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 3d2c_1_G DATA FIRST_RESID 3 DATA SEQUENCE HNPVVMVHGI GGSSSNFEGI KSYLVSQGWS RDKLYAVDFW DKTGTNYNNG DATA SEQUENCE PVLSRFVQKV LDETGAKKVD IVAHSMGGAN TLYYIKYLDG GNKVANVVTL DATA SEQUENCE GGANRLTTDK APPGTDPNQK ILYTSIYSSD DMIVMNYLSR LDGARNVQIH DATA SEQUENCE GVGHMGLLYS SQVYSLIKEG LNGGGQNTN 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.310 175.328 -0.030 0.000 0.993 3 H CA 0.000 55.940 56.048 -0.180 0.000 1.023 3 H CB 0.000 29.467 29.762 -0.492 0.000 1.292 4 N N 2.437 121.246 118.700 0.182 0.000 2.424 4 N HA 0.163 4.894 4.740 -0.015 0.000 0.257 4 N C -2.398 173.224 175.510 0.186 0.000 1.250 4 N CA -1.509 51.622 53.050 0.135 0.000 0.946 4 N CB 0.405 38.956 38.487 0.107 0.000 1.175 4 N HN 0.303 nan 8.380 nan 0.000 0.477 5 P HA 0.073 nan 4.420 nan 0.000 0.269 5 P C -0.604 176.817 177.300 0.202 0.000 1.215 5 P CA -0.078 63.153 63.100 0.217 0.000 0.780 5 P CB 0.641 32.456 31.700 0.191 0.000 0.898 6 V N 3.402 123.452 119.914 0.227 0.000 2.417 6 V HA 0.249 4.360 4.120 -0.015 0.000 0.291 6 V C 0.058 176.234 176.094 0.137 0.000 1.024 6 V CA -0.559 61.814 62.300 0.123 0.000 0.861 6 V CB 1.899 33.729 31.823 0.012 0.000 0.985 6 V HN 0.202 nan 8.190 nan 0.000 0.436 7 V N 6.530 126.487 119.914 0.072 0.000 2.370 7 V HA 0.457 4.568 4.120 -0.015 0.000 0.283 7 V C 0.058 176.065 176.094 -0.144 0.000 1.023 7 V CA -0.344 62.002 62.300 0.077 0.000 0.857 7 V CB 1.473 33.372 31.823 0.126 0.000 0.985 7 V HN 0.823 nan 8.190 nan 0.000 0.443 8 M N 5.379 124.773 119.600 -0.344 0.000 2.180 8 M HA 0.533 5.004 4.480 -0.015 0.000 0.350 8 M C -0.942 174.901 176.300 -0.762 0.000 1.125 8 M CA -0.616 54.188 55.300 -0.826 0.000 1.031 8 M CB 1.793 33.513 32.600 -1.467 0.000 1.623 8 M HN 0.336 nan 8.290 nan 0.000 0.451 9 V N 2.850 122.475 119.914 -0.481 0.000 2.334 9 V HA 0.270 4.381 4.120 -0.015 0.000 0.281 9 V C -0.193 176.046 176.094 0.241 0.000 1.016 9 V CA -0.914 61.283 62.300 -0.172 0.000 0.832 9 V CB 0.332 32.137 31.823 -0.029 0.000 0.999 9 V HN 0.906 nan 8.190 nan 0.000 0.439 10 H N 2.824 122.099 119.070 0.341 0.000 2.581 10 H HA 0.802 5.349 4.556 -0.015 0.000 0.369 10 H C 0.500 176.009 175.328 0.301 0.000 1.351 10 H CA 0.173 56.461 56.048 0.400 0.000 1.434 10 H CB 0.865 30.783 29.762 0.260 0.000 1.558 10 H HN 0.644 nan 8.280 nan 0.000 0.608 11 G N -0.336 108.769 108.800 0.507 0.000 2.857 11 G HA2 0.398 4.349 3.960 -0.015 0.000 0.217 11 G HA3 0.398 4.349 3.960 -0.015 0.000 0.217 11 G C -0.391 174.712 174.900 0.337 0.000 1.357 11 G CA -1.231 44.049 45.100 0.300 0.000 1.033 11 G HN 0.717 nan 8.290 nan 0.000 0.571 12 I N 1.435 122.098 120.570 0.154 0.000 2.741 12 I HA 0.191 4.352 4.170 -0.015 0.000 0.288 12 I C 1.599 177.775 176.117 0.098 0.000 1.192 12 I CA 1.748 63.108 61.300 0.102 0.000 1.426 12 I CB 0.472 38.491 38.000 0.031 0.000 1.367 12 I HN 0.902 nan 8.210 nan 0.000 0.563 13 G N 4.210 113.053 108.800 0.072 0.000 2.175 13 G HA2 -0.214 3.737 3.960 -0.015 0.000 0.265 13 G HA3 -0.214 3.737 3.960 -0.015 0.000 0.265 13 G C 0.504 175.387 174.900 -0.028 0.000 0.979 13 G CA 0.141 45.258 45.100 0.027 0.000 0.663 13 G HN 0.994 nan 8.290 nan 0.000 0.533 14 G N -0.938 107.822 108.800 -0.067 0.000 2.532 14 G HA2 0.903 4.854 3.960 -0.015 0.000 0.291 14 G HA3 0.903 4.854 3.960 -0.015 0.000 0.291 14 G C 0.136 174.557 174.900 -0.798 0.000 1.349 14 G CA 0.666 45.616 45.100 -0.250 0.000 1.038 14 G HN 1.852 nan 8.290 nan 0.000 0.518 15 S N -3.028 112.265 115.700 -0.678 0.000 2.636 15 S HA 0.374 4.835 4.470 -0.015 0.000 0.268 15 S C 1.103 175.671 174.600 -0.053 0.000 1.159 15 S CA 0.544 58.433 58.200 -0.518 0.000 0.815 15 S CB 0.930 64.000 63.200 -0.217 0.000 1.130 15 S HN 1.308 nan 8.310 nan 0.000 0.471 16 S N 1.205 116.959 115.700 0.089 0.000 2.420 16 S HA -0.109 4.352 4.470 -0.015 0.000 0.237 16 S C 1.697 176.396 174.600 0.166 0.000 1.023 16 S CA 1.583 59.895 58.200 0.186 0.000 0.991 16 S CB -1.085 62.169 63.200 0.090 0.000 0.792 16 S HN 0.739 nan 8.310 nan 0.000 0.488 17 S N 2.924 118.661 115.700 0.061 0.000 2.419 17 S HA -0.047 4.414 4.470 -0.015 0.000 0.233 17 S C 1.578 176.183 174.600 0.008 0.000 1.016 17 S CA 0.968 59.192 58.200 0.040 0.000 0.974 17 S CB -0.518 62.690 63.200 0.014 0.000 0.786 17 S HN 0.589 nan 8.310 nan 0.000 0.492 18 N N 0.939 119.587 118.700 -0.087 0.000 2.443 18 N HA -0.016 4.715 4.740 -0.015 0.000 0.184 18 N C 0.573 175.754 175.510 -0.548 0.000 1.037 18 N CA 0.843 53.709 53.050 -0.307 0.000 0.896 18 N CB -0.318 37.877 38.487 -0.488 0.000 0.959 18 N HN 0.433 nan 8.380 nan 0.000 0.442 19 F N 0.838 120.733 119.950 -0.093 0.000 2.695 19 F HA 0.227 4.745 4.527 -0.014 0.000 0.303 19 F C 1.778 177.505 175.800 -0.121 0.000 1.091 19 F CA -0.204 57.711 58.000 -0.142 0.000 1.300 19 F CB 0.306 39.241 39.000 -0.109 0.000 1.071 19 F HN -0.162 nan 8.300 nan 0.000 0.578 20 E N 0.458 120.696 120.200 0.063 0.000 2.130 20 E HA -0.176 4.165 4.350 -0.015 0.000 0.196 20 E C 2.503 179.131 176.600 0.047 0.000 0.998 20 E CA 1.289 57.730 56.400 0.068 0.000 0.806 20 E CB -0.678 29.080 29.700 0.096 0.000 0.738 20 E HN 0.457 nan 8.360 nan 0.000 0.459 21 G N 0.885 109.698 108.800 0.022 0.000 2.402 21 G HA2 -0.185 3.766 3.960 -0.015 0.000 0.216 21 G HA3 -0.185 3.766 3.960 -0.015 0.000 0.216 21 G C 1.761 176.552 174.900 -0.182 0.000 1.162 21 G CA 0.436 45.562 45.100 0.043 0.000 0.777 21 G HN 0.205 nan 8.290 nan 0.000 0.539 22 I N 0.128 120.528 120.570 -0.284 0.000 2.315 22 I HA -0.100 4.061 4.170 -0.015 0.000 0.248 22 I C 2.790 178.753 176.117 -0.256 0.000 1.117 22 I CA 0.927 61.978 61.300 -0.415 0.000 1.404 22 I CB -0.093 37.813 38.000 -0.157 0.000 1.071 22 I HN 0.111 nan 8.210 nan 0.000 0.419 23 K N 0.415 120.741 120.400 -0.124 0.000 2.026 23 K HA -0.119 4.192 4.320 -0.015 0.000 0.208 23 K C 2.348 178.891 176.600 -0.095 0.000 1.048 23 K CA 1.622 57.847 56.287 -0.103 0.000 0.929 23 K CB -0.160 32.314 32.500 -0.043 0.000 0.713 23 K HN 0.146 nan 8.250 nan 0.000 0.439 24 S N 0.540 116.208 115.700 -0.053 0.000 2.359 24 S HA -0.214 4.247 4.470 -0.015 0.000 0.224 24 S C 1.755 176.333 174.600 -0.036 0.000 1.035 24 S CA 1.519 59.710 58.200 -0.016 0.000 1.018 24 S CB -0.457 62.768 63.200 0.042 0.000 0.876 24 S HN 0.345 nan 8.310 nan 0.000 0.448 25 Y N 2.268 122.429 120.300 -0.232 0.000 2.097 25 Y HA -0.134 4.408 4.550 -0.013 0.000 0.282 25 Y C 1.937 177.705 175.900 -0.221 0.000 1.152 25 Y CA 1.399 59.338 58.100 -0.268 0.000 1.136 25 Y CB -0.607 37.454 38.460 -0.665 0.000 0.975 25 Y HN 0.143 nan 8.280 nan 0.000 0.498 26 L N -1.054 119.921 121.223 -0.414 0.000 2.042 26 L HA -0.237 4.094 4.340 -0.015 0.000 0.210 26 L C 2.384 179.178 176.870 -0.127 0.000 1.076 26 L CA 1.257 55.792 54.840 -0.508 0.000 0.749 26 L CB -0.821 40.840 42.059 -0.662 0.000 0.893 26 L HN 0.150 nan 8.230 nan 0.000 0.432 27 V N -0.092 119.776 119.914 -0.075 0.000 2.407 27 V HA -0.268 3.843 4.120 -0.015 0.000 0.248 27 V C 2.676 178.768 176.094 -0.003 0.000 1.055 27 V CA 2.008 64.318 62.300 0.017 0.000 1.049 27 V CB -0.546 31.276 31.823 -0.002 0.000 0.662 27 V HN 0.651 nan 8.190 nan 0.000 0.455 28 S N -0.553 115.104 115.700 -0.073 0.000 2.447 28 S HA -0.170 4.291 4.470 -0.015 0.000 0.233 28 S C 1.628 176.182 174.600 -0.076 0.000 1.006 28 S CA 0.825 58.986 58.200 -0.064 0.000 0.957 28 S CB -0.239 62.925 63.200 -0.061 0.000 0.773 28 S HN 0.591 nan 8.310 nan 0.000 0.507 29 Q N 0.448 120.180 119.800 -0.114 0.000 2.280 29 Q HA 0.337 4.668 4.340 -0.015 0.000 0.201 29 Q C 1.328 177.428 176.000 0.167 0.000 0.890 29 Q CA 0.623 56.419 55.803 -0.011 0.000 0.947 29 Q CB 0.446 29.105 28.738 -0.131 0.000 1.081 29 Q HN 0.783 nan 8.270 nan 0.000 0.502 30 G N -0.664 108.218 108.800 0.138 0.000 2.218 30 G HA2 -0.174 3.777 3.960 -0.015 0.000 0.216 30 G HA3 -0.174 3.777 3.960 -0.015 0.000 0.216 30 G C -0.146 174.812 174.900 0.097 0.000 0.994 30 G CA -0.572 44.577 45.100 0.081 0.000 0.637 30 G HN 0.223 nan 8.290 nan 0.000 0.505 31 W N 1.462 122.738 121.300 -0.040 0.000 2.170 31 W HA 0.575 5.231 4.660 -0.008 0.000 0.336 31 W C 0.817 177.324 176.519 -0.020 0.000 1.283 31 W CA 0.571 57.901 57.345 -0.026 0.000 1.224 31 W CB 1.295 30.655 29.460 -0.166 0.000 1.132 31 W HN 0.204 nan 8.180 nan 0.000 0.571 32 S N 2.831 118.633 115.700 0.171 0.000 2.474 32 S HA 0.107 4.568 4.470 -0.015 0.000 0.276 32 S C 1.281 175.918 174.600 0.062 0.000 1.227 32 S CA -0.420 57.830 58.200 0.082 0.000 1.050 32 S CB 0.682 63.908 63.200 0.045 0.000 0.939 32 S HN 0.524 nan 8.310 nan 0.000 0.490 33 R N 2.899 123.412 120.500 0.022 0.000 2.113 33 R HA -0.179 4.152 4.340 -0.015 0.000 0.244 33 R C 1.057 177.304 176.300 -0.087 0.000 1.142 33 R CA 2.538 58.623 56.100 -0.024 0.000 0.953 33 R CB -0.373 29.912 30.300 -0.025 0.000 0.860 33 R HN 0.875 nan 8.270 nan 0.000 0.438 34 D N -0.601 119.749 120.400 -0.084 0.000 2.352 34 D HA -0.078 4.553 4.640 -0.015 0.000 0.232 34 D C 0.497 176.670 176.300 -0.212 0.000 1.055 34 D CA 0.548 54.456 54.000 -0.153 0.000 0.891 34 D CB 0.229 40.982 40.800 -0.079 0.000 0.897 34 D HN 0.025 nan 8.370 nan 0.000 0.529 35 K N 0.136 120.469 120.400 -0.111 0.000 2.455 35 K HA 0.288 4.599 4.320 -0.015 0.000 0.206 35 K C -0.237 176.380 176.600 0.029 0.000 1.027 35 K CA -0.214 56.088 56.287 0.024 0.000 1.113 35 K CB 1.007 33.583 32.500 0.126 0.000 0.850 35 K HN 0.281 nan 8.250 nan 0.000 0.503 36 L N 1.224 122.324 121.223 -0.205 0.000 2.325 36 L HA 0.438 4.769 4.340 -0.015 0.000 0.281 36 L C -0.976 175.724 176.870 -0.283 0.000 1.004 36 L CA -1.037 53.736 54.840 -0.111 0.000 0.823 36 L CB 0.912 42.915 42.059 -0.093 0.000 1.236 36 L HN -0.050 nan 8.230 nan 0.000 0.415 37 Y N 1.499 121.815 120.300 0.027 0.000 2.485 37 Y HA 0.745 5.285 4.550 -0.016 0.000 0.345 37 Y C 0.099 176.025 175.900 0.044 0.000 0.998 37 Y CA -0.966 57.206 58.100 0.119 0.000 1.059 37 Y CB 2.274 40.874 38.460 0.233 0.000 1.234 37 Y HN 0.539 nan 8.280 nan 0.000 0.461 38 A N 2.099 125.028 122.820 0.181 0.000 2.357 38 A HA 0.623 4.934 4.320 -0.015 0.000 0.295 38 A C -1.135 176.261 177.584 -0.313 0.000 1.121 38 A CA -0.724 51.237 52.037 -0.127 0.000 0.742 38 A CB 0.917 19.895 19.000 -0.036 0.000 1.181 38 A HN 0.638 nan 8.150 nan 0.000 0.454 39 V N 1.853 121.257 119.914 -0.851 0.000 3.133 39 V HA 0.361 4.472 4.120 -0.015 0.000 0.305 39 V C -0.621 175.095 176.094 -0.630 0.000 1.084 39 V CA -0.059 61.496 62.300 -1.242 0.000 1.089 39 V CB 1.380 32.201 31.823 -1.671 0.000 1.073 39 V HN 0.843 nan 8.190 nan 0.000 0.477 40 D N 3.471 123.577 120.400 -0.489 0.000 2.476 40 D HA 0.294 4.925 4.640 -0.015 0.000 0.251 40 D C -1.114 175.140 176.300 -0.077 0.000 1.291 40 D CA -0.059 53.871 54.000 -0.117 0.000 0.939 40 D CB 1.215 42.027 40.800 0.021 0.000 1.221 40 D HN 0.300 nan 8.370 nan 0.000 0.567 41 F N 2.151 122.191 119.950 0.150 0.000 2.412 41 F HA 0.169 4.688 4.527 -0.015 0.000 0.348 41 F C 1.823 177.613 175.800 -0.018 0.000 1.102 41 F CA -0.956 56.979 58.000 -0.108 0.000 1.196 41 F CB 0.562 39.385 39.000 -0.294 0.000 1.144 41 F HN 0.451 nan 8.300 nan 0.000 0.541 42 W N -0.029 121.439 121.300 0.280 0.000 2.476 42 W HA -0.018 4.633 4.660 -0.015 0.000 0.281 42 W C 0.174 176.781 176.519 0.146 0.000 1.230 42 W CA 0.252 57.698 57.345 0.169 0.000 1.287 42 W CB -0.632 28.901 29.460 0.120 0.000 1.108 42 W HN 0.337 nan 8.180 nan 0.000 0.567 43 D N 2.368 122.546 120.400 -0.370 0.000 2.422 43 D HA 0.052 4.683 4.640 -0.015 0.000 0.227 43 D C 1.047 177.282 176.300 -0.109 0.000 1.190 43 D CA 0.124 53.952 54.000 -0.287 0.000 0.905 43 D CB 0.867 41.222 40.800 -0.742 0.000 1.034 43 D HN -0.257 nan 8.370 nan 0.000 0.507 44 K N 1.532 121.953 120.400 0.034 0.000 2.555 44 K HA -0.034 4.277 4.320 -0.015 0.000 0.193 44 K C 1.565 178.181 176.600 0.026 0.000 1.032 44 K CA 0.458 56.788 56.287 0.072 0.000 1.004 44 K CB -0.272 32.270 32.500 0.070 0.000 0.804 44 K HN 0.512 nan 8.250 nan 0.000 0.496 45 T N -3.133 111.402 114.554 -0.031 0.000 3.100 45 T HA 0.117 4.458 4.350 -0.015 0.000 0.253 45 T C 1.323 175.959 174.700 -0.107 0.000 1.118 45 T CA 0.564 62.632 62.100 -0.052 0.000 1.058 45 T CB -0.015 68.822 68.868 -0.051 0.000 0.953 45 T HN 0.262 nan 8.240 nan 0.000 0.515 46 G N 2.427 111.127 108.800 -0.167 0.000 2.225 46 G HA2 -0.277 3.674 3.960 -0.015 0.000 0.267 46 G HA3 -0.277 3.674 3.960 -0.015 0.000 0.267 46 G C 0.223 174.919 174.900 -0.341 0.000 1.024 46 G CA 0.505 45.445 45.100 -0.266 0.000 0.784 46 G HN 1.241 nan 8.290 nan 0.000 0.507 47 T N -1.949 112.397 114.554 -0.347 0.000 2.930 47 T HA 0.311 4.652 4.350 -0.015 0.000 0.306 47 T C 1.588 175.979 174.700 -0.515 0.000 1.045 47 T CA 0.313 62.176 62.100 -0.394 0.000 1.134 47 T CB 0.951 69.633 68.868 -0.310 0.000 0.961 47 T HN 0.113 nan 8.240 nan 0.000 0.545 48 N N 1.911 120.214 118.700 -0.662 0.000 2.149 48 N HA -0.105 4.626 4.740 -0.015 0.000 0.188 48 N C 1.626 176.701 175.510 -0.724 0.000 1.019 48 N CA 1.532 54.084 53.050 -0.829 0.000 0.857 48 N CB -0.574 37.169 38.487 -1.241 0.000 0.997 48 N HN 0.836 nan 8.380 nan 0.000 0.426 49 Y N 1.083 121.088 120.300 -0.493 0.000 2.165 49 Y HA -0.133 4.408 4.550 -0.015 0.000 0.286 49 Y C 2.083 177.915 175.900 -0.112 0.000 1.155 49 Y CA 0.554 58.513 58.100 -0.235 0.000 1.164 49 Y CB -0.053 38.328 38.460 -0.131 0.000 0.978 49 Y HN 0.129 nan 8.280 nan 0.000 0.513 50 N N -0.116 118.554 118.700 -0.050 0.000 2.305 50 N HA -0.085 4.646 4.740 -0.015 0.000 0.179 50 N C 1.140 176.464 175.510 -0.310 0.000 1.019 50 N CA 0.973 53.960 53.050 -0.105 0.000 0.869 50 N CB -0.506 37.763 38.487 -0.363 0.000 1.000 50 N HN 0.507 nan 8.380 nan 0.000 0.431 51 N N 0.360 118.720 118.700 -0.567 0.000 2.300 51 N HA -0.023 4.708 4.740 -0.015 0.000 0.179 51 N C 1.865 177.158 175.510 -0.360 0.000 1.016 51 N CA 0.569 53.108 53.050 -0.852 0.000 0.876 51 N CB 0.017 37.551 38.487 -1.588 0.000 0.979 51 N HN 0.162 nan 8.380 nan 0.000 0.432 52 G N 2.518 111.251 108.800 -0.112 0.000 2.491 52 G HA2 -0.201 3.750 3.960 -0.015 0.000 0.218 52 G HA3 -0.201 3.750 3.960 -0.015 0.000 0.218 52 G C -0.820 174.217 174.900 0.228 0.000 1.180 52 G CA 0.811 46.061 45.100 0.250 0.000 0.774 52 G HN 0.286 nan 8.290 nan 0.000 0.562 53 P HA -0.017 nan 4.420 nan 0.000 0.217 53 P C 2.101 179.513 177.300 0.186 0.000 1.150 53 P CA 0.739 63.967 63.100 0.213 0.000 0.832 53 P CB -0.060 31.775 31.700 0.226 0.000 0.787 54 V N -0.473 119.565 119.914 0.207 0.000 2.427 54 V HA -0.196 3.915 4.120 -0.015 0.000 0.248 54 V C 2.331 178.562 176.094 0.229 0.000 1.051 54 V CA 1.420 63.886 62.300 0.278 0.000 1.048 54 V CB -1.192 30.863 31.823 0.387 0.000 0.666 54 V HN 0.068 nan 8.190 nan 0.000 0.456 55 L N 0.148 121.483 121.223 0.187 0.000 2.093 55 L HA -0.103 4.228 4.340 -0.015 0.000 0.208 55 L C 2.606 179.308 176.870 -0.280 0.000 1.085 55 L CA 2.291 57.128 54.840 -0.006 0.000 0.755 55 L CB -0.863 41.167 42.059 -0.048 0.000 0.904 55 L HN 0.324 nan 8.230 nan 0.000 0.435 56 S N -0.491 115.039 115.700 -0.284 0.000 2.353 56 S HA -0.232 4.229 4.470 -0.015 0.000 0.222 56 S C 2.195 176.781 174.600 -0.023 0.000 1.035 56 S CA 1.562 59.634 58.200 -0.213 0.000 1.025 56 S CB -0.218 63.070 63.200 0.146 0.000 0.902 56 S HN 0.560 nan 8.310 nan 0.000 0.440 57 R N -0.937 119.599 120.500 0.060 0.000 2.092 57 R HA -0.025 4.306 4.340 -0.015 0.000 0.231 57 R C 2.134 178.468 176.300 0.056 0.000 1.119 57 R CA 1.508 57.653 56.100 0.075 0.000 0.970 57 R CB -0.533 29.835 30.300 0.114 0.000 0.864 57 R HN 0.522 nan 8.270 nan 0.000 0.440 58 F N 1.087 120.994 119.950 -0.071 0.000 2.102 58 F HA -0.201 4.318 4.527 -0.015 0.000 0.298 58 F C 2.153 177.859 175.800 -0.157 0.000 1.105 58 F CA 1.270 59.207 58.000 -0.106 0.000 1.239 58 F CB -0.269 38.656 39.000 -0.125 0.000 0.991 58 F HN -0.293 nan 8.300 nan 0.000 0.474 59 V N 0.213 120.124 119.914 -0.004 0.000 2.332 59 V HA -0.342 3.769 4.120 -0.015 0.000 0.248 59 V C 2.350 178.370 176.094 -0.123 0.000 1.055 59 V CA 2.221 64.475 62.300 -0.076 0.000 1.038 59 V CB -0.756 31.057 31.823 -0.017 0.000 0.651 59 V HN 0.372 nan 8.190 nan 0.000 0.450 60 Q N 0.502 120.262 119.800 -0.068 0.000 2.124 60 Q HA -0.219 4.112 4.340 -0.015 0.000 0.202 60 Q C 2.213 178.134 176.000 -0.131 0.000 0.977 60 Q CA 2.051 57.821 55.803 -0.056 0.000 0.850 60 Q CB -0.427 28.309 28.738 -0.003 0.000 0.901 60 Q HN 0.635 nan 8.270 nan 0.000 0.429 61 K N -0.920 119.357 120.400 -0.204 0.000 2.057 61 K HA -0.105 4.206 4.320 -0.015 0.000 0.207 61 K C 1.813 178.202 176.600 -0.350 0.000 1.049 61 K CA 1.446 57.581 56.287 -0.254 0.000 0.931 61 K CB -0.053 32.261 32.500 -0.311 0.000 0.714 61 K HN 0.149 nan 8.250 nan 0.000 0.440 62 V N 1.941 121.532 119.914 -0.538 0.000 2.295 62 V HA -0.260 3.851 4.120 -0.015 0.000 0.246 62 V C 2.365 178.255 176.094 -0.340 0.000 1.049 62 V CA 1.647 63.546 62.300 -0.667 0.000 1.024 62 V CB -0.387 30.910 31.823 -0.877 0.000 0.648 62 V HN 0.325 nan 8.190 nan 0.000 0.447 63 L N -0.289 120.804 121.223 -0.217 0.000 2.083 63 L HA -0.177 4.154 4.340 -0.015 0.000 0.209 63 L C 2.383 179.200 176.870 -0.089 0.000 1.083 63 L CA 1.476 56.249 54.840 -0.111 0.000 0.752 63 L CB -0.741 41.282 42.059 -0.061 0.000 0.899 63 L HN 0.361 nan 8.230 nan 0.000 0.433 64 D N 0.064 120.404 120.400 -0.101 0.000 2.077 64 D HA -0.183 4.448 4.640 -0.015 0.000 0.193 64 D C 2.063 178.325 176.300 -0.064 0.000 0.989 64 D CA 1.142 55.100 54.000 -0.071 0.000 0.831 64 D CB -0.185 40.573 40.800 -0.070 0.000 0.979 64 D HN 0.304 nan 8.370 nan 0.000 0.449 65 E N -0.243 119.904 120.200 -0.088 0.000 2.065 65 E HA -0.196 4.145 4.350 -0.015 0.000 0.201 65 E C 2.091 178.682 176.600 -0.017 0.000 1.016 65 E CA 2.052 58.422 56.400 -0.050 0.000 0.818 65 E CB -0.066 29.600 29.700 -0.057 0.000 0.749 65 E HN 0.398 nan 8.360 nan 0.000 0.453 66 T N -3.610 110.928 114.554 -0.026 0.000 3.043 66 T HA 0.140 4.481 4.350 -0.015 0.000 0.263 66 T C 1.586 176.284 174.700 -0.002 0.000 1.094 66 T CA 0.790 62.896 62.100 0.010 0.000 1.127 66 T CB 0.387 69.272 68.868 0.028 0.000 0.905 66 T HN 0.334 nan 8.240 nan 0.000 0.490 67 G N 1.477 110.265 108.800 -0.019 0.000 2.162 67 G HA2 -0.071 3.880 3.960 -0.015 0.000 0.260 67 G HA3 -0.071 3.880 3.960 -0.015 0.000 0.260 67 G C 0.300 175.194 174.900 -0.011 0.000 0.976 67 G CA 0.115 45.206 45.100 -0.015 0.000 0.655 67 G HN 1.207 nan 8.290 nan 0.000 0.533 68 A N -0.446 122.368 122.820 -0.010 0.000 2.351 68 A HA 0.712 5.023 4.320 -0.015 0.000 0.257 68 A C 1.309 178.889 177.584 -0.006 0.000 1.087 68 A CA 0.788 52.824 52.037 -0.003 0.000 0.798 68 A CB 0.422 19.428 19.000 0.009 0.000 1.033 68 A HN 0.336 nan 8.150 nan 0.000 0.488 69 K N 0.180 120.579 120.400 -0.002 0.000 2.186 69 K HA 0.031 4.342 4.320 -0.015 0.000 0.202 69 K C 0.066 176.667 176.600 0.002 0.000 1.052 69 K CA 1.064 57.350 56.287 -0.002 0.000 0.965 69 K CB 0.020 32.518 32.500 -0.003 0.000 0.746 69 K HN 0.620 nan 8.250 nan 0.000 0.457 70 K N 0.402 120.807 120.400 0.009 0.000 2.509 70 K HA 0.331 4.642 4.320 -0.015 0.000 0.266 70 K C -1.023 175.593 176.600 0.028 0.000 0.987 70 K CA -0.781 55.515 56.287 0.016 0.000 0.868 70 K CB 2.759 35.266 32.500 0.011 0.000 1.421 70 K HN -0.147 nan 8.250 nan 0.000 0.444 71 V N -2.171 117.766 119.914 0.038 0.000 3.019 71 V HA 0.607 4.718 4.120 -0.015 0.000 0.317 71 V C -0.956 175.170 176.094 0.053 0.000 1.094 71 V CA -0.790 61.541 62.300 0.051 0.000 1.000 71 V CB 1.937 33.788 31.823 0.045 0.000 1.060 71 V HN 0.592 nan 8.190 nan 0.000 0.443 72 D N 0.962 121.401 120.400 0.065 0.000 2.228 72 D HA 0.723 5.354 4.640 -0.015 0.000 0.247 72 D C -0.683 175.631 176.300 0.023 0.000 0.995 72 D CA -0.053 53.972 54.000 0.041 0.000 0.903 72 D CB 2.153 42.998 40.800 0.074 0.000 1.205 72 D HN 0.651 nan 8.370 nan 0.000 0.459 73 I N 0.818 121.385 120.570 -0.005 0.000 2.545 73 I HA 0.320 4.481 4.170 -0.015 0.000 0.292 73 I C -0.781 175.315 176.117 -0.035 0.000 1.040 73 I CA -1.006 60.285 61.300 -0.015 0.000 1.068 73 I CB 2.324 40.341 38.000 0.029 0.000 1.251 73 I HN -0.097 nan 8.210 nan 0.000 0.424 74 V N 5.164 125.030 119.914 -0.080 0.000 2.350 74 V HA 0.709 4.820 4.120 -0.015 0.000 0.285 74 V C 0.005 176.093 176.094 -0.009 0.000 1.014 74 V CA -0.400 61.871 62.300 -0.048 0.000 0.831 74 V CB 1.380 33.143 31.823 -0.100 0.000 1.000 74 V HN 0.819 nan 8.190 nan 0.000 0.433 75 A N 3.661 126.549 122.820 0.115 0.000 2.365 75 A HA 0.760 5.071 4.320 -0.015 0.000 0.318 75 A C -0.875 176.892 177.584 0.306 0.000 1.091 75 A CA -0.588 51.571 52.037 0.203 0.000 0.763 75 A CB 1.262 20.350 19.000 0.147 0.000 1.248 75 A HN 0.928 nan 8.150 nan 0.000 0.442 76 H N 1.768 120.988 119.070 0.250 0.000 2.469 76 H HA 0.503 5.050 4.556 -0.015 0.000 0.342 76 H C 0.892 176.300 175.328 0.133 0.000 1.115 76 H CA 0.544 56.674 56.048 0.137 0.000 1.204 76 H CB 1.532 31.315 29.762 0.034 0.000 1.492 76 H HN 1.120 nan 8.280 nan 0.000 0.499 77 S N 2.949 118.468 115.700 -0.303 0.000 4.110 77 S HA -0.399 4.062 4.470 -0.015 0.000 0.573 77 S C 1.639 176.217 174.600 -0.036 0.000 1.936 77 S CA 2.128 60.226 58.200 -0.170 0.000 4.227 77 S CB -0.933 62.116 63.200 -0.251 0.000 0.327 77 S HN 0.808 nan 8.310 nan 0.000 0.532 78 M N 2.396 121.978 119.600 -0.030 0.000 2.358 78 M HA 0.121 4.592 4.480 -0.015 0.000 0.264 78 M C 1.874 178.170 176.300 -0.007 0.000 1.064 78 M CA 2.455 57.736 55.300 -0.032 0.000 1.093 78 M CB -1.199 31.370 32.600 -0.052 0.000 1.401 78 M HN 0.605 nan 8.290 nan 0.000 0.440 79 G N -1.089 107.746 108.800 0.058 0.000 2.450 79 G HA2 -0.153 3.798 3.960 -0.015 0.000 0.220 79 G HA3 -0.153 3.798 3.960 -0.015 0.000 0.220 79 G C 1.490 176.452 174.900 0.103 0.000 1.130 79 G CA 0.741 45.910 45.100 0.115 0.000 0.760 79 G HN 0.614 nan 8.290 nan 0.000 0.557 80 G N 0.968 109.822 108.800 0.090 0.000 2.402 80 G HA2 0.094 4.045 3.960 -0.015 0.000 0.216 80 G HA3 0.094 4.045 3.960 -0.015 0.000 0.216 80 G C 2.026 176.977 174.900 0.085 0.000 1.162 80 G CA 1.402 46.562 45.100 0.100 0.000 0.777 80 G HN 0.591 nan 8.290 nan 0.000 0.539 81 A N 1.623 124.467 122.820 0.039 0.000 1.877 81 A HA -0.115 4.196 4.320 -0.015 0.000 0.216 81 A C 2.291 179.911 177.584 0.060 0.000 1.186 81 A CA 1.919 53.971 52.037 0.024 0.000 0.620 81 A CB -0.515 18.459 19.000 -0.043 0.000 0.822 81 A HN 0.345 nan 8.150 nan 0.000 0.443 82 N N -0.076 118.630 118.700 0.010 0.000 2.104 82 N HA -0.119 4.612 4.740 -0.015 0.000 0.190 82 N C 1.730 177.357 175.510 0.196 0.000 1.024 82 N CA 1.948 55.013 53.050 0.024 0.000 0.853 82 N CB -1.007 37.402 38.487 -0.129 0.000 1.008 82 N HN 0.509 nan 8.380 nan 0.000 0.424 83 T N 2.166 116.832 114.554 0.187 0.000 2.708 83 T HA -0.008 4.333 4.350 -0.015 0.000 0.266 83 T C 2.158 177.020 174.700 0.269 0.000 1.037 83 T CA 0.720 62.970 62.100 0.251 0.000 1.146 83 T CB -0.300 68.686 68.868 0.196 0.000 0.865 83 T HN 0.144 nan 8.240 nan 0.000 0.435 84 L N -0.404 120.946 121.223 0.212 0.000 2.131 84 L HA -0.094 4.237 4.340 -0.015 0.000 0.210 84 L C 2.379 179.338 176.870 0.147 0.000 1.092 84 L CA 1.392 56.328 54.840 0.160 0.000 0.759 84 L CB -0.573 41.549 42.059 0.105 0.000 0.903 84 L HN 0.279 nan 8.230 nan 0.000 0.435 85 Y N -0.267 120.105 120.300 0.120 0.000 2.200 85 Y HA -0.346 4.195 4.550 -0.015 0.000 0.290 85 Y C 2.685 178.714 175.900 0.215 0.000 1.137 85 Y CA 1.612 59.837 58.100 0.208 0.000 1.163 85 Y CB -0.442 38.130 38.460 0.187 0.000 0.988 85 Y HN 0.174 nan 8.280 nan 0.000 0.518 86 Y N 0.390 120.783 120.300 0.154 0.000 2.165 86 Y HA -0.256 4.285 4.550 -0.016 0.000 0.286 86 Y C 2.029 177.919 175.900 -0.017 0.000 1.155 86 Y CA 1.882 60.023 58.100 0.068 0.000 1.164 86 Y CB -0.800 37.734 38.460 0.124 0.000 0.978 86 Y HN 0.197 nan 8.280 nan 0.000 0.513 87 I N 0.106 120.516 120.570 -0.267 0.000 2.233 87 I HA -0.245 3.916 4.170 -0.015 0.000 0.243 87 I C 2.571 178.505 176.117 -0.305 0.000 1.093 87 I CA 1.763 62.845 61.300 -0.363 0.000 1.380 87 I CB -0.390 37.534 38.000 -0.126 0.000 1.067 87 I HN 0.106 nan 8.210 nan 0.000 0.413 88 K N 0.194 120.394 120.400 -0.334 0.000 2.116 88 K HA -0.114 4.197 4.320 -0.015 0.000 0.203 88 K C 1.777 177.978 176.600 -0.665 0.000 1.052 88 K CA 1.460 57.422 56.287 -0.542 0.000 0.952 88 K CB 0.073 32.116 32.500 -0.762 0.000 0.729 88 K HN 0.285 nan 8.250 nan 0.000 0.446 89 Y N -0.405 119.732 120.300 -0.270 0.000 2.498 89 Y HA 0.198 4.739 4.550 -0.015 0.000 0.259 89 Y C 1.117 176.860 175.900 -0.262 0.000 1.086 89 Y CA -0.671 57.244 58.100 -0.309 0.000 1.287 89 Y CB 0.563 38.710 38.460 -0.522 0.000 1.146 89 Y HN -0.107 nan 8.280 nan 0.000 0.523 90 L N -0.119 121.022 121.223 -0.138 0.000 2.719 90 L HA 0.176 4.507 4.340 -0.015 0.000 0.182 90 L C 0.693 177.520 176.870 -0.072 0.000 1.940 90 L CA -0.347 54.473 54.840 -0.034 0.000 2.839 90 L CB 0.025 42.160 42.059 0.127 0.000 2.949 90 L HN 0.053 nan 8.230 nan 0.000 0.669 91 D N -0.544 119.843 120.400 -0.023 0.000 2.615 91 D HA 0.065 4.696 4.640 -0.015 0.000 0.236 91 D C 0.947 177.108 176.300 -0.232 0.000 1.233 91 D CA 0.081 54.046 54.000 -0.059 0.000 0.829 91 D CB 0.359 41.197 40.800 0.063 0.000 1.024 91 D HN 0.536 nan 8.370 nan 0.000 0.490 92 G N 0.154 108.539 108.800 -0.692 0.000 2.838 92 G HA2 0.072 4.023 3.960 -0.015 0.000 0.210 92 G HA3 0.072 4.023 3.960 -0.015 0.000 0.210 92 G C 1.491 176.130 174.900 -0.435 0.000 1.153 92 G CA 0.208 44.705 45.100 -1.006 0.000 0.778 92 G HN 0.369 nan 8.290 nan 0.000 0.539 93 G N 1.792 110.411 108.800 -0.301 0.000 2.507 93 G HA2 -0.285 3.666 3.960 -0.015 0.000 0.221 93 G HA3 -0.285 3.666 3.960 -0.015 0.000 0.221 93 G C 1.315 176.149 174.900 -0.111 0.000 1.119 93 G CA 1.452 46.449 45.100 -0.172 0.000 0.751 93 G HN 0.646 nan 8.290 nan 0.000 0.574 94 N N -1.441 117.201 118.700 -0.097 0.000 2.241 94 N HA 0.152 4.883 4.740 -0.015 0.000 0.238 94 N C 0.821 176.308 175.510 -0.038 0.000 1.244 94 N CA -0.226 52.791 53.050 -0.055 0.000 0.880 94 N CB 0.335 38.799 38.487 -0.039 0.000 1.179 94 N HN 0.240 nan 8.380 nan 0.000 0.513 95 K N -0.129 120.245 120.400 -0.044 0.000 2.402 95 K HA 0.291 4.602 4.320 -0.015 0.000 0.204 95 K C -0.612 176.002 176.600 0.023 0.000 1.056 95 K CA -0.020 56.271 56.287 0.008 0.000 1.069 95 K CB 1.681 34.220 32.500 0.064 0.000 0.888 95 K HN -0.039 nan 8.250 nan 0.000 0.546 96 V N 0.506 120.410 119.914 -0.016 0.000 2.656 96 V HA 0.406 4.517 4.120 -0.015 0.000 0.307 96 V C 0.203 176.267 176.094 -0.049 0.000 1.051 96 V CA -0.535 61.757 62.300 -0.014 0.000 0.893 96 V CB 1.616 33.423 31.823 -0.026 0.000 0.999 96 V HN 0.153 nan 8.190 nan 0.000 0.426 97 A N 3.644 126.439 122.820 -0.042 0.000 1.983 97 A HA 0.402 4.713 4.320 -0.015 0.000 0.207 97 A C 0.670 178.197 177.584 -0.095 0.000 1.412 97 A CA 0.245 52.252 52.037 -0.049 0.000 0.750 97 A CB 0.184 19.179 19.000 -0.008 0.000 1.047 97 A HN 0.681 nan 8.150 nan 0.000 0.504 98 N N -0.011 118.643 118.700 -0.076 0.000 2.342 98 N HA 0.531 5.262 4.740 -0.015 0.000 0.293 98 N C -1.569 173.855 175.510 -0.142 0.000 1.026 98 N CA -0.069 52.919 53.050 -0.103 0.000 0.857 98 N CB 2.338 40.818 38.487 -0.011 0.000 1.256 98 N HN 0.037 nan 8.380 nan 0.000 0.484 99 V N 1.745 121.513 119.914 -0.245 0.000 2.540 99 V HA 0.503 4.614 4.120 -0.015 0.000 0.302 99 V C -0.266 175.796 176.094 -0.055 0.000 1.035 99 V CA -0.752 61.434 62.300 -0.190 0.000 0.873 99 V CB 2.162 33.758 31.823 -0.379 0.000 0.992 99 V HN 0.322 nan 8.190 nan 0.000 0.428 100 V N 3.528 123.448 119.914 0.010 0.000 2.525 100 V HA 0.622 4.733 4.120 -0.015 0.000 0.299 100 V C 0.057 176.205 176.094 0.091 0.000 1.034 100 V CA -0.459 61.872 62.300 0.052 0.000 0.863 100 V CB 2.227 34.064 31.823 0.024 0.000 0.999 100 V HN 1.020 nan 8.190 nan 0.000 0.423 101 T N 3.186 117.816 114.554 0.126 0.000 2.855 101 T HA 0.825 5.166 4.350 -0.015 0.000 0.281 101 T C -0.772 174.017 174.700 0.148 0.000 1.007 101 T CA -0.701 61.486 62.100 0.145 0.000 1.009 101 T CB 1.483 70.442 68.868 0.151 0.000 0.983 101 T HN 0.379 nan 8.240 nan 0.000 0.455 102 L N 2.587 123.913 121.223 0.172 0.000 2.316 102 L HA 0.633 4.964 4.340 -0.015 0.000 0.280 102 L C 1.231 178.218 176.870 0.197 0.000 1.006 102 L CA -0.943 54.002 54.840 0.175 0.000 0.836 102 L CB 1.086 43.250 42.059 0.175 0.000 1.221 102 L HN 1.148 nan 8.230 nan 0.000 0.418 103 G N 2.194 111.110 108.800 0.192 0.000 2.341 103 G HA2 -0.230 3.721 3.960 -0.015 0.000 0.292 103 G HA3 -0.230 3.721 3.960 -0.015 0.000 0.292 103 G C 0.581 175.566 174.900 0.141 0.000 1.021 103 G CA 0.176 45.399 45.100 0.205 0.000 0.905 103 G HN 0.960 nan 8.290 nan 0.000 0.508 104 G N -0.700 108.168 108.800 0.114 0.000 2.380 104 G HA2 0.588 4.539 3.960 -0.015 0.000 0.242 104 G HA3 0.588 4.539 3.960 -0.015 0.000 0.242 104 G C 0.798 175.709 174.900 0.018 0.000 1.298 104 G CA 0.427 45.566 45.100 0.065 0.000 0.878 104 G HN 1.597 nan 8.290 nan 0.000 0.542 105 A N 2.955 125.774 122.820 -0.002 0.000 3.019 105 A HA 0.179 4.490 4.320 -0.015 0.000 0.262 105 A C 1.729 179.291 177.584 -0.037 0.000 1.509 105 A CA -0.446 51.572 52.037 -0.031 0.000 1.159 105 A CB -0.459 18.516 19.000 -0.041 0.000 1.042 105 A HN 0.638 nan 8.150 nan 0.000 0.641 106 N N 1.291 119.967 118.700 -0.039 0.000 2.060 106 N HA -0.202 4.529 4.740 -0.015 0.000 0.195 106 N C 1.411 176.881 175.510 -0.065 0.000 1.028 106 N CA 1.420 54.446 53.050 -0.040 0.000 0.861 106 N CB -0.242 38.214 38.487 -0.051 0.000 1.029 106 N HN 0.630 nan 8.380 nan 0.000 0.428 107 R N 0.634 121.064 120.500 -0.118 0.000 2.357 107 R HA 0.102 4.433 4.340 -0.015 0.000 0.202 107 R C 1.441 177.712 176.300 -0.048 0.000 1.047 107 R CA 0.150 56.178 56.100 -0.120 0.000 1.034 107 R CB -0.163 29.988 30.300 -0.248 0.000 0.875 107 R HN 0.275 nan 8.270 nan 0.000 0.473 108 L N -0.307 120.893 121.223 -0.038 0.000 2.610 108 L HA -0.022 4.309 4.340 -0.015 0.000 0.232 108 L C 1.065 177.926 176.870 -0.014 0.000 1.149 108 L CA 0.790 55.610 54.840 -0.033 0.000 0.872 108 L CB 0.039 42.062 42.059 -0.059 0.000 0.992 108 L HN 0.167 nan 8.230 nan 0.000 0.447 109 T N -2.974 111.597 114.554 0.027 0.000 3.280 109 T HA 0.083 4.424 4.350 -0.015 0.000 0.256 109 T C 0.546 175.327 174.700 0.135 0.000 0.995 109 T CA 0.307 62.482 62.100 0.125 0.000 1.144 109 T CB 1.043 70.011 68.868 0.167 0.000 1.140 109 T HN 0.165 nan 8.240 nan 0.000 0.423 110 T N 0.255 114.836 114.554 0.044 0.000 2.802 110 T HA 0.349 4.690 4.350 -0.015 0.000 0.311 110 T C -1.105 173.557 174.700 -0.064 0.000 1.405 110 T CA -0.543 61.560 62.100 0.005 0.000 1.016 110 T CB 1.728 70.580 68.868 -0.027 0.000 1.352 110 T HN -0.131 nan 8.240 nan 0.000 0.498 111 D N 1.178 121.535 120.400 -0.072 0.000 2.346 111 D HA 0.216 4.847 4.640 -0.015 0.000 0.206 111 D C 0.103 176.326 176.300 -0.128 0.000 1.001 111 D CA 0.656 54.588 54.000 -0.113 0.000 0.871 111 D CB 0.516 41.265 40.800 -0.086 0.000 0.943 111 D HN 0.401 nan 8.370 nan 0.000 0.518 112 K N 0.494 120.817 120.400 -0.128 0.000 2.316 112 K HA 0.637 4.948 4.320 -0.015 0.000 0.251 112 K C -0.664 175.787 176.600 -0.247 0.000 0.934 112 K CA -0.818 55.374 56.287 -0.158 0.000 0.802 112 K CB 2.746 35.177 32.500 -0.114 0.000 1.171 112 K HN -0.195 nan 8.250 nan 0.000 0.426 113 A N 4.088 126.701 122.820 -0.345 0.000 2.505 113 A HA 0.183 4.494 4.320 -0.015 0.000 0.271 113 A C -2.251 175.056 177.584 -0.462 0.000 1.112 113 A CA -0.881 50.744 52.037 -0.686 0.000 0.781 113 A CB -0.714 17.810 19.000 -0.793 0.000 1.059 113 A HN 0.331 nan 8.150 nan 0.000 0.508 114 P HA 0.109 nan 4.420 nan 0.000 0.263 114 P C -1.976 175.346 177.300 0.037 0.000 1.195 114 P CA -0.902 62.122 63.100 -0.125 0.000 0.762 114 P CB 0.489 32.134 31.700 -0.091 0.000 0.799 115 P HA -0.010 nan 4.420 nan 0.000 0.219 115 P C 0.553 177.878 177.300 0.041 0.000 1.150 115 P CA 1.220 64.348 63.100 0.046 0.000 0.814 115 P CB -0.108 31.594 31.700 0.002 0.000 0.787 116 G N -1.351 107.448 108.800 -0.001 0.000 2.631 116 G HA2 -0.098 3.853 3.960 -0.015 0.000 0.504 116 G HA3 -0.098 3.853 3.960 -0.015 0.000 0.504 116 G C 0.335 175.210 174.900 -0.041 0.000 1.306 116 G CA 0.006 45.088 45.100 -0.031 0.000 0.897 116 G HN 0.199 nan 8.290 nan 0.000 0.520 117 T N -2.728 111.797 114.554 -0.049 0.000 3.129 117 T HA 0.375 4.716 4.350 -0.015 0.000 0.267 117 T C 0.172 174.855 174.700 -0.029 0.000 1.018 117 T CA 0.873 62.949 62.100 -0.040 0.000 0.903 117 T CB 0.530 69.369 68.868 -0.048 0.000 1.067 117 T HN 0.649 nan 8.240 nan 0.000 0.549 118 D N 2.562 122.948 120.400 -0.024 0.000 2.380 118 D HA 0.264 4.895 4.640 -0.015 0.000 0.230 118 D C -1.722 174.572 176.300 -0.011 0.000 1.154 118 D CA -2.172 51.818 54.000 -0.017 0.000 0.859 118 D CB 1.988 42.778 40.800 -0.017 0.000 1.045 118 D HN 0.008 nan 8.370 nan 0.000 0.495 119 P HA -0.076 nan 4.420 nan 0.000 0.221 119 P C 0.783 178.080 177.300 -0.004 0.000 1.145 119 P CA 0.710 63.806 63.100 -0.007 0.000 0.795 119 P CB 0.399 32.095 31.700 -0.007 0.000 0.775 120 N N -1.224 117.473 118.700 -0.005 0.000 2.376 120 N HA -0.032 4.699 4.740 -0.015 0.000 0.177 120 N C 0.759 176.269 175.510 -0.000 0.000 1.024 120 N CA 0.688 53.736 53.050 -0.003 0.000 0.893 120 N CB 0.200 38.685 38.487 -0.004 0.000 0.980 120 N HN 0.295 nan 8.380 nan 0.000 0.439 121 Q N 0.532 120.332 119.800 -0.001 0.000 2.281 121 Q HA 0.221 4.552 4.340 -0.015 0.000 0.263 121 Q C -1.506 174.498 176.000 0.006 0.000 0.989 121 Q CA -0.519 55.286 55.803 0.003 0.000 0.852 121 Q CB 1.775 30.513 28.738 0.001 0.000 1.337 121 Q HN -0.079 nan 8.270 nan 0.000 0.418 122 K N 2.896 123.306 120.400 0.017 0.000 2.202 122 K HA 0.364 4.675 4.320 -0.015 0.000 0.264 122 K C 0.066 176.688 176.600 0.036 0.000 1.010 122 K CA -0.316 55.990 56.287 0.033 0.000 0.940 122 K CB 0.831 33.361 32.500 0.049 0.000 0.983 122 K HN 0.508 nan 8.250 nan 0.000 0.475 123 I N 3.105 123.707 120.570 0.053 0.000 2.648 123 I HA -0.030 4.131 4.170 -0.015 0.000 0.284 123 I C 0.064 176.184 176.117 0.005 0.000 1.153 123 I CA 0.044 61.328 61.300 -0.025 0.000 1.426 123 I CB 0.178 38.143 38.000 -0.057 0.000 1.381 123 I HN 0.256 nan 8.210 nan 0.000 0.571 124 L N 6.933 128.078 121.223 -0.129 0.000 2.309 124 L HA 0.442 4.773 4.340 -0.015 0.000 0.282 124 L C -1.072 175.689 176.870 -0.182 0.000 1.036 124 L CA -0.649 54.179 54.840 -0.020 0.000 0.806 124 L CB 0.962 43.023 42.059 0.004 0.000 1.220 124 L HN 0.394 nan 8.230 nan 0.000 0.429 125 Y N 0.239 120.553 120.300 0.024 0.000 2.462 125 Y HA 0.529 5.071 4.550 -0.014 0.000 0.346 125 Y C -0.011 175.911 175.900 0.036 0.000 0.976 125 Y CA -0.928 57.190 58.100 0.030 0.000 1.044 125 Y CB 2.447 40.920 38.460 0.023 0.000 1.230 125 Y HN 0.348 nan 8.280 nan 0.000 0.455 126 T N 1.488 116.155 114.554 0.187 0.000 2.890 126 T HA 0.299 4.640 4.350 -0.015 0.000 0.295 126 T C -0.815 173.971 174.700 0.142 0.000 0.993 126 T CA -0.835 61.343 62.100 0.130 0.000 0.979 126 T CB 1.087 70.001 68.868 0.077 0.000 0.967 126 T HN 0.508 nan 8.240 nan 0.000 0.441 127 S N 4.181 119.976 115.700 0.158 0.000 2.448 127 S HA 0.620 5.081 4.470 -0.015 0.000 0.320 127 S C -0.205 174.511 174.600 0.193 0.000 1.071 127 S CA -0.721 57.601 58.200 0.203 0.000 1.113 127 S CB -0.244 63.097 63.200 0.234 0.000 0.972 127 S HN 0.570 nan 8.310 nan 0.000 0.465 128 I N 6.434 127.080 120.570 0.126 0.000 2.359 128 I HA 0.518 4.679 4.170 -0.015 0.000 0.294 128 I C -0.814 175.348 176.117 0.075 0.000 0.987 128 I CA -0.937 60.341 61.300 -0.036 0.000 1.225 128 I CB 1.126 39.105 38.000 -0.036 0.000 1.366 128 I HN 0.727 nan 8.210 nan 0.000 0.466 129 Y N 2.641 122.937 120.300 -0.006 0.000 2.581 129 Y HA 0.670 5.211 4.550 -0.015 0.000 0.337 129 Y C -0.682 175.198 175.900 -0.033 0.000 1.108 129 Y CA -1.208 56.894 58.100 0.004 0.000 1.033 129 Y CB 1.261 39.730 38.460 0.016 0.000 1.318 129 Y HN 0.409 nan 8.280 nan 0.000 0.459 130 S N 0.314 116.089 115.700 0.124 0.000 2.537 130 S HA 0.397 4.858 4.470 -0.015 0.000 0.301 130 S C 0.711 175.380 174.600 0.116 0.000 1.092 130 S CA -0.078 58.139 58.200 0.029 0.000 1.048 130 S CB 1.155 64.372 63.200 0.030 0.000 1.053 130 S HN 1.076 nan 8.310 nan 0.000 0.501 131 S N 2.118 117.871 115.700 0.088 0.000 2.515 131 S HA 0.038 4.499 4.470 -0.015 0.000 0.231 131 S C 0.447 175.134 174.600 0.144 0.000 0.987 131 S CA 0.523 58.827 58.200 0.173 0.000 0.936 131 S CB -0.179 63.207 63.200 0.309 0.000 0.766 131 S HN 0.763 nan 8.310 nan 0.000 0.528 132 D N 1.422 121.895 120.400 0.122 0.000 2.368 132 D HA 0.125 4.756 4.640 -0.015 0.000 0.218 132 D C -0.389 175.966 176.300 0.090 0.000 1.112 132 D CA 0.027 54.085 54.000 0.096 0.000 0.834 132 D CB 0.020 40.871 40.800 0.085 0.000 0.953 132 D HN 0.388 nan 8.370 nan 0.000 0.505 133 D N 1.244 121.709 120.400 0.109 0.000 2.371 133 D HA -0.000 4.631 4.640 -0.015 0.000 0.256 133 D C 1.121 177.466 176.300 0.074 0.000 1.193 133 D CA -0.097 53.979 54.000 0.127 0.000 0.881 133 D CB 0.986 41.891 40.800 0.174 0.000 1.143 133 D HN -0.153 nan 8.370 nan 0.000 0.473 134 M N 4.091 123.723 119.600 0.052 0.000 2.502 134 M HA 0.012 4.483 4.480 -0.015 0.000 0.243 134 M C 1.105 177.376 176.300 -0.048 0.000 1.130 134 M CA 0.063 55.368 55.300 0.009 0.000 1.055 134 M CB 0.118 32.727 32.600 0.015 0.000 1.457 134 M HN 0.472 nan 8.290 nan 0.000 0.488 135 I N -0.896 119.599 120.570 -0.125 0.000 2.947 135 I HA 0.122 4.283 4.170 -0.015 0.000 0.263 135 I C 0.820 176.788 176.117 -0.247 0.000 1.130 135 I CA 0.677 61.812 61.300 -0.273 0.000 1.448 135 I CB -0.444 37.176 38.000 -0.633 0.000 1.222 135 I HN -0.168 nan 8.210 nan 0.000 0.453 136 V N 3.464 123.250 119.914 -0.213 0.000 2.357 136 V HA 0.326 4.437 4.120 -0.015 0.000 0.284 136 V C 0.289 176.377 176.094 -0.010 0.000 1.018 136 V CA -0.483 61.761 62.300 -0.093 0.000 0.841 136 V CB 1.402 33.200 31.823 -0.041 0.000 0.991 136 V HN 0.160 nan 8.190 nan 0.000 0.437 137 M N 3.389 122.989 119.600 0.001 0.000 2.250 137 M HA 0.120 4.591 4.480 -0.015 0.000 0.337 137 M C 1.408 177.712 176.300 0.007 0.000 1.161 137 M CA 0.548 55.867 55.300 0.031 0.000 1.088 137 M CB -0.042 32.600 32.600 0.069 0.000 1.639 137 M HN 0.604 nan 8.290 nan 0.000 0.447 138 N N 0.807 119.503 118.700 -0.007 0.000 2.348 138 N HA -0.215 4.516 4.740 -0.015 0.000 0.185 138 N C 1.457 176.817 175.510 -0.251 0.000 1.019 138 N CA 0.794 53.737 53.050 -0.177 0.000 0.880 138 N CB -0.111 38.337 38.487 -0.066 0.000 0.965 138 N HN 0.621 nan 8.380 nan 0.000 0.437 139 Y N 1.756 121.953 120.300 -0.173 0.000 2.165 139 Y HA -0.134 4.407 4.550 -0.015 0.000 0.286 139 Y C 1.807 177.616 175.900 -0.152 0.000 1.155 139 Y CA 1.305 59.318 58.100 -0.145 0.000 1.164 139 Y CB -0.243 38.166 38.460 -0.085 0.000 0.978 139 Y HN 0.001 nan 8.280 nan 0.000 0.513 140 L N -0.924 120.180 121.223 -0.199 0.000 2.217 140 L HA -0.137 4.194 4.340 -0.015 0.000 0.211 140 L C 2.415 179.128 176.870 -0.262 0.000 1.107 140 L CA 1.114 55.799 54.840 -0.258 0.000 0.783 140 L CB -0.509 41.514 42.059 -0.060 0.000 0.919 140 L HN 0.139 nan 8.230 nan 0.000 0.442 141 S N -0.753 114.778 115.700 -0.281 0.000 2.377 141 S HA 0.009 4.470 4.470 -0.015 0.000 0.223 141 S C 0.838 175.243 174.600 -0.325 0.000 1.030 141 S CA 0.328 58.370 58.200 -0.264 0.000 0.970 141 S CB -0.106 62.919 63.200 -0.291 0.000 0.830 141 S HN 0.316 nan 8.310 nan 0.000 0.473 142 R N 1.462 121.653 120.500 -0.515 0.000 2.488 142 R HA 0.103 4.434 4.340 -0.015 0.000 0.317 142 R C -0.686 175.484 176.300 -0.216 0.000 0.941 142 R CA 0.315 56.215 56.100 -0.333 0.000 1.076 142 R CB -0.095 30.019 30.300 -0.309 0.000 0.917 142 R HN 0.302 nan 8.270 nan 0.000 0.407 143 L N 3.917 125.070 121.223 -0.116 0.000 2.305 143 L HA 0.207 4.538 4.340 -0.015 0.000 0.284 143 L C -0.498 176.307 176.870 -0.108 0.000 1.013 143 L CA -0.932 53.830 54.840 -0.131 0.000 0.819 143 L CB 1.650 43.633 42.059 -0.127 0.000 1.227 143 L HN 0.515 nan 8.230 nan 0.000 0.417 144 D N 3.490 123.818 120.400 -0.120 0.000 2.434 144 D HA 0.245 4.876 4.640 -0.015 0.000 0.252 144 D C 1.061 177.307 176.300 -0.089 0.000 1.185 144 D CA 1.342 55.290 54.000 -0.087 0.000 0.886 144 D CB 1.228 41.980 40.800 -0.081 0.000 1.148 144 D HN 0.862 nan 8.370 nan 0.000 0.483 145 G N 1.131 109.901 108.800 -0.049 0.000 2.175 145 G HA2 -0.132 3.819 3.960 -0.015 0.000 0.244 145 G HA3 -0.132 3.819 3.960 -0.015 0.000 0.244 145 G C 0.452 175.344 174.900 -0.012 0.000 0.982 145 G CA 0.250 45.329 45.100 -0.035 0.000 0.641 145 G HN 0.844 nan 8.290 nan 0.000 0.527 146 A N -0.372 122.441 122.820 -0.012 0.000 2.261 146 A HA 0.847 5.158 4.320 -0.015 0.000 0.323 146 A C 0.588 178.217 177.584 0.074 0.000 1.107 146 A CA 0.088 52.157 52.037 0.052 0.000 0.883 146 A CB 0.645 19.673 19.000 0.048 0.000 1.251 146 A HN 0.703 nan 8.150 nan 0.000 0.502 147 R N 1.717 122.277 120.500 0.101 0.000 2.308 147 R HA 0.107 4.438 4.340 -0.015 0.000 0.325 147 R C -1.087 175.270 176.300 0.096 0.000 1.161 147 R CA -0.219 55.931 56.100 0.082 0.000 1.022 147 R CB -0.297 30.047 30.300 0.073 0.000 1.091 147 R HN 0.696 nan 8.270 nan 0.000 0.497 148 N N 3.752 122.518 118.700 0.110 0.000 2.419 148 N HA 0.166 4.897 4.740 -0.015 0.000 0.264 148 N C -1.119 174.425 175.510 0.056 0.000 1.031 148 N CA -0.215 52.952 53.050 0.194 0.000 0.951 148 N CB 2.151 40.808 38.487 0.284 0.000 1.101 148 N HN 0.216 nan 8.380 nan 0.000 0.488 149 V N 2.407 122.232 119.914 -0.148 0.000 2.443 149 V HA 0.242 4.353 4.120 -0.015 0.000 0.293 149 V C 0.124 175.773 176.094 -0.743 0.000 1.021 149 V CA -0.817 61.300 62.300 -0.304 0.000 0.848 149 V CB 1.778 33.493 31.823 -0.180 0.000 0.998 149 V HN 0.571 nan 8.190 nan 0.000 0.424 150 Q N 4.996 124.401 119.800 -0.658 0.000 2.243 150 Q HA 0.736 5.067 4.340 -0.015 0.000 0.252 150 Q C -0.681 174.992 176.000 -0.545 0.000 0.909 150 Q CA -0.464 54.892 55.803 -0.746 0.000 0.922 150 Q CB 1.666 30.211 28.738 -0.322 0.000 1.215 150 Q HN 0.874 nan 8.270 nan 0.000 0.427 151 I N -0.795 119.440 120.570 -0.559 0.000 3.264 151 I HA 0.624 4.785 4.170 -0.015 0.000 0.309 151 I C -0.802 174.896 176.117 -0.699 0.000 1.099 151 I CA -1.119 59.869 61.300 -0.520 0.000 0.989 151 I CB 2.224 40.065 38.000 -0.265 0.000 1.250 151 I HN 0.580 nan 8.210 nan 0.000 0.478 152 H N -0.048 119.002 119.070 -0.033 0.000 2.946 152 H HA 0.441 4.988 4.556 -0.015 0.000 0.365 152 H C 0.363 175.682 175.328 -0.015 0.000 1.197 152 H CA -0.183 55.858 56.048 -0.011 0.000 1.131 152 H CB 1.962 31.720 29.762 -0.006 0.000 1.849 152 H HN 1.087 nan 8.280 nan 0.000 0.555 153 G N 0.429 109.305 108.800 0.127 0.000 2.162 153 G HA2 -0.253 3.698 3.960 -0.015 0.000 0.260 153 G HA3 -0.253 3.698 3.960 -0.015 0.000 0.260 153 G C -0.298 174.618 174.900 0.026 0.000 0.976 153 G CA 0.445 45.581 45.100 0.060 0.000 0.655 153 G HN 0.440 nan 8.290 nan 0.000 0.533 154 V N 0.270 120.198 119.914 0.024 0.000 2.540 154 V HA 0.806 4.917 4.120 -0.015 0.000 0.302 154 V C 1.024 177.141 176.094 0.039 0.000 1.035 154 V CA -0.288 62.017 62.300 0.008 0.000 0.873 154 V CB 1.588 33.396 31.823 -0.026 0.000 0.992 154 V HN 0.696 nan 8.190 nan 0.000 0.428 155 G N 0.549 109.375 108.800 0.043 0.000 2.616 155 G HA2 0.260 4.211 3.960 -0.015 0.000 0.268 155 G HA3 0.260 4.211 3.960 -0.015 0.000 0.268 155 G C 0.625 175.596 174.900 0.119 0.000 1.213 155 G CA 0.075 45.224 45.100 0.082 0.000 0.926 155 G HN 0.899 nan 8.290 nan 0.000 0.523 156 H N 0.037 119.150 119.070 0.071 0.000 2.290 156 H HA -0.098 4.449 4.556 -0.015 0.000 0.298 156 H C 2.498 177.936 175.328 0.184 0.000 1.087 156 H CA 2.294 58.414 56.048 0.121 0.000 1.291 156 H CB 0.116 29.935 29.762 0.094 0.000 1.369 156 H HN 0.241 nan 8.280 nan 0.000 0.492 157 M N -0.495 119.156 119.600 0.084 0.000 2.319 157 M HA 0.048 4.519 4.480 -0.015 0.000 0.265 157 M C 2.578 178.861 176.300 -0.028 0.000 1.068 157 M CA 1.126 56.420 55.300 -0.010 0.000 1.118 157 M CB -1.257 31.380 32.600 0.063 0.000 1.395 157 M HN 0.492 nan 8.290 nan 0.000 0.435 158 G N 0.364 109.173 108.800 0.016 0.000 2.479 158 G HA2 -0.160 3.791 3.960 -0.015 0.000 0.220 158 G HA3 -0.160 3.791 3.960 -0.015 0.000 0.220 158 G C 1.682 176.556 174.900 -0.043 0.000 1.115 158 G CA 0.403 45.515 45.100 0.021 0.000 0.757 158 G HN 0.406 nan 8.290 nan 0.000 0.560 159 L N -0.177 120.989 121.223 -0.095 0.000 2.081 159 L HA -0.096 4.235 4.340 -0.015 0.000 0.212 159 L C 2.661 179.394 176.870 -0.227 0.000 1.080 159 L CA 0.718 55.476 54.840 -0.137 0.000 0.754 159 L CB -0.351 41.651 42.059 -0.095 0.000 0.893 159 L HN 0.210 nan 8.230 nan 0.000 0.433 160 L N -1.777 119.226 121.223 -0.367 0.000 2.549 160 L HA -0.175 4.156 4.340 -0.015 0.000 0.229 160 L C 0.937 177.362 176.870 -0.742 0.000 1.158 160 L CA 0.912 55.391 54.840 -0.602 0.000 0.842 160 L CB -0.205 41.336 42.059 -0.863 0.000 0.952 160 L HN 0.283 nan 8.230 nan 0.000 0.452 161 Y N -2.465 117.732 120.300 -0.172 0.000 2.717 161 Y HA 0.208 4.749 4.550 -0.015 0.000 0.250 161 Y C 1.021 176.576 175.900 -0.575 0.000 1.149 161 Y CA -0.524 57.426 58.100 -0.250 0.000 1.211 161 Y CB 0.530 38.904 38.460 -0.143 0.000 1.289 161 Y HN -0.113 nan 8.280 nan 0.000 0.552 162 S N 0.623 116.029 115.700 -0.491 0.000 2.528 162 S HA 0.119 4.580 4.470 -0.015 0.000 0.277 162 S C 1.478 175.601 174.600 -0.794 0.000 1.297 162 S CA 0.310 58.227 58.200 -0.472 0.000 1.052 162 S CB 0.812 63.848 63.200 -0.272 0.000 0.917 162 S HN 0.468 nan 8.310 nan 0.000 0.492 163 S N 4.336 119.700 115.700 -0.561 0.000 2.383 163 S HA -0.209 4.252 4.470 -0.015 0.000 0.227 163 S C 1.753 176.165 174.600 -0.313 0.000 1.026 163 S CA 1.130 59.039 58.200 -0.486 0.000 0.981 163 S CB -0.660 62.396 63.200 -0.239 0.000 0.818 163 S HN 0.926 nan 8.310 nan 0.000 0.472 164 Q N 0.770 120.435 119.800 -0.224 0.000 2.172 164 Q HA 0.068 4.399 4.340 -0.015 0.000 0.200 164 Q C 2.073 177.990 176.000 -0.139 0.000 0.964 164 Q CA 1.257 56.976 55.803 -0.141 0.000 0.855 164 Q CB -0.698 27.976 28.738 -0.107 0.000 0.918 164 Q HN 0.459 nan 8.270 nan 0.000 0.444 165 V N 0.590 120.395 119.914 -0.182 0.000 2.358 165 V HA -0.236 3.875 4.120 -0.015 0.000 0.246 165 V C 1.992 178.060 176.094 -0.042 0.000 1.047 165 V CA 1.483 63.716 62.300 -0.111 0.000 1.035 165 V CB -0.760 30.995 31.823 -0.114 0.000 0.658 165 V HN 0.327 nan 8.190 nan 0.000 0.452 166 Y N 0.944 121.022 120.300 -0.369 0.000 2.128 166 Y HA -0.201 4.341 4.550 -0.014 0.000 0.284 166 Y C 2.920 178.552 175.900 -0.446 0.000 1.154 166 Y CA 1.273 58.970 58.100 -0.671 0.000 1.149 166 Y CB -1.333 36.314 38.460 -1.354 0.000 0.976 166 Y HN 0.238 nan 8.280 nan 0.000 0.505 167 S N 0.094 115.735 115.700 -0.099 0.000 2.368 167 S HA -0.150 4.311 4.470 -0.015 0.000 0.225 167 S C 2.232 176.866 174.600 0.056 0.000 1.030 167 S CA 1.116 59.349 58.200 0.054 0.000 0.999 167 S CB -0.574 62.650 63.200 0.039 0.000 0.844 167 S HN 0.346 nan 8.310 nan 0.000 0.459 168 L N 0.730 121.957 121.223 0.006 0.000 2.156 168 L HA -0.023 4.308 4.340 -0.015 0.000 0.208 168 L C 2.133 179.014 176.870 0.018 0.000 1.095 168 L CA 0.873 55.718 54.840 0.008 0.000 0.770 168 L CB -0.489 41.556 42.059 -0.023 0.000 0.914 168 L HN 0.304 nan 8.230 nan 0.000 0.439 169 I N 0.031 120.604 120.570 0.004 0.000 2.179 169 I HA -0.328 3.833 4.170 -0.015 0.000 0.242 169 I C 2.714 178.815 176.117 -0.026 0.000 1.088 169 I CA 1.383 62.670 61.300 -0.022 0.000 1.357 169 I CB -0.291 37.672 38.000 -0.062 0.000 1.051 169 I HN 0.248 nan 8.210 nan 0.000 0.409 170 K N 1.280 121.698 120.400 0.031 0.000 2.032 170 K HA -0.236 4.075 4.320 -0.015 0.000 0.209 170 K C 1.953 178.640 176.600 0.145 0.000 1.048 170 K CA 1.750 58.069 56.287 0.053 0.000 0.927 170 K CB -0.065 32.559 32.500 0.206 0.000 0.712 170 K HN 0.319 nan 8.250 nan 0.000 0.441 171 E N -0.587 119.686 120.200 0.122 0.000 2.085 171 E HA -0.164 4.177 4.350 -0.015 0.000 0.194 171 E C 2.026 178.686 176.600 0.101 0.000 0.994 171 E CA 1.173 57.641 56.400 0.113 0.000 0.801 171 E CB -0.224 29.524 29.700 0.080 0.000 0.743 171 E HN 0.582 nan 8.360 nan 0.000 0.453 172 G N 1.223 110.065 108.800 0.071 0.000 2.421 172 G HA2 -0.231 3.720 3.960 -0.015 0.000 0.216 172 G HA3 -0.231 3.720 3.960 -0.015 0.000 0.216 172 G C 1.555 176.502 174.900 0.077 0.000 1.171 172 G CA 0.403 45.538 45.100 0.059 0.000 0.775 172 G HN 0.101 nan 8.290 nan 0.000 0.543 173 L N 0.453 121.731 121.223 0.091 0.000 2.275 173 L HA 0.028 4.359 4.340 -0.015 0.000 0.215 173 L C 1.487 178.527 176.870 0.284 0.000 1.119 173 L CA 0.439 55.381 54.840 0.170 0.000 0.790 173 L CB -0.204 41.933 42.059 0.129 0.000 0.919 173 L HN 0.122 nan 8.230 nan 0.000 0.443 174 N N 0.317 119.175 118.700 0.263 0.000 2.346 174 N HA 0.106 4.837 4.740 -0.015 0.000 0.225 174 N C 1.139 176.733 175.510 0.140 0.000 1.144 174 N CA 0.816 54.009 53.050 0.237 0.000 0.837 174 N CB 0.828 39.461 38.487 0.245 0.000 1.069 174 N HN 0.350 nan 8.380 nan 0.000 0.487 175 G N -0.425 108.443 108.800 0.113 0.000 2.157 175 G HA2 -0.255 3.696 3.960 -0.015 0.000 0.248 175 G HA3 -0.255 3.696 3.960 -0.015 0.000 0.248 175 G C 1.031 175.968 174.900 0.063 0.000 0.979 175 G CA 0.123 45.267 45.100 0.073 0.000 0.650 175 G HN 0.460 nan 8.290 nan 0.000 0.529 176 G N 0.432 109.274 108.800 0.070 0.000 2.776 176 G HA2 0.438 4.389 3.960 -0.015 0.000 0.209 176 G HA3 0.438 4.389 3.960 -0.015 0.000 0.209 176 G C 1.138 176.073 174.900 0.057 0.000 1.145 176 G CA 1.101 46.238 45.100 0.061 0.000 0.791 176 G HN 1.268 nan 8.290 nan 0.000 0.530 177 G N -0.985 107.849 108.800 0.056 0.000 2.683 177 G HA2 0.492 4.443 3.960 -0.015 0.000 0.260 177 G HA3 0.492 4.443 3.960 -0.015 0.000 0.260 177 G C -0.309 174.638 174.900 0.079 0.000 1.238 177 G CA -0.338 44.803 45.100 0.069 0.000 0.934 177 G HN 0.396 nan 8.290 nan 0.000 0.534 178 Q N -1.183 118.686 119.800 0.114 0.000 2.501 178 Q HA 0.437 4.768 4.340 -0.015 0.000 0.288 178 Q C -1.195 174.895 176.000 0.150 0.000 1.051 178 Q CA -0.886 54.980 55.803 0.105 0.000 0.788 178 Q CB 2.400 31.185 28.738 0.079 0.000 1.469 178 Q HN 0.494 nan 8.270 nan 0.000 0.416 179 N N 0.509 119.271 118.700 0.104 0.000 3.029 179 N HA 0.002 4.733 4.740 -0.015 0.000 0.198 179 N C -0.895 174.641 175.510 0.043 0.000 1.444 179 N CA 0.151 53.256 53.050 0.092 0.000 0.784 179 N CB 0.865 39.444 38.487 0.154 0.000 1.539 179 N HN 0.692 nan 8.380 nan 0.000 0.582 180 T N -1.513 113.055 114.554 0.024 0.000 3.509 180 T HA 0.221 4.562 4.350 -0.015 0.000 0.250 180 T C 0.366 175.066 174.700 0.000 0.000 1.076 180 T CA 0.038 62.146 62.100 0.014 0.000 0.966 180 T CB -0.254 68.621 68.868 0.012 0.000 1.046 180 T HN 0.165 nan 8.240 nan 0.000 0.591 181 N N 0.000 118.697 118.700 -0.005 0.000 1.763 181 N HA 0.000 4.731 4.740 -0.015 0.000 0.220 181 N CA 0.000 53.039 53.050 -0.019 0.000 0.885 181 N CB 0.000 38.459 38.487 -0.046 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667