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_C 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 0.000 175.302 175.328 -0.043 0.000 0.993 3 H CA 0.000 55.932 56.048 -0.192 0.000 1.023 3 H CB 0.000 29.464 29.762 -0.497 0.000 1.292 4 N N 2.802 121.601 118.700 0.166 0.000 2.444 4 N HA 0.128 4.862 4.740 -0.010 0.000 0.255 4 N C -2.375 173.240 175.510 0.174 0.000 1.255 4 N CA -1.367 51.759 53.050 0.128 0.000 0.933 4 N CB 0.462 39.011 38.487 0.102 0.000 1.143 4 N HN 0.301 nan 8.380 nan 0.000 0.453 5 P HA 0.076 nan 4.420 nan 0.000 0.269 5 P C -0.626 176.792 177.300 0.197 0.000 1.215 5 P CA -0.060 63.166 63.100 0.211 0.000 0.780 5 P CB 0.662 32.476 31.700 0.190 0.000 0.898 6 V N 3.144 123.192 119.914 0.224 0.000 2.417 6 V HA 0.288 4.402 4.120 -0.010 0.000 0.291 6 V C 0.038 176.216 176.094 0.140 0.000 1.024 6 V CA -0.586 61.789 62.300 0.125 0.000 0.861 6 V CB 1.961 33.796 31.823 0.020 0.000 0.985 6 V HN 0.193 nan 8.190 nan 0.000 0.436 7 V N 6.279 126.235 119.914 0.070 0.000 2.370 7 V HA 0.476 4.590 4.120 -0.010 0.000 0.283 7 V C 0.005 176.015 176.094 -0.140 0.000 1.023 7 V CA -0.361 61.982 62.300 0.071 0.000 0.857 7 V CB 1.578 33.468 31.823 0.112 0.000 0.985 7 V HN 0.836 nan 8.190 nan 0.000 0.443 8 M N 5.286 124.687 119.600 -0.332 0.000 2.180 8 M HA 0.538 5.012 4.480 -0.010 0.000 0.350 8 M C -0.960 174.879 176.300 -0.768 0.000 1.125 8 M CA -0.619 54.191 55.300 -0.817 0.000 1.031 8 M CB 1.843 33.585 32.600 -1.430 0.000 1.623 8 M HN 0.328 nan 8.290 nan 0.000 0.451 9 V N 2.980 122.594 119.914 -0.500 0.000 2.350 9 V HA 0.260 4.374 4.120 -0.010 0.000 0.285 9 V C -0.198 176.051 176.094 0.259 0.000 1.014 9 V CA -0.883 61.317 62.300 -0.167 0.000 0.831 9 V CB 0.430 32.242 31.823 -0.018 0.000 1.000 9 V HN 0.906 nan 8.190 nan 0.000 0.433 10 H N 2.801 122.095 119.070 0.374 0.000 2.597 10 H HA 0.770 5.320 4.556 -0.010 0.000 0.370 10 H C 0.560 176.088 175.328 0.334 0.000 1.281 10 H CA 0.241 56.558 56.048 0.449 0.000 1.422 10 H CB 0.820 30.758 29.762 0.293 0.000 1.524 10 H HN 0.623 nan 8.280 nan 0.000 0.607 11 G N -0.098 109.003 108.800 0.503 0.000 2.782 11 G HA2 0.367 4.322 3.960 -0.010 0.000 0.201 11 G HA3 0.367 4.322 3.960 -0.010 0.000 0.201 11 G C -0.276 174.830 174.900 0.344 0.000 1.374 11 G CA -1.171 44.106 45.100 0.295 0.000 1.039 11 G HN 0.719 nan 8.290 nan 0.000 0.576 12 I N 1.453 122.123 120.570 0.166 0.000 2.752 12 I HA 0.179 4.343 4.170 -0.010 0.000 0.289 12 I C 1.646 177.836 176.117 0.122 0.000 1.197 12 I CA 1.570 62.938 61.300 0.113 0.000 1.432 12 I CB 0.488 38.512 38.000 0.041 0.000 1.359 12 I HN 0.871 nan 8.210 nan 0.000 0.571 13 G N 4.353 113.210 108.800 0.095 0.000 2.180 13 G HA2 -0.224 3.730 3.960 -0.010 0.000 0.263 13 G HA3 -0.224 3.730 3.960 -0.010 0.000 0.263 13 G C 0.538 175.436 174.900 -0.004 0.000 0.989 13 G CA 0.244 45.372 45.100 0.047 0.000 0.692 13 G HN 1.007 nan 8.290 nan 0.000 0.526 14 G N -0.936 107.858 108.800 -0.011 0.000 2.537 14 G HA2 0.859 4.813 3.960 -0.010 0.000 0.297 14 G HA3 0.859 4.813 3.960 -0.010 0.000 0.297 14 G C 0.169 174.564 174.900 -0.842 0.000 1.310 14 G CA 0.738 45.704 45.100 -0.224 0.000 1.027 14 G HN 1.799 nan 8.290 nan 0.000 0.505 15 S N -2.874 112.401 115.700 -0.709 0.000 2.615 15 S HA 0.421 4.885 4.470 -0.010 0.000 0.269 15 S C 1.122 175.651 174.600 -0.119 0.000 1.161 15 S CA 0.494 58.357 58.200 -0.562 0.000 0.817 15 S CB 1.076 64.137 63.200 -0.231 0.000 1.131 15 S HN 1.334 nan 8.310 nan 0.000 0.467 16 S N 1.212 116.930 115.700 0.030 0.000 2.419 16 S HA -0.155 4.309 4.470 -0.010 0.000 0.235 16 S C 1.925 176.618 174.600 0.154 0.000 1.019 16 S CA 1.612 59.902 58.200 0.150 0.000 0.982 16 S CB -1.325 61.912 63.200 0.061 0.000 0.789 16 S HN 1.528 nan 8.310 nan 0.000 0.490 17 S N 2.539 118.273 115.700 0.057 0.000 2.469 17 S HA -0.045 4.419 4.470 -0.010 0.000 0.238 17 S C 1.498 176.113 174.600 0.026 0.000 0.998 17 S CA 0.769 58.998 58.200 0.048 0.000 0.957 17 S CB -0.705 62.509 63.200 0.023 0.000 0.764 17 S HN 0.489 nan 8.310 nan 0.000 0.514 18 N N 1.219 119.890 118.700 -0.050 0.000 2.364 18 N HA 0.035 4.769 4.740 -0.010 0.000 0.183 18 N C 0.378 175.594 175.510 -0.491 0.000 1.022 18 N CA 0.896 53.792 53.050 -0.256 0.000 0.883 18 N CB -0.512 37.713 38.487 -0.438 0.000 0.965 18 N HN 0.569 nan 8.380 nan 0.000 0.438 19 F N 0.727 120.611 119.950 -0.109 0.000 2.664 19 F HA 0.229 4.750 4.527 -0.010 0.000 0.303 19 F C 1.748 177.456 175.800 -0.154 0.000 1.092 19 F CA -0.205 57.694 58.000 -0.169 0.000 1.305 19 F CB 0.347 39.275 39.000 -0.122 0.000 1.054 19 F HN -0.175 nan 8.300 nan 0.000 0.565 20 E N 0.531 120.753 120.200 0.037 0.000 2.085 20 E HA -0.169 4.175 4.350 -0.010 0.000 0.194 20 E C 2.508 179.120 176.600 0.020 0.000 0.994 20 E CA 1.283 57.715 56.400 0.053 0.000 0.801 20 E CB -0.725 29.037 29.700 0.103 0.000 0.743 20 E HN 0.448 nan 8.360 nan 0.000 0.453 21 G N 1.057 109.838 108.800 -0.031 0.000 2.404 21 G HA2 -0.208 3.746 3.960 -0.010 0.000 0.215 21 G HA3 -0.208 3.746 3.960 -0.010 0.000 0.215 21 G C 1.795 176.544 174.900 -0.252 0.000 1.174 21 G CA 0.641 45.736 45.100 -0.009 0.000 0.780 21 G HN 0.213 nan 8.290 nan 0.000 0.537 22 I N 0.357 120.719 120.570 -0.347 0.000 2.226 22 I HA -0.173 3.991 4.170 -0.010 0.000 0.245 22 I C 2.853 178.802 176.117 -0.280 0.000 1.100 22 I CA 1.198 62.242 61.300 -0.428 0.000 1.374 22 I CB -0.160 37.748 38.000 -0.152 0.000 1.057 22 I HN 0.131 nan 8.210 nan 0.000 0.413 23 K N 0.406 120.717 120.400 -0.149 0.000 2.002 23 K HA -0.148 4.166 4.320 -0.010 0.000 0.209 23 K C 2.347 178.874 176.600 -0.121 0.000 1.048 23 K CA 1.781 57.992 56.287 -0.126 0.000 0.930 23 K CB -0.262 32.200 32.500 -0.063 0.000 0.714 23 K HN 0.163 nan 8.250 nan 0.000 0.438 24 S N 0.532 116.185 115.700 -0.079 0.000 2.365 24 S HA -0.219 4.245 4.470 -0.010 0.000 0.225 24 S C 1.775 176.335 174.600 -0.066 0.000 1.039 24 S CA 1.584 59.760 58.200 -0.040 0.000 1.033 24 S CB -0.457 62.754 63.200 0.019 0.000 0.887 24 S HN 0.346 nan 8.310 nan 0.000 0.447 25 Y N 2.162 122.298 120.300 -0.273 0.000 2.145 25 Y HA -0.110 4.435 4.550 -0.008 0.000 0.286 25 Y C 1.945 177.703 175.900 -0.236 0.000 1.145 25 Y CA 1.347 59.264 58.100 -0.305 0.000 1.148 25 Y CB -0.574 37.458 38.460 -0.712 0.000 0.981 25 Y HN 0.146 nan 8.280 nan 0.000 0.507 26 L N -1.052 119.910 121.223 -0.435 0.000 2.042 26 L HA -0.251 4.083 4.340 -0.010 0.000 0.210 26 L C 2.390 179.177 176.870 -0.138 0.000 1.076 26 L CA 1.374 55.902 54.840 -0.520 0.000 0.749 26 L CB -0.876 40.778 42.059 -0.675 0.000 0.893 26 L HN 0.163 nan 8.230 nan 0.000 0.432 27 V N 0.053 119.915 119.914 -0.087 0.000 2.287 27 V HA -0.306 3.808 4.120 -0.010 0.000 0.248 27 V C 2.720 178.808 176.094 -0.010 0.000 1.053 27 V CA 2.102 64.409 62.300 0.011 0.000 1.027 27 V CB -0.714 31.103 31.823 -0.011 0.000 0.646 27 V HN 0.665 nan 8.190 nan 0.000 0.447 28 S N -0.311 115.338 115.700 -0.084 0.000 2.419 28 S HA -0.243 4.221 4.470 -0.010 0.000 0.235 28 S C 1.672 176.222 174.600 -0.083 0.000 1.019 28 S CA 1.207 59.362 58.200 -0.076 0.000 0.982 28 S CB -0.356 62.796 63.200 -0.080 0.000 0.789 28 S HN 0.618 nan 8.310 nan 0.000 0.490 29 Q N 0.507 120.231 119.800 -0.127 0.000 2.320 29 Q HA 0.327 4.661 4.340 -0.010 0.000 0.201 29 Q C 1.414 177.523 176.000 0.182 0.000 0.910 29 Q CA 0.669 56.467 55.803 -0.009 0.000 0.946 29 Q CB 0.334 29.002 28.738 -0.117 0.000 1.062 29 Q HN 0.816 nan 8.270 nan 0.000 0.503 30 G N -0.801 108.091 108.800 0.153 0.000 2.211 30 G HA2 -0.168 3.786 3.960 -0.010 0.000 0.201 30 G HA3 -0.168 3.786 3.960 -0.010 0.000 0.201 30 G C -0.198 174.770 174.900 0.114 0.000 0.997 30 G CA -0.594 44.559 45.100 0.089 0.000 0.652 30 G HN 0.212 nan 8.290 nan 0.000 0.500 31 W N 1.459 122.759 121.300 0.001 0.000 2.202 31 W HA 0.598 5.255 4.660 -0.006 0.000 0.332 31 W C 0.793 177.307 176.519 -0.009 0.000 1.263 31 W CA 0.429 57.782 57.345 0.014 0.000 1.223 31 W CB 1.364 30.745 29.460 -0.132 0.000 1.128 31 W HN 0.182 nan 8.180 nan 0.000 0.573 32 S N 2.411 118.216 115.700 0.175 0.000 2.499 32 S HA 0.082 4.546 4.470 -0.010 0.000 0.275 32 S C 1.230 175.863 174.600 0.054 0.000 1.257 32 S CA -0.380 57.867 58.200 0.079 0.000 1.050 32 S CB 0.733 63.957 63.200 0.041 0.000 0.937 32 S HN 0.502 nan 8.310 nan 0.000 0.490 33 R N 3.040 123.548 120.500 0.013 0.000 2.103 33 R HA -0.138 4.196 4.340 -0.010 0.000 0.242 33 R C 1.565 177.804 176.300 -0.100 0.000 1.142 33 R CA 2.461 58.540 56.100 -0.034 0.000 0.960 33 R CB -0.260 30.021 30.300 -0.031 0.000 0.858 33 R HN 0.864 nan 8.270 nan 0.000 0.439 34 D N -0.727 119.617 120.400 -0.094 0.000 2.363 34 D HA -0.095 4.539 4.640 -0.010 0.000 0.226 34 D C 0.183 176.343 176.300 -0.233 0.000 1.020 34 D CA 0.501 54.403 54.000 -0.163 0.000 0.892 34 D CB 0.194 40.947 40.800 -0.079 0.000 0.900 34 D HN 0.136 nan 8.370 nan 0.000 0.531 35 K N 0.469 120.786 120.400 -0.137 0.000 2.455 35 K HA 0.295 4.609 4.320 -0.010 0.000 0.206 35 K C 0.096 176.684 176.600 -0.021 0.000 1.027 35 K CA -0.214 56.072 56.287 -0.001 0.000 1.113 35 K CB 1.334 33.905 32.500 0.118 0.000 0.850 35 K HN 0.244 nan 8.250 nan 0.000 0.503 36 L N 1.358 122.413 121.223 -0.281 0.000 2.319 36 L HA 0.440 4.774 4.340 -0.010 0.000 0.281 36 L C -1.003 175.663 176.870 -0.340 0.000 1.005 36 L CA -1.002 53.740 54.840 -0.164 0.000 0.828 36 L CB 0.811 42.800 42.059 -0.117 0.000 1.227 36 L HN -0.036 nan 8.230 nan 0.000 0.415 37 Y N 1.531 121.842 120.300 0.018 0.000 2.524 37 Y HA 0.760 5.303 4.550 -0.010 0.000 0.344 37 Y C 0.113 176.040 175.900 0.045 0.000 1.012 37 Y CA -0.980 57.181 58.100 0.101 0.000 1.068 37 Y CB 2.251 40.824 38.460 0.188 0.000 1.249 37 Y HN 0.535 nan 8.280 nan 0.000 0.468 38 A N 1.819 124.758 122.820 0.200 0.000 2.353 38 A HA 0.635 4.949 4.320 -0.010 0.000 0.299 38 A C -1.215 176.174 177.584 -0.325 0.000 1.089 38 A CA -0.736 51.230 52.037 -0.117 0.000 0.736 38 A CB 1.042 20.009 19.000 -0.055 0.000 1.195 38 A HN 0.640 nan 8.150 nan 0.000 0.447 39 V N 1.824 121.233 119.914 -0.842 0.000 3.133 39 V HA 0.399 4.513 4.120 -0.010 0.000 0.305 39 V C -0.663 175.012 176.094 -0.698 0.000 1.084 39 V CA -0.149 61.351 62.300 -1.333 0.000 1.089 39 V CB 1.425 32.245 31.823 -1.672 0.000 1.073 39 V HN 0.852 nan 8.190 nan 0.000 0.477 40 D N 3.385 123.433 120.400 -0.587 0.000 2.542 40 D HA 0.318 4.952 4.640 -0.010 0.000 0.252 40 D C -1.245 174.955 176.300 -0.167 0.000 1.222 40 D CA -0.013 53.864 54.000 -0.204 0.000 0.895 40 D CB 1.411 42.190 40.800 -0.036 0.000 1.207 40 D HN 0.309 nan 8.370 nan 0.000 0.558 41 F N 2.127 122.175 119.950 0.162 0.000 2.385 41 F HA 0.228 4.749 4.527 -0.010 0.000 0.336 41 F C 1.747 177.555 175.800 0.013 0.000 1.100 41 F CA -1.057 56.900 58.000 -0.072 0.000 1.116 41 F CB 0.681 39.523 39.000 -0.263 0.000 1.166 41 F HN 0.464 nan 8.300 nan 0.000 0.511 42 W N 0.009 121.464 121.300 0.258 0.000 2.518 42 W HA 0.012 4.666 4.660 -0.010 0.000 0.273 42 W C 0.005 176.599 176.519 0.125 0.000 1.247 42 W CA 0.254 57.690 57.345 0.152 0.000 1.288 42 W CB -0.442 29.082 29.460 0.108 0.000 1.107 42 W HN 0.360 nan 8.180 nan 0.000 0.586 43 D N 2.453 122.563 120.400 -0.484 0.000 2.422 43 D HA 0.062 4.696 4.640 -0.010 0.000 0.227 43 D C 0.991 177.182 176.300 -0.182 0.000 1.190 43 D CA 0.083 53.819 54.000 -0.441 0.000 0.905 43 D CB 0.877 41.060 40.800 -1.028 0.000 1.034 43 D HN -0.254 nan 8.370 nan 0.000 0.507 44 K N 1.599 121.999 120.400 -0.000 0.000 2.555 44 K HA -0.022 4.292 4.320 -0.010 0.000 0.193 44 K C 1.510 178.108 176.600 -0.004 0.000 1.032 44 K CA 0.402 56.720 56.287 0.052 0.000 1.004 44 K CB -0.309 32.233 32.500 0.071 0.000 0.804 44 K HN 0.506 nan 8.250 nan 0.000 0.496 45 T N -3.146 111.360 114.554 -0.080 0.000 3.100 45 T HA 0.129 4.473 4.350 -0.010 0.000 0.253 45 T C 1.353 175.955 174.700 -0.163 0.000 1.118 45 T CA 0.551 62.592 62.100 -0.098 0.000 1.058 45 T CB 0.009 68.815 68.868 -0.104 0.000 0.953 45 T HN 0.273 nan 8.240 nan 0.000 0.515 46 G N 2.374 111.031 108.800 -0.238 0.000 2.179 46 G HA2 -0.281 3.673 3.960 -0.010 0.000 0.257 46 G HA3 -0.281 3.673 3.960 -0.010 0.000 0.257 46 G C 0.230 174.876 174.900 -0.424 0.000 1.010 46 G CA 0.438 45.340 45.100 -0.329 0.000 0.736 46 G HN 1.236 nan 8.290 nan 0.000 0.513 47 T N -1.683 112.572 114.554 -0.498 0.000 2.928 47 T HA 0.315 4.659 4.350 -0.010 0.000 0.305 47 T C 1.563 175.843 174.700 -0.700 0.000 1.035 47 T CA 0.317 62.053 62.100 -0.607 0.000 1.145 47 T CB 1.057 69.421 68.868 -0.840 0.000 0.963 47 T HN 0.113 nan 8.240 nan 0.000 0.545 48 N N 2.030 120.348 118.700 -0.637 0.000 2.069 48 N HA -0.145 4.589 4.740 -0.010 0.000 0.191 48 N C 1.665 176.741 175.510 -0.724 0.000 1.031 48 N CA 2.007 54.616 53.050 -0.734 0.000 0.852 48 N CB -0.749 37.142 38.487 -0.993 0.000 1.018 48 N HN 0.987 nan 8.380 nan 0.000 0.423 49 Y N 0.200 120.190 120.300 -0.516 0.000 2.403 49 Y HA 0.098 4.642 4.550 -0.010 0.000 0.291 49 Y C 1.577 177.417 175.900 -0.100 0.000 1.143 49 Y CA 0.740 58.695 58.100 -0.242 0.000 1.257 49 Y CB -0.667 37.711 38.460 -0.137 0.000 0.984 49 Y HN -0.042 nan 8.280 nan 0.000 0.550 50 N N 0.687 119.181 118.700 -0.344 0.000 2.349 50 N HA -0.055 4.679 4.740 -0.010 0.000 0.180 50 N C 1.151 176.454 175.510 -0.344 0.000 1.024 50 N CA 1.176 54.087 53.050 -0.231 0.000 0.869 50 N CB -0.438 37.710 38.487 -0.565 0.000 1.022 50 N HN 0.594 nan 8.380 nan 0.000 0.433 51 N N 0.302 118.643 118.700 -0.598 0.000 2.300 51 N HA -0.021 4.713 4.740 -0.010 0.000 0.179 51 N C 1.796 177.142 175.510 -0.273 0.000 1.016 51 N CA 0.553 53.137 53.050 -0.777 0.000 0.876 51 N CB 0.081 37.642 38.487 -1.542 0.000 0.979 51 N HN 0.161 nan 8.380 nan 0.000 0.432 52 G N 2.538 111.304 108.800 -0.056 0.000 2.514 52 G HA2 -0.211 3.743 3.960 -0.010 0.000 0.217 52 G HA3 -0.211 3.743 3.960 -0.010 0.000 0.217 52 G C -0.836 174.206 174.900 0.236 0.000 1.198 52 G CA 0.830 46.104 45.100 0.289 0.000 0.780 52 G HN 0.276 nan 8.290 nan 0.000 0.565 53 P HA -0.045 nan 4.420 nan 0.000 0.215 53 P C 2.204 179.614 177.300 0.185 0.000 1.157 53 P CA 1.006 64.232 63.100 0.210 0.000 0.868 53 P CB -0.145 31.689 31.700 0.223 0.000 0.788 54 V N -0.459 119.576 119.914 0.201 0.000 2.287 54 V HA -0.229 3.885 4.120 -0.010 0.000 0.248 54 V C 2.383 178.602 176.094 0.210 0.000 1.053 54 V CA 1.711 64.160 62.300 0.249 0.000 1.027 54 V CB -1.250 30.774 31.823 0.335 0.000 0.646 54 V HN 0.069 nan 8.190 nan 0.000 0.447 55 L N 0.179 121.518 121.223 0.193 0.000 2.056 55 L HA -0.112 4.222 4.340 -0.010 0.000 0.207 55 L C 2.656 179.395 176.870 -0.218 0.000 1.078 55 L CA 2.402 57.253 54.840 0.018 0.000 0.749 55 L CB -0.916 41.139 42.059 -0.005 0.000 0.901 55 L HN 0.352 nan 8.230 nan 0.000 0.433 56 S N -0.796 114.775 115.700 -0.214 0.000 2.359 56 S HA -0.243 4.221 4.470 -0.010 0.000 0.224 56 S C 2.183 176.783 174.600 -0.000 0.000 1.035 56 S CA 1.454 59.559 58.200 -0.157 0.000 1.018 56 S CB -0.238 63.095 63.200 0.222 0.000 0.876 56 S HN 0.463 nan 8.310 nan 0.000 0.448 57 R N 0.109 120.651 120.500 0.069 0.000 2.092 57 R HA 0.147 4.482 4.340 -0.010 0.000 0.231 57 R C 1.888 178.219 176.300 0.053 0.000 1.119 57 R CA 1.402 57.548 56.100 0.076 0.000 0.970 57 R CB -1.378 28.989 30.300 0.112 0.000 0.864 57 R HN 0.566 nan 8.270 nan 0.000 0.440 58 F N 0.298 120.201 119.950 -0.079 0.000 2.102 58 F HA -0.204 4.317 4.527 -0.010 0.000 0.298 58 F C 1.968 177.666 175.800 -0.170 0.000 1.105 58 F CA 1.349 59.278 58.000 -0.119 0.000 1.239 58 F CB -0.265 38.652 39.000 -0.139 0.000 0.991 58 F HN -0.223 nan 8.300 nan 0.000 0.474 59 V N 0.028 119.923 119.914 -0.030 0.000 2.295 59 V HA -0.324 3.790 4.120 -0.010 0.000 0.246 59 V C 2.313 178.329 176.094 -0.130 0.000 1.049 59 V CA 2.122 64.359 62.300 -0.105 0.000 1.024 59 V CB -0.805 30.977 31.823 -0.068 0.000 0.648 59 V HN 0.344 nan 8.190 nan 0.000 0.447 60 Q N 0.594 120.354 119.800 -0.066 0.000 2.170 60 Q HA -0.217 4.117 4.340 -0.010 0.000 0.203 60 Q C 2.188 178.113 176.000 -0.125 0.000 0.976 60 Q CA 1.927 57.699 55.803 -0.051 0.000 0.858 60 Q CB -0.435 28.304 28.738 0.002 0.000 0.907 60 Q HN 0.623 nan 8.270 nan 0.000 0.433 61 K N -1.015 119.265 120.400 -0.200 0.000 2.097 61 K HA -0.081 4.233 4.320 -0.010 0.000 0.205 61 K C 1.757 178.144 176.600 -0.354 0.000 1.050 61 K CA 1.309 57.441 56.287 -0.258 0.000 0.938 61 K CB 0.039 32.345 32.500 -0.324 0.000 0.718 61 K HN 0.150 nan 8.250 nan 0.000 0.442 62 V N 1.760 121.365 119.914 -0.515 0.000 2.427 62 V HA -0.227 3.887 4.120 -0.010 0.000 0.248 62 V C 2.266 178.170 176.094 -0.316 0.000 1.051 62 V CA 1.389 63.312 62.300 -0.629 0.000 1.048 62 V CB -0.301 31.031 31.823 -0.818 0.000 0.666 62 V HN 0.303 nan 8.190 nan 0.000 0.456 63 L N -0.336 120.765 121.223 -0.204 0.000 2.005 63 L HA -0.162 4.172 4.340 -0.010 0.000 0.207 63 L C 2.442 179.261 176.870 -0.086 0.000 1.072 63 L CA 1.646 56.423 54.840 -0.105 0.000 0.744 63 L CB -0.838 41.185 42.059 -0.060 0.000 0.895 63 L HN 0.312 nan 8.230 nan 0.000 0.433 64 D N -0.101 120.243 120.400 -0.092 0.000 2.123 64 D HA -0.250 4.384 4.640 -0.010 0.000 0.196 64 D C 2.006 178.269 176.300 -0.061 0.000 0.992 64 D CA 1.505 55.466 54.000 -0.066 0.000 0.833 64 D CB -0.104 40.658 40.800 -0.064 0.000 0.954 64 D HN 0.446 nan 8.370 nan 0.000 0.455 65 E N 0.209 120.356 120.200 -0.088 0.000 2.106 65 E HA -0.141 4.203 4.350 -0.010 0.000 0.192 65 E C 1.755 178.341 176.600 -0.022 0.000 0.984 65 E CA 1.705 58.071 56.400 -0.056 0.000 0.806 65 E CB 0.118 29.773 29.700 -0.075 0.000 0.750 65 E HN 0.345 nan 8.360 nan 0.000 0.458 66 T N -3.727 110.809 114.554 -0.029 0.000 3.051 66 T HA 0.249 4.593 4.350 -0.010 0.000 0.255 66 T C 1.570 176.269 174.700 -0.001 0.000 1.085 66 T CA 0.639 62.744 62.100 0.009 0.000 1.109 66 T CB 0.380 69.267 68.868 0.032 0.000 0.921 66 T HN 0.361 nan 8.240 nan 0.000 0.488 67 G N 1.524 110.314 108.800 -0.017 0.000 2.162 67 G HA2 -0.054 3.900 3.960 -0.010 0.000 0.260 67 G HA3 -0.054 3.900 3.960 -0.010 0.000 0.260 67 G C 0.298 175.192 174.900 -0.010 0.000 0.976 67 G CA 0.036 45.128 45.100 -0.014 0.000 0.655 67 G HN 1.170 nan 8.290 nan 0.000 0.533 68 A N -0.443 122.372 122.820 -0.008 0.000 2.332 68 A HA 0.735 5.049 4.320 -0.010 0.000 0.258 68 A C 1.296 178.877 177.584 -0.004 0.000 1.087 68 A CA 0.949 52.986 52.037 -0.001 0.000 0.802 68 A CB 0.447 19.454 19.000 0.012 0.000 1.042 68 A HN 0.317 nan 8.150 nan 0.000 0.489 69 K N 0.054 120.454 120.400 0.000 0.000 2.031 69 K HA -0.018 4.296 4.320 -0.010 0.000 0.205 69 K C 0.145 176.748 176.600 0.005 0.000 1.049 69 K CA 1.301 57.588 56.287 -0.000 0.000 0.939 69 K CB -0.036 32.463 32.500 -0.001 0.000 0.717 69 K HN 0.674 nan 8.250 nan 0.000 0.438 70 K N -0.124 120.283 120.400 0.012 0.000 2.509 70 K HA 0.325 4.639 4.320 -0.010 0.000 0.266 70 K C -1.121 175.498 176.600 0.031 0.000 0.987 70 K CA -0.838 55.461 56.287 0.020 0.000 0.868 70 K CB 2.633 35.143 32.500 0.016 0.000 1.421 70 K HN -0.138 nan 8.250 nan 0.000 0.444 71 V N -2.253 117.686 119.914 0.041 0.000 3.019 71 V HA 0.606 4.720 4.120 -0.010 0.000 0.317 71 V C -0.957 175.169 176.094 0.055 0.000 1.094 71 V CA -0.756 61.576 62.300 0.053 0.000 1.000 71 V CB 1.905 33.754 31.823 0.044 0.000 1.060 71 V HN 0.595 nan 8.190 nan 0.000 0.443 72 D N 1.329 121.767 120.400 0.064 0.000 2.269 72 D HA 0.654 5.288 4.640 -0.010 0.000 0.244 72 D C -0.775 175.539 176.300 0.025 0.000 0.992 72 D CA -0.168 53.856 54.000 0.041 0.000 0.894 72 D CB 2.096 42.937 40.800 0.068 0.000 1.248 72 D HN 0.482 nan 8.370 nan 0.000 0.468 73 I N 1.237 121.809 120.570 0.002 0.000 2.509 73 I HA 0.313 4.477 4.170 -0.010 0.000 0.293 73 I C -0.447 175.657 176.117 -0.022 0.000 1.020 73 I CA -0.816 60.480 61.300 -0.007 0.000 1.088 73 I CB 1.822 39.843 38.000 0.034 0.000 1.267 73 I HN 0.003 nan 8.210 nan 0.000 0.430 74 V N 5.102 124.976 119.914 -0.066 0.000 2.376 74 V HA 0.726 4.840 4.120 -0.010 0.000 0.287 74 V C 0.177 176.277 176.094 0.010 0.000 1.015 74 V CA -0.492 61.792 62.300 -0.027 0.000 0.834 74 V CB 1.511 33.292 31.823 -0.070 0.000 1.001 74 V HN 0.884 nan 8.190 nan 0.000 0.428 75 A N 3.646 126.546 122.820 0.133 0.000 2.374 75 A HA 0.781 5.095 4.320 -0.010 0.000 0.317 75 A C -0.905 176.875 177.584 0.327 0.000 1.094 75 A CA -0.584 51.584 52.037 0.219 0.000 0.765 75 A CB 1.348 20.441 19.000 0.156 0.000 1.268 75 A HN 0.915 nan 8.150 nan 0.000 0.438 76 H N 1.647 120.883 119.070 0.277 0.000 2.489 76 H HA 0.512 5.062 4.556 -0.010 0.000 0.343 76 H C 0.833 176.250 175.328 0.147 0.000 1.086 76 H CA 0.593 56.736 56.048 0.158 0.000 1.198 76 H CB 1.625 31.417 29.762 0.050 0.000 1.490 76 H HN 1.113 nan 8.280 nan 0.000 0.504 77 S N 2.888 118.374 115.700 -0.356 0.000 4.112 77 S HA -0.391 4.073 4.470 -0.010 0.000 0.602 77 S C 1.601 176.180 174.600 -0.035 0.000 1.939 77 S CA 2.075 60.167 58.200 -0.181 0.000 4.230 77 S CB -0.958 62.103 63.200 -0.231 0.000 0.245 77 S HN 0.800 nan 8.310 nan 0.000 0.530 78 M N 2.445 122.030 119.600 -0.025 0.000 2.446 78 M HA 0.145 4.619 4.480 -0.010 0.000 0.263 78 M C 1.781 178.072 176.300 -0.015 0.000 1.066 78 M CA 2.345 57.625 55.300 -0.033 0.000 1.087 78 M CB -1.112 31.453 32.600 -0.058 0.000 1.406 78 M HN 0.578 nan 8.290 nan 0.000 0.459 79 G N -1.129 107.700 108.800 0.048 0.000 2.443 79 G HA2 -0.098 3.856 3.960 -0.010 0.000 0.219 79 G HA3 -0.098 3.856 3.960 -0.010 0.000 0.219 79 G C 1.486 176.445 174.900 0.099 0.000 1.131 79 G CA 0.621 45.780 45.100 0.099 0.000 0.775 79 G HN 0.604 nan 8.290 nan 0.000 0.547 80 G N 1.099 109.952 108.800 0.088 0.000 2.418 80 G HA2 0.057 4.011 3.960 -0.010 0.000 0.217 80 G HA3 0.057 4.011 3.960 -0.010 0.000 0.217 80 G C 2.019 176.973 174.900 0.090 0.000 1.158 80 G CA 1.445 46.606 45.100 0.101 0.000 0.771 80 G HN 0.578 nan 8.290 nan 0.000 0.545 81 A N 1.398 124.247 122.820 0.047 0.000 1.898 81 A HA -0.081 4.233 4.320 -0.010 0.000 0.216 81 A C 2.288 179.921 177.584 0.082 0.000 1.181 81 A CA 1.866 53.929 52.037 0.043 0.000 0.620 81 A CB -0.455 18.534 19.000 -0.019 0.000 0.819 81 A HN 0.339 nan 8.150 nan 0.000 0.442 82 N N -0.034 118.684 118.700 0.029 0.000 2.120 82 N HA -0.111 4.623 4.740 -0.010 0.000 0.188 82 N C 1.713 177.349 175.510 0.210 0.000 1.024 82 N CA 1.948 55.025 53.050 0.045 0.000 0.852 82 N CB -0.946 37.468 38.487 -0.121 0.000 1.003 82 N HN 0.494 nan 8.380 nan 0.000 0.424 83 T N 1.904 116.575 114.554 0.194 0.000 2.708 83 T HA 0.019 4.363 4.350 -0.010 0.000 0.266 83 T C 2.133 177.004 174.700 0.285 0.000 1.037 83 T CA 0.641 62.895 62.100 0.256 0.000 1.146 83 T CB -0.247 68.743 68.868 0.203 0.000 0.865 83 T HN 0.135 nan 8.240 nan 0.000 0.435 84 L N -0.318 121.044 121.223 0.231 0.000 2.131 84 L HA -0.076 4.258 4.340 -0.010 0.000 0.210 84 L C 2.375 179.368 176.870 0.205 0.000 1.092 84 L CA 1.338 56.291 54.840 0.188 0.000 0.759 84 L CB -0.537 41.599 42.059 0.129 0.000 0.903 84 L HN 0.289 nan 8.230 nan 0.000 0.435 85 Y N -0.282 120.120 120.300 0.170 0.000 2.200 85 Y HA -0.340 4.204 4.550 -0.010 0.000 0.290 85 Y C 2.661 178.703 175.900 0.236 0.000 1.137 85 Y CA 1.553 59.807 58.100 0.258 0.000 1.163 85 Y CB -0.505 38.068 38.460 0.188 0.000 0.988 85 Y HN 0.173 nan 8.280 nan 0.000 0.518 86 Y N 0.439 120.796 120.300 0.094 0.000 2.128 86 Y HA -0.261 4.283 4.550 -0.010 0.000 0.284 86 Y C 2.120 177.985 175.900 -0.058 0.000 1.154 86 Y CA 2.000 60.095 58.100 -0.007 0.000 1.149 86 Y CB -0.822 37.693 38.460 0.092 0.000 0.976 86 Y HN 0.195 nan 8.280 nan 0.000 0.505 87 I N 0.260 120.685 120.570 -0.242 0.000 2.179 87 I HA -0.287 3.878 4.170 -0.010 0.000 0.242 87 I C 2.615 178.547 176.117 -0.309 0.000 1.088 87 I CA 1.995 63.090 61.300 -0.341 0.000 1.357 87 I CB -0.379 37.581 38.000 -0.065 0.000 1.051 87 I HN 0.180 nan 8.210 nan 0.000 0.409 88 K N 0.101 120.321 120.400 -0.300 0.000 2.098 88 K HA -0.090 4.224 4.320 -0.010 0.000 0.203 88 K C 1.765 177.969 176.600 -0.659 0.000 1.051 88 K CA 1.185 57.172 56.287 -0.500 0.000 0.957 88 K CB 0.068 32.170 32.500 -0.663 0.000 0.738 88 K HN 0.238 nan 8.250 nan 0.000 0.447 89 Y N 0.104 120.226 120.300 -0.297 0.000 2.449 89 Y HA 0.215 4.759 4.550 -0.010 0.000 0.254 89 Y C 1.028 176.696 175.900 -0.386 0.000 1.140 89 Y CA -0.514 57.367 58.100 -0.365 0.000 1.272 89 Y CB 0.623 38.787 38.460 -0.493 0.000 1.114 89 Y HN -0.064 nan 8.280 nan 0.000 0.525 90 L N -0.527 120.528 121.223 -0.280 0.000 2.808 90 L HA 0.219 4.553 4.340 -0.010 0.000 0.222 90 L C 0.720 177.484 176.870 -0.176 0.000 2.023 90 L CA -0.436 54.307 54.840 -0.161 0.000 2.647 90 L CB 0.196 42.234 42.059 -0.034 0.000 2.689 90 L HN -0.016 nan 8.230 nan 0.000 0.616 91 D N -0.528 119.784 120.400 -0.146 0.000 2.388 91 D HA 0.033 4.667 4.640 -0.010 0.000 0.221 91 D C 1.124 177.222 176.300 -0.338 0.000 1.133 91 D CA 0.192 54.099 54.000 -0.155 0.000 0.831 91 D CB 0.368 41.167 40.800 -0.001 0.000 0.962 91 D HN 0.552 nan 8.370 nan 0.000 0.502 92 G N 0.601 108.876 108.800 -0.874 0.000 2.920 92 G HA2 0.040 3.994 3.960 -0.010 0.000 0.208 92 G HA3 0.040 3.994 3.960 -0.010 0.000 0.208 92 G C 1.495 176.133 174.900 -0.437 0.000 1.159 92 G CA 0.259 44.727 45.100 -1.053 0.000 0.784 92 G HN 0.362 nan 8.290 nan 0.000 0.535 93 G N 1.763 110.371 108.800 -0.321 0.000 2.503 93 G HA2 -0.296 3.658 3.960 -0.010 0.000 0.221 93 G HA3 -0.296 3.658 3.960 -0.010 0.000 0.221 93 G C 1.339 176.170 174.900 -0.114 0.000 1.131 93 G CA 1.301 46.291 45.100 -0.184 0.000 0.756 93 G HN 0.638 nan 8.290 nan 0.000 0.572 94 N N -1.166 117.475 118.700 -0.098 0.000 2.299 94 N HA 0.143 4.877 4.740 -0.010 0.000 0.246 94 N C 0.664 176.154 175.510 -0.033 0.000 1.254 94 N CA -0.222 52.796 53.050 -0.054 0.000 0.879 94 N CB 0.378 38.840 38.487 -0.042 0.000 1.214 94 N HN 0.242 nan 8.380 nan 0.000 0.510 95 K N 0.024 120.406 120.400 -0.031 0.000 2.413 95 K HA 0.286 4.600 4.320 -0.010 0.000 0.204 95 K C -0.550 176.077 176.600 0.045 0.000 1.041 95 K CA -0.004 56.297 56.287 0.023 0.000 1.082 95 K CB 1.693 34.240 32.500 0.079 0.000 0.871 95 K HN -0.045 nan 8.250 nan 0.000 0.535 96 V N 0.290 120.211 119.914 0.012 0.000 2.709 96 V HA 0.417 4.531 4.120 -0.010 0.000 0.308 96 V C 0.129 176.203 176.094 -0.032 0.000 1.062 96 V CA -0.612 61.695 62.300 0.011 0.000 0.901 96 V CB 1.673 33.510 31.823 0.024 0.000 1.003 96 V HN 0.134 nan 8.190 nan 0.000 0.425 97 A N 3.433 126.234 122.820 -0.032 0.000 1.983 97 A HA 0.412 4.726 4.320 -0.010 0.000 0.207 97 A C 0.664 178.191 177.584 -0.094 0.000 1.412 97 A CA 0.273 52.283 52.037 -0.046 0.000 0.750 97 A CB 0.174 19.170 19.000 -0.007 0.000 1.047 97 A HN 0.685 nan 8.150 nan 0.000 0.504 98 N N -0.107 118.547 118.700 -0.076 0.000 2.321 98 N HA 0.536 5.270 4.740 -0.010 0.000 0.299 98 N C -1.617 173.809 175.510 -0.139 0.000 1.048 98 N CA -0.077 52.910 53.050 -0.105 0.000 0.836 98 N CB 2.340 40.819 38.487 -0.014 0.000 1.269 98 N HN 0.022 nan 8.380 nan 0.000 0.486 99 V N 1.874 121.645 119.914 -0.237 0.000 2.531 99 V HA 0.446 4.560 4.120 -0.010 0.000 0.301 99 V C -0.365 175.709 176.094 -0.033 0.000 1.034 99 V CA -0.739 61.459 62.300 -0.170 0.000 0.865 99 V CB 2.134 33.749 31.823 -0.346 0.000 0.995 99 V HN 0.326 nan 8.190 nan 0.000 0.424 100 V N 3.926 123.857 119.914 0.029 0.000 2.444 100 V HA 0.616 4.730 4.120 -0.010 0.000 0.294 100 V C 0.157 176.317 176.094 0.110 0.000 1.022 100 V CA -0.451 61.890 62.300 0.069 0.000 0.850 100 V CB 2.130 33.976 31.823 0.038 0.000 0.992 100 V HN 1.005 nan 8.190 nan 0.000 0.426 101 T N 3.404 118.044 114.554 0.143 0.000 2.888 101 T HA 0.830 5.174 4.350 -0.010 0.000 0.284 101 T C -0.766 174.029 174.700 0.159 0.000 1.017 101 T CA -0.729 61.466 62.100 0.159 0.000 1.022 101 T CB 1.547 70.511 68.868 0.160 0.000 1.013 101 T HN 0.381 nan 8.240 nan 0.000 0.465 102 L N 2.257 123.589 121.223 0.181 0.000 2.343 102 L HA 0.633 4.967 4.340 -0.010 0.000 0.278 102 L C 1.207 178.190 176.870 0.188 0.000 0.996 102 L CA -1.023 53.928 54.840 0.186 0.000 0.831 102 L CB 1.259 43.443 42.059 0.208 0.000 1.232 102 L HN 1.142 nan 8.230 nan 0.000 0.413 103 G N 2.250 111.166 108.800 0.195 0.000 2.379 103 G HA2 -0.230 3.724 3.960 -0.010 0.000 0.297 103 G HA3 -0.230 3.724 3.960 -0.010 0.000 0.297 103 G C 0.564 175.553 174.900 0.148 0.000 1.004 103 G CA 0.272 45.500 45.100 0.213 0.000 0.921 103 G HN 0.970 nan 8.290 nan 0.000 0.511 104 G N -0.842 108.024 108.800 0.110 0.000 2.442 104 G HA2 0.619 4.573 3.960 -0.010 0.000 0.249 104 G HA3 0.619 4.573 3.960 -0.010 0.000 0.249 104 G C 0.719 175.630 174.900 0.019 0.000 1.263 104 G CA 0.385 45.521 45.100 0.061 0.000 0.846 104 G HN 1.544 nan 8.290 nan 0.000 0.555 105 A N 2.818 125.637 122.820 -0.002 0.000 3.117 105 A HA 0.192 4.506 4.320 -0.010 0.000 0.255 105 A C 1.672 179.238 177.584 -0.030 0.000 1.583 105 A CA -0.504 51.516 52.037 -0.028 0.000 1.234 105 A CB -0.476 18.500 19.000 -0.039 0.000 1.076 105 A HN 0.624 nan 8.150 nan 0.000 0.653 106 N N 1.246 119.927 118.700 -0.033 0.000 2.094 106 N HA -0.192 4.542 4.740 -0.010 0.000 0.191 106 N C 1.401 176.881 175.510 -0.049 0.000 1.023 106 N CA 1.342 54.373 53.050 -0.031 0.000 0.857 106 N CB -0.221 38.239 38.487 -0.044 0.000 1.013 106 N HN 0.634 nan 8.380 nan 0.000 0.426 107 R N 0.678 121.121 120.500 -0.095 0.000 2.357 107 R HA 0.101 4.435 4.340 -0.010 0.000 0.202 107 R C 1.514 177.796 176.300 -0.029 0.000 1.047 107 R CA 0.174 56.219 56.100 -0.091 0.000 1.034 107 R CB -0.115 30.074 30.300 -0.185 0.000 0.875 107 R HN 0.281 nan 8.270 nan 0.000 0.473 108 L N -0.613 120.599 121.223 -0.019 0.000 2.552 108 L HA -0.021 4.313 4.340 -0.010 0.000 0.227 108 L C 1.253 178.129 176.870 0.009 0.000 1.146 108 L CA 0.973 55.806 54.840 -0.012 0.000 0.858 108 L CB -0.126 41.913 42.059 -0.034 0.000 0.969 108 L HN 0.159 nan 8.230 nan 0.000 0.451 109 T N -2.460 112.120 114.554 0.044 0.000 3.114 109 T HA 0.069 4.413 4.350 -0.010 0.000 0.240 109 T C 0.739 175.536 174.700 0.162 0.000 0.983 109 T CA 0.532 62.712 62.100 0.133 0.000 1.151 109 T CB 0.822 69.802 68.868 0.188 0.000 0.974 109 T HN 0.207 nan 8.240 nan 0.000 0.442 110 T N 1.098 115.699 114.554 0.078 0.000 2.802 110 T HA 0.343 4.687 4.350 -0.010 0.000 0.311 110 T C -1.295 173.381 174.700 -0.040 0.000 1.405 110 T CA -0.431 61.694 62.100 0.041 0.000 1.016 110 T CB 1.790 70.677 68.868 0.031 0.000 1.352 110 T HN 0.162 nan 8.240 nan 0.000 0.498 111 D N 0.924 121.291 120.400 -0.056 0.000 2.398 111 D HA 0.217 4.851 4.640 -0.010 0.000 0.210 111 D C 0.083 176.315 176.300 -0.114 0.000 1.094 111 D CA -0.047 53.893 54.000 -0.101 0.000 0.839 111 D CB 0.433 41.182 40.800 -0.085 0.000 0.963 111 D HN 0.387 nan 8.370 nan 0.000 0.506 112 K N 0.428 120.758 120.400 -0.116 0.000 2.316 112 K HA 0.635 4.949 4.320 -0.010 0.000 0.251 112 K C -0.806 175.657 176.600 -0.228 0.000 0.934 112 K CA -0.994 55.209 56.287 -0.139 0.000 0.802 112 K CB 2.625 35.067 32.500 -0.097 0.000 1.171 112 K HN -0.008 nan 8.250 nan 0.000 0.426 113 A N 4.040 126.678 122.820 -0.303 0.000 2.476 113 A HA 0.202 4.517 4.320 -0.010 0.000 0.275 113 A C -2.261 175.092 177.584 -0.385 0.000 1.133 113 A CA -0.971 50.702 52.037 -0.606 0.000 0.797 113 A CB -0.684 17.966 19.000 -0.583 0.000 1.081 113 A HN 0.313 nan 8.150 nan 0.000 0.510 114 P HA 0.102 nan 4.420 nan 0.000 0.261 114 P C -1.986 175.358 177.300 0.073 0.000 1.203 114 P CA -0.809 62.230 63.100 -0.100 0.000 0.767 114 P CB 0.481 32.135 31.700 -0.077 0.000 0.785 115 P HA -0.058 nan 4.420 nan 0.000 0.218 115 P C 0.669 177.997 177.300 0.046 0.000 1.149 115 P CA 1.393 64.531 63.100 0.062 0.000 0.817 115 P CB -0.116 31.592 31.700 0.013 0.000 0.785 116 G N -1.614 107.187 108.800 0.002 0.000 2.582 116 G HA2 -0.110 3.844 3.960 -0.010 0.000 0.222 116 G HA3 -0.110 3.844 3.960 -0.010 0.000 0.222 116 G C 0.476 175.350 174.900 -0.044 0.000 1.311 116 G CA 0.102 45.184 45.100 -0.030 0.000 0.915 116 G HN 0.194 nan 8.290 nan 0.000 0.528 117 T N -2.960 111.563 114.554 -0.050 0.000 3.043 117 T HA 0.340 4.684 4.350 -0.010 0.000 0.272 117 T C 0.340 175.021 174.700 -0.032 0.000 0.990 117 T CA 1.048 63.122 62.100 -0.045 0.000 0.897 117 T CB 0.564 69.398 68.868 -0.056 0.000 1.111 117 T HN 0.686 nan 8.240 nan 0.000 0.529 118 D N 3.264 123.648 120.400 -0.027 0.000 2.344 118 D HA 0.225 4.859 4.640 -0.010 0.000 0.253 118 D C -1.598 174.694 176.300 -0.014 0.000 1.255 118 D CA -2.174 51.815 54.000 -0.019 0.000 0.894 118 D CB 1.745 42.534 40.800 -0.017 0.000 1.067 118 D HN 0.042 nan 8.370 nan 0.000 0.492 119 P HA -0.089 nan 4.420 nan 0.000 0.219 119 P C 0.653 177.950 177.300 -0.006 0.000 1.146 119 P CA 0.809 63.903 63.100 -0.009 0.000 0.808 119 P CB 0.322 32.017 31.700 -0.009 0.000 0.779 120 N N -1.294 117.402 118.700 -0.006 0.000 2.392 120 N HA -0.018 4.716 4.740 -0.010 0.000 0.177 120 N C 0.651 176.160 175.510 -0.002 0.000 1.066 120 N CA 0.501 53.548 53.050 -0.004 0.000 0.895 120 N CB 0.350 38.834 38.487 -0.005 0.000 0.988 120 N HN 0.305 nan 8.380 nan 0.000 0.457 121 Q N 1.014 120.812 119.800 -0.003 0.000 2.296 121 Q HA 0.195 4.529 4.340 -0.010 0.000 0.254 121 Q C -1.464 174.536 176.000 0.001 0.000 0.936 121 Q CA -0.478 55.325 55.803 -0.001 0.000 0.834 121 Q CB 1.499 30.235 28.738 -0.004 0.000 1.340 121 Q HN -0.048 nan 8.270 nan 0.000 0.428 122 K N 3.149 123.555 120.400 0.010 0.000 2.202 122 K HA 0.374 4.688 4.320 -0.010 0.000 0.264 122 K C 0.112 176.723 176.600 0.019 0.000 1.010 122 K CA -0.324 55.978 56.287 0.024 0.000 0.940 122 K CB 0.947 33.472 32.500 0.041 0.000 0.983 122 K HN 0.512 nan 8.250 nan 0.000 0.475 123 I N 3.127 123.716 120.570 0.031 0.000 2.556 123 I HA 0.016 4.180 4.170 -0.010 0.000 0.284 123 I C 0.018 176.094 176.117 -0.068 0.000 1.114 123 I CA -0.153 61.112 61.300 -0.058 0.000 1.418 123 I CB 0.197 38.153 38.000 -0.073 0.000 1.394 123 I HN 0.255 nan 8.210 nan 0.000 0.552 124 L N 7.138 128.250 121.223 -0.184 0.000 2.307 124 L HA 0.422 4.756 4.340 -0.010 0.000 0.282 124 L C -1.045 175.658 176.870 -0.279 0.000 1.051 124 L CA -0.612 54.175 54.840 -0.089 0.000 0.804 124 L CB 0.814 42.856 42.059 -0.028 0.000 1.197 124 L HN 0.408 nan 8.230 nan 0.000 0.431 125 Y N 0.389 120.708 120.300 0.032 0.000 2.409 125 Y HA 0.479 5.024 4.550 -0.009 0.000 0.343 125 Y C 0.051 175.977 175.900 0.043 0.000 0.973 125 Y CA -0.790 57.333 58.100 0.038 0.000 1.064 125 Y CB 2.434 40.913 38.460 0.032 0.000 1.207 125 Y HN 0.361 nan 8.280 nan 0.000 0.452 126 T N 1.777 116.443 114.554 0.187 0.000 2.847 126 T HA 0.306 4.650 4.350 -0.010 0.000 0.291 126 T C -0.786 174.005 174.700 0.153 0.000 0.998 126 T CA -0.801 61.381 62.100 0.136 0.000 0.967 126 T CB 1.067 69.983 68.868 0.081 0.000 0.954 126 T HN 0.497 nan 8.240 nan 0.000 0.441 127 S N 4.207 120.007 115.700 0.167 0.000 2.448 127 S HA 0.623 5.087 4.470 -0.010 0.000 0.320 127 S C -0.243 174.485 174.600 0.212 0.000 1.071 127 S CA -0.728 57.598 58.200 0.209 0.000 1.113 127 S CB -0.212 63.126 63.200 0.230 0.000 0.972 127 S HN 0.566 nan 8.310 nan 0.000 0.465 128 I N 6.303 126.961 120.570 0.147 0.000 2.392 128 I HA 0.533 4.697 4.170 -0.010 0.000 0.295 128 I C -0.864 175.314 176.117 0.102 0.000 0.985 128 I CA -0.995 60.299 61.300 -0.011 0.000 1.221 128 I CB 1.218 39.202 38.000 -0.026 0.000 1.366 128 I HN 0.712 nan 8.210 nan 0.000 0.467 129 Y N 2.414 122.720 120.300 0.010 0.000 2.581 129 Y HA 0.635 5.179 4.550 -0.010 0.000 0.337 129 Y C -0.680 175.222 175.900 0.003 0.000 1.108 129 Y CA -1.207 56.909 58.100 0.026 0.000 1.033 129 Y CB 1.263 39.745 38.460 0.037 0.000 1.318 129 Y HN 0.413 nan 8.280 nan 0.000 0.459 130 S N 0.654 116.445 115.700 0.152 0.000 2.475 130 S HA 0.343 4.807 4.470 -0.010 0.000 0.298 130 S C 0.844 175.552 174.600 0.180 0.000 1.119 130 S CA -0.044 58.207 58.200 0.085 0.000 1.085 130 S CB 0.967 64.210 63.200 0.071 0.000 1.028 130 S HN 1.029 nan 8.310 nan 0.000 0.489 131 S N 2.734 118.553 115.700 0.200 0.000 2.474 131 S HA -0.040 4.424 4.470 -0.010 0.000 0.235 131 S C 0.553 175.251 174.600 0.163 0.000 0.997 131 S CA 0.767 59.106 58.200 0.233 0.000 0.949 131 S CB -0.237 63.162 63.200 0.332 0.000 0.766 131 S HN 0.777 nan 8.310 nan 0.000 0.517 132 D N 1.656 122.143 120.400 0.145 0.000 2.325 132 D HA 0.129 4.763 4.640 -0.010 0.000 0.225 132 D C -0.302 176.057 176.300 0.098 0.000 1.096 132 D CA 0.111 54.172 54.000 0.102 0.000 0.844 132 D CB -0.135 40.718 40.800 0.087 0.000 0.925 132 D HN 0.410 nan 8.370 nan 0.000 0.513 133 D N 1.209 121.682 120.400 0.121 0.000 2.339 133 D HA 0.001 4.635 4.640 -0.010 0.000 0.256 133 D C 1.110 177.458 176.300 0.080 0.000 1.214 133 D CA -0.182 53.898 54.000 0.133 0.000 0.877 133 D CB 0.928 41.837 40.800 0.182 0.000 1.111 133 D HN -0.172 nan 8.370 nan 0.000 0.478 134 M N 4.055 123.691 119.600 0.059 0.000 2.502 134 M HA 0.011 4.485 4.480 -0.010 0.000 0.243 134 M C 1.177 177.460 176.300 -0.028 0.000 1.130 134 M CA 0.073 55.385 55.300 0.020 0.000 1.055 134 M CB -0.041 32.572 32.600 0.022 0.000 1.457 134 M HN 0.464 nan 8.290 nan 0.000 0.488 135 I N -0.774 119.745 120.570 -0.085 0.000 2.729 135 I HA 0.112 4.276 4.170 -0.010 0.000 0.256 135 I C 0.772 176.745 176.117 -0.239 0.000 1.115 135 I CA 0.669 61.836 61.300 -0.222 0.000 1.446 135 I CB -0.417 37.296 38.000 -0.478 0.000 1.176 135 I HN -0.150 nan 8.210 nan 0.000 0.446 136 V N 3.428 123.200 119.914 -0.237 0.000 2.357 136 V HA 0.314 4.428 4.120 -0.010 0.000 0.284 136 V C 0.343 176.424 176.094 -0.021 0.000 1.018 136 V CA -0.504 61.721 62.300 -0.125 0.000 0.841 136 V CB 1.355 33.114 31.823 -0.107 0.000 0.991 136 V HN 0.173 nan 8.190 nan 0.000 0.437 137 M N 3.432 123.029 119.600 -0.004 0.000 2.251 137 M HA 0.072 4.546 4.480 -0.010 0.000 0.343 137 M C 1.421 177.726 176.300 0.009 0.000 1.245 137 M CA 0.602 55.921 55.300 0.032 0.000 1.061 137 M CB -0.056 32.588 32.600 0.073 0.000 1.723 137 M HN 0.630 nan 8.290 nan 0.000 0.449 138 N N 1.077 119.777 118.700 -0.000 0.000 2.272 138 N HA -0.217 4.517 4.740 -0.010 0.000 0.185 138 N C 1.527 176.887 175.510 -0.250 0.000 1.014 138 N CA 0.908 53.855 53.050 -0.171 0.000 0.870 138 N CB -0.136 38.308 38.487 -0.072 0.000 0.975 138 N HN 0.631 nan 8.380 nan 0.000 0.433 139 Y N 1.948 122.146 120.300 -0.169 0.000 2.151 139 Y HA -0.203 4.341 4.550 -0.010 0.000 0.284 139 Y C 1.868 177.680 175.900 -0.146 0.000 1.166 139 Y CA 1.410 59.425 58.100 -0.142 0.000 1.163 139 Y CB -0.257 38.154 38.460 -0.082 0.000 0.974 139 Y HN 0.012 nan 8.280 nan 0.000 0.511 140 L N -0.845 120.261 121.223 -0.194 0.000 2.217 140 L HA -0.168 4.166 4.340 -0.010 0.000 0.211 140 L C 2.456 179.174 176.870 -0.253 0.000 1.107 140 L CA 1.196 55.891 54.840 -0.241 0.000 0.783 140 L CB -0.554 41.474 42.059 -0.053 0.000 0.919 140 L HN 0.150 nan 8.230 nan 0.000 0.442 141 S N -0.794 114.747 115.700 -0.266 0.000 2.387 141 S HA -0.003 4.461 4.470 -0.010 0.000 0.226 141 S C 0.879 175.305 174.600 -0.289 0.000 1.026 141 S CA 0.402 58.457 58.200 -0.242 0.000 0.972 141 S CB -0.115 62.929 63.200 -0.261 0.000 0.814 141 S HN 0.317 nan 8.310 nan 0.000 0.477 142 R N 1.297 121.528 120.500 -0.449 0.000 2.480 142 R HA 0.175 4.509 4.340 -0.010 0.000 0.303 142 R C -0.739 175.436 176.300 -0.209 0.000 0.985 142 R CA 0.365 56.282 56.100 -0.304 0.000 1.051 142 R CB 0.044 30.163 30.300 -0.302 0.000 0.935 142 R HN 0.281 nan 8.270 nan 0.000 0.410 143 L N 3.420 124.574 121.223 -0.115 0.000 2.313 143 L HA 0.224 4.558 4.340 -0.010 0.000 0.283 143 L C -0.487 176.324 176.870 -0.097 0.000 1.013 143 L CA -0.988 53.776 54.840 -0.127 0.000 0.816 143 L CB 1.892 43.866 42.059 -0.141 0.000 1.236 143 L HN 0.504 nan 8.230 nan 0.000 0.419 144 D N 3.082 123.419 120.400 -0.105 0.000 2.412 144 D HA 0.271 4.905 4.640 -0.010 0.000 0.257 144 D C 1.051 177.310 176.300 -0.067 0.000 1.217 144 D CA 1.228 55.187 54.000 -0.070 0.000 0.897 144 D CB 1.277 42.039 40.800 -0.063 0.000 1.132 144 D HN 0.850 nan 8.370 nan 0.000 0.493 145 G N 1.322 110.104 108.800 -0.031 0.000 2.213 145 G HA2 -0.155 3.799 3.960 -0.010 0.000 0.236 145 G HA3 -0.155 3.799 3.960 -0.010 0.000 0.236 145 G C 0.502 175.410 174.900 0.013 0.000 0.991 145 G CA 0.168 45.260 45.100 -0.014 0.000 0.629 145 G HN 0.840 nan 8.290 nan 0.000 0.517 146 A N -0.113 122.711 122.820 0.006 0.000 2.252 146 A HA 0.803 5.117 4.320 -0.010 0.000 0.305 146 A C 0.663 178.299 177.584 0.087 0.000 1.097 146 A CA 0.271 52.351 52.037 0.072 0.000 0.849 146 A CB 0.501 19.537 19.000 0.059 0.000 1.142 146 A HN 0.767 nan 8.150 nan 0.000 0.499 147 R N 1.796 122.363 120.500 0.113 0.000 2.272 147 R HA 0.093 4.427 4.340 -0.010 0.000 0.334 147 R C -1.102 175.261 176.300 0.105 0.000 1.117 147 R CA -0.245 55.910 56.100 0.090 0.000 0.966 147 R CB -0.238 30.109 30.300 0.078 0.000 1.049 147 R HN 0.699 nan 8.270 nan 0.000 0.477 148 N N 4.067 122.838 118.700 0.118 0.000 2.420 148 N HA 0.138 4.872 4.740 -0.010 0.000 0.249 148 N C -1.107 174.454 175.510 0.086 0.000 1.033 148 N CA -0.166 53.007 53.050 0.205 0.000 0.944 148 N CB 2.023 40.669 38.487 0.266 0.000 1.113 148 N HN 0.238 nan 8.380 nan 0.000 0.502 149 V N 2.579 122.440 119.914 -0.087 0.000 2.350 149 V HA 0.244 4.358 4.120 -0.010 0.000 0.285 149 V C 0.224 175.886 176.094 -0.721 0.000 1.014 149 V CA -0.786 61.351 62.300 -0.272 0.000 0.831 149 V CB 1.712 33.434 31.823 -0.167 0.000 1.000 149 V HN 0.551 nan 8.190 nan 0.000 0.433 150 Q N 5.021 124.416 119.800 -0.675 0.000 2.241 150 Q HA 0.739 5.073 4.340 -0.010 0.000 0.254 150 Q C -0.702 174.967 176.000 -0.552 0.000 0.917 150 Q CA -0.481 54.849 55.803 -0.789 0.000 0.919 150 Q CB 1.808 30.349 28.738 -0.327 0.000 1.237 150 Q HN 0.880 nan 8.270 nan 0.000 0.434 151 I N -0.972 119.268 120.570 -0.552 0.000 3.445 151 I HA 0.626 4.790 4.170 -0.010 0.000 0.303 151 I C -0.932 174.766 176.117 -0.699 0.000 1.129 151 I CA -1.099 59.852 61.300 -0.581 0.000 0.989 151 I CB 2.274 40.092 38.000 -0.302 0.000 1.314 151 I HN 0.586 nan 8.210 nan 0.000 0.488 152 H N -0.346 118.703 119.070 -0.036 0.000 2.946 152 H HA 0.457 5.007 4.556 -0.010 0.000 0.365 152 H C 0.351 175.669 175.328 -0.016 0.000 1.197 152 H CA -0.317 55.723 56.048 -0.013 0.000 1.131 152 H CB 1.812 31.570 29.762 -0.007 0.000 1.849 152 H HN 1.087 nan 8.280 nan 0.000 0.555 153 G N 0.327 109.207 108.800 0.133 0.000 2.148 153 G HA2 -0.252 3.702 3.960 -0.010 0.000 0.254 153 G HA3 -0.252 3.702 3.960 -0.010 0.000 0.254 153 G C -0.282 174.635 174.900 0.029 0.000 0.981 153 G CA 0.470 45.607 45.100 0.062 0.000 0.670 153 G HN 0.448 nan 8.290 nan 0.000 0.528 154 V N 0.287 120.219 119.914 0.030 0.000 2.495 154 V HA 0.810 4.924 4.120 -0.010 0.000 0.298 154 V C 1.004 177.125 176.094 0.045 0.000 1.031 154 V CA -0.258 62.050 62.300 0.013 0.000 0.871 154 V CB 1.664 33.476 31.823 -0.019 0.000 0.988 154 V HN 0.692 nan 8.190 nan 0.000 0.432 155 G N 0.386 109.213 108.800 0.045 0.000 2.537 155 G HA2 0.306 4.260 3.960 -0.010 0.000 0.273 155 G HA3 0.306 4.260 3.960 -0.010 0.000 0.273 155 G C 0.600 175.571 174.900 0.118 0.000 1.189 155 G CA -0.033 45.117 45.100 0.083 0.000 0.881 155 G HN 0.903 nan 8.290 nan 0.000 0.535 156 H N 0.603 119.718 119.070 0.074 0.000 2.289 156 H HA -0.140 4.410 4.556 -0.010 0.000 0.294 156 H C 2.440 177.881 175.328 0.188 0.000 1.095 156 H CA 2.408 58.528 56.048 0.120 0.000 1.256 156 H CB 0.147 29.964 29.762 0.091 0.000 1.359 156 H HN 0.268 nan 8.280 nan 0.000 0.487 157 M N -0.552 119.092 119.600 0.073 0.000 2.319 157 M HA 0.034 4.508 4.480 -0.010 0.000 0.265 157 M C 2.595 178.863 176.300 -0.054 0.000 1.068 157 M CA 1.123 56.411 55.300 -0.020 0.000 1.118 157 M CB -1.200 31.428 32.600 0.047 0.000 1.395 157 M HN 0.502 nan 8.290 nan 0.000 0.435 158 G N 0.449 109.247 108.800 -0.004 0.000 2.462 158 G HA2 -0.170 3.784 3.960 -0.010 0.000 0.220 158 G HA3 -0.170 3.784 3.960 -0.010 0.000 0.220 158 G C 1.646 176.516 174.900 -0.050 0.000 1.121 158 G CA 0.419 45.518 45.100 -0.001 0.000 0.758 158 G HN 0.419 nan 8.290 nan 0.000 0.559 159 L N -0.139 121.032 121.223 -0.087 0.000 2.137 159 L HA -0.119 4.215 4.340 -0.010 0.000 0.213 159 L C 2.676 179.429 176.870 -0.194 0.000 1.085 159 L CA 0.684 55.455 54.840 -0.115 0.000 0.760 159 L CB -0.367 41.658 42.059 -0.057 0.000 0.893 159 L HN 0.213 nan 8.230 nan 0.000 0.434 160 L N -1.944 119.092 121.223 -0.313 0.000 2.456 160 L HA -0.166 4.168 4.340 -0.010 0.000 0.224 160 L C 1.053 177.593 176.870 -0.550 0.000 1.148 160 L CA 0.916 55.458 54.840 -0.497 0.000 0.825 160 L CB -0.150 41.469 42.059 -0.732 0.000 0.937 160 L HN 0.267 nan 8.230 nan 0.000 0.450 161 Y N -2.246 117.959 120.300 -0.160 0.000 2.717 161 Y HA 0.200 4.745 4.550 -0.010 0.000 0.250 161 Y C 1.040 176.608 175.900 -0.553 0.000 1.149 161 Y CA -0.504 57.466 58.100 -0.218 0.000 1.211 161 Y CB 0.643 39.027 38.460 -0.127 0.000 1.289 161 Y HN -0.123 nan 8.280 nan 0.000 0.552 162 S N -0.234 115.194 115.700 -0.453 0.000 2.505 162 S HA 0.092 4.556 4.470 -0.010 0.000 0.276 162 S C 1.578 175.700 174.600 -0.797 0.000 1.274 162 S CA 0.220 58.144 58.200 -0.461 0.000 1.053 162 S CB 1.256 64.297 63.200 -0.265 0.000 0.919 162 S HN 0.376 nan 8.310 nan 0.000 0.490 163 S N 3.509 118.849 115.700 -0.600 0.000 2.359 163 S HA -0.192 4.272 4.470 -0.010 0.000 0.224 163 S C 2.021 176.409 174.600 -0.354 0.000 1.035 163 S CA 2.006 59.890 58.200 -0.527 0.000 1.018 163 S CB -0.455 62.590 63.200 -0.257 0.000 0.876 163 S HN 0.926 nan 8.310 nan 0.000 0.448 164 Q N -0.044 119.609 119.800 -0.245 0.000 2.167 164 Q HA -0.021 4.313 4.340 -0.010 0.000 0.202 164 Q C 2.037 177.945 176.000 -0.153 0.000 0.970 164 Q CA 1.505 57.212 55.803 -0.160 0.000 0.855 164 Q CB -0.483 28.180 28.738 -0.126 0.000 0.911 164 Q HN 0.443 nan 8.270 nan 0.000 0.438 165 V N 0.586 120.384 119.914 -0.193 0.000 2.358 165 V HA -0.243 3.871 4.120 -0.010 0.000 0.246 165 V C 2.029 178.096 176.094 -0.044 0.000 1.047 165 V CA 1.532 63.763 62.300 -0.115 0.000 1.035 165 V CB -0.773 30.980 31.823 -0.116 0.000 0.658 165 V HN 0.335 nan 8.190 nan 0.000 0.452 166 Y N 1.023 121.115 120.300 -0.347 0.000 2.114 166 Y HA -0.222 4.323 4.550 -0.009 0.000 0.282 166 Y C 2.930 178.569 175.900 -0.434 0.000 1.165 166 Y CA 1.367 59.099 58.100 -0.613 0.000 1.148 166 Y CB -1.392 36.321 38.460 -1.246 0.000 0.972 166 Y HN 0.247 nan 8.280 nan 0.000 0.504 167 S N 0.126 115.751 115.700 -0.125 0.000 2.383 167 S HA -0.154 4.310 4.470 -0.010 0.000 0.229 167 S C 2.219 176.848 174.600 0.048 0.000 1.030 167 S CA 1.192 59.410 58.200 0.029 0.000 1.002 167 S CB -0.557 62.653 63.200 0.016 0.000 0.829 167 S HN 0.351 nan 8.310 nan 0.000 0.467 168 L N 0.644 121.868 121.223 0.001 0.000 2.109 168 L HA 0.014 4.348 4.340 -0.010 0.000 0.207 168 L C 2.174 179.056 176.870 0.020 0.000 1.086 168 L CA 0.887 55.731 54.840 0.006 0.000 0.760 168 L CB -0.497 41.546 42.059 -0.026 0.000 0.910 168 L HN 0.283 nan 8.230 nan 0.000 0.437 169 I N 0.145 120.720 120.570 0.009 0.000 2.226 169 I HA -0.319 3.845 4.170 -0.010 0.000 0.245 169 I C 2.730 178.832 176.117 -0.024 0.000 1.100 169 I CA 1.350 62.641 61.300 -0.014 0.000 1.374 169 I CB -0.259 37.713 38.000 -0.045 0.000 1.057 169 I HN 0.262 nan 8.210 nan 0.000 0.413 170 K N 1.215 121.637 120.400 0.036 0.000 2.063 170 K HA -0.235 4.079 4.320 -0.010 0.000 0.208 170 K C 1.938 178.628 176.600 0.150 0.000 1.048 170 K CA 1.700 58.028 56.287 0.067 0.000 0.928 170 K CB -0.031 32.609 32.500 0.234 0.000 0.713 170 K HN 0.330 nan 8.250 nan 0.000 0.442 171 E N -0.554 119.718 120.200 0.121 0.000 2.051 171 E HA -0.156 4.189 4.350 -0.010 0.000 0.192 171 E C 2.041 178.702 176.600 0.101 0.000 0.991 171 E CA 1.136 57.604 56.400 0.113 0.000 0.799 171 E CB -0.264 29.483 29.700 0.078 0.000 0.748 171 E HN 0.559 nan 8.360 nan 0.000 0.449 172 G N 1.576 110.419 108.800 0.071 0.000 2.491 172 G HA2 -0.269 3.686 3.960 -0.010 0.000 0.218 172 G HA3 -0.269 3.686 3.960 -0.010 0.000 0.218 172 G C 1.561 176.507 174.900 0.076 0.000 1.180 172 G CA 0.700 45.835 45.100 0.058 0.000 0.774 172 G HN 0.113 nan 8.290 nan 0.000 0.562 173 L N 0.453 121.728 121.223 0.087 0.000 2.265 173 L HA -0.012 4.322 4.340 -0.010 0.000 0.215 173 L C 1.577 178.609 176.870 0.268 0.000 1.117 173 L CA 0.499 55.436 54.840 0.162 0.000 0.782 173 L CB -0.273 41.863 42.059 0.128 0.000 0.914 173 L HN 0.134 nan 8.230 nan 0.000 0.441 174 N N 0.282 119.134 118.700 0.254 0.000 2.295 174 N HA 0.102 4.836 4.740 -0.010 0.000 0.221 174 N C 1.161 176.752 175.510 0.135 0.000 1.129 174 N CA 0.813 54.001 53.050 0.229 0.000 0.836 174 N CB 0.789 39.421 38.487 0.241 0.000 1.040 174 N HN 0.347 nan 8.380 nan 0.000 0.494 175 G N -0.380 108.485 108.800 0.108 0.000 2.143 175 G HA2 -0.249 3.705 3.960 -0.010 0.000 0.249 175 G HA3 -0.249 3.705 3.960 -0.010 0.000 0.249 175 G C 0.902 175.838 174.900 0.059 0.000 0.981 175 G CA 0.108 45.249 45.100 0.068 0.000 0.665 175 G HN 0.460 nan 8.290 nan 0.000 0.528 176 G N 0.243 109.084 108.800 0.068 0.000 3.210 176 G HA2 0.508 4.462 3.960 -0.010 0.000 0.220 176 G HA3 0.508 4.462 3.960 -0.010 0.000 0.220 176 G C 0.991 175.924 174.900 0.055 0.000 1.200 176 G CA 1.027 46.163 45.100 0.059 0.000 0.834 176 G HN 1.092 nan 8.290 nan 0.000 0.524 177 G N -1.060 107.771 108.800 0.052 0.000 2.508 177 G HA2 0.518 4.472 3.960 -0.010 0.000 0.278 177 G HA3 0.518 4.472 3.960 -0.010 0.000 0.278 177 G C -0.449 174.494 174.900 0.071 0.000 1.389 177 G CA -0.449 44.688 45.100 0.062 0.000 1.050 177 G HN 0.418 nan 8.290 nan 0.000 0.522 178 Q N -1.371 118.491 119.800 0.103 0.000 2.482 178 Q HA 0.404 4.738 4.340 -0.010 0.000 0.286 178 Q C -2.081 174.005 176.000 0.143 0.000 1.007 178 Q CA -0.877 54.985 55.803 0.099 0.000 0.801 178 Q CB 2.123 30.909 28.738 0.080 0.000 1.455 178 Q HN 0.517 nan 8.270 nan 0.000 0.398 179 N N 1.368 120.133 118.700 0.109 0.000 2.969 179 N HA 0.085 4.819 4.740 -0.010 0.000 0.230 179 N C -1.251 174.296 175.510 0.061 0.000 1.397 179 N CA 0.079 53.197 53.050 0.113 0.000 0.762 179 N CB 1.284 39.875 38.487 0.173 0.000 1.495 179 N HN 0.681 nan 8.380 nan 0.000 0.583 180 T N -1.133 113.444 114.554 0.039 0.000 3.332 180 T HA 0.356 4.700 4.350 -0.010 0.000 0.246 180 T C 0.260 174.966 174.700 0.011 0.000 0.943 180 T CA -0.351 61.763 62.100 0.024 0.000 0.922 180 T CB -0.193 68.688 68.868 0.021 0.000 1.086 180 T HN 0.178 nan 8.240 nan 0.000 0.590 181 N N 0.000 118.706 118.700 0.009 0.000 1.763 181 N HA 0.000 4.734 4.740 -0.010 0.000 0.220 181 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 181 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667