 0.105 0.000 2.056 189 L HA -0.100 4.241 4.340 0.000 0.000 0.207 189 L C 2.486 179.374 176.870 0.030 0.000 1.078 189 L CA 1.106 55.998 54.840 0.087 0.000 0.749 189 L CB -0.513 41.596 42.059 0.083 0.000 0.901 189 L HN 0.138 nan 8.230 nan 0.000 0.433 190 D N 0.206 120.611 120.400 0.009 0.000 2.144 190 D HA -0.151 4.489 4.640 0.000 0.000 0.199 190 D C 2.206 178.478 176.300 -0.048 0.000 0.984 190 D CA 1.106 55.094 54.000 -0.020 0.000 0.834 190 D CB 0.045 40.831 40.800 -0.022 0.000 0.955 190 D HN 0.269 nan 8.370 nan 0.000 0.465 191 K N 0.242 120.611 120.400 -0.053 0.000 2.025 191 K HA -0.056 4.264 4.320 0.000 0.000 0.207 191 K C 2.199 178.719 176.600 -0.134 0.000 1.049 191 K CA 0.546 56.772 56.287 -0.102 0.000 0.933 191 K CB -0.088 32.355 32.500 -0.095 0.000 0.714 191 K HN -0.024 nan 8.250 nan 0.000 0.438 192 V N 2.013 121.901 119.914 -0.042 0.000 2.287 192 V HA -0.296 3.824 4.120 0.000 0.000 0.248 192 V C 2.382 178.487 176.094 0.017 0.000 1.053 192 V CA 1.836 64.166 62.300 0.050 0.000 1.027 192 V CB -0.416 31.480 31.823 0.123 0.000 0.646 192 V HN 0.343 nan 8.190 nan 0.000 0.447 193 K N 0.223 120.617 120.400 -0.009 0.000 2.032 193 K HA -0.194 4.126 4.320 0.000 0.000 0.209 193 K C 2.149 178.685 176.600 -0.107 0.000 1.048 193 K CA 1.706 57.977 56.287 -0.027 0.000 0.927 193 K CB -0.371 32.117 32.500 -0.021 0.000 0.712 193 K HN 0.431 nan 8.250 nan 0.000 0.441 194 A N 0.836 123.566 122.820 -0.150 0.000 1.969 194 A HA -0.145 4.175 4.320 0.000 0.000 0.218 194 A C 1.979 179.368 177.584 -0.325 0.000 1.169 194 A CA 1.619 53.541 52.037 -0.193 0.000 0.635 194 A CB -0.312 18.588 19.000 -0.167 0.000 0.810 194 A HN 0.328 nan 8.150 nan 0.000 0.445 195 K N -1.911 118.172 120.400 -0.529 0.000 2.228 195 K HA 0.049 4.369 4.320 0.000 0.000 0.202 195 K C -0.690 175.199 176.600 -1.186 0.000 1.051 195 K CA 0.627 56.335 56.287 -0.965 0.000 0.960 195 K CB 0.028 31.631 32.500 -1.493 0.000 0.743 195 K HN 0.396 nan 8.250 nan 0.000 0.458 196 F N 0.746 120.440 119.950 -0.428 0.000 2.542 196 F HA 0.289 4.816 4.527 0.000 0.000 0.323 196 F C -1.899 173.693 175.800 -0.348 0.000 1.411 196 F CA -2.170 55.468 58.000 -0.604 0.000 1.124 196 F CB 1.346 39.873 39.000 -0.788 0.000 1.331 196 F HN -0.037 nan 8.300 nan 0.000 0.560 197 P HA -0.117 nan 4.420 nan 0.000 0.226 197 P C 1.219 178.518 177.300 -0.002 0.000 1.153 197 P CA 1.109 64.172 63.100 -0.061 0.000 0.777 197 P CB 0.261 31.914 31.700 -0.078 0.000 0.794 198 S N -1.393 114.328 115.700 0.034 0.000 2.575 198 S HA 0.349 4.820 4.470 0.000 0.000 0.215 198 S C 1.099 175.847 174.600 0.248 0.000 0.966 198 S CA -0.290 57.992 58.200 0.136 0.000 0.911 198 S CB -0.749 62.564 63.200 0.189 0.000 0.780 198 S HN 0.192 nan 8.310 nan 0.000 0.514 199 A N 1.747 124.708 122.820 0.235 0.000 2.566 199 A HA 0.346 4.666 4.320 0.000 0.000 0.245 199 A C 1.197 178.891 177.584 0.182 0.000 1.056 199 A CA -0.180 52.067 52.037 0.350 0.000 0.757 199 A CB 0.101 19.245 19.000 0.240 0.000 0.979 199 A HN 0.612 nan 8.150 nan 0.000 0.508 200 R N 1.195 121.773 120.500 0.130 0.000 2.072 200 R HA 0.123 4.464 4.340 0.000 0.000 0.214 200 R C -0.487 175.718 176.300 -0.158 0.000 1.168 200 R CA 0.761 56.820 56.100 -0.069 0.000 1.020 200 R CB 0.039 30.252 30.300 -0.145 0.000 0.914 200 R HN 0.756 nan 8.270 nan 0.000 0.449 201 Y N 0.041 120.384 120.300 0.072 0.000 2.342 201 Y HA 0.388 4.939 4.550 0.000 0.000 0.334 201 Y C -0.374 175.583 175.900 0.095 0.000 1.067 201 Y CA -0.814 57.322 58.100 0.060 0.000 1.128 201 Y CB 1.849 40.265 38.460 -0.073 0.000 1.200 201 Y HN -0.265 nan 8.280 nan 0.000 0.464 202 V N 4.381 124.471 119.914 0.294 0.000 2.483 202 V HA 0.421 4.542 4.120 0.000 0.000 0.297 202 V C -0.886 175.358 176.094 0.250 0.000 1.027 202 V CA -0.904 61.530 62.300 0.224 0.000 0.855 202 V CB 1.683 33.606 31.823 0.168 0.000 0.995 202 V HN 0.495 nan 8.190 nan 0.000 0.424 203 V N 8.103 128.160 119.914 0.239 0.000 2.384 203 V HA 0.479 4.599 4.120 0.000 0.000 0.287 203 V C -2.007 174.216 176.094 0.215 0.000 1.020 203 V CA -1.595 60.873 62.300 0.280 0.000 0.850 203 V CB 1.998 34.011 31.823 0.317 0.000 0.987 203 V HN 0.707 nan 8.190 nan 0.000 0.436 204 P HA 0.257 nan 4.420 nan 0.000 0.282 204 P C 0.802 178.096 177.300 -0.011 0.000 1.287 204 P CA -0.241 62.880 63.100 0.036 0.000 0.792 204 P CB 1.379 33.123 31.700 0.074 0.000 1.163 205 G N -1.326 107.373 108.800 -0.167 0.000 2.551 205 G HA2 0.001 3.961 3.960 0.000 0.000 0.216 205 G HA3 0.001 3.961 3.960 0.000 0.000 0.216 205 G C 0.402 174.914 174.900 -0.647 0.000 1.137 205 G CA 0.498 45.379 45.100 -0.365 0.000 0.798 205 G HN 0.569 nan 8.290 nan 0.000 0.536 206 H N -1.014 118.056 119.070 0.001 0.000 2.894 206 H HA 0.513 5.070 4.556 0.001 0.000 0.367 206 H C 0.547 175.891 175.328 0.026 0.000 1.144 206 H CA -0.151 55.900 56.048 0.005 0.000 1.180 206 H CB 1.675 31.424 29.762 -0.022 0.000 1.758 206 H HN 0.460 nan 8.280 nan 0.000 0.541 207 G N 2.162 111.039 108.800 0.128 0.000 2.631 207 G HA2 -0.232 3.728 3.960 0.000 0.000 0.504 207 G HA3 -0.232 3.728 3.960 0.000 0.000 0.504 207 G C -0.742 174.188 174.900 0.051 0.000 1.306 207 G CA -0.976 44.172 45.100 0.081 0.000 0.897 207 G HN 0.588 nan 8.290 nan 0.000 0.520 208 N N 0.142 118.842 118.700 -0.001 0.000 2.482 208 N HA 0.461 5.202 4.740 0.000 0.000 0.260 208 N C 0.399 175.886 175.510 -0.039 0.000 1.236 208 N CA 0.589 53.586 53.050 -0.090 0.000 0.938 208 N CB 0.442 38.822 38.487 -0.178 0.000 1.128 208 N HN 0.672 nan 8.380 nan 0.000 0.448 209 Y N -1.321 119.011 120.300 0.053 0.000 2.334 209 Y HA 0.746 5.296 4.550 0.001 0.000 0.325 209 Y C 0.875 176.839 175.900 0.106 0.000 1.308 209 Y CA -0.822 57.331 58.100 0.087 0.000 1.389 209 Y CB 0.329 38.841 38.460 0.087 0.000 1.328 209 Y HN 0.553 nan 8.280 nan 0.000 0.532 210 G N -0.817 108.200 108.800 0.361 0.000 2.726 210 G HA2 0.505 4.466 3.960 0.000 0.000 0.198 210 G HA3 0.505 4.466 3.960 0.000 0.000 0.198 210 G C -0.675 174.366 174.900 0.234 0.000 1.195 210 G CA -0.359 44.871 45.100 0.218 0.000 0.951 210 G HN 1.079 nan 8.290 nan 0.000 0.532 211 G N -1.476 107.396 108.800 0.121 0.000 3.212 211 G HA2 0.484 4.444 3.960 0.000 0.000 0.188 211 G HA3 0.484 4.444 3.960 0.000 0.000 0.188 211 G C 1.307 176.257 174.900 0.083 0.000 1.254 211 G CA 1.354 46.504 45.100 0.084 0.000 0.957 211 G HN 1.315 nan 8.290 nan 0.000 0.596 212 T N -0.783 113.807 114.554 0.061 0.000 3.007 212 T HA -0.097 4.253 4.350 0.000 0.000 0.270 212 T C 1.780 176.513 174.700 0.055 0.000 1.107 212 T CA 1.820 63.956 62.100 0.060 0.000 1.118 212 T CB -0.170 68.724 68.868 0.044 0.000 0.889 212 T HN 0.587 nan 8.240 nan 0.000 0.506 213 E N 2.050 122.279 120.200 0.047 0.000 2.265 213 E HA -0.118 4.232 4.350 0.000 0.000 0.196 213 E C 2.055 178.704 176.600 0.083 0.000 0.996 213 E CA 0.656 57.084 56.400 0.048 0.000 0.832 213 E CB -0.763 28.950 29.700 0.021 0.000 0.756 213 E HN 0.530 nan 8.360 nan 0.000 0.491 214 L N 0.313 121.591 121.223 0.093 0.000 2.131 214 L HA -0.108 4.232 4.340 0.000 0.000 0.210 214 L C 2.684 179.632 176.870 0.130 0.000 1.092 214 L CA 1.006 55.927 54.840 0.135 0.000 0.759 214 L CB -0.486 41.650 42.059 0.128 0.000 0.903 214 L HN 0.093 nan 8.230 nan 0.000 0.435 215 I N -0.085 120.541 120.570 0.093 0.000 2.163 215 I HA -0.264 3.907 4.170 0.000 0.000 0.240 215 I C 2.476 178.620 176.117 0.046 0.000 1.081 215 I CA 1.364 62.705 61.300 0.069 0.000 1.353 215 I CB -0.275 37.761 38.000 0.061 0.000 1.054 215 I HN 0.245 nan 8.210 nan 0.000 0.407 216 E N -0.247 119.984 120.200 0.052 0.000 2.106 216 E HA -0.290 4.060 4.350 0.000 0.000 0.192 216 E C 2.038 178.665 176.600 0.046 0.000 0.984 216 E CA 1.428 57.849 56.400 0.034 0.000 0.806 216 E CB -0.331 29.390 29.700 0.035 0.000 0.750 216 E HN 0.568 nan 8.360 nan 0.000 0.458 217 H N 0.859 119.919 119.070 -0.017 0.000 2.357 217 H HA -0.047 4.509 4.556 0.000 0.000 0.301 217 H C 1.890 177.188 175.328 -0.049 0.000 1.082 217 H CA 2.119 58.152 56.048 -0.025 0.000 1.342 217 H CB -0.167 29.589 29.762 -0.010 0.000 1.389 217 H HN -0.042 nan 8.280 nan 0.000 0.511 218 T N 0.375 114.824 114.554 -0.175 0.000 2.821 218 T HA -0.109 4.241 4.350 0.000 0.000 0.267 218 T C 1.887 176.395 174.700 -0.320 0.000 1.046 218 T CA 1.332 63.257 62.100 -0.293 0.000 1.139 218 T CB -0.108 68.694 68.868 -0.109 0.000 0.871 218 T HN 0.365 nan 8.240 nan 0.000 0.454 219 K N 1.004 121.286 120.400 -0.197 0.000 2.097 219 K HA -0.131 4.189 4.320 0.000 0.000 0.206 219 K C 2.442 178.933 176.600 -0.182 0.000 1.049 219 K CA 1.156 57.331 56.287 -0.187 0.000 0.933 219 K CB -0.087 32.359 32.500 -0.090 0.000 0.717 219 K HN 0.354 nan 8.250 nan 0.000 0.442 220 Q N 0.619 120.327 119.800 -0.153 0.000 2.079 220 Q HA -0.135 4.205 4.340 0.000 0.000 0.200 220 Q C 2.062 177.967 176.000 -0.159 0.000 0.974 220 Q CA 1.450 57.182 55.803 -0.119 0.000 0.840 220 Q CB -0.024 28.675 28.738 -0.064 0.000 0.898 220 Q HN 0.401 nan 8.270 nan 0.000 0.430 221 I N 0.078 120.493 120.570 -0.258 0.000 2.226 221 I HA -0.260 3.910 4.170 0.000 0.000 0.245 221 I C 2.195 178.175 176.117 -0.229 0.000 1.100 221 I CA 0.801 61.952 61.300 -0.248 0.000 1.374 221 I CB -0.140 37.641 38.000 -0.364 0.000 1.057 221 I HN 0.123 nan 8.210 nan 0.000 0.413 222 V N 0.925 120.624 119.914 -0.359 0.000 2.323 222 V HA -0.224 3.897 4.120 0.000 0.000 0.244 222 V C 2.130 178.148 176.094 -0.127 0.000 1.041 222 V CA 1.724 63.800 62.300 -0.373 0.000 1.025 222 V CB -0.781 30.634 31.823 -0.680 0.000 0.656 222 V HN 0.432 nan 8.190 nan 0.000 0.451 223 N N 0.116 118.741 118.700 -0.125 0.000 2.166 223 N HA -0.178 4.562 4.740 0.000 0.000 0.186 223 N C 1.934 177.430 175.510 -0.024 0.000 1.019 223 N CA 1.326 54.343 53.050 -0.055 0.000 0.856 223 N CB -0.259 38.194 38.487 -0.056 0.000 0.993 223 N HN 0.593 nan 8.380 nan 0.000 0.426 224 Q N -0.798 118.986 119.800 -0.027 0.000 2.167 224 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 224 Q C 1.644 177.656 176.000 0.021 0.000 0.970 224 Q CA 0.854 56.652 55.803 -0.009 0.000 0.855 224 Q CB -0.129 28.603 28.738 -0.010 0.000 0.911 224 Q HN 0.485 nan 8.270 nan 0.000 0.438 225 Y N 0.919 121.173 120.300 -0.077 0.000 2.200 225 Y HA -0.178 4.373 4.550 0.000 0.000 0.290 225 Y C 1.801 177.680 175.900 -0.034 0.000 1.137 225 Y CA 1.244 59.313 58.100 -0.052 0.000 1.163 225 Y CB -0.066 38.355 38.460 -0.065 0.000 0.988 225 Y HN -0.016 nan 8.280 nan 0.000 0.518 226 I N 0.281 120.873 120.570 0.037 0.000 2.179 226 I HA -0.292 3.878 4.170 0.000 0.000 0.242 226 I C 2.315 178.366 176.117 -0.111 0.000 1.088 226 I CA 1.804 63.074 61.300 -0.051 0.000 1.357 226 I CB -0.366 37.660 38.000 0.043 0.000 1.051 226 I HN 0.284 nan 8.210 nan 0.000 0.409 227 E N 0.322 120.478 120.200 -0.073 0.000 2.051 227 E HA -0.187 4.164 4.350 0.000 0.000 0.192 227 E C 2.251 178.796 176.600 -0.092 0.000 0.991 227 E CA 1.709 58.069 56.400 -0.066 0.000 0.799 227 E CB 0.039 29.713 29.700 -0.044 0.000 0.748 227 E HN 0.363 nan 8.360 nan 0.000 0.449 228 S N -0.308 115.320 115.700 -0.120 0.000 2.428 228 S HA -0.095 4.375 4.470 0.000 0.000 0.230 228 S C 1.994 176.494 174.600 -0.167 0.000 1.014 228 S CA 1.392 59.520 58.200 -0.121 0.000 0.957 228 S CB -0.043 63.098 63.200 -0.098 0.000 0.784 228 S HN 0.445 nan 8.310 nan 0.000 0.499 229 T N -0.400 113.989 114.554 -0.275 0.000 3.086 229 T HA 0.257 4.607 4.350 0.000 0.000 0.250 229 T C 0.700 175.297 174.700 -0.172 0.000 1.074 229 T CA -0.271 61.662 62.100 -0.278 0.000 0.988 229 T CB -0.015 68.538 68.868 -0.526 0.000 0.988 229 T HN 0.131 nan 8.240 nan 0.000 0.530 230 S N 0.000 115.623 115.700 -0.129 0.000 2.498 230 S HA 0.000 4.470 4.470 0.000 0.000 0.327 230 S CA 0.000 58.155 58.200 -0.076 0.000 1.107 230 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 230 S HN 0.000 nan 8.310 nan 0.000 0.517