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 2ihf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MARGLNQVFL IGTLTARPDM RYTPGGLAIL DLNLAGQDAF TDESGQEREV DATA SEQUENCE PWYHRVRLLG RQAEMWGDLL EKGQLIFVEG RLEYRQWEKD GEKKSEVQVR DATA SEQUENCE AEFIDPLEGR GXXXXXXXXX XXXXXRALNQ VILMGNLTRD PDLRYTPQGT DATA SEQUENCE AVVRLGLAVN EXXXXXXXER THFLEVQAWR ELAEWASELA KGDGLLVIGR DATA SEQUENCE LVNDXXXXXX XXXRFQTRVE ALRLERPXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXLEDFPPEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.024 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.611 32.600 0.017 0.000 1.302 2 A N 0.030 122.865 122.820 0.025 0.000 2.275 2 A HA 0.456 4.775 4.320 -0.002 0.000 0.212 2 A C 1.336 178.942 177.584 0.036 0.000 1.201 2 A CA 1.489 53.547 52.037 0.034 0.000 0.843 2 A CB 0.040 19.057 19.000 0.029 0.000 0.873 2 A HN 0.648 nan 8.150 nan 0.000 0.492 3 R N -3.100 117.415 120.500 0.025 0.000 2.961 3 R HA 0.006 4.345 4.340 -0.002 0.000 0.028 3 R C 0.746 177.050 176.300 0.007 0.000 0.822 3 R CA 0.811 56.923 56.100 0.021 0.000 3.216 3 R CB -0.813 29.499 30.300 0.020 0.000 0.845 3 R HN 0.404 nan 8.270 nan 0.000 0.550 4 G N 1.771 110.570 108.800 -0.001 0.000 2.370 4 G HA2 0.499 4.458 3.960 -0.002 0.000 0.272 4 G HA3 0.499 4.458 3.960 -0.002 0.000 0.272 4 G C -1.277 173.618 174.900 -0.009 0.000 1.208 4 G CA 0.109 45.202 45.100 -0.013 0.000 0.856 4 G HN 0.291 nan 8.290 nan 0.000 0.500 5 L N 1.819 123.033 121.223 -0.016 0.000 2.445 5 L HA 0.701 5.040 4.340 -0.002 0.000 0.262 5 L C -1.283 175.565 176.870 -0.037 0.000 0.974 5 L CA -0.944 53.886 54.840 -0.015 0.000 0.822 5 L CB 2.574 44.634 42.059 0.002 0.000 1.339 5 L HN 0.507 nan 8.230 nan 0.000 0.409 6 N N 3.338 122.003 118.700 -0.057 0.000 2.629 6 N HA 0.434 5.173 4.740 -0.002 0.000 0.277 6 N C -1.984 173.442 175.510 -0.140 0.000 1.188 6 N CA -0.292 52.697 53.050 -0.102 0.000 0.835 6 N CB 1.293 39.698 38.487 -0.136 0.000 1.420 6 N HN 0.737 nan 8.380 nan 0.000 0.542 7 Q N 1.182 120.893 119.800 -0.149 0.000 2.315 7 Q HA 0.622 4.960 4.340 -0.002 0.000 0.273 7 Q C -1.213 174.553 176.000 -0.390 0.000 1.053 7 Q CA -0.970 54.656 55.803 -0.295 0.000 0.817 7 Q CB 2.967 31.579 28.738 -0.209 0.000 1.326 7 Q HN 0.202 nan 8.270 nan 0.000 0.423 8 V N 2.410 121.938 119.914 -0.643 0.000 2.656 8 V HA 0.615 4.734 4.120 -0.002 0.000 0.307 8 V C -1.335 174.291 176.094 -0.780 0.000 1.051 8 V CA -0.712 61.275 62.300 -0.522 0.000 0.893 8 V CB 1.247 32.845 31.823 -0.376 0.000 0.999 8 V HN 0.597 nan 8.190 nan 0.000 0.426 9 F N 4.883 124.739 119.950 -0.157 0.000 2.536 9 F HA 0.797 5.323 4.527 -0.002 0.000 0.322 9 F C -0.333 175.414 175.800 -0.089 0.000 1.144 9 F CA -0.675 57.269 58.000 -0.093 0.000 0.924 9 F CB 1.526 40.559 39.000 0.055 0.000 1.181 9 F HN 0.143 nan 8.300 nan 0.000 0.438 10 L N 4.225 125.482 121.223 0.056 0.000 2.393 10 L HA 0.684 5.023 4.340 -0.002 0.000 0.260 10 L C -1.027 175.990 176.870 0.244 0.000 1.002 10 L CA -0.763 54.117 54.840 0.067 0.000 0.818 10 L CB 3.182 45.193 42.059 -0.081 0.000 1.369 10 L HN 0.526 nan 8.230 nan 0.000 0.412 11 I N 1.161 121.926 120.570 0.325 0.000 2.500 11 I HA 0.664 4.833 4.170 -0.002 0.000 0.286 11 I C -0.143 176.191 176.117 0.362 0.000 1.063 11 I CA -0.203 61.291 61.300 0.323 0.000 1.062 11 I CB 1.996 40.155 38.000 0.264 0.000 1.223 11 I HN 0.721 nan 8.210 nan 0.000 0.435 12 G N 3.339 112.304 108.800 0.275 0.000 2.721 12 G HA2 0.672 4.631 3.960 -0.002 0.000 0.296 12 G HA3 0.672 4.631 3.960 -0.002 0.000 0.296 12 G C -1.405 173.512 174.900 0.028 0.000 1.383 12 G CA -0.379 44.809 45.100 0.147 0.000 0.788 12 G HN 0.303 nan 8.290 nan 0.000 0.500 13 T N 0.895 115.403 114.554 -0.076 0.000 2.823 13 T HA 0.508 4.857 4.350 -0.002 0.000 0.279 13 T C 0.209 174.885 174.700 -0.040 0.000 0.998 13 T CA -0.310 61.757 62.100 -0.055 0.000 0.994 13 T CB 1.355 70.174 68.868 -0.081 0.000 0.960 13 T HN 0.361 nan 8.240 nan 0.000 0.448 14 L N 3.027 124.242 121.223 -0.015 0.000 2.455 14 L HA 0.192 4.531 4.340 -0.002 0.000 0.272 14 L C 1.876 178.748 176.870 0.004 0.000 1.174 14 L CA -0.174 54.667 54.840 0.002 0.000 0.869 14 L CB 0.591 42.651 42.059 0.002 0.000 1.130 14 L HN 0.906 nan 8.230 nan 0.000 0.474 15 T N -0.973 113.594 114.554 0.022 0.000 3.060 15 T HA 0.456 4.805 4.350 -0.002 0.000 0.249 15 T C 0.355 175.070 174.700 0.025 0.000 1.079 15 T CA 0.233 62.352 62.100 0.031 0.000 1.013 15 T CB 0.374 69.286 68.868 0.073 0.000 0.975 15 T HN 0.619 nan 8.240 nan 0.000 0.518 16 A N 0.763 123.597 122.820 0.023 0.000 2.604 16 A HA 0.692 5.011 4.320 -0.002 0.000 0.295 16 A C -0.669 176.927 177.584 0.019 0.000 1.067 16 A CA -1.132 50.916 52.037 0.018 0.000 0.683 16 A CB 1.146 20.157 19.000 0.017 0.000 1.281 16 A HN 0.301 nan 8.150 nan 0.000 0.407 17 R N 1.254 121.766 120.500 0.019 0.000 2.489 17 R HA 0.352 4.691 4.340 -0.002 0.000 0.287 17 R C -2.284 174.031 176.300 0.026 0.000 1.053 17 R CA -1.018 55.096 56.100 0.024 0.000 1.036 17 R CB 0.034 30.349 30.300 0.025 0.000 0.966 17 R HN 0.461 nan 8.270 nan 0.000 0.432 18 P HA -0.113 nan 4.420 nan 0.000 0.265 18 P C -1.160 176.158 177.300 0.030 0.000 1.187 18 P CA 0.395 63.513 63.100 0.030 0.000 0.766 18 P CB 0.441 32.165 31.700 0.040 0.000 0.820 19 D N 3.853 124.266 120.400 0.022 0.000 2.412 19 D HA 0.165 4.804 4.640 -0.002 0.000 0.224 19 D C -0.514 175.791 176.300 0.009 0.000 1.093 19 D CA -0.255 53.756 54.000 0.019 0.000 0.850 19 D CB 0.448 41.256 40.800 0.014 0.000 1.046 19 D HN 0.095 nan 8.370 nan 0.000 0.507 20 M N 3.047 122.655 119.600 0.014 0.000 2.274 20 M HA 0.363 4.842 4.480 -0.002 0.000 0.344 20 M C 0.016 176.301 176.300 -0.024 0.000 1.161 20 M CA -0.181 55.106 55.300 -0.023 0.000 1.126 20 M CB 1.366 33.971 32.600 0.008 0.000 1.522 20 M HN 0.509 nan 8.290 nan 0.000 0.461 21 R N 1.774 122.198 120.500 -0.127 0.000 2.629 21 R HA 0.474 4.813 4.340 -0.002 0.000 0.266 21 R C -2.264 173.916 176.300 -0.200 0.000 1.051 21 R CA -0.504 55.565 56.100 -0.053 0.000 0.895 21 R CB 1.616 31.906 30.300 -0.017 0.000 1.246 21 R HN 0.581 nan 8.270 nan 0.000 0.459 22 Y N 0.539 120.849 120.300 0.017 0.000 2.524 22 Y HA 0.399 4.948 4.550 -0.002 0.000 0.344 22 Y C 0.447 176.355 175.900 0.013 0.000 1.012 22 Y CA -0.432 57.678 58.100 0.016 0.000 1.068 22 Y CB 2.498 40.966 38.460 0.013 0.000 1.249 22 Y HN 0.673 nan 8.280 nan 0.000 0.468 23 T N -1.474 113.184 114.554 0.173 0.000 2.918 23 T HA 0.313 4.662 4.350 -0.002 0.000 0.283 23 T C -2.123 172.639 174.700 0.102 0.000 1.001 23 T CA -2.110 60.052 62.100 0.102 0.000 1.041 23 T CB 1.592 70.501 68.868 0.067 0.000 1.028 23 T HN 0.314 nan 8.240 nan 0.000 0.511 24 P HA -0.003 nan 4.420 nan 0.000 0.216 24 P C 1.711 179.036 177.300 0.041 0.000 1.150 24 P CA 1.254 64.379 63.100 0.043 0.000 0.843 24 P CB -0.358 31.358 31.700 0.027 0.000 0.787 25 G N -1.670 107.159 108.800 0.047 0.000 2.598 25 G HA2 0.143 4.102 3.960 -0.002 0.000 0.215 25 G HA3 0.143 4.102 3.960 -0.002 0.000 0.215 25 G C 0.982 175.917 174.900 0.059 0.000 1.131 25 G CA 0.565 45.691 45.100 0.043 0.000 0.785 25 G HN 0.485 nan 8.290 nan 0.000 0.539 26 G N -1.204 107.652 108.800 0.094 0.000 2.167 26 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.194 26 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.194 26 G C -0.044 174.983 174.900 0.212 0.000 1.027 26 G CA 0.018 45.209 45.100 0.152 0.000 0.717 26 G HN 0.750 nan 8.290 nan 0.000 0.501 27 L N 1.472 122.789 121.223 0.157 0.000 2.265 27 L HA 0.831 5.170 4.340 -0.002 0.000 0.288 27 L C 0.754 177.627 176.870 0.005 0.000 1.058 27 L CA -0.001 54.891 54.840 0.087 0.000 0.809 27 L CB 0.913 42.999 42.059 0.046 0.000 1.179 27 L HN 0.779 nan 8.230 nan 0.000 0.429 28 A N 6.711 129.466 122.820 -0.109 0.000 2.440 28 A HA 0.573 4.892 4.320 -0.002 0.000 0.251 28 A C -0.308 177.123 177.584 -0.255 0.000 1.089 28 A CA -0.144 51.611 52.037 -0.471 0.000 0.779 28 A CB -0.159 18.576 19.000 -0.442 0.000 1.022 28 A HN 0.727 nan 8.150 nan 0.000 0.492 29 I N 2.701 123.104 120.570 -0.279 0.000 2.447 29 I HA 0.314 4.483 4.170 -0.002 0.000 0.287 29 I C -1.090 174.959 176.117 -0.113 0.000 1.023 29 I CA -0.567 60.655 61.300 -0.130 0.000 1.083 29 I CB 1.780 39.735 38.000 -0.075 0.000 1.245 29 I HN 0.505 nan 8.210 nan 0.000 0.434 30 L N 6.493 127.682 121.223 -0.057 0.000 2.342 30 L HA 0.544 4.883 4.340 -0.002 0.000 0.276 30 L C -1.094 175.774 176.870 -0.004 0.000 0.997 30 L CA -0.114 54.712 54.840 -0.023 0.000 0.838 30 L CB 1.182 43.248 42.059 0.012 0.000 1.224 30 L HN 0.379 nan 8.230 nan 0.000 0.416 31 D N 5.738 126.138 120.400 0.000 0.000 2.198 31 D HA 0.494 5.133 4.640 -0.002 0.000 0.245 31 D C -0.582 175.727 176.300 0.015 0.000 1.079 31 D CA 0.128 54.133 54.000 0.008 0.000 0.854 31 D CB 1.884 42.690 40.800 0.011 0.000 1.148 31 D HN 0.429 nan 8.370 nan 0.000 0.456 32 L N 2.056 123.290 121.223 0.019 0.000 2.346 32 L HA 0.437 4.776 4.340 -0.002 0.000 0.274 32 L C 0.085 176.986 176.870 0.053 0.000 1.007 32 L CA -0.840 54.014 54.840 0.025 0.000 0.818 32 L CB 1.578 43.641 42.059 0.006 0.000 1.284 32 L HN 0.086 nan 8.230 nan 0.000 0.424 33 N N 3.541 122.277 118.700 0.060 0.000 2.511 33 N HA 0.538 5.277 4.740 -0.002 0.000 0.249 33 N C -1.174 174.398 175.510 0.103 0.000 0.971 33 N CA -0.464 52.642 53.050 0.093 0.000 0.938 33 N CB 1.449 39.979 38.487 0.073 0.000 1.131 33 N HN 0.350 nan 8.380 nan 0.000 0.505 34 L N 1.849 123.170 121.223 0.163 0.000 2.331 34 L HA 0.831 5.170 4.340 -0.002 0.000 0.275 34 L C -0.074 176.822 176.870 0.044 0.000 1.022 34 L CA -0.799 54.129 54.840 0.147 0.000 0.812 34 L CB 1.600 43.833 42.059 0.289 0.000 1.257 34 L HN 0.461 nan 8.230 nan 0.000 0.435 35 A N 1.331 123.975 122.820 -0.294 0.000 2.435 35 A HA 0.968 5.287 4.320 -0.002 0.000 0.304 35 A C -0.401 176.445 177.584 -1.231 0.000 1.064 35 A CA -0.031 51.525 52.037 -0.802 0.000 0.727 35 A CB 2.010 20.709 19.000 -0.502 0.000 1.284 35 A HN 0.814 nan 8.150 nan 0.000 0.415 36 G N -0.256 107.406 108.800 -1.896 0.000 2.490 36 G HA2 0.638 4.596 3.960 -0.002 0.000 0.308 36 G HA3 0.638 4.596 3.960 -0.002 0.000 0.308 36 G C -1.696 172.445 174.900 -1.265 0.000 1.286 36 G CA 0.047 44.286 45.100 -1.435 0.000 0.825 36 G HN 1.413 nan 8.290 nan 0.000 0.479 37 Q N -0.241 119.260 119.800 -0.498 0.000 2.391 37 Q HA 0.559 4.898 4.340 -0.002 0.000 0.279 37 Q C -2.156 173.953 176.000 0.182 0.000 1.028 37 Q CA -0.957 54.767 55.803 -0.133 0.000 0.836 37 Q CB 2.788 31.443 28.738 -0.139 0.000 1.414 37 Q HN 0.396 nan 8.270 nan 0.000 0.397 38 D N 0.965 121.517 120.400 0.253 0.000 2.248 38 D HA 0.639 5.278 4.640 -0.002 0.000 0.246 38 D C -0.874 175.537 176.300 0.184 0.000 1.027 38 D CA -0.291 53.843 54.000 0.223 0.000 0.853 38 D CB 2.106 43.039 40.800 0.222 0.000 1.243 38 D HN 0.693 nan 8.370 nan 0.000 0.462 39 A N 1.473 124.388 122.820 0.157 0.000 2.269 39 A HA 0.885 5.204 4.320 -0.002 0.000 0.327 39 A C -0.838 176.899 177.584 0.255 0.000 1.112 39 A CA -0.536 51.591 52.037 0.150 0.000 0.865 39 A CB 0.817 19.855 19.000 0.062 0.000 1.227 39 A HN 0.586 nan 8.150 nan 0.000 0.498 40 F N -1.500 118.439 119.950 -0.019 0.000 2.740 40 F HA 0.532 5.058 4.527 -0.001 0.000 0.312 40 F C -0.612 175.162 175.800 -0.042 0.000 1.121 40 F CA -0.237 57.742 58.000 -0.036 0.000 0.977 40 F CB 0.720 39.687 39.000 -0.055 0.000 1.265 40 F HN 0.700 nan 8.300 nan 0.000 0.443 41 T N 0.849 115.281 114.554 -0.203 0.000 2.767 41 T HA 0.553 4.902 4.350 -0.002 0.000 0.284 41 T C -0.562 173.999 174.700 -0.231 0.000 0.973 41 T CA -0.446 61.471 62.100 -0.304 0.000 0.996 41 T CB 1.070 69.872 68.868 -0.109 0.000 0.927 41 T HN 0.792 nan 8.240 nan 0.000 0.456 42 D N 1.775 121.962 120.400 -0.355 0.000 2.433 42 D HA 0.144 4.783 4.640 -0.002 0.000 0.255 42 D C 0.984 177.272 176.300 -0.019 0.000 1.226 42 D CA -0.894 53.063 54.000 -0.071 0.000 1.015 42 D CB 0.517 41.263 40.800 -0.090 0.000 1.091 42 D HN 0.599 nan 8.370 nan 0.000 0.527 43 E N -0.851 119.363 120.200 0.023 0.000 2.401 43 E HA -0.090 4.259 4.350 -0.002 0.000 0.199 43 E C 0.737 177.337 176.600 -0.002 0.000 1.023 43 E CA 0.718 57.129 56.400 0.018 0.000 0.859 43 E CB -0.107 29.612 29.700 0.032 0.000 0.780 43 E HN 0.298 nan 8.360 nan 0.000 0.523 44 S N -0.563 115.125 115.700 -0.020 0.000 2.597 44 S HA 0.200 4.669 4.470 -0.002 0.000 0.224 44 S C 1.176 175.751 174.600 -0.042 0.000 0.955 44 S CA 0.364 58.548 58.200 -0.026 0.000 0.933 44 S CB 0.917 64.100 63.200 -0.027 0.000 0.788 44 S HN 0.487 nan 8.310 nan 0.000 0.488 45 G N 1.640 110.409 108.800 -0.051 0.000 2.168 45 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.263 45 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.263 45 G C -0.138 174.706 174.900 -0.093 0.000 0.977 45 G CA -0.154 44.910 45.100 -0.061 0.000 0.659 45 G HN 0.436 nan 8.290 nan 0.000 0.533 46 Q N 0.973 120.697 119.800 -0.126 0.000 2.288 46 Q HA 0.345 4.684 4.340 -0.002 0.000 0.258 46 Q C 0.395 176.246 176.000 -0.248 0.000 0.957 46 Q CA 0.019 55.728 55.803 -0.157 0.000 0.919 46 Q CB 0.818 29.470 28.738 -0.144 0.000 1.185 46 Q HN 0.677 nan 8.270 nan 0.000 0.408 47 E N 2.870 122.952 120.200 -0.197 0.000 2.257 47 E HA 0.209 4.558 4.350 -0.002 0.000 0.278 47 E C -0.218 176.232 176.600 -0.250 0.000 1.049 47 E CA 0.065 56.333 56.400 -0.221 0.000 0.876 47 E CB 0.892 30.516 29.700 -0.126 0.000 1.035 47 E HN 0.138 nan 8.360 nan 0.000 0.419 48 R N 2.264 122.534 120.500 -0.384 0.000 2.686 48 R HA 0.276 4.615 4.340 -0.002 0.000 0.286 48 R C -0.644 175.590 176.300 -0.110 0.000 0.969 48 R CA -0.865 55.061 56.100 -0.291 0.000 0.898 48 R CB 1.812 31.856 30.300 -0.427 0.000 1.183 48 R HN 0.448 nan 8.270 nan 0.000 0.456 49 E N 2.113 122.306 120.200 -0.012 0.000 2.166 49 E HA 0.282 4.631 4.350 -0.002 0.000 0.275 49 E C -0.829 175.831 176.600 0.100 0.000 0.941 49 E CA -0.651 55.783 56.400 0.056 0.000 0.784 49 E CB 2.495 32.202 29.700 0.012 0.000 1.115 49 E HN 0.175 nan 8.360 nan 0.000 0.399 50 V N 5.637 125.643 119.914 0.152 0.000 2.384 50 V HA 0.296 4.415 4.120 -0.002 0.000 0.287 50 V C -2.013 174.143 176.094 0.104 0.000 1.020 50 V CA -1.784 60.602 62.300 0.145 0.000 0.850 50 V CB 1.662 33.587 31.823 0.169 0.000 0.987 50 V HN 0.498 nan 8.190 nan 0.000 0.436 51 P HA 0.254 nan 4.420 nan 0.000 0.277 51 P C -1.042 176.231 177.300 -0.045 0.000 1.240 51 P CA -0.348 62.675 63.100 -0.129 0.000 0.798 51 P CB 1.138 32.777 31.700 -0.102 0.000 0.979 52 W N 1.479 122.565 121.300 -0.356 0.000 3.138 52 W HA 0.500 5.159 4.660 -0.001 0.000 0.331 52 W C -2.471 173.685 176.519 -0.605 0.000 1.166 52 W CA -1.080 56.072 57.345 -0.321 0.000 1.212 52 W CB 0.570 29.942 29.460 -0.147 0.000 1.399 52 W HN 0.259 nan 8.180 nan 0.000 0.514 53 Y N 2.051 122.352 120.300 0.001 0.000 2.329 53 Y HA 0.386 4.935 4.550 -0.002 0.000 0.328 53 Y C -0.659 175.217 175.900 -0.039 0.000 0.992 53 Y CA -0.811 57.294 58.100 0.008 0.000 1.151 53 Y CB 1.580 40.044 38.460 0.007 0.000 1.150 53 Y HN 0.458 nan 8.280 nan 0.000 0.450 54 H N 1.040 120.426 119.070 0.527 0.000 2.600 54 H HA 0.478 5.033 4.556 -0.002 0.000 0.357 54 H C -0.655 174.812 175.328 0.232 0.000 1.106 54 H CA -1.123 55.137 56.048 0.354 0.000 1.193 54 H CB 1.858 31.768 29.762 0.247 0.000 1.594 54 H HN 0.508 nan 8.280 nan 0.000 0.526 55 R N 2.578 123.254 120.500 0.293 0.000 2.357 55 R HA 0.468 4.807 4.340 -0.002 0.000 0.296 55 R C -1.290 175.080 176.300 0.117 0.000 1.052 55 R CA -0.475 55.719 56.100 0.158 0.000 0.988 55 R CB 0.642 30.997 30.300 0.093 0.000 1.025 55 R HN 0.380 nan 8.270 nan 0.000 0.469 56 V N 4.980 124.934 119.914 0.066 0.000 2.588 56 V HA 0.404 4.523 4.120 -0.002 0.000 0.304 56 V C -0.443 175.646 176.094 -0.008 0.000 1.042 56 V CA -0.834 61.471 62.300 0.008 0.000 0.877 56 V CB 1.779 33.591 31.823 -0.018 0.000 0.996 56 V HN 0.741 nan 8.190 nan 0.000 0.425 57 R N 4.576 125.061 120.500 -0.025 0.000 2.343 57 R HA 0.665 5.004 4.340 -0.002 0.000 0.320 57 R C -1.525 174.758 176.300 -0.028 0.000 0.956 57 R CA -0.504 55.585 56.100 -0.018 0.000 0.836 57 R CB 1.112 31.407 30.300 -0.008 0.000 1.151 57 R HN 0.720 nan 8.270 nan 0.000 0.450 58 L N 5.784 126.999 121.223 -0.013 0.000 2.322 58 L HA 0.534 4.873 4.340 -0.002 0.000 0.279 58 L C -0.871 176.002 176.870 0.004 0.000 1.036 58 L CA -0.913 53.930 54.840 0.005 0.000 0.807 58 L CB 1.516 43.602 42.059 0.045 0.000 1.226 58 L HN 0.612 nan 8.230 nan 0.000 0.433 59 L N 2.329 123.559 121.223 0.011 0.000 2.370 59 L HA 0.641 4.980 4.340 -0.002 0.000 0.266 59 L C 0.719 177.594 176.870 0.009 0.000 1.002 59 L CA -0.313 54.527 54.840 -0.001 0.000 0.818 59 L CB 1.793 43.854 42.059 0.003 0.000 1.325 59 L HN 0.847 nan 8.230 nan 0.000 0.418 60 G N 2.437 111.230 108.800 -0.012 0.000 2.596 60 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.295 60 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.295 60 G C 1.102 176.008 174.900 0.010 0.000 1.240 60 G CA 0.604 45.705 45.100 0.003 0.000 0.985 60 G HN 0.889 nan 8.290 nan 0.000 0.555 61 R N 0.630 121.141 120.500 0.019 0.000 2.206 61 R HA -0.287 4.052 4.340 -0.002 0.000 0.240 61 R C 2.321 178.614 176.300 -0.012 0.000 1.117 61 R CA 3.067 59.171 56.100 0.006 0.000 0.915 61 R CB -1.683 28.621 30.300 0.007 0.000 0.888 61 R HN 0.803 nan 8.270 nan 0.000 0.432 62 Q N 0.653 120.467 119.800 0.023 0.000 2.181 62 Q HA 0.011 4.350 4.340 -0.002 0.000 0.205 62 Q C 2.389 178.454 176.000 0.107 0.000 0.980 62 Q CA 2.056 57.889 55.803 0.051 0.000 0.862 62 Q CB -0.256 28.604 28.738 0.203 0.000 0.905 62 Q HN 0.660 nan 8.270 nan 0.000 0.429 63 A N 1.265 124.141 122.820 0.093 0.000 1.902 63 A HA -0.247 4.072 4.320 -0.002 0.000 0.217 63 A C 1.885 179.496 177.584 0.044 0.000 1.181 63 A CA 1.517 53.605 52.037 0.084 0.000 0.623 63 A CB -0.350 18.647 19.000 -0.006 0.000 0.818 63 A HN 0.331 nan 8.150 nan 0.000 0.443 64 E N -0.972 119.226 120.200 -0.003 0.000 2.072 64 E HA -0.196 4.153 4.350 -0.002 0.000 0.191 64 E C 2.067 178.646 176.600 -0.035 0.000 0.985 64 E CA 1.287 57.691 56.400 0.007 0.000 0.801 64 E CB -0.294 29.430 29.700 0.039 0.000 0.750 64 E HN 0.767 nan 8.360 nan 0.000 0.452 65 M N -0.307 119.202 119.600 -0.150 0.000 2.149 65 M HA -0.194 4.285 4.480 -0.002 0.000 0.261 65 M C 1.341 177.403 176.300 -0.397 0.000 1.064 65 M CA 1.865 56.947 55.300 -0.363 0.000 1.102 65 M CB -0.103 32.135 32.600 -0.604 0.000 1.369 65 M HN 0.129 nan 8.290 nan 0.000 0.408 66 W N 0.597 121.915 121.300 0.030 0.000 2.942 66 W HA 0.294 4.953 4.660 -0.002 0.000 0.263 66 W C 1.334 177.868 176.519 0.025 0.000 1.296 66 W CA -0.321 57.042 57.345 0.029 0.000 1.504 66 W CB -0.375 29.102 29.460 0.029 0.000 1.096 66 W HN 0.266 nan 8.180 nan 0.000 0.639 67 G N 1.128 110.050 108.800 0.204 0.000 2.321 67 G HA2 -0.042 3.917 3.960 -0.002 0.000 0.237 67 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.237 67 G C 0.489 175.465 174.900 0.126 0.000 1.282 67 G CA 0.617 45.799 45.100 0.137 0.000 0.886 67 G HN 0.338 nan 8.290 nan 0.000 0.528 68 D N -0.044 120.422 120.400 0.109 0.000 2.394 68 D HA -0.209 4.430 4.640 -0.002 0.000 0.169 68 D C 1.968 178.329 176.300 0.102 0.000 1.214 68 D CA 1.716 55.771 54.000 0.092 0.000 1.131 68 D CB -0.697 40.151 40.800 0.080 0.000 1.157 68 D HN 0.412 nan 8.370 nan 0.000 0.455 69 L N 0.684 121.993 121.223 0.143 0.000 2.209 69 L HA 0.084 4.423 4.340 -0.002 0.000 0.207 69 L C 1.241 178.195 176.870 0.140 0.000 1.094 69 L CA 0.519 55.454 54.840 0.159 0.000 0.790 69 L CB -0.045 42.160 42.059 0.244 0.000 0.932 69 L HN 0.004 nan 8.230 nan 0.000 0.447 70 L N 1.053 122.357 121.223 0.136 0.000 2.410 70 L HA 0.133 4.472 4.340 -0.002 0.000 0.273 70 L C 0.080 176.980 176.870 0.051 0.000 1.152 70 L CA 0.128 55.012 54.840 0.073 0.000 0.855 70 L CB 0.410 42.496 42.059 0.044 0.000 1.129 70 L HN 0.095 nan 8.230 nan 0.000 0.463 71 E N 2.783 123.003 120.200 0.034 0.000 2.299 71 E HA 0.259 4.608 4.350 -0.002 0.000 0.265 71 E C -0.800 175.810 176.600 0.016 0.000 0.911 71 E CA -1.046 55.370 56.400 0.027 0.000 0.789 71 E CB 2.412 32.129 29.700 0.029 0.000 1.246 71 E HN 0.344 nan 8.360 nan 0.000 0.427 72 K N -0.113 120.296 120.400 0.015 0.000 2.485 72 K HA 0.086 4.405 4.320 -0.002 0.000 0.277 72 K C 0.795 177.398 176.600 0.005 0.000 0.990 72 K CA 1.337 57.630 56.287 0.010 0.000 0.994 72 K CB 0.017 32.524 32.500 0.011 0.000 0.906 72 K HN 0.705 nan 8.250 nan 0.000 0.488 73 G N 2.066 110.865 108.800 -0.002 0.000 2.195 73 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.246 73 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.246 73 G C -0.038 174.856 174.900 -0.009 0.000 0.984 73 G CA 0.392 45.488 45.100 -0.008 0.000 0.633 73 G HN 0.659 nan 8.290 nan 0.000 0.525 74 Q N 0.202 119.997 119.800 -0.008 0.000 2.313 74 Q HA 0.593 4.932 4.340 -0.002 0.000 0.266 74 Q C 0.242 176.233 176.000 -0.015 0.000 0.989 74 Q CA -0.423 55.373 55.803 -0.012 0.000 0.890 74 Q CB 0.720 29.447 28.738 -0.018 0.000 1.200 74 Q HN 0.457 nan 8.270 nan 0.000 0.396 75 L N 5.625 126.842 121.223 -0.009 0.000 2.319 75 L HA 0.408 4.747 4.340 -0.002 0.000 0.280 75 L C -1.183 175.690 176.870 0.006 0.000 1.099 75 L CA 0.213 55.056 54.840 0.005 0.000 0.828 75 L CB 0.573 42.640 42.059 0.013 0.000 1.150 75 L HN 0.600 nan 8.230 nan 0.000 0.442 76 I N 5.376 125.962 120.570 0.027 0.000 2.545 76 I HA 0.283 4.452 4.170 -0.002 0.000 0.292 76 I C -0.724 175.466 176.117 0.122 0.000 1.040 76 I CA -0.573 60.737 61.300 0.017 0.000 1.068 76 I CB 1.540 39.507 38.000 -0.055 0.000 1.251 76 I HN 0.461 nan 8.210 nan 0.000 0.424 77 F N 6.800 126.729 119.950 -0.034 0.000 2.420 77 F HA 0.702 5.228 4.527 -0.002 0.000 0.342 77 F C -0.797 174.962 175.800 -0.067 0.000 1.113 77 F CA -0.743 57.257 58.000 -0.001 0.000 1.059 77 F CB 1.292 40.321 39.000 0.050 0.000 1.128 77 F HN 0.118 nan 8.300 nan 0.000 0.475 78 V N 5.383 124.879 119.914 -0.696 0.000 2.735 78 V HA 0.473 4.592 4.120 -0.002 0.000 0.310 78 V C -0.925 174.496 176.094 -1.122 0.000 1.061 78 V CA -0.874 60.922 62.300 -0.839 0.000 0.913 78 V CB 2.008 33.586 31.823 -0.409 0.000 1.005 78 V HN 0.742 nan 8.190 nan 0.000 0.428 79 E N 1.638 121.084 120.200 -1.256 0.000 2.263 79 E HA 0.700 5.049 4.350 -0.002 0.000 0.268 79 E C -0.114 175.991 176.600 -0.826 0.000 0.884 79 E CA -0.237 55.517 56.400 -1.077 0.000 0.766 79 E CB 2.570 31.564 29.700 -1.176 0.000 1.196 79 E HN 0.938 nan 8.360 nan 0.000 0.416 80 G N 2.257 110.692 108.800 -0.609 0.000 2.604 80 G HA2 0.509 4.468 3.960 -0.002 0.000 0.242 80 G HA3 0.509 4.468 3.960 -0.002 0.000 0.242 80 G C -1.308 173.369 174.900 -0.373 0.000 1.208 80 G CA -0.702 44.148 45.100 -0.416 0.000 0.912 80 G HN 0.450 nan 8.290 nan 0.000 0.502 81 R N -0.884 119.442 120.500 -0.289 0.000 2.764 81 R HA 0.622 4.961 4.340 -0.002 0.000 0.270 81 R C -1.439 174.712 176.300 -0.249 0.000 1.014 81 R CA -0.927 55.011 56.100 -0.270 0.000 0.904 81 R CB 1.079 31.235 30.300 -0.240 0.000 1.236 81 R HN 0.432 nan 8.270 nan 0.000 0.466 82 L N 1.449 122.522 121.223 -0.249 0.000 2.331 82 L HA 0.371 4.710 4.340 -0.002 0.000 0.278 82 L C 0.045 176.740 176.870 -0.291 0.000 1.106 82 L CA -0.083 54.629 54.840 -0.213 0.000 0.824 82 L CB 0.997 42.958 42.059 -0.164 0.000 1.142 82 L HN 0.591 nan 8.230 nan 0.000 0.443 83 E N 2.256 122.349 120.200 -0.179 0.000 2.210 83 E HA 0.279 4.628 4.350 -0.002 0.000 0.266 83 E C -1.615 175.063 176.600 0.130 0.000 0.883 83 E CA -0.716 55.602 56.400 -0.136 0.000 0.761 83 E CB 2.629 32.291 29.700 -0.062 0.000 1.156 83 E HN 0.350 nan 8.360 nan 0.000 0.412 84 Y N 3.042 123.503 120.300 0.267 0.000 2.360 84 Y HA 0.491 5.040 4.550 -0.002 0.000 0.337 84 Y C -0.744 175.210 175.900 0.090 0.000 1.039 84 Y CA -0.653 57.548 58.100 0.169 0.000 1.109 84 Y CB 1.104 39.703 38.460 0.231 0.000 1.201 84 Y HN 0.449 nan 8.280 nan 0.000 0.458 85 R N 4.384 124.464 120.500 -0.700 0.000 2.673 85 R HA 0.438 4.777 4.340 -0.002 0.000 0.281 85 R C -1.721 173.987 176.300 -0.986 0.000 0.991 85 R CA -0.671 55.033 56.100 -0.661 0.000 0.896 85 R CB 1.697 31.734 30.300 -0.439 0.000 1.201 85 R HN 0.754 nan 8.270 nan 0.000 0.457 86 Q N 3.015 122.425 119.800 -0.650 0.000 2.375 86 Q HA 0.431 4.770 4.340 -0.002 0.000 0.271 86 Q C -1.513 174.376 176.000 -0.185 0.000 1.074 86 Q CA -0.545 54.961 55.803 -0.495 0.000 0.808 86 Q CB 2.508 31.093 28.738 -0.255 0.000 1.327 86 Q HN 0.681 nan 8.270 nan 0.000 0.441 87 W N 1.164 122.416 121.300 -0.080 0.000 2.826 87 W HA 0.477 5.136 4.660 -0.002 0.000 0.410 87 W C 0.113 176.613 176.519 -0.032 0.000 1.128 87 W CA -0.571 56.746 57.345 -0.047 0.000 1.176 87 W CB -0.190 29.244 29.460 -0.043 0.000 1.475 87 W HN 0.373 nan 8.180 nan 0.000 0.588 88 E N 0.982 121.402 120.200 0.366 0.000 2.040 88 E HA 0.254 4.603 4.350 -0.002 0.000 0.205 88 E C -0.529 176.171 176.600 0.166 0.000 0.936 88 E CA 1.018 57.523 56.400 0.175 0.000 0.900 88 E CB -0.235 29.509 29.700 0.073 0.000 0.889 88 E HN 0.397 nan 8.360 nan 0.000 0.503 89 K N -0.354 120.083 120.400 0.063 0.000 2.565 89 K HA 0.431 4.750 4.320 -0.002 0.000 0.249 89 K C -0.699 175.859 176.600 -0.071 0.000 0.958 89 K CA -0.387 55.925 56.287 0.040 0.000 0.806 89 K CB 2.499 35.017 32.500 0.031 0.000 1.194 89 K HN -0.004 nan 8.250 nan 0.000 0.434 90 D N 1.371 121.711 120.400 -0.100 0.000 1.974 90 D HA -0.025 4.614 4.640 -0.002 0.000 0.164 90 D C 1.037 177.253 176.300 -0.139 0.000 1.481 90 D CA 0.658 54.544 54.000 -0.191 0.000 0.943 90 D CB -0.490 40.084 40.800 -0.376 0.000 2.977 90 D HN 0.575 nan 8.370 nan 0.000 0.214 91 G N 0.747 109.428 108.800 -0.199 0.000 3.234 91 G HA2 0.242 4.201 3.960 -0.002 0.000 0.221 91 G HA3 0.242 4.201 3.960 -0.002 0.000 0.221 91 G C 0.632 175.671 174.900 0.231 0.000 1.229 91 G CA 1.466 46.592 45.100 0.042 0.000 0.909 91 G HN 0.427 nan 8.290 nan 0.000 0.510 92 E N -2.078 118.223 120.200 0.168 0.000 4.209 92 E HA -0.164 4.185 4.350 -0.002 0.000 0.398 92 E C 0.249 176.943 176.600 0.158 0.000 0.551 92 E CA 1.211 57.692 56.400 0.136 0.000 1.443 92 E CB -0.934 28.835 29.700 0.114 0.000 1.896 92 E HN 0.331 nan 8.360 nan 0.000 0.371 93 K N -0.771 119.773 120.400 0.239 0.000 2.555 93 K HA 0.402 4.721 4.320 -0.002 0.000 0.279 93 K C 0.040 176.747 176.600 0.178 0.000 0.986 93 K CA -0.351 56.032 56.287 0.159 0.000 0.880 93 K CB 0.896 33.452 32.500 0.092 0.000 1.474 93 K HN -0.042 nan 8.250 nan 0.000 0.433 94 K N 0.195 120.630 120.400 0.058 0.000 2.186 94 K HA 0.046 4.365 4.320 -0.002 0.000 0.202 94 K C 0.897 177.320 176.600 -0.295 0.000 1.052 94 K CA 0.646 56.928 56.287 -0.008 0.000 0.965 94 K CB 0.354 32.867 32.500 0.022 0.000 0.746 94 K HN 0.644 nan 8.250 nan 0.000 0.457 95 S N 0.227 115.766 115.700 -0.269 0.000 2.634 95 S HA 0.504 4.973 4.470 -0.002 0.000 0.296 95 S C -1.146 173.245 174.600 -0.349 0.000 1.104 95 S CA -0.796 57.152 58.200 -0.419 0.000 0.920 95 S CB 2.922 66.034 63.200 -0.148 0.000 1.111 95 S HN 0.146 nan 8.310 nan 0.000 0.493 96 E N 0.411 120.349 120.200 -0.436 0.000 2.363 96 E HA 0.540 4.889 4.350 -0.002 0.000 0.281 96 E C -2.114 174.431 176.600 -0.091 0.000 0.953 96 E CA -0.789 55.488 56.400 -0.205 0.000 0.778 96 E CB 2.161 31.698 29.700 -0.272 0.000 1.220 96 E HN 0.566 nan 8.360 nan 0.000 0.431 97 V N 4.263 124.218 119.914 0.067 0.000 2.378 97 V HA 0.354 4.473 4.120 -0.002 0.000 0.288 97 V C -0.634 175.505 176.094 0.075 0.000 1.016 97 V CA -0.471 61.894 62.300 0.107 0.000 0.840 97 V CB 1.244 33.151 31.823 0.140 0.000 0.994 97 V HN 0.645 nan 8.190 nan 0.000 0.431 98 Q N 3.736 123.553 119.800 0.028 0.000 2.413 98 Q HA 0.819 5.158 4.340 -0.002 0.000 0.276 98 Q C -1.417 174.560 176.000 -0.040 0.000 1.099 98 Q CA -0.990 54.824 55.803 0.019 0.000 0.814 98 Q CB 2.389 31.135 28.738 0.015 0.000 1.379 98 Q HN 0.332 nan 8.270 nan 0.000 0.436 99 V N 1.918 121.798 119.914 -0.057 0.000 2.432 99 V HA 0.322 4.441 4.120 -0.002 0.000 0.271 99 V C -0.149 175.882 176.094 -0.105 0.000 1.046 99 V CA -0.372 61.855 62.300 -0.122 0.000 0.945 99 V CB 0.674 32.401 31.823 -0.160 0.000 0.992 99 V HN 0.732 nan 8.190 nan 0.000 0.471 100 R N 5.004 125.425 120.500 -0.131 0.000 2.215 100 R HA 0.641 4.979 4.340 -0.002 0.000 0.336 100 R C -0.136 176.072 176.300 -0.154 0.000 0.996 100 R CA -0.066 55.968 56.100 -0.110 0.000 0.847 100 R CB 0.870 31.113 30.300 -0.096 0.000 1.127 100 R HN 0.798 nan 8.270 nan 0.000 0.465 101 A N 3.950 126.681 122.820 -0.148 0.000 2.409 101 A HA 0.198 4.517 4.320 -0.002 0.000 0.267 101 A C 0.307 177.794 177.584 -0.162 0.000 1.127 101 A CA -0.384 51.525 52.037 -0.214 0.000 0.795 101 A CB 0.298 19.175 19.000 -0.205 0.000 1.061 101 A HN 1.006 nan 8.150 nan 0.000 0.502 102 E N 1.081 121.152 120.200 -0.216 0.000 2.112 102 E HA 0.101 4.450 4.350 -0.002 0.000 0.190 102 E C -0.319 176.337 176.600 0.093 0.000 0.979 102 E CA 0.989 57.359 56.400 -0.050 0.000 0.814 102 E CB 0.064 29.759 29.700 -0.008 0.000 0.762 102 E HN 0.791 nan 8.360 nan 0.000 0.460 103 F N -0.338 119.568 119.950 -0.073 0.000 2.693 103 F HA 0.521 5.047 4.527 -0.002 0.000 0.309 103 F C -1.257 174.486 175.800 -0.095 0.000 1.129 103 F CA -1.724 56.266 58.000 -0.015 0.000 0.948 103 F CB 0.943 39.959 39.000 0.027 0.000 1.315 103 F HN -0.213 nan 8.300 nan 0.000 0.447 104 I N -0.631 120.022 120.570 0.138 0.000 2.934 104 I HA 0.720 4.889 4.170 -0.002 0.000 0.306 104 I C -1.779 174.354 176.117 0.027 0.000 1.110 104 I CA -0.698 60.532 61.300 -0.117 0.000 1.019 104 I CB 2.754 40.584 38.000 -0.284 0.000 1.227 104 I HN 0.591 nan 8.210 nan 0.000 0.434 105 D N 4.573 124.963 120.400 -0.017 0.000 2.479 105 D HA 0.352 4.991 4.640 -0.002 0.000 0.246 105 D C -2.732 173.531 176.300 -0.062 0.000 1.336 105 D CA -0.845 53.188 54.000 0.054 0.000 0.967 105 D CB 2.551 43.576 40.800 0.376 0.000 1.275 105 D HN 0.316 nan 8.370 nan 0.000 0.577 106 P HA 0.164 nan 4.420 nan 0.000 0.271 106 P C -0.342 176.941 177.300 -0.029 0.000 1.216 106 P CA -0.021 62.969 63.100 -0.184 0.000 0.776 106 P CB 0.953 32.486 31.700 -0.279 0.000 0.881 107 L N 1.460 122.686 121.223 0.005 0.000 2.330 107 L HA 0.426 4.765 4.340 -0.002 0.000 0.271 107 L C 0.743 177.624 176.870 0.019 0.000 1.013 107 L CA -1.003 53.854 54.840 0.028 0.000 0.816 107 L CB 1.329 43.411 42.059 0.039 0.000 1.287 107 L HN 0.296 nan 8.230 nan 0.000 0.435 108 E N 0.699 120.913 120.200 0.022 0.000 2.415 108 E HA 0.050 4.399 4.350 -0.002 0.000 0.260 108 E C 0.614 177.221 176.600 0.012 0.000 1.016 108 E CA -0.056 56.356 56.400 0.019 0.000 0.924 108 E CB 0.800 30.512 29.700 0.020 0.000 0.961 108 E HN 0.736 nan 8.360 nan 0.000 0.459 109 G N 5.650 114.456 108.800 0.010 0.000 3.353 109 G HA2 0.012 3.971 3.960 -0.002 0.000 0.247 109 G HA3 0.012 3.971 3.960 -0.002 0.000 0.247 109 G C 0.008 174.910 174.900 0.003 0.000 1.025 109 G CA -0.197 44.906 45.100 0.005 0.000 1.863 109 G HN 0.453 nan 8.290 nan 0.000 0.635 110 R N -1.834 118.668 120.500 0.004 0.000 4.027 110 R HA -0.129 4.210 4.340 -0.002 0.000 0.399 110 R C 0.586 176.888 176.300 0.004 0.000 0.241 110 R CA 0.840 56.941 56.100 0.002 0.000 1.278 110 R CB -1.455 28.844 30.300 -0.001 0.000 1.114 110 R HN 0.928 nan 8.270 nan 0.000 0.507 127 A N 2.563 125.433 122.820 0.083 0.000 2.445 127 A HA 0.502 4.821 4.320 -0.002 0.000 0.242 127 A C -0.204 177.517 177.584 0.228 0.000 1.075 127 A CA 0.183 52.328 52.037 0.180 0.000 0.777 127 A CB 0.299 19.397 19.000 0.163 0.000 1.013 127 A HN 0.180 nan 8.150 nan 0.000 0.493 128 L N 1.649 123.056 121.223 0.306 0.000 2.422 128 L HA 0.684 5.023 4.340 -0.002 0.000 0.264 128 L C -0.997 175.968 176.870 0.159 0.000 0.984 128 L CA -0.291 54.674 54.840 0.208 0.000 0.819 128 L CB 2.245 44.407 42.059 0.172 0.000 1.330 128 L HN 0.717 nan 8.230 nan 0.000 0.410 129 N N 3.335 122.051 118.700 0.027 0.000 2.621 129 N HA 0.412 5.151 4.740 -0.002 0.000 0.271 129 N C -1.975 173.475 175.510 -0.100 0.000 1.181 129 N CA -0.312 52.621 53.050 -0.195 0.000 0.805 129 N CB 1.132 39.352 38.487 -0.445 0.000 1.351 129 N HN 0.743 nan 8.380 nan 0.000 0.539 130 Q N 1.145 120.933 119.800 -0.020 0.000 2.331 130 Q HA 0.650 4.989 4.340 -0.002 0.000 0.272 130 Q C -1.129 174.955 176.000 0.139 0.000 1.062 130 Q CA -1.029 54.801 55.803 0.045 0.000 0.806 130 Q CB 2.975 31.729 28.738 0.027 0.000 1.312 130 Q HN 0.182 nan 8.270 nan 0.000 0.431 131 V N 2.945 122.900 119.914 0.068 0.000 2.789 131 V HA 0.579 4.698 4.120 -0.002 0.000 0.311 131 V C -0.715 175.425 176.094 0.077 0.000 1.073 131 V CA -0.648 61.682 62.300 0.051 0.000 0.921 131 V CB 2.114 33.903 31.823 -0.057 0.000 1.009 131 V HN 0.671 nan 8.190 nan 0.000 0.426 132 I N 5.237 125.867 120.570 0.101 0.000 2.418 132 I HA 0.541 4.710 4.170 -0.002 0.000 0.287 132 I C -0.973 175.156 176.117 0.020 0.000 1.008 132 I CA -0.351 60.994 61.300 0.076 0.000 1.104 132 I CB 1.690 39.771 38.000 0.135 0.000 1.264 132 I HN 0.318 nan 8.210 nan 0.000 0.438 133 L N 6.526 127.749 121.223 0.002 0.000 2.370 133 L HA 0.705 5.044 4.340 -0.002 0.000 0.266 133 L C -0.762 176.104 176.870 -0.008 0.000 1.002 133 L CA -0.681 54.149 54.840 -0.018 0.000 0.818 133 L CB 2.589 44.628 42.059 -0.032 0.000 1.325 133 L HN 0.592 nan 8.230 nan 0.000 0.418 134 M N 1.347 120.939 119.600 -0.013 0.000 2.324 134 M HA 0.735 5.214 4.480 -0.002 0.000 0.288 134 M C -0.808 175.481 176.300 -0.018 0.000 1.097 134 M CA -0.066 55.231 55.300 -0.005 0.000 0.928 134 M CB 2.282 34.884 32.600 0.003 0.000 1.648 134 M HN 0.737 nan 8.290 nan 0.000 0.460 135 G N 2.371 111.161 108.800 -0.017 0.000 2.500 135 G HA2 0.396 4.355 3.960 -0.002 0.000 0.299 135 G HA3 0.396 4.355 3.960 -0.002 0.000 0.299 135 G C -2.025 172.861 174.900 -0.023 0.000 1.242 135 G CA -0.714 44.366 45.100 -0.033 0.000 0.859 135 G HN 0.619 nan 8.290 nan 0.000 0.481 136 N N 0.238 118.916 118.700 -0.036 0.000 2.238 136 N HA 0.426 5.165 4.740 -0.002 0.000 0.302 136 N C -0.490 175.006 175.510 -0.023 0.000 1.072 136 N CA -0.534 52.503 53.050 -0.023 0.000 0.792 136 N CB 2.529 41.005 38.487 -0.019 0.000 1.425 136 N HN 0.365 nan 8.380 nan 0.000 0.478 137 L N 1.293 122.505 121.223 -0.018 0.000 2.499 137 L HA 0.065 4.404 4.340 -0.002 0.000 0.273 137 L C 1.861 178.730 176.870 -0.001 0.000 1.195 137 L CA 0.246 55.076 54.840 -0.016 0.000 0.882 137 L CB 0.142 42.183 42.059 -0.030 0.000 1.133 137 L HN 0.715 nan 8.230 nan 0.000 0.483 138 T N -0.150 114.415 114.554 0.017 0.000 3.107 138 T HA 0.166 4.515 4.350 -0.002 0.000 0.249 138 T C 0.467 175.173 174.700 0.010 0.000 1.096 138 T CA -0.311 61.816 62.100 0.046 0.000 1.012 138 T CB 0.023 68.963 68.868 0.120 0.000 0.977 138 T HN 0.788 nan 8.240 nan 0.000 0.527 139 R N -0.994 119.499 120.500 -0.010 0.000 2.741 139 R HA 0.475 4.814 4.340 -0.002 0.000 0.276 139 R C -2.233 174.044 176.300 -0.037 0.000 1.028 139 R CA -1.027 55.058 56.100 -0.025 0.000 0.865 139 R CB 0.096 30.378 30.300 -0.029 0.000 1.268 139 R HN -0.159 nan 8.270 nan 0.000 0.475 140 D N 2.523 122.898 120.400 -0.042 0.000 2.399 140 D HA 0.202 4.841 4.640 -0.002 0.000 0.241 140 D C -1.943 174.320 176.300 -0.062 0.000 1.133 140 D CA -0.885 53.082 54.000 -0.054 0.000 0.890 140 D CB 0.760 41.530 40.800 -0.050 0.000 1.201 140 D HN 0.288 nan 8.370 nan 0.000 0.432 141 P HA 0.095 nan 4.420 nan 0.000 0.271 141 P C -0.715 176.535 177.300 -0.085 0.000 1.218 141 P CA -0.258 62.791 63.100 -0.085 0.000 0.780 141 P CB 0.863 32.501 31.700 -0.104 0.000 0.901 142 D N 2.575 122.919 120.400 -0.093 0.000 2.454 142 D HA 0.256 4.895 4.640 -0.002 0.000 0.225 142 D C -0.176 176.049 176.300 -0.124 0.000 1.081 142 D CA -0.200 53.745 54.000 -0.092 0.000 0.864 142 D CB 1.051 41.801 40.800 -0.084 0.000 1.040 142 D HN 0.196 nan 8.370 nan 0.000 0.517 143 L N 3.539 124.691 121.223 -0.118 0.000 2.289 143 L HA 0.422 4.761 4.340 -0.002 0.000 0.285 143 L C -0.479 176.299 176.870 -0.155 0.000 1.049 143 L CA -0.031 54.707 54.840 -0.171 0.000 0.804 143 L CB 0.498 42.469 42.059 -0.146 0.000 1.195 143 L HN 0.158 nan 8.230 nan 0.000 0.428 144 R N 3.566 123.916 120.500 -0.250 0.000 2.869 144 R HA 0.521 4.860 4.340 -0.002 0.000 0.263 144 R C -1.636 174.493 176.300 -0.285 0.000 1.066 144 R CA -0.799 55.218 56.100 -0.137 0.000 0.960 144 R CB 1.312 31.559 30.300 -0.088 0.000 1.221 144 R HN 0.529 nan 8.270 nan 0.000 0.474 145 Y N -0.716 119.576 120.300 -0.012 0.000 2.536 145 Y HA 0.385 4.934 4.550 -0.002 0.000 0.347 145 Y C 0.714 176.639 175.900 0.042 0.000 1.000 145 Y CA -0.584 57.527 58.100 0.019 0.000 1.051 145 Y CB 2.181 40.656 38.460 0.025 0.000 1.259 145 Y HN 0.631 nan 8.280 nan 0.000 0.468 146 T N -1.483 113.215 114.554 0.240 0.000 2.902 146 T HA 0.292 4.641 4.350 -0.002 0.000 0.280 146 T C -2.131 172.665 174.700 0.159 0.000 0.992 146 T CA -1.987 60.224 62.100 0.186 0.000 1.015 146 T CB 1.492 70.487 68.868 0.212 0.000 1.044 146 T HN 0.304 nan 8.240 nan 0.000 0.520 147 P HA -0.163 nan 4.420 nan 0.000 0.216 147 P C 1.813 179.162 177.300 0.082 0.000 1.157 147 P CA 1.132 64.283 63.100 0.084 0.000 0.880 147 P CB -0.008 31.733 31.700 0.069 0.000 0.791 148 Q N -1.786 118.069 119.800 0.092 0.000 2.297 148 Q HA -0.043 4.296 4.340 -0.002 0.000 0.208 148 Q C 1.514 177.573 176.000 0.097 0.000 0.981 148 Q CA 1.659 57.512 55.803 0.084 0.000 0.876 148 Q CB -0.777 28.014 28.738 0.087 0.000 0.921 148 Q HN 0.411 nan 8.270 nan 0.000 0.446 149 G N 0.652 109.534 108.800 0.136 0.000 2.135 149 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.183 149 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.183 149 G C -0.038 175.038 174.900 0.294 0.000 1.004 149 G CA 0.192 45.392 45.100 0.168 0.000 0.677 149 G HN 0.252 nan 8.290 nan 0.000 0.512 150 T N 1.362 116.084 114.554 0.280 0.000 2.832 150 T HA 0.630 4.979 4.350 -0.002 0.000 0.296 150 T C 0.765 175.602 174.700 0.229 0.000 0.968 150 T CA 0.569 62.838 62.100 0.281 0.000 1.107 150 T CB 1.616 70.651 68.868 0.278 0.000 0.916 150 T HN 1.322 nan 8.240 nan 0.000 0.517 151 A N 2.986 125.861 122.820 0.092 0.000 2.401 151 A HA 0.622 4.941 4.320 -0.002 0.000 0.259 151 A C -0.102 177.321 177.584 -0.267 0.000 1.103 151 A CA -0.508 51.298 52.037 -0.384 0.000 0.789 151 A CB 0.436 19.238 19.000 -0.330 0.000 1.035 151 A HN 0.731 nan 8.150 nan 0.000 0.491 152 V N 3.513 123.141 119.914 -0.476 0.000 2.808 152 V HA 0.660 4.779 4.120 -0.002 0.000 0.308 152 V C -1.111 174.682 176.094 -0.502 0.000 1.099 152 V CA -0.452 61.470 62.300 -0.631 0.000 0.920 152 V CB 1.879 33.125 31.823 -0.963 0.000 1.014 152 V HN 1.164 nan 8.190 nan 0.000 0.425 153 V N 6.505 126.144 119.914 -0.458 0.000 2.914 153 V HA 0.884 5.003 4.120 -0.002 0.000 0.314 153 V C -0.787 175.142 176.094 -0.276 0.000 1.084 153 V CA -0.766 61.352 62.300 -0.303 0.000 0.963 153 V CB 2.304 34.004 31.823 -0.206 0.000 1.025 153 V HN 1.076 nan 8.190 nan 0.000 0.432 154 R N 4.463 124.846 120.500 -0.196 0.000 2.561 154 R HA 0.841 5.180 4.340 -0.002 0.000 0.297 154 R C -1.745 174.490 176.300 -0.108 0.000 0.969 154 R CA -0.470 55.539 56.100 -0.151 0.000 0.879 154 R CB 1.541 31.760 30.300 -0.135 0.000 1.178 154 R HN 0.795 nan 8.270 nan 0.000 0.445 155 L N 0.535 121.707 121.223 -0.085 0.000 2.424 155 L HA 0.946 5.285 4.340 -0.002 0.000 0.258 155 L C -0.233 176.609 176.870 -0.046 0.000 0.995 155 L CA -0.907 53.895 54.840 -0.063 0.000 0.821 155 L CB 2.183 44.207 42.059 -0.058 0.000 1.383 155 L HN 0.583 nan 8.230 nan 0.000 0.410 156 G N 1.224 110.004 108.800 -0.034 0.000 2.356 156 G HA2 0.657 4.616 3.960 -0.002 0.000 0.322 156 G HA3 0.657 4.616 3.960 -0.002 0.000 0.322 156 G C -1.616 173.279 174.900 -0.009 0.000 1.125 156 G CA -0.503 44.588 45.100 -0.016 0.000 0.885 156 G HN 0.660 nan 8.290 nan 0.000 0.467 157 L N 1.881 123.093 121.223 -0.018 0.000 2.365 157 L HA 0.809 5.148 4.340 -0.002 0.000 0.273 157 L C 0.116 176.926 176.870 -0.099 0.000 1.000 157 L CA -0.765 54.049 54.840 -0.043 0.000 0.819 157 L CB 2.007 44.037 42.059 -0.049 0.000 1.284 157 L HN 0.649 nan 8.230 nan 0.000 0.418 158 A N 4.876 127.612 122.820 -0.140 0.000 2.258 158 A HA 0.730 5.049 4.320 -0.002 0.000 0.316 158 A C -1.225 176.208 177.584 -0.251 0.000 1.279 158 A CA -0.477 51.356 52.037 -0.340 0.000 0.876 158 A CB 0.798 19.634 19.000 -0.273 0.000 1.170 158 A HN 0.457 nan 8.150 nan 0.000 0.520 159 V N 4.035 123.789 119.914 -0.266 0.000 2.409 159 V HA 0.439 4.558 4.120 -0.002 0.000 0.291 159 V C -0.344 175.690 176.094 -0.101 0.000 1.020 159 V CA -0.749 61.472 62.300 -0.132 0.000 0.848 159 V CB 1.529 33.306 31.823 -0.077 0.000 0.990 159 V HN 0.879 nan 8.190 nan 0.000 0.430 160 N N 4.045 122.700 118.700 -0.074 0.000 2.549 160 N HA 0.328 5.067 4.740 -0.002 0.000 0.281 160 N C -0.398 175.103 175.510 -0.014 0.000 1.084 160 N CA -0.320 52.702 53.050 -0.046 0.000 0.862 160 N CB 1.968 40.404 38.487 -0.084 0.000 1.333 160 N HN 0.760 nan 8.380 nan 0.000 0.523 170 R N 0.581 121.045 120.500 -0.061 0.000 2.712 170 R HA 0.510 4.849 4.340 -0.002 0.000 0.272 170 R C -1.411 174.729 176.300 -0.267 0.000 1.032 170 R CA -0.736 55.288 56.100 -0.126 0.000 0.874 170 R CB 1.196 31.427 30.300 -0.115 0.000 1.256 170 R HN -0.142 nan 8.270 nan 0.000 0.468 171 T N 1.633 116.026 114.554 -0.268 0.000 2.856 171 T HA 0.280 4.629 4.350 -0.002 0.000 0.292 171 T C -0.607 173.687 174.700 -0.677 0.000 0.980 171 T CA -0.234 61.600 62.100 -0.444 0.000 1.091 171 T CB 0.250 68.825 68.868 -0.490 0.000 0.936 171 T HN 0.311 nan 8.240 nan 0.000 0.503 172 H N 2.496 121.310 119.070 -0.426 0.000 2.504 172 H HA 0.280 4.836 4.556 -0.001 0.000 0.322 172 H C -0.729 174.200 175.328 -0.665 0.000 1.055 172 H CA -0.481 55.373 56.048 -0.323 0.000 1.231 172 H CB 0.611 30.300 29.762 -0.121 0.000 1.417 172 H HN 0.470 nan 8.280 nan 0.000 0.472 173 F N 3.922 123.571 119.950 -0.501 0.000 2.391 173 F HA 0.303 4.828 4.527 -0.003 0.000 0.359 173 F C 0.205 175.735 175.800 -0.450 0.000 1.122 173 F CA -0.522 57.133 58.000 -0.574 0.000 1.120 173 F CB 0.732 39.228 39.000 -0.841 0.000 1.142 173 F HN 0.182 nan 8.300 nan 0.000 0.483 174 L N 3.358 124.512 121.223 -0.115 0.000 2.386 174 L HA 0.512 4.851 4.340 -0.002 0.000 0.271 174 L C -0.346 176.500 176.870 -0.039 0.000 0.993 174 L CA -1.068 53.737 54.840 -0.059 0.000 0.819 174 L CB 1.836 43.862 42.059 -0.056 0.000 1.294 174 L HN 0.372 nan 8.230 nan 0.000 0.414 175 E N 2.469 122.653 120.200 -0.026 0.000 2.227 175 E HA 0.467 4.816 4.350 -0.002 0.000 0.282 175 E C -0.893 175.685 176.600 -0.036 0.000 1.015 175 E CA -0.323 56.059 56.400 -0.030 0.000 0.823 175 E CB 2.527 32.212 29.700 -0.025 0.000 1.081 175 E HN 0.210 nan 8.360 nan 0.000 0.396 176 V N 2.954 122.842 119.914 -0.044 0.000 2.680 176 V HA 0.344 4.463 4.120 -0.002 0.000 0.309 176 V C -0.161 175.890 176.094 -0.071 0.000 1.052 176 V CA -0.792 61.481 62.300 -0.045 0.000 0.908 176 V CB 2.038 33.842 31.823 -0.032 0.000 1.001 176 V HN 0.564 nan 8.190 nan 0.000 0.431 177 Q N 2.204 121.959 119.800 -0.077 0.000 2.375 177 Q HA 0.834 5.173 4.340 -0.002 0.000 0.271 177 Q C -1.093 174.816 176.000 -0.151 0.000 1.074 177 Q CA -0.486 55.222 55.803 -0.159 0.000 0.808 177 Q CB 2.324 30.960 28.738 -0.169 0.000 1.327 177 Q HN 0.993 nan 8.270 nan 0.000 0.441 178 A N 2.638 125.290 122.820 -0.279 0.000 2.527 178 A HA 0.853 5.172 4.320 -0.002 0.000 0.293 178 A C -2.099 175.238 177.584 -0.411 0.000 1.117 178 A CA -0.653 51.285 52.037 -0.166 0.000 0.723 178 A CB 1.029 20.007 19.000 -0.037 0.000 1.313 178 A HN 0.752 nan 8.150 nan 0.000 0.411 179 W N 0.208 121.483 121.300 -0.043 0.000 2.902 179 W HA 0.741 5.401 4.660 -0.000 0.000 0.346 179 W C 0.853 177.356 176.519 -0.026 0.000 1.139 179 W CA -0.175 57.141 57.345 -0.049 0.000 1.139 179 W CB 1.027 30.452 29.460 -0.059 0.000 1.439 179 W HN 1.164 nan 8.180 nan 0.000 0.558 180 R N 0.099 120.755 120.500 0.260 0.000 3.772 180 R HA -0.361 3.978 4.340 -0.002 0.000 0.480 180 R C 1.281 177.651 176.300 0.117 0.000 0.241 180 R CA 2.021 58.222 56.100 0.169 0.000 1.508 180 R CB -1.074 29.325 30.300 0.166 0.000 0.956 180 R HN 0.611 nan 8.270 nan 0.000 0.583 181 E N 0.908 121.174 120.200 0.111 0.000 2.085 181 E HA -0.102 4.247 4.350 -0.002 0.000 0.194 181 E C 2.025 178.702 176.600 0.128 0.000 0.994 181 E CA 1.718 58.181 56.400 0.106 0.000 0.801 181 E CB -0.143 29.602 29.700 0.075 0.000 0.743 181 E HN 0.345 nan 8.360 nan 0.000 0.453 182 L N 0.177 121.463 121.223 0.104 0.000 2.083 182 L HA -0.196 4.143 4.340 -0.002 0.000 0.209 182 L C 2.369 179.346 176.870 0.178 0.000 1.083 182 L CA 1.046 55.962 54.840 0.127 0.000 0.752 182 L CB -0.415 41.688 42.059 0.072 0.000 0.899 182 L HN 0.207 nan 8.230 nan 0.000 0.433 183 A N -0.593 122.276 122.820 0.080 0.000 1.969 183 A HA -0.171 4.148 4.320 -0.002 0.000 0.218 183 A C 2.154 179.738 177.584 0.001 0.000 1.169 183 A CA 1.259 53.286 52.037 -0.015 0.000 0.635 183 A CB -0.260 18.658 19.000 -0.136 0.000 0.810 183 A HN 0.411 nan 8.150 nan 0.000 0.445 184 E N -1.651 118.585 120.200 0.059 0.000 2.107 184 E HA -0.187 4.162 4.350 -0.002 0.000 0.191 184 E C 1.813 178.478 176.600 0.109 0.000 0.982 184 E CA 1.113 57.556 56.400 0.071 0.000 0.809 184 E CB -0.249 29.518 29.700 0.112 0.000 0.756 184 E HN 0.900 nan 8.360 nan 0.000 0.459 185 W N 1.846 123.138 121.300 -0.013 0.000 2.381 185 W HA -0.090 4.570 4.660 -0.000 0.000 0.301 185 W C 2.332 178.837 176.519 -0.023 0.000 1.205 185 W CA 1.937 59.275 57.345 -0.011 0.000 1.285 185 W CB -0.209 29.247 29.460 -0.008 0.000 1.133 185 W HN -0.010 nan 8.180 nan 0.000 0.521 186 A N 0.412 123.304 122.820 0.120 0.000 1.972 186 A HA -0.224 4.095 4.320 -0.002 0.000 0.219 186 A C 2.064 179.502 177.584 -0.244 0.000 1.169 186 A CA 2.340 54.291 52.037 -0.144 0.000 0.635 186 A CB -1.536 17.518 19.000 0.090 0.000 0.810 186 A HN 0.437 nan 8.150 nan 0.000 0.446 187 S N 0.044 115.650 115.700 -0.158 0.000 2.465 187 S HA -0.142 4.327 4.470 -0.002 0.000 0.241 187 S C 1.222 175.718 174.600 -0.174 0.000 1.000 187 S CA 1.270 59.385 58.200 -0.141 0.000 0.964 187 S CB -0.376 62.771 63.200 -0.089 0.000 0.763 187 S HN 0.654 nan 8.310 nan 0.000 0.512 188 E N 0.678 120.718 120.200 -0.268 0.000 2.478 188 E HA 0.229 4.578 4.350 -0.002 0.000 0.194 188 E C 0.380 176.813 176.600 -0.279 0.000 1.045 188 E CA -0.055 56.188 56.400 -0.261 0.000 0.868 188 E CB -0.032 29.483 29.700 -0.308 0.000 0.885 188 E HN 0.596 nan 8.360 nan 0.000 0.505 189 L N 0.558 121.590 121.223 -0.317 0.000 2.475 189 L HA 0.363 4.702 4.340 -0.002 0.000 0.253 189 L C 0.333 177.109 176.870 -0.156 0.000 1.198 189 L CA -0.480 54.206 54.840 -0.258 0.000 0.814 189 L CB 0.639 42.537 42.059 -0.269 0.000 1.134 189 L HN -0.078 nan 8.230 nan 0.000 0.478 190 A N 0.755 123.505 122.820 -0.117 0.000 2.527 190 A HA 0.427 4.746 4.320 -0.002 0.000 0.293 190 A C -0.901 176.648 177.584 -0.059 0.000 1.117 190 A CA -0.777 51.212 52.037 -0.080 0.000 0.723 190 A CB 1.335 20.295 19.000 -0.068 0.000 1.313 190 A HN 0.635 nan 8.150 nan 0.000 0.411 191 K N 0.028 120.401 120.400 -0.045 0.000 2.511 191 K HA 0.292 4.611 4.320 -0.002 0.000 0.280 191 K C 1.191 177.776 176.600 -0.024 0.000 1.008 191 K CA 1.745 58.014 56.287 -0.030 0.000 1.050 191 K CB -0.112 32.374 32.500 -0.024 0.000 0.889 191 K HN 1.945 nan 8.250 nan 0.000 0.484 192 G N 3.194 111.984 108.800 -0.017 0.000 2.258 192 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.233 192 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.233 192 G C -0.332 174.560 174.900 -0.013 0.000 1.006 192 G CA 0.127 45.220 45.100 -0.011 0.000 0.620 192 G HN 0.724 nan 8.290 nan 0.000 0.511 193 D N 1.572 121.958 120.400 -0.024 0.000 2.423 193 D HA 0.475 5.114 4.640 -0.002 0.000 0.238 193 D C 1.080 177.374 176.300 -0.010 0.000 1.142 193 D CA 1.041 55.027 54.000 -0.023 0.000 0.884 193 D CB 0.893 41.663 40.800 -0.050 0.000 1.199 193 D HN 0.519 nan 8.370 nan 0.000 0.438 194 G N 0.506 109.310 108.800 0.005 0.000 2.444 194 G HA2 0.472 4.431 3.960 -0.002 0.000 0.268 194 G HA3 0.472 4.431 3.960 -0.002 0.000 0.268 194 G C -0.895 174.026 174.900 0.035 0.000 1.203 194 G CA -0.169 44.941 45.100 0.017 0.000 0.835 194 G HN 0.343 nan 8.290 nan 0.000 0.543 195 L N 1.243 122.488 121.223 0.036 0.000 2.513 195 L HA 0.625 4.964 4.340 -0.002 0.000 0.261 195 L C -1.460 175.437 176.870 0.047 0.000 0.945 195 L CA -0.924 53.955 54.840 0.065 0.000 0.848 195 L CB 2.304 44.401 42.059 0.064 0.000 1.334 195 L HN 0.509 nan 8.230 nan 0.000 0.407 196 L N 5.585 126.842 121.223 0.056 0.000 2.287 196 L HA 0.815 5.154 4.340 -0.002 0.000 0.287 196 L C -1.379 175.506 176.870 0.025 0.000 1.022 196 L CA -0.249 54.608 54.840 0.028 0.000 0.814 196 L CB 1.655 43.724 42.059 0.017 0.000 1.217 196 L HN 0.381 nan 8.230 nan 0.000 0.420 197 V N 6.579 126.501 119.914 0.013 0.000 2.495 197 V HA 0.542 4.661 4.120 -0.002 0.000 0.298 197 V C -0.096 175.999 176.094 0.001 0.000 1.031 197 V CA -0.461 61.844 62.300 0.008 0.000 0.871 197 V CB 1.748 33.574 31.823 0.005 0.000 0.988 197 V HN 0.633 nan 8.190 nan 0.000 0.432 198 I N 3.686 124.252 120.570 -0.007 0.000 2.439 198 I HA 0.797 4.966 4.170 -0.002 0.000 0.285 198 I C 0.518 176.629 176.117 -0.011 0.000 1.021 198 I CA 0.003 61.298 61.300 -0.008 0.000 1.091 198 I CB 1.771 39.759 38.000 -0.021 0.000 1.242 198 I HN 0.839 nan 8.210 nan 0.000 0.439 199 G N 6.006 114.801 108.800 -0.009 0.000 2.677 199 G HA2 0.562 4.521 3.960 -0.002 0.000 0.283 199 G HA3 0.562 4.521 3.960 -0.002 0.000 0.283 199 G C -1.381 173.502 174.900 -0.030 0.000 1.221 199 G CA -0.749 44.342 45.100 -0.014 0.000 0.851 199 G HN 0.418 nan 8.290 nan 0.000 0.504 200 R N -0.829 119.647 120.500 -0.040 0.000 2.803 200 R HA 0.603 4.942 4.340 -0.002 0.000 0.276 200 R C -1.462 174.777 176.300 -0.102 0.000 0.978 200 R CA -0.843 55.208 56.100 -0.082 0.000 0.939 200 R CB 2.425 32.690 30.300 -0.060 0.000 1.179 200 R HN 0.324 nan 8.270 nan 0.000 0.472 201 L N 3.235 124.341 121.223 -0.194 0.000 2.265 201 L HA 0.333 4.672 4.340 -0.002 0.000 0.288 201 L C -0.469 176.401 176.870 -0.000 0.000 1.058 201 L CA -0.180 54.532 54.840 -0.214 0.000 0.809 201 L CB 1.315 43.057 42.059 -0.529 0.000 1.179 201 L HN 0.528 nan 8.230 nan 0.000 0.429 202 V N 2.132 122.105 119.914 0.097 0.000 3.126 202 V HA 0.719 4.838 4.120 -0.002 0.000 0.314 202 V C -0.455 175.730 176.094 0.152 0.000 1.138 202 V CA -0.937 61.468 62.300 0.175 0.000 1.034 202 V CB 2.104 33.981 31.823 0.090 0.000 1.075 202 V HN 0.823 nan 8.190 nan 0.000 0.442 203 N N 0.177 118.913 118.700 0.060 0.000 2.453 203 N HA 0.708 5.447 4.740 -0.002 0.000 0.290 203 N C -1.448 173.951 175.510 -0.185 0.000 1.250 203 N CA -0.800 52.160 53.050 -0.150 0.000 0.815 203 N CB 1.913 40.278 38.487 -0.204 0.000 1.381 203 N HN 0.906 nan 8.380 nan 0.000 0.510 215 F N 1.314 121.285 119.950 0.036 0.000 2.569 215 F HA 0.457 4.983 4.527 -0.002 0.000 0.312 215 F C -1.178 174.649 175.800 0.046 0.000 1.109 215 F CA -0.233 57.792 58.000 0.042 0.000 0.919 215 F CB 2.278 41.305 39.000 0.044 0.000 1.211 215 F HN 0.381 nan 8.300 nan 0.000 0.446 216 Q N 3.789 123.388 119.800 -0.335 0.000 2.285 216 Q HA 0.418 4.757 4.340 -0.002 0.000 0.269 216 Q C -1.641 174.181 176.000 -0.298 0.000 1.030 216 Q CA -0.637 55.059 55.803 -0.177 0.000 0.788 216 Q CB 2.334 31.026 28.738 -0.076 0.000 1.266 216 Q HN 0.720 nan 8.270 nan 0.000 0.438 217 T N 4.412 118.912 114.554 -0.090 0.000 2.795 217 T HA 0.596 4.945 4.350 -0.002 0.000 0.282 217 T C -0.458 174.238 174.700 -0.006 0.000 0.980 217 T CA -0.477 61.610 62.100 -0.021 0.000 1.012 217 T CB 0.666 69.605 68.868 0.118 0.000 0.936 217 T HN 0.664 nan 8.240 nan 0.000 0.457 218 R N 0.545 121.037 120.500 -0.013 0.000 2.846 218 R HA 0.818 5.157 4.340 -0.002 0.000 0.263 218 R C -1.913 174.373 176.300 -0.024 0.000 1.080 218 R CA -0.945 55.144 56.100 -0.019 0.000 0.961 218 R CB 0.849 31.135 30.300 -0.024 0.000 1.231 218 R HN 0.326 nan 8.270 nan 0.000 0.465 219 V N 0.896 120.793 119.914 -0.029 0.000 2.459 219 V HA 0.317 4.436 4.120 -0.002 0.000 0.295 219 V C -0.633 175.456 176.094 -0.008 0.000 1.029 219 V CA -0.617 61.664 62.300 -0.032 0.000 0.874 219 V CB 1.365 33.163 31.823 -0.041 0.000 0.985 219 V HN 0.793 nan 8.190 nan 0.000 0.438 220 E N 3.425 123.631 120.200 0.010 0.000 2.115 220 E HA 0.617 4.966 4.350 -0.002 0.000 0.282 220 E C 0.005 176.629 176.600 0.040 0.000 0.987 220 E CA -0.297 56.135 56.400 0.054 0.000 0.797 220 E CB 1.307 31.054 29.700 0.079 0.000 1.086 220 E HN 0.892 nan 8.360 nan 0.000 0.397 221 A N 4.941 127.789 122.820 0.046 0.000 2.440 221 A HA 0.253 4.572 4.320 -0.002 0.000 0.251 221 A C 0.418 178.027 177.584 0.042 0.000 1.089 221 A CA -0.144 51.912 52.037 0.033 0.000 0.779 221 A CB 0.293 19.310 19.000 0.028 0.000 1.022 221 A HN 0.905 nan 8.150 nan 0.000 0.492 222 L N 1.278 122.509 121.223 0.013 0.000 2.500 222 L HA 0.248 4.587 4.340 -0.002 0.000 0.219 222 L C 0.535 177.393 176.870 -0.019 0.000 1.057 222 L CA 0.294 55.136 54.840 0.002 0.000 0.854 222 L CB -0.101 41.952 42.059 -0.009 0.000 1.078 222 L HN 0.560 nan 8.230 nan 0.000 0.480 223 R N 0.627 121.108 120.500 -0.032 0.000 2.651 223 R HA 0.697 5.036 4.340 -0.002 0.000 0.278 223 R C -1.359 174.899 176.300 -0.070 0.000 1.010 223 R CA -0.459 55.600 56.100 -0.070 0.000 0.896 223 R CB 2.701 32.958 30.300 -0.071 0.000 1.211 223 R HN -0.036 nan 8.270 nan 0.000 0.456 224 L N 1.966 123.105 121.223 -0.141 0.000 2.436 224 L HA 0.524 4.863 4.340 -0.002 0.000 0.268 224 L C -0.460 176.243 176.870 -0.280 0.000 0.974 224 L CA -0.727 54.047 54.840 -0.109 0.000 0.826 224 L CB 2.359 44.431 42.059 0.023 0.000 1.291 224 L HN 0.398 nan 8.230 nan 0.000 0.406 225 E N 2.468 122.617 120.200 -0.085 0.000 2.408 225 E HA 0.489 4.838 4.350 -0.002 0.000 0.275 225 E C -1.212 175.478 176.600 0.149 0.000 0.935 225 E CA -0.895 55.463 56.400 -0.069 0.000 0.775 225 E CB 2.971 32.629 29.700 -0.070 0.000 1.277 225 E HN 0.424 nan 8.360 nan 0.000 0.455 226 R N 1.722 122.345 120.500 0.205 0.000 2.265 226 R HA 0.450 4.789 4.340 -0.002 0.000 0.328 226 R C -2.095 174.261 176.300 0.093 0.000 0.969 226 R CA -1.556 54.665 56.100 0.201 0.000 0.832 226 R CB 0.951 31.405 30.300 0.256 0.000 1.139 226 R HN 0.196 nan 8.270 nan 0.000 0.457 254 E N 1.807 122.004 120.200 -0.005 0.000 2.199 254 E HA 0.636 4.985 4.350 -0.002 0.000 0.265 254 E C -1.464 175.190 176.600 0.090 0.000 0.882 254 E CA -0.316 56.115 56.400 0.051 0.000 0.759 254 E CB 2.049 31.794 29.700 0.075 0.000 1.148 254 E HN 0.528 nan 8.360 nan 0.000 0.412 255 D N 2.890 123.438 120.400 0.247 0.000 6.356 255 D HA 0.145 4.784 4.640 -0.002 0.000 0.323 255 D C -1.784 174.918 176.300 0.669 0.000 1.702 255 D CA -0.331 53.944 54.000 0.458 0.000 1.615 255 D CB -0.430 40.483 40.800 0.188 0.000 2.063 255 D HN 0.434 nan 8.370 nan 0.000 0.678 256 F N -1.630 118.322 119.950 0.003 0.000 2.365 256 F HA 0.347 4.873 4.527 -0.002 0.000 0.318 256 F C -3.080 172.721 175.800 0.002 0.000 1.062 256 F CA -0.944 57.058 58.000 0.003 0.000 0.839 256 F CB -0.959 38.043 39.000 0.004 0.000 3.362 256 F HN 0.329 nan 8.300 nan 0.000 0.342 257 P HA 0.421 nan 4.420 nan 0.000 0.210 257 P C -2.816 174.478 177.300 -0.011 0.000 1.801 257 P CA -1.150 61.960 63.100 0.017 0.000 1.276 257 P CB 1.370 33.090 31.700 0.034 0.000 1.572 258 P HA -0.040 nan 4.420 nan 0.000 0.229 258 P C -0.185 177.118 177.300 0.004 0.000 1.485 258 P CA 0.278 63.379 63.100 0.000 0.000 1.217 258 P CB -0.357 31.352 31.700 0.016 0.000 1.852 259 E N -0.073 120.124 120.200 -0.005 0.000 2.351 259 E HA 0.103 4.452 4.350 -0.002 0.000 0.236 259 E C 0.573 177.171 176.600 -0.004 0.000 1.341 259 E CA -0.588 55.812 56.400 -0.001 0.000 1.579 259 E CB -0.332 29.366 29.700 -0.004 0.000 1.393 259 E HN 0.275 nan 8.360 nan 0.000 0.438 260 E N 0.000 120.198 120.200 -0.003 0.000 2.725 260 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 260 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 260 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 260 E HN 0.000 nan 8.360 nan 0.000 0.440