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 1bfk_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQTVPYGIPL IKADKVQAQG FKGANVKVAV LDTGIQASHP DLNVVGGASF DATA SEQUENCE VAGEAXYNTD GNGHGTHVAG TVAALDNTTG VLGVAPSVSL YAVKVLNSSG DATA SEQUENCE SGSYSGIVSG IEWATTNGMD VINMSLGGAS GSTAMKQAVD NAYARGVVVV DATA SEQUENCE AAAGNSGNSG STNTIGYPAK YDSVIAVGAV DSNSNRASFS SVGAELEVMA DATA SEQUENCE PGAGVYSTYP TNTYATLNGT SMASPHVAGA AALILSKHPN LSASQVRNRL DATA SEQUENCE SSTATYLGSS FYYGKGLINV EAAAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.566 177.584 -0.031 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 Q N 0.704 120.488 119.800 -0.026 0.000 2.278 2 Q HA 0.601 4.951 4.340 0.015 0.000 0.257 2 Q C -0.759 175.224 176.000 -0.028 0.000 0.928 2 Q CA -0.174 55.606 55.803 -0.039 0.000 0.932 2 Q CB 1.112 29.837 28.738 -0.022 0.000 1.221 2 Q HN 0.720 nan 8.270 nan 0.000 0.434 3 T N 2.647 117.180 114.554 -0.034 0.000 2.909 3 T HA 0.375 4.734 4.350 0.015 0.000 0.286 3 T C -0.714 174.001 174.700 0.025 0.000 1.002 3 T CA -0.497 61.608 62.100 0.008 0.000 1.074 3 T CB 1.177 70.080 68.868 0.058 0.000 0.984 3 T HN 0.427 nan 8.240 nan 0.000 0.495 4 V N 5.700 125.637 119.914 0.038 0.000 2.293 4 V HA 0.289 4.419 4.120 0.015 0.000 0.275 4 V C -2.131 174.005 176.094 0.070 0.000 1.021 4 V CA -1.890 60.435 62.300 0.042 0.000 0.815 4 V CB 0.752 32.596 31.823 0.035 0.000 1.025 4 V HN 0.746 nan 8.190 nan 0.000 0.448 5 P HA 0.001 nan 4.420 nan 0.000 0.266 5 P C 0.657 177.985 177.300 0.045 0.000 1.195 5 P CA -0.049 63.106 63.100 0.091 0.000 0.768 5 P CB 0.271 32.004 31.700 0.056 0.000 0.838 6 Y N 1.562 121.914 120.300 0.087 0.000 2.298 6 Y HA -0.177 4.379 4.550 0.010 0.000 0.287 6 Y C 2.097 178.042 175.900 0.075 0.000 1.164 6 Y CA 1.617 59.755 58.100 0.063 0.000 1.229 6 Y CB -1.605 36.881 38.460 0.043 0.000 0.977 6 Y HN 0.380 nan 8.280 nan 0.000 0.538 7 G N 1.821 110.179 108.800 -0.737 0.000 2.442 7 G HA2 -0.319 3.650 3.960 0.015 0.000 0.219 7 G HA3 -0.319 3.650 3.960 0.015 0.000 0.219 7 G C 1.605 176.471 174.900 -0.055 0.000 1.141 7 G CA 1.558 46.373 45.100 -0.475 0.000 0.763 7 G HN 0.734 nan 8.290 nan 0.000 0.554 8 I N 0.443 121.032 120.570 0.031 0.000 2.252 8 I HA 0.042 4.221 4.170 0.015 0.000 0.245 8 I C -0.334 175.815 176.117 0.054 0.000 1.102 8 I CA 0.980 62.319 61.300 0.065 0.000 1.385 8 I CB -0.860 37.166 38.000 0.044 0.000 1.064 8 I HN 0.040 nan 8.210 nan 0.000 0.414 9 P HA -0.079 nan 4.420 nan 0.000 0.218 9 P C 2.099 179.437 177.300 0.063 0.000 1.152 9 P CA 1.011 64.147 63.100 0.060 0.000 0.826 9 P CB -0.145 31.597 31.700 0.070 0.000 0.790 10 L N 0.481 121.749 121.223 0.074 0.000 2.081 10 L HA -0.130 4.220 4.340 0.015 0.000 0.212 10 L C 1.849 178.744 176.870 0.041 0.000 1.080 10 L CA 1.818 56.703 54.840 0.074 0.000 0.754 10 L CB -1.056 41.072 42.059 0.115 0.000 0.893 10 L HN -0.046 nan 8.230 nan 0.000 0.433 11 I N -4.723 115.864 120.570 0.028 0.000 3.861 11 I HA 0.194 4.374 4.170 0.015 0.000 0.329 11 I C 0.800 176.946 176.117 0.049 0.000 1.321 11 I CA -0.210 61.110 61.300 0.034 0.000 1.126 11 I CB -0.346 37.677 38.000 0.038 0.000 1.018 11 I HN 0.082 nan 8.210 nan 0.000 0.407 12 K N 1.009 121.439 120.400 0.050 0.000 3.071 12 K HA -0.221 4.108 4.320 0.015 0.000 0.265 12 K C 1.052 177.687 176.600 0.058 0.000 1.060 12 K CA 0.605 56.923 56.287 0.052 0.000 0.767 12 K CB -1.384 31.145 32.500 0.049 0.000 1.241 12 K HN 0.692 nan 8.250 nan 0.000 0.486 13 A N 0.382 123.239 122.820 0.061 0.000 2.067 13 A HA -0.134 4.195 4.320 0.015 0.000 0.217 13 A C 1.746 179.366 177.584 0.059 0.000 1.156 13 A CA 1.358 53.433 52.037 0.064 0.000 0.683 13 A CB -0.119 18.921 19.000 0.067 0.000 0.808 13 A HN 0.584 nan 8.150 nan 0.000 0.455 14 D N 0.248 120.680 120.400 0.052 0.000 2.162 14 D HA -0.140 4.509 4.640 0.015 0.000 0.203 14 D C 1.365 177.694 176.300 0.048 0.000 0.967 14 D CA 0.905 54.932 54.000 0.045 0.000 0.840 14 D CB -0.406 40.417 40.800 0.039 0.000 0.972 14 D HN 0.247 nan 8.370 nan 0.000 0.482 15 K N 0.754 121.186 120.400 0.053 0.000 2.097 15 K HA -0.021 4.308 4.320 0.015 0.000 0.206 15 K C 2.392 179.040 176.600 0.080 0.000 1.049 15 K CA 0.515 56.836 56.287 0.057 0.000 0.933 15 K CB -0.331 32.202 32.500 0.056 0.000 0.717 15 K HN 0.189 nan 8.250 nan 0.000 0.442 16 V N 1.636 121.608 119.914 0.098 0.000 2.302 16 V HA -0.192 3.938 4.120 0.015 0.000 0.243 16 V C 2.495 178.684 176.094 0.159 0.000 1.036 16 V CA 1.396 63.792 62.300 0.160 0.000 1.020 16 V CB -0.536 31.372 31.823 0.140 0.000 0.657 16 V HN 0.301 nan 8.190 nan 0.000 0.453 17 Q N -0.004 119.855 119.800 0.098 0.000 2.112 17 Q HA -0.267 4.082 4.340 0.015 0.000 0.206 17 Q C 2.403 178.408 176.000 0.008 0.000 0.987 17 Q CA 2.038 57.875 55.803 0.056 0.000 0.858 17 Q CB -0.455 28.306 28.738 0.039 0.000 0.905 17 Q HN 0.678 nan 8.270 nan 0.000 0.420 18 A N 0.666 123.496 122.820 0.017 0.000 1.940 18 A HA -0.263 4.066 4.320 0.015 0.000 0.219 18 A C 1.864 179.424 177.584 -0.040 0.000 1.176 18 A CA 1.602 53.635 52.037 -0.007 0.000 0.631 18 A CB -0.470 18.537 19.000 0.012 0.000 0.814 18 A HN 0.370 nan 8.150 nan 0.000 0.446 19 Q N -2.132 117.659 119.800 -0.016 0.000 2.364 19 Q HA 0.155 4.504 4.340 0.015 0.000 0.207 19 Q C 1.341 177.102 176.000 -0.398 0.000 0.970 19 Q CA 0.925 56.684 55.803 -0.073 0.000 0.888 19 Q CB -0.037 28.802 28.738 0.168 0.000 0.951 19 Q HN 0.912 nan 8.270 nan 0.000 0.469 20 G N -0.921 107.651 108.800 -0.380 0.000 2.255 20 G HA2 -0.196 3.773 3.960 0.015 0.000 0.196 20 G HA3 -0.196 3.773 3.960 0.015 0.000 0.196 20 G C -0.316 174.277 174.900 -0.511 0.000 0.998 20 G CA -0.506 44.294 45.100 -0.501 0.000 0.656 20 G HN 0.204 nan 8.290 nan 0.000 0.490 21 F N 1.871 121.812 119.950 -0.015 0.000 2.390 21 F HA 0.592 5.128 4.527 0.015 0.000 0.361 21 F C 1.211 177.006 175.800 -0.007 0.000 1.124 21 F CA -0.452 57.537 58.000 -0.018 0.000 1.149 21 F CB 1.400 40.379 39.000 -0.035 0.000 1.160 21 F HN -0.074 nan 8.300 nan 0.000 0.501 22 K N 1.691 122.168 120.400 0.127 0.000 2.438 22 K HA 0.340 4.669 4.320 0.015 0.000 0.205 22 K C 1.028 177.674 176.600 0.076 0.000 1.033 22 K CA 0.139 56.474 56.287 0.080 0.000 1.089 22 K CB 1.039 33.561 32.500 0.037 0.000 0.857 22 K HN 0.928 nan 8.250 nan 0.000 0.522 23 G N 1.597 110.455 108.800 0.097 0.000 2.136 23 G HA2 -0.295 3.674 3.960 0.015 0.000 0.242 23 G HA3 -0.295 3.674 3.960 0.015 0.000 0.242 23 G C 0.226 175.167 174.900 0.069 0.000 0.989 23 G CA 0.001 45.146 45.100 0.075 0.000 0.682 23 G HN 0.459 nan 8.290 nan 0.000 0.522 24 A N -0.483 122.379 122.820 0.070 0.000 2.498 24 A HA 0.604 4.933 4.320 0.015 0.000 0.239 24 A C 1.279 178.900 177.584 0.061 0.000 1.068 24 A CA 1.522 53.595 52.037 0.059 0.000 0.766 24 A CB -0.197 18.833 19.000 0.050 0.000 1.003 24 A HN 1.493 nan 8.150 nan 0.000 0.497 25 N N -0.954 117.782 118.700 0.061 0.000 2.967 25 N HA -0.166 4.583 4.740 0.015 0.000 0.212 25 N C -0.306 175.244 175.510 0.066 0.000 0.884 25 N CA 1.167 54.254 53.050 0.060 0.000 1.030 25 N CB -1.244 37.273 38.487 0.050 0.000 1.018 25 N HN 0.482 nan 8.380 nan 0.000 0.596 26 V N 1.419 121.375 119.914 0.070 0.000 2.530 26 V HA 0.197 4.326 4.120 0.015 0.000 0.282 26 V C 0.573 176.727 176.094 0.100 0.000 1.048 26 V CA 0.123 62.465 62.300 0.069 0.000 0.997 26 V CB 1.518 33.379 31.823 0.062 0.000 0.987 26 V HN 0.057 nan 8.190 nan 0.000 0.477 27 K N 3.848 124.301 120.400 0.087 0.000 2.264 27 K HA 0.549 4.878 4.320 0.015 0.000 0.277 27 K C -1.008 175.655 176.600 0.104 0.000 1.067 27 K CA -0.268 56.094 56.287 0.125 0.000 0.900 27 K CB 1.462 33.945 32.500 -0.028 0.000 1.124 27 K HN 0.498 nan 8.250 nan 0.000 0.469 28 V N 2.759 122.793 119.914 0.200 0.000 2.384 28 V HA 0.493 4.622 4.120 0.015 0.000 0.287 28 V C -0.286 175.950 176.094 0.237 0.000 1.020 28 V CA -1.008 61.390 62.300 0.163 0.000 0.850 28 V CB 1.418 33.316 31.823 0.126 0.000 0.987 28 V HN 0.823 nan 8.190 nan 0.000 0.436 29 A N 4.816 127.750 122.820 0.189 0.000 2.276 29 A HA 0.774 5.103 4.320 0.015 0.000 0.316 29 A C -0.554 177.131 177.584 0.168 0.000 1.229 29 A CA -0.485 51.697 52.037 0.241 0.000 0.851 29 A CB 1.220 20.380 19.000 0.267 0.000 1.165 29 A HN 0.653 nan 8.150 nan 0.000 0.513 30 V N 4.378 124.381 119.914 0.149 0.000 2.311 30 V HA 0.191 4.320 4.120 0.015 0.000 0.275 30 V C -0.608 175.543 176.094 0.096 0.000 1.022 30 V CA -0.301 62.059 62.300 0.101 0.000 0.830 30 V CB 0.853 32.718 31.823 0.070 0.000 1.012 30 V HN 0.721 nan 8.190 nan 0.000 0.452 31 L N 6.128 127.411 121.223 0.099 0.000 2.342 31 L HA 0.504 4.853 4.340 0.015 0.000 0.285 31 L C 0.308 177.235 176.870 0.094 0.000 1.095 31 L CA 1.002 55.899 54.840 0.095 0.000 0.843 31 L CB -0.034 42.084 42.059 0.097 0.000 1.201 31 L HN 0.688 nan 8.230 nan 0.000 0.445 32 D N -0.152 120.301 120.400 0.089 0.000 3.650 32 D HA 0.143 4.792 4.640 0.015 0.000 0.341 32 D C 0.299 176.648 176.300 0.082 0.000 1.479 32 D CA 0.213 54.278 54.000 0.109 0.000 0.963 32 D CB 1.586 42.463 40.800 0.128 0.000 1.449 32 D HN 0.311 nan 8.370 nan 0.000 0.601 33 T N -0.588 114.022 114.554 0.092 0.000 3.380 33 T HA 0.496 4.855 4.350 0.015 0.000 0.250 33 T C 0.953 175.664 174.700 0.018 0.000 1.082 33 T CA 0.738 62.865 62.100 0.044 0.000 0.968 33 T CB -0.399 68.494 68.868 0.041 0.000 1.027 33 T HN 0.816 nan 8.240 nan 0.000 0.575 34 G N 0.838 109.655 108.800 0.027 0.000 2.685 34 G HA2 0.009 3.978 3.960 0.015 0.000 0.387 34 G HA3 0.009 3.978 3.960 0.015 0.000 0.387 34 G C -1.006 173.890 174.900 -0.007 0.000 1.324 34 G CA -0.586 44.522 45.100 0.012 0.000 0.878 34 G HN 0.622 nan 8.290 nan 0.000 0.527 35 I N -0.236 120.320 120.570 -0.024 0.000 2.686 35 I HA 0.307 4.487 4.170 0.015 0.000 0.295 35 I C 0.363 176.435 176.117 -0.075 0.000 1.114 35 I CA -0.688 60.585 61.300 -0.046 0.000 1.038 35 I CB 2.239 40.227 38.000 -0.021 0.000 1.238 35 I HN 0.613 nan 8.210 nan 0.000 0.420 36 Q N 4.401 124.154 119.800 -0.078 0.000 2.613 36 Q HA 0.164 4.513 4.340 0.015 0.000 0.228 36 Q C 0.945 176.922 176.000 -0.038 0.000 1.318 36 Q CA -0.026 55.736 55.803 -0.067 0.000 0.907 36 Q CB 0.849 29.562 28.738 -0.041 0.000 1.593 36 Q HN 0.906 nan 8.270 nan 0.000 0.559 37 A N 2.393 125.169 122.820 -0.073 0.000 1.986 37 A HA -0.191 4.138 4.320 0.015 0.000 0.220 37 A C 1.845 179.409 177.584 -0.033 0.000 1.171 37 A CA 1.911 53.913 52.037 -0.059 0.000 0.640 37 A CB -0.237 18.697 19.000 -0.110 0.000 0.811 37 A HN 0.731 nan 8.150 nan 0.000 0.451 38 S N -0.937 114.736 115.700 -0.046 0.000 2.701 38 S HA 0.012 4.491 4.470 0.015 0.000 0.220 38 S C 0.596 175.177 174.600 -0.031 0.000 0.954 38 S CA -0.316 57.858 58.200 -0.044 0.000 0.936 38 S CB -0.618 62.541 63.200 -0.069 0.000 0.777 38 S HN 0.593 nan 8.310 nan 0.000 0.518 39 H N 3.733 122.751 119.070 -0.087 0.000 2.803 39 H HA 0.172 4.737 4.556 0.015 0.000 0.330 39 H C -1.545 173.748 175.328 -0.059 0.000 1.057 39 H CA -1.379 54.611 56.048 -0.096 0.000 1.458 39 H CB 1.430 31.116 29.762 -0.127 0.000 1.470 39 H HN 0.104 nan 8.280 nan 0.000 0.560 40 P HA -0.146 nan 4.420 nan 0.000 0.218 40 P C 0.741 178.154 177.300 0.187 0.000 1.148 40 P CA 1.147 64.279 63.100 0.053 0.000 0.822 40 P CB 0.468 32.154 31.700 -0.023 0.000 0.784 41 D N -1.213 119.437 120.400 0.416 0.000 2.328 41 D HA 0.185 4.834 4.640 0.015 0.000 0.221 41 D C 0.423 176.784 176.300 0.101 0.000 1.072 41 D CA 0.098 54.251 54.000 0.256 0.000 0.850 41 D CB -0.152 40.856 40.800 0.347 0.000 0.922 41 D HN 0.124 nan 8.370 nan 0.000 0.516 42 L N -0.140 121.138 121.223 0.092 0.000 2.323 42 L HA 0.469 4.818 4.340 0.015 0.000 0.265 42 L C -0.395 176.483 176.870 0.013 0.000 1.012 42 L CA -0.944 53.897 54.840 0.001 0.000 0.820 42 L CB 1.898 43.923 42.059 -0.056 0.000 1.334 42 L HN -0.292 nan 8.230 nan 0.000 0.427 43 N N 1.085 119.779 118.700 -0.009 0.000 2.707 43 N HA 0.263 5.012 4.740 0.015 0.000 0.249 43 N C -1.456 174.032 175.510 -0.037 0.000 1.299 43 N CA -0.270 52.771 53.050 -0.014 0.000 0.769 43 N CB 0.999 39.480 38.487 -0.010 0.000 1.236 43 N HN 0.188 nan 8.380 nan 0.000 0.524 44 V N 2.200 122.093 119.914 -0.035 0.000 2.455 44 V HA 0.095 4.225 4.120 0.015 0.000 0.273 44 V C 1.644 177.687 176.094 -0.086 0.000 1.045 44 V CA -0.426 61.843 62.300 -0.053 0.000 0.976 44 V CB 1.063 32.892 31.823 0.010 0.000 0.993 44 V HN 0.482 nan 8.190 nan 0.000 0.475 45 V N 1.847 121.623 119.914 -0.230 0.000 3.647 45 V HA 0.745 4.874 4.120 0.015 0.000 0.279 45 V C 0.750 176.691 176.094 -0.255 0.000 1.314 45 V CA 0.889 63.041 62.300 -0.246 0.000 1.125 45 V CB -0.498 31.145 31.823 -0.300 0.000 0.907 45 V HN 1.199 nan 8.190 nan 0.000 0.434 46 G N -1.891 106.769 108.800 -0.234 0.000 2.343 46 G HA2 0.597 4.566 3.960 0.015 0.000 0.289 46 G HA3 0.597 4.566 3.960 0.015 0.000 0.289 46 G C -0.310 174.446 174.900 -0.240 0.000 1.295 46 G CA -0.002 45.031 45.100 -0.113 0.000 0.869 46 G HN 1.659 nan 8.290 nan 0.000 0.522 47 G N -1.779 106.725 108.800 -0.494 0.000 2.339 47 G HA2 0.725 4.694 3.960 0.015 0.000 0.275 47 G HA3 0.725 4.694 3.960 0.015 0.000 0.275 47 G C -0.650 173.442 174.900 -1.347 0.000 1.323 47 G CA 1.185 45.791 45.100 -0.824 0.000 0.927 47 G HN 2.662 nan 8.290 nan 0.000 0.486 48 A N -1.357 120.699 122.820 -1.274 0.000 2.608 48 A HA 0.956 5.285 4.320 0.015 0.000 0.292 48 A C -0.519 176.605 177.584 -0.766 0.000 1.066 48 A CA 0.626 52.042 52.037 -1.035 0.000 0.676 48 A CB 1.310 19.504 19.000 -1.343 0.000 1.277 48 A HN 2.212 nan 8.150 nan 0.000 0.413 49 S N -0.254 115.052 115.700 -0.656 0.000 2.473 49 S HA 0.746 5.225 4.470 0.015 0.000 0.307 49 S C -1.067 173.128 174.600 -0.674 0.000 1.094 49 S CA -0.367 57.561 58.200 -0.452 0.000 1.070 49 S CB 0.268 63.374 63.200 -0.157 0.000 1.019 49 S HN 0.682 nan 8.310 nan 0.000 0.480 50 F N 3.256 123.167 119.950 -0.064 0.000 2.735 50 F HA 0.383 4.918 4.527 0.014 0.000 0.304 50 F C -0.117 175.668 175.800 -0.025 0.000 1.119 50 F CA -0.347 57.629 58.000 -0.041 0.000 1.280 50 F CB 0.962 39.939 39.000 -0.040 0.000 0.994 50 F HN 0.281 nan 8.300 nan 0.000 0.520 51 V N 1.318 121.268 119.914 0.060 0.000 2.357 51 V HA 0.626 4.755 4.120 0.015 0.000 0.284 51 V C 0.469 176.567 176.094 0.007 0.000 1.018 51 V CA -1.463 60.858 62.300 0.036 0.000 0.841 51 V CB 0.943 32.775 31.823 0.015 0.000 0.991 51 V HN 0.248 nan 8.190 nan 0.000 0.437 52 A N 4.008 126.837 122.820 0.015 0.000 2.567 52 A HA 0.457 4.786 4.320 0.015 0.000 0.240 52 A C 1.566 179.144 177.584 -0.010 0.000 1.053 52 A CA 0.845 52.884 52.037 0.004 0.000 0.755 52 A CB -0.510 18.496 19.000 0.009 0.000 0.978 52 A HN 2.258 nan 8.150 nan 0.000 0.507 53 G N 1.607 110.397 108.800 -0.017 0.000 2.155 53 G HA2 -0.208 3.761 3.960 0.015 0.000 0.257 53 G HA3 -0.208 3.761 3.960 0.015 0.000 0.257 53 G C -0.061 174.819 174.900 -0.033 0.000 0.983 53 G CA 0.697 45.783 45.100 -0.023 0.000 0.676 53 G HN 0.922 nan 8.290 nan 0.000 0.528 54 E N -0.229 119.948 120.200 -0.039 0.000 2.256 54 E HA 0.641 5.000 4.350 0.015 0.000 0.268 54 E C 0.396 176.958 176.600 -0.064 0.000 0.877 54 E CA -0.204 56.166 56.400 -0.050 0.000 0.757 54 E CB 1.895 31.569 29.700 -0.042 0.000 1.183 54 E HN 0.510 nan 8.360 nan 0.000 0.418 58 N N 2.298 120.458 118.700 -0.900 0.000 2.375 58 N HA 0.231 4.980 4.740 0.015 0.000 0.220 58 N C -0.345 174.982 175.510 -0.304 0.000 1.170 58 N CA 0.636 53.316 53.050 -0.618 0.000 0.833 58 N CB 0.301 38.316 38.487 -0.787 0.000 1.069 58 N HN 0.429 nan 8.380 nan 0.000 0.479 59 T N -2.809 111.615 114.554 -0.216 0.000 2.933 59 T HA 0.233 4.592 4.350 0.015 0.000 0.305 59 T C -1.722 172.912 174.700 -0.110 0.000 1.092 59 T CA -0.893 61.118 62.100 -0.148 0.000 1.008 59 T CB 2.384 71.169 68.868 -0.137 0.000 1.102 59 T HN -0.074 nan 8.240 nan 0.000 0.469 60 D N 1.072 121.410 120.400 -0.104 0.000 2.440 60 D HA 0.486 5.135 4.640 0.015 0.000 0.252 60 D C 1.048 177.282 176.300 -0.109 0.000 1.180 60 D CA -0.477 53.464 54.000 -0.098 0.000 0.894 60 D CB 0.973 41.705 40.800 -0.113 0.000 1.111 60 D HN 0.820 nan 8.370 nan 0.000 0.544 61 G N 3.026 111.776 108.800 -0.084 0.000 2.985 61 G HA2 -0.130 3.839 3.960 0.015 0.000 0.209 61 G HA3 -0.130 3.839 3.960 0.015 0.000 0.209 61 G C 1.052 175.908 174.900 -0.074 0.000 1.165 61 G CA -0.147 44.907 45.100 -0.077 0.000 0.776 61 G HN 0.462 nan 8.290 nan 0.000 0.541 62 N N -0.068 118.584 118.700 -0.080 0.000 2.571 62 N HA 0.114 4.863 4.740 0.015 0.000 0.195 62 N C 1.776 177.221 175.510 -0.110 0.000 1.040 62 N CA 1.454 54.472 53.050 -0.054 0.000 0.890 62 N CB 0.577 39.055 38.487 -0.014 0.000 1.233 62 N HN 0.288 nan 8.380 nan 0.000 0.435 63 G N 0.437 109.116 108.800 -0.202 0.000 2.259 63 G HA2 -0.252 3.717 3.960 0.015 0.000 0.217 63 G HA3 -0.252 3.717 3.960 0.015 0.000 0.217 63 G C 0.876 175.702 174.900 -0.123 0.000 1.001 63 G CA 0.487 45.290 45.100 -0.496 0.000 0.627 63 G HN 0.554 nan 8.290 nan 0.000 0.501 64 H N 1.136 120.178 119.070 -0.046 0.000 2.270 64 H HA -0.075 4.487 4.556 0.010 0.000 0.299 64 H C 2.785 178.134 175.328 0.035 0.000 1.077 64 H CA 2.661 58.725 56.048 0.026 0.000 1.294 64 H CB -0.574 29.189 29.762 0.002 0.000 1.371 64 H HN 0.417 nan 8.280 nan 0.000 0.491 65 G N -0.742 108.092 108.800 0.057 0.000 2.432 65 G HA2 -0.225 3.744 3.960 0.015 0.000 0.219 65 G HA3 -0.225 3.744 3.960 0.015 0.000 0.219 65 G C 1.728 176.598 174.900 -0.050 0.000 1.135 65 G CA 1.196 46.295 45.100 -0.001 0.000 0.767 65 G HN 0.414 nan 8.290 nan 0.000 0.550 66 T N -0.524 113.989 114.554 -0.069 0.000 2.857 66 T HA -0.065 4.295 4.350 0.015 0.000 0.266 66 T C 1.999 176.640 174.700 -0.099 0.000 1.048 66 T CA 1.008 63.042 62.100 -0.111 0.000 1.139 66 T CB -0.323 68.446 68.868 -0.165 0.000 0.874 66 T HN 0.378 nan 8.240 nan 0.000 0.455 67 H N 0.664 119.663 119.070 -0.118 0.000 2.321 67 H HA -0.025 4.546 4.556 0.024 0.000 0.300 67 H C 2.289 177.541 175.328 -0.128 0.000 1.087 67 H CA 1.422 57.426 56.048 -0.073 0.000 1.319 67 H CB -0.260 29.514 29.762 0.021 0.000 1.379 67 H HN 0.135 nan 8.280 nan 0.000 0.501 68 V N 1.252 121.150 119.914 -0.027 0.000 2.287 68 V HA -0.279 3.850 4.120 0.015 0.000 0.248 68 V C 3.017 179.052 176.094 -0.098 0.000 1.053 68 V CA 1.658 63.908 62.300 -0.083 0.000 1.027 68 V CB -1.173 30.569 31.823 -0.135 0.000 0.646 68 V HN 0.551 nan 8.190 nan 0.000 0.447 69 A N 0.486 123.251 122.820 -0.091 0.000 1.902 69 A HA -0.117 4.212 4.320 0.015 0.000 0.217 69 A C 2.426 179.936 177.584 -0.125 0.000 1.181 69 A CA 1.957 53.944 52.037 -0.084 0.000 0.623 69 A CB -1.263 17.694 19.000 -0.071 0.000 0.818 69 A HN 0.548 nan 8.150 nan 0.000 0.443 70 G N -1.251 107.440 108.800 -0.182 0.000 2.450 70 G HA2 -0.154 3.815 3.960 0.015 0.000 0.220 70 G HA3 -0.154 3.815 3.960 0.015 0.000 0.220 70 G C 1.504 176.284 174.900 -0.200 0.000 1.130 70 G CA 1.630 46.602 45.100 -0.213 0.000 0.760 70 G HN 0.446 nan 8.290 nan 0.000 0.557 71 T N 0.469 114.886 114.554 -0.227 0.000 2.904 71 T HA -0.034 4.325 4.350 0.015 0.000 0.267 71 T C 2.531 177.092 174.700 -0.232 0.000 1.059 71 T CA 1.032 62.966 62.100 -0.277 0.000 1.137 71 T CB -0.026 68.637 68.868 -0.341 0.000 0.879 71 T HN 0.097 nan 8.240 nan 0.000 0.467 72 V N 0.865 120.688 119.914 -0.152 0.000 2.273 72 V HA 0.182 4.312 4.120 0.015 0.000 0.242 72 V C 1.727 177.784 176.094 -0.061 0.000 1.035 72 V CA 1.456 63.702 62.300 -0.091 0.000 1.013 72 V CB -0.439 31.358 31.823 -0.043 0.000 0.652 72 V HN 0.478 nan 8.190 nan 0.000 0.452 73 A N -0.430 122.356 122.820 -0.057 0.000 2.992 73 A HA 0.746 5.076 4.320 0.015 0.000 0.263 73 A C 0.321 177.878 177.584 -0.045 0.000 0.928 73 A CA 0.187 52.203 52.037 -0.036 0.000 1.061 73 A CB -0.169 18.825 19.000 -0.010 0.000 1.173 73 A HN 0.450 nan 8.150 nan 0.000 0.482 74 A N 0.721 123.503 122.820 -0.062 0.000 2.520 74 A HA 0.508 4.837 4.320 0.015 0.000 0.245 74 A C 0.433 178.007 177.584 -0.017 0.000 1.072 74 A CA -0.016 51.991 52.037 -0.051 0.000 0.761 74 A CB -0.193 18.773 19.000 -0.057 0.000 1.004 74 A HN 0.703 nan 8.150 nan 0.000 0.499 75 L N 1.863 123.088 121.223 0.003 0.000 2.525 75 L HA -0.004 4.345 4.340 0.015 0.000 0.278 75 L C 0.514 177.392 176.870 0.013 0.000 1.218 75 L CA -0.027 54.820 54.840 0.013 0.000 0.878 75 L CB 0.244 42.319 42.059 0.027 0.000 1.127 75 L HN 0.703 nan 8.230 nan 0.000 0.492 76 D N 3.140 123.545 120.400 0.008 0.000 2.422 76 D HA 0.176 4.825 4.640 0.015 0.000 0.227 76 D C -0.334 175.971 176.300 0.008 0.000 1.190 76 D CA -0.189 53.815 54.000 0.006 0.000 0.905 76 D CB 0.171 40.972 40.800 0.003 0.000 1.034 76 D HN 0.618 nan 8.370 nan 0.000 0.507 77 N N 0.064 118.770 118.700 0.010 0.000 3.649 77 N HA 0.236 4.985 4.740 0.015 0.000 0.342 77 N C 0.162 175.676 175.510 0.007 0.000 1.609 77 N CA -0.360 52.697 53.050 0.011 0.000 0.692 77 N CB -0.169 38.331 38.487 0.021 0.000 2.712 77 N HN -0.024 nan 8.380 nan 0.000 0.598 78 T N -3.939 110.621 114.554 0.010 0.000 3.176 78 T HA 0.365 4.724 4.350 0.015 0.000 0.263 78 T C -0.020 174.681 174.700 0.003 0.000 1.021 78 T CA -0.096 62.006 62.100 0.004 0.000 0.905 78 T CB -0.653 68.219 68.868 0.006 0.000 1.057 78 T HN 0.592 nan 8.240 nan 0.000 0.558 79 T N -0.492 114.066 114.554 0.006 0.000 2.864 79 T HA 0.609 4.968 4.350 0.015 0.000 0.299 79 T C 0.663 175.339 174.700 -0.039 0.000 1.166 79 T CA 0.735 62.834 62.100 0.000 0.000 1.007 79 T CB 1.146 70.044 68.868 0.051 0.000 1.219 79 T HN 0.763 nan 8.240 nan 0.000 0.506 80 G N 1.163 109.849 108.800 -0.189 0.000 2.556 80 G HA2 -0.176 3.793 3.960 0.015 0.000 0.283 80 G HA3 -0.176 3.793 3.960 0.015 0.000 0.283 80 G C 0.216 174.868 174.900 -0.413 0.000 1.177 80 G CA 0.830 45.577 45.100 -0.588 0.000 0.978 80 G HN 1.762 nan 8.290 nan 0.000 0.554 81 V N -2.367 117.419 119.914 -0.213 0.000 3.285 81 V HA 0.900 5.029 4.120 0.015 0.000 0.302 81 V C 0.369 176.442 176.094 -0.035 0.000 1.247 81 V CA -0.670 61.575 62.300 -0.091 0.000 1.035 81 V CB 1.754 33.534 31.823 -0.072 0.000 1.223 81 V HN 1.415 nan 8.190 nan 0.000 0.475 82 L N 0.892 122.100 121.223 -0.026 0.000 2.409 82 L HA 0.780 5.129 4.340 0.015 0.000 0.272 82 L C 0.271 177.117 176.870 -0.040 0.000 0.980 82 L CA -0.019 54.809 54.840 -0.021 0.000 0.826 82 L CB 1.325 43.380 42.059 -0.006 0.000 1.268 82 L HN 1.072 nan 8.230 nan 0.000 0.407 83 G N 2.480 111.254 108.800 -0.043 0.000 2.580 83 G HA2 0.413 4.382 3.960 0.015 0.000 0.278 83 G HA3 0.413 4.382 3.960 0.015 0.000 0.278 83 G C 0.812 175.686 174.900 -0.044 0.000 1.212 83 G CA -0.418 44.643 45.100 -0.065 0.000 0.939 83 G HN 0.477 nan 8.290 nan 0.000 0.513 84 V N 0.605 120.485 119.914 -0.058 0.000 2.379 84 V HA 0.116 4.245 4.120 0.015 0.000 0.245 84 V C 1.865 177.966 176.094 0.010 0.000 1.044 84 V CA 2.042 64.332 62.300 -0.016 0.000 1.036 84 V CB -0.434 31.378 31.823 -0.018 0.000 0.664 84 V HN 0.832 nan 8.190 nan 0.000 0.453 85 A N 0.555 123.378 122.820 0.006 0.000 2.978 85 A HA 0.542 4.871 4.320 0.015 0.000 0.341 85 A C -1.551 176.043 177.584 0.017 0.000 1.105 85 A CA -1.044 51.008 52.037 0.025 0.000 0.819 85 A CB 0.364 19.386 19.000 0.036 0.000 1.080 85 A HN 0.301 nan 8.150 nan 0.000 0.476 86 P HA -0.064 nan 4.420 nan 0.000 0.236 86 P C 0.822 178.130 177.300 0.013 0.000 1.172 86 P CA 1.165 64.268 63.100 0.006 0.000 0.759 86 P CB 0.432 32.134 31.700 0.004 0.000 0.843 87 S N -1.226 114.488 115.700 0.024 0.000 2.559 87 S HA 0.137 4.616 4.470 0.015 0.000 0.226 87 S C 0.656 175.280 174.600 0.039 0.000 1.000 87 S CA -0.365 57.852 58.200 0.028 0.000 0.948 87 S CB 0.099 63.317 63.200 0.030 0.000 0.870 87 S HN -0.092 nan 8.310 nan 0.000 0.497 88 V N 2.317 122.257 119.914 0.043 0.000 2.872 88 V HA 0.108 4.237 4.120 0.015 0.000 0.307 88 V C 0.468 176.604 176.094 0.070 0.000 1.072 88 V CA 0.354 62.691 62.300 0.062 0.000 1.148 88 V CB 1.461 33.321 31.823 0.062 0.000 0.954 88 V HN 0.245 nan 8.190 nan 0.000 0.490 89 S N 5.394 121.163 115.700 0.114 0.000 2.416 89 S HA 0.280 4.759 4.470 0.015 0.000 0.302 89 S C -0.315 174.398 174.600 0.189 0.000 1.120 89 S CA -0.371 57.912 58.200 0.138 0.000 1.067 89 S CB -0.042 63.309 63.200 0.251 0.000 1.057 89 S HN 0.451 nan 8.310 nan 0.000 0.518 90 L N 5.343 126.584 121.223 0.030 0.000 2.380 90 L HA 0.416 4.766 4.340 0.015 0.000 0.273 90 L C -1.189 175.608 176.870 -0.122 0.000 1.138 90 L CA 0.305 55.169 54.840 0.041 0.000 0.832 90 L CB 0.102 42.158 42.059 -0.005 0.000 1.124 90 L HN 0.515 nan 8.230 nan 0.000 0.454 91 Y N 3.283 123.638 120.300 0.092 0.000 2.386 91 Y HA 0.664 5.222 4.550 0.014 0.000 0.334 91 Y C 0.027 175.961 175.900 0.057 0.000 1.002 91 Y CA -0.841 57.322 58.100 0.105 0.000 1.068 91 Y CB 1.848 40.440 38.460 0.219 0.000 1.203 91 Y HN 0.672 nan 8.280 nan 0.000 0.443 92 A N 2.900 125.794 122.820 0.123 0.000 2.276 92 A HA 0.761 5.090 4.320 0.015 0.000 0.316 92 A C -1.210 176.345 177.584 -0.048 0.000 1.229 92 A CA -0.609 51.484 52.037 0.093 0.000 0.851 92 A CB 0.428 19.541 19.000 0.188 0.000 1.165 92 A HN 0.511 nan 8.150 nan 0.000 0.513 93 V N 3.810 123.703 119.914 -0.036 0.000 2.340 93 V HA 0.232 4.361 4.120 0.015 0.000 0.277 93 V C 0.230 176.336 176.094 0.020 0.000 1.017 93 V CA -0.681 61.554 62.300 -0.109 0.000 0.820 93 V CB 0.926 32.721 31.823 -0.047 0.000 1.028 93 V HN 0.931 nan 8.190 nan 0.000 0.436 94 K N 3.332 123.736 120.400 0.007 0.000 2.378 94 K HA 0.286 4.615 4.320 0.015 0.000 0.288 94 K C 0.594 177.259 176.600 0.107 0.000 1.057 94 K CA 0.094 56.407 56.287 0.043 0.000 0.971 94 K CB 0.950 33.457 32.500 0.013 0.000 0.975 94 K HN 0.627 nan 8.250 nan 0.000 0.475 95 V N 2.484 122.457 119.914 0.099 0.000 3.398 95 V HA 0.301 4.430 4.120 0.015 0.000 0.298 95 V C -0.162 175.959 176.094 0.044 0.000 1.496 95 V CA -0.514 61.850 62.300 0.106 0.000 1.044 95 V CB -0.308 31.567 31.823 0.087 0.000 0.880 95 V HN 0.502 nan 8.190 nan 0.000 0.443 96 L N 2.161 123.401 121.223 0.029 0.000 2.371 96 L HA 0.651 5.000 4.340 0.015 0.000 0.262 96 L C -0.531 176.335 176.870 -0.006 0.000 1.006 96 L CA -0.727 54.111 54.840 -0.004 0.000 0.818 96 L CB 2.283 44.331 42.059 -0.018 0.000 1.354 96 L HN 0.345 nan 8.230 nan 0.000 0.415 97 N N -1.000 117.687 118.700 -0.022 0.000 2.491 97 N HA 0.195 4.944 4.740 0.015 0.000 0.279 97 N C 0.597 176.088 175.510 -0.031 0.000 1.236 97 N CA -0.616 52.420 53.050 -0.023 0.000 0.982 97 N CB 0.481 38.953 38.487 -0.024 0.000 1.194 97 N HN 0.530 nan 8.380 nan 0.000 0.582 98 S N -0.899 114.782 115.700 -0.032 0.000 2.441 98 S HA -0.159 4.320 4.470 0.015 0.000 0.242 98 S C 1.082 175.661 174.600 -0.035 0.000 1.018 98 S CA 1.259 59.438 58.200 -0.034 0.000 0.988 98 S CB -0.587 62.593 63.200 -0.034 0.000 0.778 98 S HN 0.614 nan 8.310 nan 0.000 0.498 99 S N 0.233 115.911 115.700 -0.038 0.000 2.577 99 S HA 0.454 4.933 4.470 0.015 0.000 0.219 99 S C 1.416 175.978 174.600 -0.063 0.000 0.962 99 S CA 0.251 58.425 58.200 -0.043 0.000 0.921 99 S CB 0.222 63.400 63.200 -0.038 0.000 0.789 99 S HN 0.848 nan 8.310 nan 0.000 0.497 100 G N 2.067 110.823 108.800 -0.074 0.000 2.143 100 G HA2 -0.259 3.710 3.960 0.015 0.000 0.248 100 G HA3 -0.259 3.710 3.960 0.015 0.000 0.248 100 G C 0.044 174.879 174.900 -0.109 0.000 0.991 100 G CA 0.322 45.350 45.100 -0.119 0.000 0.689 100 G HN 0.651 nan 8.290 nan 0.000 0.522 101 S N -0.839 114.814 115.700 -0.079 0.000 2.537 101 S HA 0.927 5.406 4.470 0.015 0.000 0.301 101 S C 0.215 174.773 174.600 -0.070 0.000 1.092 101 S CA -0.160 57.992 58.200 -0.080 0.000 1.048 101 S CB 2.789 65.948 63.200 -0.069 0.000 1.053 101 S HN 1.694 nan 8.310 nan 0.000 0.501 102 G N 0.450 109.195 108.800 -0.092 0.000 2.684 102 G HA2 0.629 4.598 3.960 0.015 0.000 0.290 102 G HA3 0.629 4.598 3.960 0.015 0.000 0.290 102 G C -0.947 173.868 174.900 -0.142 0.000 1.425 102 G CA -0.701 44.348 45.100 -0.084 0.000 0.822 102 G HN 1.019 nan 8.290 nan 0.000 0.482 103 S N -0.836 114.799 115.700 -0.108 0.000 2.651 103 S HA 0.454 4.934 4.470 0.015 0.000 0.291 103 S C 0.663 175.187 174.600 -0.125 0.000 1.141 103 S CA -0.603 57.517 58.200 -0.133 0.000 1.027 103 S CB 1.334 64.515 63.200 -0.031 0.000 1.043 103 S HN 0.476 nan 8.310 nan 0.000 0.530 104 Y N 1.684 121.982 120.300 -0.002 0.000 2.207 104 Y HA -0.160 4.399 4.550 0.016 0.000 0.287 104 Y C 3.058 178.944 175.900 -0.024 0.000 1.156 104 Y CA 1.867 59.962 58.100 -0.008 0.000 1.182 104 Y CB -0.983 37.471 38.460 -0.011 0.000 0.979 104 Y HN 0.804 nan 8.280 nan 0.000 0.521 105 S N -0.871 114.903 115.700 0.124 0.000 2.368 105 S HA -0.144 4.336 4.470 0.015 0.000 0.224 105 S C 2.457 177.045 174.600 -0.019 0.000 1.029 105 S CA 1.007 59.233 58.200 0.044 0.000 0.988 105 S CB -1.241 61.983 63.200 0.039 0.000 0.838 105 S HN 0.518 nan 8.310 nan 0.000 0.462 106 G N 1.974 110.772 108.800 -0.002 0.000 2.418 106 G HA2 -0.084 3.886 3.960 0.015 0.000 0.217 106 G HA3 -0.084 3.886 3.960 0.015 0.000 0.217 106 G C 1.378 176.230 174.900 -0.081 0.000 1.158 106 G CA 0.862 45.955 45.100 -0.012 0.000 0.771 106 G HN 0.521 nan 8.290 nan 0.000 0.545 107 I N 1.032 121.583 120.570 -0.032 0.000 2.202 107 I HA -0.149 4.030 4.170 0.015 0.000 0.242 107 I C 2.979 179.070 176.117 -0.043 0.000 1.091 107 I CA 1.183 62.474 61.300 -0.015 0.000 1.368 107 I CB -0.351 37.666 38.000 0.029 0.000 1.058 107 I HN 0.168 nan 8.210 nan 0.000 0.410 108 V N -2.216 117.683 119.914 -0.024 0.000 2.407 108 V HA -0.216 3.913 4.120 0.015 0.000 0.248 108 V C 2.340 178.346 176.094 -0.146 0.000 1.055 108 V CA 2.118 64.393 62.300 -0.042 0.000 1.049 108 V CB -1.013 30.800 31.823 -0.016 0.000 0.662 108 V HN 0.323 nan 8.190 nan 0.000 0.455 109 S N 1.357 116.884 115.700 -0.287 0.000 2.399 109 S HA -0.034 4.445 4.470 0.015 0.000 0.231 109 S C 1.982 176.122 174.600 -0.767 0.000 1.022 109 S CA 1.561 59.419 58.200 -0.570 0.000 0.983 109 S CB -0.828 61.849 63.200 -0.872 0.000 0.803 109 S HN 0.868 nan 8.310 nan 0.000 0.480 110 G N 1.369 109.820 108.800 -0.582 0.000 2.403 110 G HA2 -0.068 3.901 3.960 0.015 0.000 0.216 110 G HA3 -0.068 3.901 3.960 0.015 0.000 0.216 110 G C 1.294 176.218 174.900 0.041 0.000 1.154 110 G CA 0.374 45.356 45.100 -0.198 0.000 0.784 110 G HN 0.502 nan 8.290 nan 0.000 0.538 111 I N 0.580 121.149 120.570 -0.001 0.000 2.493 111 I HA -0.083 4.096 4.170 0.015 0.000 0.254 111 I C 2.624 178.772 176.117 0.052 0.000 1.160 111 I CA 0.899 62.229 61.300 0.051 0.000 1.445 111 I CB -0.049 37.971 38.000 0.033 0.000 1.086 111 I HN 0.233 nan 8.210 nan 0.000 0.433 112 E N -0.316 119.894 120.200 0.017 0.000 2.122 112 E HA -0.217 4.142 4.350 0.015 0.000 0.190 112 E C 1.880 178.533 176.600 0.087 0.000 0.977 112 E CA 1.010 57.423 56.400 0.022 0.000 0.820 112 E CB -0.172 29.518 29.700 -0.017 0.000 0.770 112 E HN 0.595 nan 8.360 nan 0.000 0.462 113 W N 2.012 123.286 121.300 -0.044 0.000 2.388 113 W HA -0.137 4.532 4.660 0.016 0.000 0.294 113 W C 2.305 178.829 176.519 0.008 0.000 1.212 113 W CA 1.875 59.246 57.345 0.044 0.000 1.271 113 W CB -0.046 29.550 29.460 0.227 0.000 1.126 113 W HN 0.015 nan 8.180 nan 0.000 0.535 114 A N -0.143 122.909 122.820 0.386 0.000 1.845 114 A HA -0.274 4.055 4.320 0.015 0.000 0.215 114 A C 1.980 179.512 177.584 -0.087 0.000 1.195 114 A CA 2.789 54.938 52.037 0.186 0.000 0.616 114 A CB -1.806 17.334 19.000 0.234 0.000 0.832 114 A HN 0.371 nan 8.150 nan 0.000 0.443 115 T N -1.655 112.880 114.554 -0.033 0.000 2.684 115 T HA -0.167 4.192 4.350 0.015 0.000 0.267 115 T C 1.929 176.548 174.700 -0.135 0.000 1.036 115 T CA 2.645 64.704 62.100 -0.068 0.000 1.148 115 T CB -0.764 68.088 68.868 -0.027 0.000 0.863 115 T HN 0.409 nan 8.240 nan 0.000 0.436 116 T N 1.556 116.018 114.554 -0.154 0.000 2.759 116 T HA -0.058 4.302 4.350 0.015 0.000 0.269 116 T C 1.536 176.054 174.700 -0.302 0.000 1.042 116 T CA 1.669 63.654 62.100 -0.191 0.000 1.140 116 T CB -0.476 68.293 68.868 -0.165 0.000 0.864 116 T HN 0.528 nan 8.240 nan 0.000 0.455 117 N N 0.054 118.454 118.700 -0.500 0.000 2.314 117 N HA 0.308 5.057 4.740 0.015 0.000 0.200 117 N C 0.890 176.130 175.510 -0.450 0.000 1.135 117 N CA 0.383 53.063 53.050 -0.616 0.000 0.835 117 N CB 0.386 38.138 38.487 -1.225 0.000 0.989 117 N HN 0.393 nan 8.380 nan 0.000 0.478 118 G N 0.505 109.120 108.800 -0.308 0.000 2.182 118 G HA2 -0.252 3.717 3.960 0.015 0.000 0.248 118 G HA3 -0.252 3.717 3.960 0.015 0.000 0.248 118 G C -0.079 174.694 174.900 -0.212 0.000 1.042 118 G CA -0.322 44.648 45.100 -0.218 0.000 0.775 118 G HN 0.065 nan 8.290 nan 0.000 0.501 119 M N 0.421 119.892 119.600 -0.216 0.000 2.233 119 M HA 0.259 4.748 4.480 0.015 0.000 0.350 119 M C 1.018 177.282 176.300 -0.061 0.000 1.176 119 M CA -0.123 55.085 55.300 -0.154 0.000 1.150 119 M CB 0.532 33.072 32.600 -0.101 0.000 1.530 119 M HN 0.120 nan 8.290 nan 0.000 0.459 120 D N 1.167 121.553 120.400 -0.024 0.000 2.240 120 D HA 0.105 4.754 4.640 0.015 0.000 0.206 120 D C 0.078 176.400 176.300 0.037 0.000 0.963 120 D CA 1.003 55.009 54.000 0.009 0.000 0.863 120 D CB 0.800 41.612 40.800 0.020 0.000 0.973 120 D HN 0.290 nan 8.370 nan 0.000 0.501 121 V N 1.263 121.204 119.914 0.045 0.000 2.841 121 V HA 0.421 4.551 4.120 0.015 0.000 0.310 121 V C -0.527 175.611 176.094 0.072 0.000 1.090 121 V CA -0.762 61.575 62.300 0.062 0.000 0.930 121 V CB 3.000 34.861 31.823 0.064 0.000 1.014 121 V HN -0.117 nan 8.190 nan 0.000 0.425 122 I N 3.017 123.633 120.570 0.077 0.000 2.466 122 I HA 0.449 4.628 4.170 0.015 0.000 0.289 122 I C -0.664 175.501 176.117 0.080 0.000 1.026 122 I CA -0.422 60.931 61.300 0.089 0.000 1.078 122 I CB 2.119 40.174 38.000 0.092 0.000 1.249 122 I HN 0.673 nan 8.210 nan 0.000 0.429 123 N N 6.496 125.246 118.700 0.083 0.000 2.372 123 N HA 0.605 5.354 4.740 0.015 0.000 0.291 123 N C -1.192 174.366 175.510 0.080 0.000 1.024 123 N CA -0.433 52.661 53.050 0.073 0.000 0.873 123 N CB 1.348 39.872 38.487 0.061 0.000 1.206 123 N HN 0.516 nan 8.380 nan 0.000 0.486 124 M N 2.338 121.985 119.600 0.079 0.000 1.998 124 M HA 0.206 4.695 4.480 0.015 0.000 0.289 124 M C -0.477 175.879 176.300 0.093 0.000 0.886 124 M CA -0.320 55.033 55.300 0.089 0.000 0.853 124 M CB 1.232 33.887 32.600 0.092 0.000 1.462 124 M HN 0.428 nan 8.290 nan 0.000 0.375 125 S N 3.490 119.259 115.700 0.114 0.000 3.456 125 S HA 0.336 4.815 4.470 0.015 0.000 0.229 125 S C -0.319 174.394 174.600 0.189 0.000 1.416 125 S CA -0.296 57.993 58.200 0.147 0.000 1.197 125 S CB -0.961 62.322 63.200 0.138 0.000 1.201 125 S HN 0.533 nan 8.310 nan 0.000 0.479 126 L N -2.498 118.788 121.223 0.105 0.000 2.341 126 L HA 1.109 5.458 4.340 0.015 0.000 0.254 126 L C -0.225 176.671 176.870 0.042 0.000 1.040 126 L CA -0.920 53.951 54.840 0.052 0.000 0.837 126 L CB 1.130 43.210 42.059 0.036 0.000 1.425 126 L HN 0.031 nan 8.230 nan 0.000 0.414 127 G N -1.802 107.010 108.800 0.020 0.000 2.616 127 G HA2 0.654 4.624 3.960 0.015 0.000 0.294 127 G HA3 0.654 4.624 3.960 0.015 0.000 0.294 127 G C -1.457 173.464 174.900 0.035 0.000 1.489 127 G CA -0.088 45.033 45.100 0.035 0.000 0.836 127 G HN 1.012 nan 8.290 nan 0.000 0.527 128 G N -1.343 107.513 108.800 0.092 0.000 2.694 128 G HA2 0.744 4.713 3.960 0.015 0.000 0.290 128 G HA3 0.744 4.713 3.960 0.015 0.000 0.290 128 G C 0.726 175.729 174.900 0.173 0.000 1.386 128 G CA 0.366 45.531 45.100 0.109 0.000 0.872 128 G HN 1.521 nan 8.290 nan 0.000 0.475 129 A N -0.228 122.684 122.820 0.154 0.000 1.897 129 A HA 0.347 4.676 4.320 0.015 0.000 0.215 129 A C 1.441 179.204 177.584 0.298 0.000 1.181 129 A CA 1.633 53.774 52.037 0.173 0.000 0.620 129 A CB -0.404 18.658 19.000 0.104 0.000 0.821 129 A HN 0.876 nan 8.150 nan 0.000 0.443 130 S N -1.038 114.792 115.700 0.217 0.000 2.549 130 S HA 0.618 5.097 4.470 0.015 0.000 0.297 130 S C 0.425 174.907 174.600 -0.197 0.000 1.115 130 S CA -0.415 57.796 58.200 0.018 0.000 1.059 130 S CB 1.704 64.908 63.200 0.007 0.000 1.046 130 S HN 0.584 nan 8.310 nan 0.000 0.506 131 G N 0.714 108.994 108.800 -0.865 0.000 2.695 131 G HA2 0.729 4.698 3.960 0.015 0.000 0.213 131 G HA3 0.729 4.698 3.960 0.015 0.000 0.213 131 G C -0.514 174.085 174.900 -0.501 0.000 1.406 131 G CA -0.392 44.269 45.100 -0.731 0.000 1.049 131 G HN 1.327 nan 8.290 nan 0.000 0.573 132 S N -2.879 112.634 115.700 -0.312 0.000 2.578 132 S HA 0.323 4.802 4.470 0.015 0.000 0.285 132 S C 0.677 175.149 174.600 -0.214 0.000 1.126 132 S CA 0.496 58.487 58.200 -0.348 0.000 0.878 132 S CB 1.001 63.855 63.200 -0.577 0.000 1.091 132 S HN 1.124 nan 8.310 nan 0.000 0.450 133 T N 0.715 115.161 114.554 -0.179 0.000 2.849 133 T HA -0.042 4.317 4.350 0.015 0.000 0.270 133 T C 1.961 176.574 174.700 -0.145 0.000 1.066 133 T CA 1.450 63.463 62.100 -0.144 0.000 1.130 133 T CB -0.723 68.082 68.868 -0.105 0.000 0.864 133 T HN 1.143 nan 8.240 nan 0.000 0.481 134 A N 1.167 123.903 122.820 -0.141 0.000 1.930 134 A HA 0.248 4.577 4.320 0.015 0.000 0.215 134 A C 2.438 179.960 177.584 -0.103 0.000 1.176 134 A CA 0.963 52.937 52.037 -0.105 0.000 0.632 134 A CB -0.565 18.386 19.000 -0.082 0.000 0.819 134 A HN 0.384 nan 8.150 nan 0.000 0.445 135 M N -0.616 118.917 119.600 -0.113 0.000 2.099 135 M HA -0.112 4.377 4.480 0.015 0.000 0.262 135 M C 2.233 178.394 176.300 -0.231 0.000 1.067 135 M CA 1.929 57.192 55.300 -0.062 0.000 1.124 135 M CB -0.503 32.139 32.600 0.071 0.000 1.353 135 M HN 0.526 nan 8.290 nan 0.000 0.410 136 K N 0.079 120.208 120.400 -0.452 0.000 2.032 136 K HA -0.235 4.094 4.320 0.015 0.000 0.209 136 K C 1.974 178.366 176.600 -0.348 0.000 1.048 136 K CA 1.719 57.564 56.287 -0.736 0.000 0.927 136 K CB -0.131 31.998 32.500 -0.618 0.000 0.712 136 K HN 0.303 nan 8.250 nan 0.000 0.441 137 Q N -0.406 119.267 119.800 -0.210 0.000 2.020 137 Q HA -0.180 4.169 4.340 0.015 0.000 0.202 137 Q C 2.037 177.986 176.000 -0.086 0.000 0.982 137 Q CA 1.788 57.518 55.803 -0.121 0.000 0.838 137 Q CB -0.238 28.445 28.738 -0.091 0.000 0.899 137 Q HN 0.481 nan 8.270 nan 0.000 0.423 138 A N -0.259 122.514 122.820 -0.078 0.000 1.883 138 A HA -0.175 4.154 4.320 0.015 0.000 0.217 138 A C 2.235 179.807 177.584 -0.021 0.000 1.186 138 A CA 1.630 53.643 52.037 -0.040 0.000 0.624 138 A CB -0.968 18.015 19.000 -0.029 0.000 0.822 138 A HN 0.323 nan 8.150 nan 0.000 0.444 139 V N 0.624 120.513 119.914 -0.042 0.000 2.295 139 V HA -0.242 3.887 4.120 0.015 0.000 0.246 139 V C 2.175 178.290 176.094 0.034 0.000 1.049 139 V CA 2.466 64.766 62.300 -0.001 0.000 1.024 139 V CB -0.693 31.119 31.823 -0.017 0.000 0.648 139 V HN 0.559 nan 8.190 nan 0.000 0.447 140 D N -0.364 120.031 120.400 -0.009 0.000 2.178 140 D HA -0.147 4.502 4.640 0.015 0.000 0.201 140 D C 1.988 178.333 176.300 0.075 0.000 0.980 140 D CA 1.059 55.095 54.000 0.061 0.000 0.842 140 D CB -0.310 40.492 40.800 0.003 0.000 0.948 140 D HN 0.357 nan 8.370 nan 0.000 0.472 141 N N 0.935 119.649 118.700 0.023 0.000 2.039 141 N HA -0.103 4.646 4.740 0.015 0.000 0.193 141 N C 1.790 177.317 175.510 0.029 0.000 1.044 141 N CA 1.586 54.643 53.050 0.010 0.000 0.847 141 N CB -0.470 38.011 38.487 -0.010 0.000 1.030 141 N HN 0.087 nan 8.380 nan 0.000 0.422 142 A N -0.068 122.781 122.820 0.049 0.000 1.892 142 A HA -0.220 4.109 4.320 0.015 0.000 0.218 142 A C 2.238 179.892 177.584 0.117 0.000 1.188 142 A CA 1.479 53.554 52.037 0.063 0.000 0.631 142 A CB -1.151 17.892 19.000 0.072 0.000 0.822 142 A HN 0.481 nan 8.150 nan 0.000 0.447 143 Y N 0.582 120.881 120.300 -0.001 0.000 2.145 143 Y HA -0.078 4.483 4.550 0.017 0.000 0.286 143 Y C 2.728 178.627 175.900 -0.003 0.000 1.145 143 Y CA 0.946 59.049 58.100 0.005 0.000 1.148 143 Y CB -0.910 37.558 38.460 0.014 0.000 0.981 143 Y HN 0.313 nan 8.280 nan 0.000 0.507 144 A N 0.377 123.166 122.820 -0.051 0.000 1.978 144 A HA -0.231 4.098 4.320 0.015 0.000 0.220 144 A C 2.367 179.875 177.584 -0.127 0.000 1.170 144 A CA 1.785 53.735 52.037 -0.144 0.000 0.636 144 A CB -0.793 18.171 19.000 -0.060 0.000 0.810 144 A HN 0.505 nan 8.150 nan 0.000 0.448 145 R N -0.787 119.671 120.500 -0.069 0.000 2.323 145 R HA 0.143 4.492 4.340 0.015 0.000 0.198 145 R C 1.067 177.329 176.300 -0.064 0.000 0.988 145 R CA 0.820 56.884 56.100 -0.059 0.000 1.041 145 R CB -0.392 29.885 30.300 -0.038 0.000 0.926 145 R HN 0.745 nan 8.270 nan 0.000 0.476 146 G N 0.257 109.002 108.800 -0.091 0.000 2.132 146 G HA2 -0.210 3.759 3.960 0.015 0.000 0.234 146 G HA3 -0.210 3.759 3.960 0.015 0.000 0.234 146 G C -0.268 174.643 174.900 0.018 0.000 0.989 146 G CA 0.094 45.156 45.100 -0.063 0.000 0.676 146 G HN 0.165 nan 8.290 nan 0.000 0.522 147 V N 1.475 121.429 119.914 0.068 0.000 2.364 147 V HA 0.440 4.569 4.120 0.015 0.000 0.272 147 V C 1.057 177.261 176.094 0.183 0.000 1.036 147 V CA -0.738 61.620 62.300 0.098 0.000 0.880 147 V CB 1.654 33.520 31.823 0.071 0.000 0.991 147 V HN 0.290 nan 8.190 nan 0.000 0.460 148 V N 6.529 126.530 119.914 0.145 0.000 2.485 148 V HA 0.121 4.250 4.120 0.015 0.000 0.287 148 V C 0.200 176.347 176.094 0.088 0.000 1.022 148 V CA -0.015 62.368 62.300 0.138 0.000 1.067 148 V CB 1.046 32.929 31.823 0.099 0.000 0.967 148 V HN 0.612 nan 8.190 nan 0.000 0.479 149 V N 6.220 126.161 119.914 0.045 0.000 2.357 149 V HA 0.447 4.576 4.120 0.015 0.000 0.284 149 V C -0.087 176.011 176.094 0.008 0.000 1.018 149 V CA -0.533 61.785 62.300 0.030 0.000 0.841 149 V CB 1.559 33.397 31.823 0.025 0.000 0.991 149 V HN 0.587 nan 8.190 nan 0.000 0.437 150 V N 3.801 123.736 119.914 0.034 0.000 2.513 150 V HA 0.947 5.076 4.120 0.015 0.000 0.299 150 V C 0.255 176.376 176.094 0.045 0.000 1.035 150 V CA -0.275 62.045 62.300 0.033 0.000 0.889 150 V CB 1.725 33.574 31.823 0.043 0.000 0.988 150 V HN 1.054 nan 8.190 nan 0.000 0.440 151 A N 3.182 126.024 122.820 0.037 0.000 2.539 151 A HA 0.923 5.252 4.320 0.015 0.000 0.296 151 A C -0.271 177.333 177.584 0.033 0.000 1.073 151 A CA -0.329 51.735 52.037 0.045 0.000 0.700 151 A CB 1.604 20.632 19.000 0.048 0.000 1.296 151 A HN 1.420 nan 8.150 nan 0.000 0.405 152 A N 0.545 123.391 122.820 0.043 0.000 2.450 152 A HA 0.529 4.858 4.320 0.015 0.000 0.255 152 A C 1.315 178.903 177.584 0.006 0.000 1.096 152 A CA 0.364 52.425 52.037 0.040 0.000 0.778 152 A CB -0.012 19.023 19.000 0.059 0.000 1.031 152 A HN 2.170 nan 8.150 nan 0.000 0.494 153 A N 2.327 125.144 122.820 -0.006 0.000 2.067 153 A HA 0.441 4.770 4.320 0.015 0.000 0.219 153 A C 1.428 178.979 177.584 -0.056 0.000 1.158 153 A CA 1.501 53.508 52.037 -0.050 0.000 0.661 153 A CB -0.822 18.141 19.000 -0.062 0.000 0.801 153 A HN 2.806 nan 8.150 nan 0.000 0.452 154 G N -1.354 107.438 108.800 -0.015 0.000 2.576 154 G HA2 0.020 3.990 3.960 0.015 0.000 0.686 154 G HA3 0.020 3.990 3.960 0.015 0.000 0.686 154 G C -0.867 174.046 174.900 0.022 0.000 1.242 154 G CA -0.327 44.765 45.100 -0.014 0.000 0.819 154 G HN 0.244 nan 8.290 nan 0.000 0.655 155 N N 0.541 119.255 118.700 0.022 0.000 2.761 155 N HA 0.267 5.016 4.740 0.015 0.000 0.317 155 N C 1.022 176.568 175.510 0.060 0.000 1.546 155 N CA 0.316 53.409 53.050 0.072 0.000 1.015 155 N CB 1.077 39.545 38.487 -0.031 0.000 1.343 155 N HN 0.893 nan 8.380 nan 0.000 0.504 156 S N -1.472 114.247 115.700 0.032 0.000 2.588 156 S HA 0.372 4.851 4.470 0.015 0.000 0.245 156 S C 1.225 175.835 174.600 0.016 0.000 1.021 156 S CA -0.090 58.121 58.200 0.018 0.000 1.006 156 S CB 0.260 63.455 63.200 -0.008 0.000 0.830 156 S HN 0.439 nan 8.310 nan 0.000 0.468 157 G N 2.622 111.444 108.800 0.038 0.000 2.578 157 G HA2 -0.325 3.644 3.960 0.015 0.000 0.313 157 G HA3 -0.325 3.644 3.960 0.015 0.000 0.313 157 G C -0.224 174.654 174.900 -0.037 0.000 1.324 157 G CA 0.515 45.620 45.100 0.009 0.000 0.955 157 G HN 1.063 nan 8.290 nan 0.000 0.541 158 N N -0.987 117.705 118.700 -0.014 0.000 2.509 158 N HA 0.700 5.449 4.740 0.015 0.000 0.280 158 N C -0.815 174.715 175.510 0.034 0.000 1.306 158 N CA 0.155 53.199 53.050 -0.009 0.000 0.782 158 N CB 1.783 40.274 38.487 0.008 0.000 1.493 158 N HN 1.717 nan 8.380 nan 0.000 0.498 159 S N -1.836 113.894 115.700 0.051 0.000 2.599 159 S HA 0.583 5.062 4.470 0.015 0.000 0.269 159 S C 0.532 175.168 174.600 0.061 0.000 1.135 159 S CA -0.264 57.966 58.200 0.050 0.000 1.027 159 S CB 0.485 63.705 63.200 0.033 0.000 1.129 159 S HN 1.450 nan 8.310 nan 0.000 0.458 160 G N 3.034 111.871 108.800 0.063 0.000 2.665 160 G HA2 -0.335 3.635 3.960 0.015 0.000 0.326 160 G HA3 -0.335 3.635 3.960 0.015 0.000 0.326 160 G C 0.744 175.676 174.900 0.053 0.000 1.231 160 G CA 0.716 45.845 45.100 0.049 0.000 0.992 160 G HN 1.913 nan 8.290 nan 0.000 0.549 161 S N 0.691 116.404 115.700 0.021 0.000 2.741 161 S HA 0.474 4.954 4.470 0.015 0.000 0.247 161 S C 0.469 175.120 174.600 0.085 0.000 1.050 161 S CA 0.976 59.159 58.200 -0.028 0.000 1.025 161 S CB -0.243 62.873 63.200 -0.140 0.000 0.897 161 S HN 0.919 nan 8.310 nan 0.000 0.508 162 T N 2.850 117.474 114.554 0.115 0.000 2.779 162 T HA 0.145 4.504 4.350 0.015 0.000 0.296 162 T C 0.049 174.819 174.700 0.116 0.000 0.938 162 T CA -0.211 61.944 62.100 0.092 0.000 1.119 162 T CB 0.266 69.161 68.868 0.046 0.000 0.891 162 T HN 0.552 nan 8.240 nan 0.000 0.526 163 N N 2.494 121.248 118.700 0.090 0.000 2.431 163 N HA 0.070 4.819 4.740 0.015 0.000 0.265 163 N C 0.821 176.293 175.510 -0.063 0.000 1.184 163 N CA -0.365 52.691 53.050 0.010 0.000 0.943 163 N CB 0.438 38.935 38.487 0.017 0.000 1.080 163 N HN 0.636 nan 8.380 nan 0.000 0.477 164 T N 1.500 115.977 114.554 -0.128 0.000 3.248 164 T HA 0.272 4.631 4.350 0.015 0.000 0.271 164 T C 0.497 175.113 174.700 -0.140 0.000 1.005 164 T CA -0.445 61.590 62.100 -0.109 0.000 0.902 164 T CB -0.482 68.333 68.868 -0.087 0.000 1.102 164 T HN 0.349 nan 8.240 nan 0.000 0.548 165 I N 2.510 122.969 120.570 -0.185 0.000 2.396 165 I HA 0.468 4.648 4.170 0.015 0.000 0.289 165 I C 1.317 177.273 176.117 -0.268 0.000 1.056 165 I CA -0.582 60.591 61.300 -0.212 0.000 1.365 165 I CB 0.876 38.734 38.000 -0.237 0.000 1.407 165 I HN 0.346 nan 8.210 nan 0.000 0.509 166 G N 5.343 114.011 108.800 -0.219 0.000 2.535 166 G HA2 0.311 4.280 3.960 0.015 0.000 0.282 166 G HA3 0.311 4.280 3.960 0.015 0.000 0.282 166 G C -1.169 173.499 174.900 -0.387 0.000 1.350 166 G CA -0.237 44.729 45.100 -0.222 0.000 1.039 166 G HN 0.407 nan 8.290 nan 0.000 0.509 167 Y N -0.311 119.921 120.300 -0.113 0.000 2.420 167 Y HA 0.365 4.924 4.550 0.015 0.000 0.334 167 Y C -1.180 174.704 175.900 -0.027 0.000 1.094 167 Y CA -1.996 55.999 58.100 -0.174 0.000 1.126 167 Y CB 2.575 40.942 38.460 -0.155 0.000 1.217 167 Y HN 0.295 nan 8.280 nan 0.000 0.462 168 P HA -0.003 nan 4.420 nan 0.000 0.245 168 P C 0.860 178.134 177.300 -0.043 0.000 1.212 168 P CA 0.885 64.087 63.100 0.169 0.000 0.774 168 P CB 0.100 32.050 31.700 0.416 0.000 0.999 169 A N 1.429 124.193 122.820 -0.095 0.000 1.997 169 A HA -0.223 4.106 4.320 0.015 0.000 0.221 169 A C 2.262 179.715 177.584 -0.220 0.000 1.172 169 A CA 1.646 53.611 52.037 -0.121 0.000 0.645 169 A CB -1.198 17.729 19.000 -0.121 0.000 0.813 169 A HN 0.149 nan 8.150 nan 0.000 0.454 170 K N -1.590 118.531 120.400 -0.466 0.000 2.362 170 K HA -0.068 4.261 4.320 0.015 0.000 0.200 170 K C -0.549 175.864 176.600 -0.312 0.000 1.046 170 K CA 0.214 56.175 56.287 -0.542 0.000 0.952 170 K CB -0.152 31.691 32.500 -1.096 0.000 0.753 170 K HN 0.561 nan 8.250 nan 0.000 0.466 171 Y N 1.329 121.627 120.300 -0.004 0.000 2.359 171 Y HA -0.053 4.508 4.550 0.019 0.000 0.330 171 Y C 1.197 177.088 175.900 -0.014 0.000 1.143 171 Y CA -0.595 57.532 58.100 0.045 0.000 1.318 171 Y CB 0.537 39.047 38.460 0.084 0.000 1.234 171 Y HN -0.037 nan 8.280 nan 0.000 0.522 172 D N 0.605 121.112 120.400 0.178 0.000 2.182 172 D HA -0.165 4.485 4.640 0.015 0.000 0.201 172 D C 1.774 178.060 176.300 -0.024 0.000 0.986 172 D CA 1.885 55.926 54.000 0.068 0.000 0.847 172 D CB -0.081 40.772 40.800 0.088 0.000 0.942 172 D HN 0.578 nan 8.370 nan 0.000 0.467 173 S N -0.845 114.848 115.700 -0.013 0.000 2.561 173 S HA 0.061 4.541 4.470 0.015 0.000 0.225 173 S C 0.799 175.200 174.600 -0.332 0.000 0.977 173 S CA -0.234 57.819 58.200 -0.246 0.000 0.926 173 S CB 0.313 63.527 63.200 0.022 0.000 0.769 173 S HN -0.080 nan 8.310 nan 0.000 0.533 174 V N 2.327 122.180 119.914 -0.101 0.000 2.435 174 V HA 0.421 4.550 4.120 0.015 0.000 0.290 174 V C -0.097 175.949 176.094 -0.080 0.000 1.030 174 V CA -0.970 61.293 62.300 -0.061 0.000 0.881 174 V CB 1.524 33.391 31.823 0.074 0.000 0.983 174 V HN 0.357 nan 8.190 nan 0.000 0.445 175 I N 4.037 124.560 120.570 -0.078 0.000 2.396 175 I HA 0.450 4.629 4.170 0.015 0.000 0.289 175 I C 0.736 176.836 176.117 -0.028 0.000 1.056 175 I CA 0.098 61.366 61.300 -0.053 0.000 1.365 175 I CB 1.171 39.150 38.000 -0.036 0.000 1.407 175 I HN 0.717 nan 8.210 nan 0.000 0.509 176 A N 7.076 129.874 122.820 -0.036 0.000 2.301 176 A HA 0.649 4.978 4.320 0.015 0.000 0.298 176 A C -0.409 177.163 177.584 -0.020 0.000 1.185 176 A CA -0.415 51.598 52.037 -0.040 0.000 0.830 176 A CB 0.686 19.641 19.000 -0.074 0.000 1.112 176 A HN 0.486 nan 8.150 nan 0.000 0.508 177 V N 2.578 122.489 119.914 -0.005 0.000 2.417 177 V HA 0.650 4.779 4.120 0.015 0.000 0.291 177 V C 0.879 176.982 176.094 0.015 0.000 1.024 177 V CA -0.137 62.172 62.300 0.016 0.000 0.861 177 V CB 1.388 33.238 31.823 0.045 0.000 0.985 177 V HN 1.120 nan 8.190 nan 0.000 0.436 178 G N 2.688 111.492 108.800 0.007 0.000 2.461 178 G HA2 0.727 4.697 3.960 0.015 0.000 0.329 178 G HA3 0.727 4.697 3.960 0.015 0.000 0.329 178 G C -0.523 174.396 174.900 0.032 0.000 1.170 178 G CA -0.340 44.759 45.100 -0.003 0.000 0.935 178 G HN 1.079 nan 8.290 nan 0.000 0.492 179 A N -0.420 122.424 122.820 0.040 0.000 2.324 179 A HA 0.781 5.110 4.320 0.015 0.000 0.330 179 A C -0.064 177.507 177.584 -0.020 0.000 1.165 179 A CA -0.440 51.639 52.037 0.070 0.000 0.813 179 A CB 1.402 20.551 19.000 0.249 0.000 1.197 179 A HN 1.924 nan 8.150 nan 0.000 0.484 180 V N 0.066 119.992 119.914 0.021 0.000 3.001 180 V HA 0.819 4.948 4.120 0.015 0.000 0.314 180 V C -0.634 175.498 176.094 0.063 0.000 1.099 180 V CA -0.814 61.493 62.300 0.012 0.000 0.989 180 V CB 1.805 33.657 31.823 0.048 0.000 1.040 180 V HN 0.961 nan 8.190 nan 0.000 0.434 181 D N 1.307 121.723 120.400 0.027 0.000 2.529 181 D HA 0.337 4.986 4.640 0.015 0.000 0.273 181 D C 1.448 177.739 176.300 -0.015 0.000 1.197 181 D CA 0.114 54.132 54.000 0.030 0.000 1.070 181 D CB 0.823 41.594 40.800 -0.048 0.000 1.134 181 D HN 0.821 nan 8.370 nan 0.000 0.590 182 S N -0.880 114.628 115.700 -0.320 0.000 2.440 182 S HA -0.242 4.237 4.470 0.015 0.000 0.238 182 S C 0.941 175.444 174.600 -0.162 0.000 1.010 182 S CA 1.174 59.076 58.200 -0.497 0.000 0.972 182 S CB -0.999 61.680 63.200 -0.870 0.000 0.774 182 S HN 0.554 nan 8.310 nan 0.000 0.501 183 N N 0.507 119.140 118.700 -0.111 0.000 2.336 183 N HA 0.225 4.974 4.740 0.015 0.000 0.189 183 N C -0.220 175.276 175.510 -0.024 0.000 1.113 183 N CA 0.393 53.407 53.050 -0.060 0.000 0.858 183 N CB 0.190 38.641 38.487 -0.061 0.000 0.970 183 N HN 0.261 nan 8.380 nan 0.000 0.471 184 S N -0.308 115.391 115.700 -0.000 0.000 3.482 184 S HA -0.179 4.300 4.470 0.015 0.000 0.294 184 S C -0.557 174.061 174.600 0.031 0.000 1.244 184 S CA 0.375 58.589 58.200 0.023 0.000 0.911 184 S CB -1.787 61.419 63.200 0.009 0.000 1.070 184 S HN 0.538 nan 8.310 nan 0.000 0.614 185 N N 1.167 119.878 118.700 0.018 0.000 2.421 185 N HA 0.345 5.094 4.740 0.015 0.000 0.285 185 N C -0.008 175.512 175.510 0.017 0.000 1.027 185 N CA -0.804 52.270 53.050 0.039 0.000 0.918 185 N CB 0.684 39.168 38.487 -0.004 0.000 1.152 185 N HN 0.285 nan 8.380 nan 0.000 0.485 186 R N 1.894 122.428 120.500 0.056 0.000 2.566 186 R HA 0.023 4.372 4.340 0.015 0.000 0.273 186 R C -0.479 175.702 176.300 -0.200 0.000 0.981 186 R CA -0.139 55.893 56.100 -0.114 0.000 1.091 186 R CB 0.258 30.364 30.300 -0.324 0.000 0.924 186 R HN 0.588 nan 8.270 nan 0.000 0.411 187 A N 3.023 125.648 122.820 -0.324 0.000 2.340 187 A HA 0.116 4.445 4.320 0.015 0.000 0.268 187 A C 1.316 178.545 177.584 -0.593 0.000 1.100 187 A CA 0.183 51.869 52.037 -0.585 0.000 0.803 187 A CB 0.925 19.269 19.000 -1.094 0.000 1.043 187 A HN 0.996 nan 8.150 nan 0.000 0.488 188 S N 1.242 116.649 115.700 -0.489 0.000 2.440 188 S HA -0.190 4.289 4.470 0.015 0.000 0.238 188 S C 1.174 175.673 174.600 -0.169 0.000 1.010 188 S CA 2.047 60.098 58.200 -0.248 0.000 0.972 188 S CB -0.747 62.387 63.200 -0.109 0.000 0.774 188 S HN 1.128 nan 8.310 nan 0.000 0.501 189 F N 0.895 120.836 119.950 -0.016 0.000 2.754 189 F HA 0.522 5.048 4.527 -0.001 0.000 0.297 189 F C 0.981 176.757 175.800 -0.040 0.000 1.122 189 F CA -0.661 57.326 58.000 -0.021 0.000 1.400 189 F CB -1.011 37.983 39.000 -0.009 0.000 1.117 189 F HN 0.102 nan 8.300 nan 0.000 0.587 190 S N 1.714 117.387 115.700 -0.045 0.000 2.506 190 S HA 0.141 4.620 4.470 0.015 0.000 0.291 190 S C 0.590 175.148 174.600 -0.069 0.000 1.230 190 S CA -0.276 57.920 58.200 -0.007 0.000 1.107 190 S CB -0.399 62.718 63.200 -0.138 0.000 0.942 190 S HN 0.368 nan 8.310 nan 0.000 0.502 191 S N 2.920 118.591 115.700 -0.048 0.000 2.560 191 S HA 0.260 4.740 4.470 0.015 0.000 0.276 191 S C 0.139 174.580 174.600 -0.264 0.000 1.350 191 S CA -0.194 57.928 58.200 -0.130 0.000 1.024 191 S CB 0.551 63.685 63.200 -0.109 0.000 0.864 191 S HN 0.831 nan 8.310 nan 0.000 0.536 192 V N -1.259 118.414 119.914 -0.402 0.000 3.001 192 V HA 1.094 5.223 4.120 0.015 0.000 0.314 192 V C 0.120 175.733 176.094 -0.801 0.000 1.099 192 V CA -0.216 61.628 62.300 -0.760 0.000 0.989 192 V CB 1.398 32.510 31.823 -1.185 0.000 1.040 192 V HN 1.179 nan 8.190 nan 0.000 0.434 193 G N 0.247 108.454 108.800 -0.988 0.000 2.328 193 G HA2 0.619 4.588 3.960 0.015 0.000 0.299 193 G HA3 0.619 4.588 3.960 0.015 0.000 0.299 193 G C 0.208 174.987 174.900 -0.202 0.000 1.435 193 G CA 0.016 44.823 45.100 -0.488 0.000 0.865 193 G HN 1.583 nan 8.290 nan 0.000 0.601 194 A N -0.671 122.165 122.820 0.027 0.000 2.070 194 A HA 0.144 4.474 4.320 0.015 0.000 0.220 194 A C 1.791 179.374 177.584 -0.002 0.000 1.159 194 A CA 2.342 54.418 52.037 0.066 0.000 0.656 194 A CB -0.264 18.785 19.000 0.081 0.000 0.800 194 A HN 0.646 nan 8.150 nan 0.000 0.453 195 E N -0.926 119.240 120.200 -0.058 0.000 2.435 195 E HA 0.103 4.462 4.350 0.015 0.000 0.195 195 E C 0.184 176.739 176.600 -0.075 0.000 1.029 195 E CA -0.334 56.026 56.400 -0.068 0.000 0.865 195 E CB -0.092 29.542 29.700 -0.109 0.000 0.833 195 E HN 0.428 nan 8.360 nan 0.000 0.510 196 L N 1.470 122.631 121.223 -0.103 0.000 2.628 196 L HA -0.081 4.268 4.340 0.015 0.000 0.274 196 L C 1.059 177.907 176.870 -0.035 0.000 1.209 196 L CA 0.931 55.714 54.840 -0.095 0.000 0.930 196 L CB 0.566 42.537 42.059 -0.148 0.000 1.183 196 L HN 0.026 nan 8.230 nan 0.000 0.492 197 E N 3.560 123.746 120.200 -0.022 0.000 2.134 197 E HA 0.195 4.554 4.350 0.015 0.000 0.194 197 E C -0.327 176.290 176.600 0.028 0.000 0.937 197 E CA 0.732 57.136 56.400 0.006 0.000 0.874 197 E CB 0.577 30.276 29.700 -0.003 0.000 0.853 197 E HN 0.529 nan 8.360 nan 0.000 0.471 198 V N -1.403 118.526 119.914 0.025 0.000 3.159 198 V HA 0.555 4.684 4.120 0.015 0.000 0.308 198 V C -0.667 175.450 176.094 0.039 0.000 1.190 198 V CA -1.189 61.136 62.300 0.041 0.000 1.037 198 V CB 1.908 33.756 31.823 0.042 0.000 1.060 198 V HN 0.010 nan 8.190 nan 0.000 0.437 199 M N 1.938 121.568 119.600 0.051 0.000 2.578 199 M HA 0.938 5.428 4.480 0.015 0.000 0.321 199 M C -0.144 176.174 176.300 0.030 0.000 1.182 199 M CA -0.343 54.985 55.300 0.046 0.000 0.965 199 M CB 1.724 34.371 32.600 0.078 0.000 1.694 199 M HN 1.284 nan 8.290 nan 0.000 0.461 200 A N 2.548 125.376 122.820 0.014 0.000 2.609 200 A HA 0.851 5.180 4.320 0.015 0.000 0.291 200 A C -2.864 174.661 177.584 -0.098 0.000 1.096 200 A CA -1.409 50.595 52.037 -0.056 0.000 0.684 200 A CB 1.274 20.268 19.000 -0.010 0.000 1.282 200 A HN 0.494 nan 8.150 nan 0.000 0.412 201 P HA 0.217 nan 4.420 nan 0.000 0.260 201 P C 0.711 178.020 177.300 0.016 0.000 1.185 201 P CA 1.106 64.091 63.100 -0.191 0.000 0.763 201 P CB 0.678 32.038 31.700 -0.568 0.000 0.776 202 G N 2.219 111.128 108.800 0.182 0.000 2.989 202 G HA2 0.378 4.347 3.960 0.015 0.000 0.221 202 G HA3 0.378 4.347 3.960 0.015 0.000 0.221 202 G C 0.069 175.200 174.900 0.386 0.000 1.050 202 G CA 0.193 45.464 45.100 0.285 0.000 0.913 202 G HN 0.665 nan 8.290 nan 0.000 0.587 203 A N 0.100 123.145 122.820 0.375 0.000 2.276 203 A HA 0.621 4.950 4.320 0.015 0.000 0.316 203 A C 1.284 179.077 177.584 0.347 0.000 1.229 203 A CA 0.356 52.617 52.037 0.374 0.000 0.851 203 A CB 0.400 19.546 19.000 0.243 0.000 1.165 203 A HN 1.608 nan 8.150 nan 0.000 0.513 204 G N 1.085 110.058 108.800 0.288 0.000 2.198 204 G HA2 -0.032 3.937 3.960 0.015 0.000 0.260 204 G HA3 -0.032 3.937 3.960 0.015 0.000 0.260 204 G C 0.436 175.575 174.900 0.399 0.000 1.025 204 G CA 0.485 45.753 45.100 0.281 0.000 0.769 204 G HN 2.280 nan 8.290 nan 0.000 0.507 205 V N -0.402 119.740 119.914 0.379 0.000 2.470 205 V HA 0.653 4.782 4.120 0.015 0.000 0.276 205 V C 0.202 176.546 176.094 0.416 0.000 1.040 205 V CA -1.249 61.264 62.300 0.355 0.000 1.008 205 V CB 0.878 32.881 31.823 0.300 0.000 0.990 205 V HN 0.546 nan 8.190 nan 0.000 0.477 206 Y N 5.762 126.165 120.300 0.172 0.000 2.327 206 Y HA 0.650 5.207 4.550 0.011 0.000 0.336 206 Y C 0.425 176.300 175.900 -0.043 0.000 1.035 206 Y CA 0.695 58.872 58.100 0.128 0.000 1.165 206 Y CB 1.308 39.833 38.460 0.108 0.000 1.181 206 Y HN 0.996 nan 8.280 nan 0.000 0.494 207 S N 2.247 117.651 115.700 -0.493 0.000 2.776 207 S HA 0.483 4.962 4.470 0.015 0.000 0.292 207 S C -1.031 173.309 174.600 -0.433 0.000 1.187 207 S CA -0.391 57.433 58.200 -0.627 0.000 0.834 207 S CB 0.679 63.238 63.200 -1.068 0.000 1.199 207 S HN 0.778 nan 8.310 nan 0.000 0.514 208 T N 0.706 115.062 114.554 -0.330 0.000 2.916 208 T HA 0.480 4.839 4.350 0.015 0.000 0.303 208 T C -0.933 173.671 174.700 -0.160 0.000 1.025 208 T CA 0.133 62.005 62.100 -0.380 0.000 1.142 208 T CB 0.273 68.701 68.868 -0.733 0.000 0.947 208 T HN 0.470 nan 8.240 nan 0.000 0.544 209 Y N 2.797 122.943 120.300 -0.256 0.000 2.477 209 Y HA 0.455 5.014 4.550 0.015 0.000 0.347 209 Y C -2.626 173.255 175.900 -0.031 0.000 0.981 209 Y CA -2.648 55.411 58.100 -0.068 0.000 1.033 209 Y CB 2.171 40.635 38.460 0.006 0.000 1.245 209 Y HN 0.537 nan 8.280 nan 0.000 0.455 210 P HA -0.043 nan 4.420 nan 0.000 0.261 210 P C -0.712 176.528 177.300 -0.099 0.000 1.158 210 P CA 1.673 64.639 63.100 -0.225 0.000 0.758 210 P CB 0.132 31.612 31.700 -0.366 0.000 0.763 211 T N 2.880 117.375 114.554 -0.100 0.000 3.599 211 T HA -0.135 4.224 4.350 0.015 0.000 0.405 211 T C 0.218 174.816 174.700 -0.170 0.000 0.764 211 T CA -0.064 61.967 62.100 -0.114 0.000 2.142 211 T CB -2.210 66.617 68.868 -0.069 0.000 1.737 211 T HN 0.725 nan 8.240 nan 0.000 0.773 212 N N -0.458 118.028 118.700 -0.357 0.000 2.701 212 N HA -0.193 4.556 4.740 0.015 0.000 0.257 212 N C 0.235 175.488 175.510 -0.428 0.000 0.969 212 N CA 1.873 54.538 53.050 -0.642 0.000 0.786 212 N CB -0.625 37.621 38.487 -0.401 0.000 0.917 212 N HN 0.883 nan 8.380 nan 0.000 0.541 213 T N -1.348 113.009 114.554 -0.328 0.000 2.693 213 T HA 0.723 5.082 4.350 0.015 0.000 0.278 213 T C -1.551 172.820 174.700 -0.548 0.000 0.994 213 T CA -0.485 61.483 62.100 -0.221 0.000 1.033 213 T CB 0.973 69.861 68.868 0.032 0.000 1.342 213 T HN 0.094 nan 8.240 nan 0.000 0.538 214 Y N -0.355 120.003 120.300 0.095 0.000 2.504 214 Y HA 0.744 5.303 4.550 0.013 0.000 0.344 214 Y C 0.097 175.932 175.900 -0.108 0.000 1.023 214 Y CA -0.937 57.086 58.100 -0.129 0.000 1.020 214 Y CB 2.129 40.319 38.460 -0.450 0.000 1.282 214 Y HN 0.866 nan 8.280 nan 0.000 0.454 215 A N 0.693 123.499 122.820 -0.024 0.000 2.532 215 A HA 0.894 5.223 4.320 0.015 0.000 0.290 215 A C -1.083 176.657 177.584 0.260 0.000 1.143 215 A CA -0.877 51.178 52.037 0.029 0.000 0.728 215 A CB 1.497 20.214 19.000 -0.473 0.000 1.317 215 A HN 0.563 nan 8.150 nan 0.000 0.414 216 T N 0.984 115.691 114.554 0.255 0.000 2.794 216 T HA 0.626 4.985 4.350 0.015 0.000 0.280 216 T C -1.012 173.720 174.700 0.053 0.000 0.987 216 T CA -0.024 62.260 62.100 0.307 0.000 0.993 216 T CB 0.632 69.662 68.868 0.271 0.000 0.939 216 T HN 0.412 nan 8.240 nan 0.000 0.449 217 L N 3.441 124.668 121.223 0.007 0.000 2.359 217 L HA 0.616 4.966 4.340 0.015 0.000 0.256 217 L C -0.702 176.156 176.870 -0.021 0.000 1.026 217 L CA -0.758 53.985 54.840 -0.161 0.000 0.828 217 L CB 2.386 44.127 42.059 -0.530 0.000 1.406 217 L HN 0.471 nan 8.230 nan 0.000 0.413 218 N N 0.462 119.118 118.700 -0.073 0.000 2.284 218 N HA 0.873 5.622 4.740 0.015 0.000 0.300 218 N C -0.585 174.739 175.510 -0.309 0.000 1.047 218 N CA -0.172 52.831 53.050 -0.078 0.000 0.821 218 N CB 2.312 40.749 38.487 -0.084 0.000 1.337 218 N HN 0.799 nan 8.380 nan 0.000 0.482 219 G N -0.550 108.077 108.800 -0.290 0.000 2.347 219 G HA2 -0.017 3.953 3.960 0.015 0.000 0.303 219 G HA3 -0.017 3.953 3.960 0.015 0.000 0.303 219 G C 0.015 174.954 174.900 0.065 0.000 1.481 219 G CA -0.545 44.355 45.100 -0.334 0.000 0.914 219 G HN 0.295 nan 8.290 nan 0.000 0.638 220 T N 0.567 115.179 114.554 0.098 0.000 3.085 220 T HA 0.054 4.413 4.350 0.015 0.000 0.263 220 T C 2.481 177.248 174.700 0.111 0.000 1.127 220 T CA 1.668 63.862 62.100 0.157 0.000 1.103 220 T CB -0.097 68.848 68.868 0.129 0.000 0.921 220 T HN 0.410 nan 8.240 nan 0.000 0.510 221 S N 1.371 117.125 115.700 0.091 0.000 2.474 221 S HA 0.031 4.510 4.470 0.015 0.000 0.235 221 S C 1.915 176.557 174.600 0.070 0.000 0.997 221 S CA 0.681 58.942 58.200 0.102 0.000 0.949 221 S CB -0.106 63.216 63.200 0.203 0.000 0.766 221 S HN 0.516 nan 8.310 nan 0.000 0.517 222 M N -0.346 119.318 119.600 0.106 0.000 2.516 222 M HA 0.336 4.825 4.480 0.015 0.000 0.259 222 M C 2.115 178.562 176.300 0.245 0.000 1.146 222 M CA 0.491 55.883 55.300 0.153 0.000 1.122 222 M CB -1.020 31.698 32.600 0.196 0.000 1.341 222 M HN 0.217 nan 8.290 nan 0.000 0.478 223 A N 0.780 123.731 122.820 0.219 0.000 1.929 223 A HA -0.055 4.274 4.320 0.015 0.000 0.216 223 A C 2.489 180.195 177.584 0.204 0.000 1.176 223 A CA 1.877 54.049 52.037 0.226 0.000 0.628 223 A CB -0.718 18.367 19.000 0.143 0.000 0.816 223 A HN 0.440 nan 8.150 nan 0.000 0.444 224 S N 0.165 115.946 115.700 0.135 0.000 2.359 224 S HA -0.115 4.364 4.470 0.015 0.000 0.222 224 S C -0.239 174.411 174.600 0.084 0.000 1.038 224 S CA 1.811 60.069 58.200 0.096 0.000 1.051 224 S CB -0.902 62.342 63.200 0.074 0.000 0.944 224 S HN 0.455 nan 8.310 nan 0.000 0.433 225 P HA -0.126 nan 4.420 nan 0.000 0.218 225 P C 0.614 177.893 177.300 -0.035 0.000 1.146 225 P CA 1.514 64.603 63.100 -0.018 0.000 0.813 225 P CB -0.324 31.326 31.700 -0.084 0.000 0.778 226 H N -0.931 118.145 119.070 0.011 0.000 2.387 226 H HA -0.060 4.504 4.556 0.013 0.000 0.299 226 H C 1.874 177.212 175.328 0.017 0.000 1.090 226 H CA 1.309 57.361 56.048 0.005 0.000 1.332 226 H CB -0.423 29.339 29.762 0.001 0.000 1.386 226 H HN -0.083 nan 8.280 nan 0.000 0.516 227 V N 0.071 120.074 119.914 0.148 0.000 2.649 227 V HA -0.087 4.042 4.120 0.015 0.000 0.248 227 V C 2.445 178.580 176.094 0.069 0.000 1.054 227 V CA 1.180 63.537 62.300 0.095 0.000 1.073 227 V CB -0.627 31.243 31.823 0.078 0.000 0.699 227 V HN 0.519 nan 8.190 nan 0.000 0.463 228 A N 0.894 123.750 122.820 0.059 0.000 1.969 228 A HA -0.031 4.298 4.320 0.015 0.000 0.218 228 A C 2.326 179.936 177.584 0.044 0.000 1.169 228 A CA 1.824 53.891 52.037 0.049 0.000 0.635 228 A CB -0.879 18.147 19.000 0.043 0.000 0.810 228 A HN 0.520 nan 8.150 nan 0.000 0.445 229 G N -1.070 107.749 108.800 0.033 0.000 2.494 229 G HA2 0.193 4.162 3.960 0.015 0.000 0.216 229 G HA3 0.193 4.162 3.960 0.015 0.000 0.216 229 G C 1.590 176.516 174.900 0.043 0.000 1.140 229 G CA 0.995 46.112 45.100 0.027 0.000 0.801 229 G HN 0.694 nan 8.290 nan 0.000 0.536 230 A N 1.184 124.038 122.820 0.056 0.000 1.969 230 A HA 0.380 4.710 4.320 0.015 0.000 0.218 230 A C 2.738 180.353 177.584 0.051 0.000 1.169 230 A CA 1.873 53.945 52.037 0.058 0.000 0.635 230 A CB -0.568 18.473 19.000 0.067 0.000 0.810 230 A HN 0.603 nan 8.150 nan 0.000 0.445 231 A N 0.081 122.932 122.820 0.052 0.000 1.902 231 A HA 0.144 4.473 4.320 0.015 0.000 0.217 231 A C 2.494 180.106 177.584 0.047 0.000 1.181 231 A CA 2.068 54.136 52.037 0.052 0.000 0.623 231 A CB -0.993 18.040 19.000 0.055 0.000 0.818 231 A HN 1.018 nan 8.150 nan 0.000 0.443 232 A N -0.889 121.960 122.820 0.047 0.000 1.930 232 A HA 0.023 4.352 4.320 0.015 0.000 0.217 232 A C 2.048 179.657 177.584 0.041 0.000 1.175 232 A CA 1.624 53.689 52.037 0.047 0.000 0.627 232 A CB -0.527 18.504 19.000 0.052 0.000 0.815 232 A HN 0.403 nan 8.150 nan 0.000 0.443 233 L N 0.053 121.302 121.223 0.043 0.000 1.989 233 L HA -0.154 4.195 4.340 0.015 0.000 0.211 233 L C 2.407 179.273 176.870 -0.007 0.000 1.071 233 L CA 1.727 56.592 54.840 0.042 0.000 0.749 233 L CB -0.620 41.471 42.059 0.052 0.000 0.890 233 L HN 0.440 nan 8.230 nan 0.000 0.431 234 I N -1.699 118.871 120.570 0.000 0.000 2.286 234 I HA -0.297 3.882 4.170 0.015 0.000 0.248 234 I C 2.185 178.285 176.117 -0.028 0.000 1.115 234 I CA 0.627 61.919 61.300 -0.013 0.000 1.392 234 I CB -0.312 37.714 38.000 0.042 0.000 1.065 234 I HN 0.209 nan 8.210 nan 0.000 0.418 235 L N 0.757 121.982 121.223 0.003 0.000 2.141 235 L HA -0.152 4.197 4.340 0.015 0.000 0.209 235 L C 2.703 179.562 176.870 -0.019 0.000 1.094 235 L CA 1.906 56.752 54.840 0.009 0.000 0.763 235 L CB -0.939 41.137 42.059 0.029 0.000 0.908 235 L HN 0.311 nan 8.230 nan 0.000 0.437 236 S N -2.362 113.324 115.700 -0.023 0.000 2.561 236 S HA -0.063 4.416 4.470 0.015 0.000 0.225 236 S C 1.890 176.426 174.600 -0.107 0.000 0.977 236 S CA 0.337 58.540 58.200 0.005 0.000 0.926 236 S CB 0.010 63.264 63.200 0.090 0.000 0.769 236 S HN 0.303 nan 8.310 nan 0.000 0.533 237 K N 0.962 121.141 120.400 -0.369 0.000 2.225 237 K HA 0.116 4.446 4.320 0.015 0.000 0.204 237 K C -0.134 176.050 176.600 -0.694 0.000 1.047 237 K CA 0.713 56.478 56.287 -0.871 0.000 0.970 237 K CB 0.152 31.940 32.500 -1.186 0.000 0.939 237 K HN 0.451 nan 8.250 nan 0.000 0.472 238 H N 1.113 120.086 119.070 -0.163 0.000 2.645 238 H HA 0.225 4.790 4.556 0.015 0.000 0.257 238 H C -2.143 173.154 175.328 -0.051 0.000 1.269 238 H CA -1.917 54.077 56.048 -0.090 0.000 1.409 238 H CB 1.453 31.168 29.762 -0.079 0.000 1.434 238 H HN 0.068 nan 8.280 nan 0.000 0.505 239 P HA -0.119 nan 4.420 nan 0.000 0.230 239 P C 1.179 178.499 177.300 0.034 0.000 1.158 239 P CA 0.820 63.937 63.100 0.029 0.000 0.769 239 P CB 0.364 32.077 31.700 0.021 0.000 0.807 240 N N -0.264 118.464 118.700 0.046 0.000 2.415 240 N HA -0.020 4.729 4.740 0.015 0.000 0.176 240 N C 0.791 176.313 175.510 0.020 0.000 1.042 240 N CA 0.102 53.168 53.050 0.028 0.000 0.902 240 N CB -0.725 37.778 38.487 0.026 0.000 0.986 240 N HN 0.160 nan 8.380 nan 0.000 0.447 241 L N 2.157 123.400 121.223 0.035 0.000 2.536 241 L HA -0.043 4.306 4.340 0.015 0.000 0.294 241 L C 1.163 178.041 176.870 0.013 0.000 1.257 241 L CA 0.050 54.902 54.840 0.019 0.000 0.850 241 L CB 0.111 42.193 42.059 0.037 0.000 1.105 241 L HN 0.256 nan 8.230 nan 0.000 0.517 242 S N 1.181 116.883 115.700 0.004 0.000 2.722 242 S HA 0.553 5.032 4.470 0.015 0.000 0.292 242 S C 0.848 175.461 174.600 0.021 0.000 1.135 242 S CA -0.276 57.921 58.200 -0.005 0.000 1.003 242 S CB 1.794 64.976 63.200 -0.030 0.000 1.067 242 S HN 0.684 nan 8.310 nan 0.000 0.546 243 A N 2.192 125.027 122.820 0.024 0.000 1.849 243 A HA -0.104 4.225 4.320 0.015 0.000 0.217 243 A C 2.388 180.077 177.584 0.174 0.000 1.202 243 A CA 2.657 54.764 52.037 0.117 0.000 0.629 243 A CB -2.033 17.066 19.000 0.165 0.000 0.834 243 A HN 1.397 nan 8.150 nan 0.000 0.447 244 S N 0.213 115.996 115.700 0.138 0.000 2.407 244 S HA -0.318 4.161 4.470 0.015 0.000 0.235 244 S C 1.910 176.574 174.600 0.106 0.000 1.036 244 S CA 1.742 60.050 58.200 0.180 0.000 1.013 244 S CB -0.647 62.602 63.200 0.081 0.000 0.820 244 S HN 0.744 nan 8.310 nan 0.000 0.476 245 Q N 0.673 120.508 119.800 0.059 0.000 2.020 245 Q HA 0.015 4.364 4.340 0.015 0.000 0.198 245 Q C 2.491 178.517 176.000 0.042 0.000 0.974 245 Q CA 1.354 57.177 55.803 0.033 0.000 0.829 245 Q CB -0.633 28.109 28.738 0.006 0.000 0.894 245 Q HN 0.442 nan 8.270 nan 0.000 0.433 246 V N 1.582 121.529 119.914 0.054 0.000 2.282 246 V HA -0.318 3.812 4.120 0.015 0.000 0.249 246 V C 2.491 178.623 176.094 0.063 0.000 1.057 246 V CA 2.146 64.481 62.300 0.058 0.000 1.032 246 V CB -0.659 31.204 31.823 0.067 0.000 0.645 246 V HN 0.348 nan 8.190 nan 0.000 0.447 247 R N 0.335 120.885 120.500 0.083 0.000 2.083 247 R HA -0.239 4.110 4.340 0.015 0.000 0.237 247 R C 2.342 178.677 176.300 0.059 0.000 1.137 247 R CA 2.275 58.420 56.100 0.075 0.000 0.951 247 R CB -0.616 29.745 30.300 0.102 0.000 0.851 247 R HN 0.745 nan 8.270 nan 0.000 0.434 248 N N 0.425 119.162 118.700 0.062 0.000 2.166 248 N HA -0.192 4.557 4.740 0.015 0.000 0.186 248 N C 1.439 176.972 175.510 0.037 0.000 1.019 248 N CA 1.067 54.145 53.050 0.047 0.000 0.856 248 N CB -0.005 38.507 38.487 0.042 0.000 0.993 248 N HN 0.289 nan 8.380 nan 0.000 0.426 249 R N -0.003 120.517 120.500 0.033 0.000 2.148 249 R HA -0.056 4.293 4.340 0.015 0.000 0.227 249 R C 2.033 178.355 176.300 0.037 0.000 1.103 249 R CA 0.406 56.523 56.100 0.028 0.000 0.983 249 R CB -0.435 29.879 30.300 0.023 0.000 0.874 249 R HN 0.243 nan 8.270 nan 0.000 0.451 250 L N 1.424 122.673 121.223 0.042 0.000 2.005 250 L HA -0.124 4.225 4.340 0.015 0.000 0.207 250 L C 2.572 179.469 176.870 0.046 0.000 1.072 250 L CA 2.258 57.125 54.840 0.045 0.000 0.744 250 L CB -1.009 41.077 42.059 0.046 0.000 0.895 250 L HN 0.248 nan 8.230 nan 0.000 0.433 251 S N -2.301 113.426 115.700 0.045 0.000 2.478 251 S HA -0.065 4.414 4.470 0.015 0.000 0.222 251 S C 1.979 176.610 174.600 0.052 0.000 1.008 251 S CA 0.680 58.909 58.200 0.050 0.000 0.928 251 S CB -0.450 62.778 63.200 0.047 0.000 0.781 251 S HN 0.479 nan 8.310 nan 0.000 0.518 252 S N 1.714 117.439 115.700 0.043 0.000 2.496 252 S HA -0.022 4.458 4.470 0.015 0.000 0.224 252 S C 1.615 176.238 174.600 0.037 0.000 0.996 252 S CA 0.911 59.134 58.200 0.038 0.000 0.927 252 S CB -0.792 62.425 63.200 0.028 0.000 0.774 252 S HN 0.747 nan 8.310 nan 0.000 0.524 253 T N -1.256 113.322 114.554 0.040 0.000 3.132 253 T HA 0.659 5.018 4.350 0.015 0.000 0.274 253 T C 0.461 175.189 174.700 0.047 0.000 1.011 253 T CA 0.074 62.197 62.100 0.039 0.000 0.899 253 T CB 0.138 69.027 68.868 0.034 0.000 1.089 253 T HN 0.492 nan 8.240 nan 0.000 0.543 254 A N 1.602 124.456 122.820 0.055 0.000 2.445 254 A HA 0.510 4.839 4.320 0.015 0.000 0.242 254 A C 0.579 178.205 177.584 0.070 0.000 1.075 254 A CA -0.189 51.884 52.037 0.060 0.000 0.777 254 A CB -0.131 18.908 19.000 0.066 0.000 1.013 254 A HN 0.393 nan 8.150 nan 0.000 0.493 255 T N 2.541 117.129 114.554 0.056 0.000 2.779 255 T HA 0.219 4.578 4.350 0.015 0.000 0.296 255 T C -0.181 174.554 174.700 0.057 0.000 0.938 255 T CA 0.504 62.638 62.100 0.057 0.000 1.119 255 T CB -0.303 68.582 68.868 0.028 0.000 0.891 255 T HN 0.409 nan 8.240 nan 0.000 0.526 256 Y N 4.259 124.538 120.300 -0.036 0.000 2.632 256 Y HA 0.128 4.689 4.550 0.018 0.000 0.329 256 Y C 0.579 176.393 175.900 -0.142 0.000 1.174 256 Y CA -0.189 57.872 58.100 -0.065 0.000 1.469 256 Y CB 0.145 38.575 38.460 -0.051 0.000 1.242 256 Y HN 0.623 nan 8.280 nan 0.000 0.540 257 L N 5.032 125.748 121.223 -0.845 0.000 2.878 257 L HA 0.490 4.839 4.340 0.015 0.000 0.253 257 L C 0.965 176.986 176.870 -1.415 0.000 1.135 257 L CA 0.428 54.696 54.840 -0.953 0.000 0.943 257 L CB 0.263 41.804 42.059 -0.862 0.000 1.307 257 L HN 0.889 nan 8.230 nan 0.000 0.545 258 G N -0.597 107.258 108.800 -1.574 0.000 2.339 258 G HA2 -0.030 3.939 3.960 0.015 0.000 0.275 258 G HA3 -0.030 3.939 3.960 0.015 0.000 0.275 258 G C -1.171 173.560 174.900 -0.283 0.000 1.323 258 G CA -0.313 44.255 45.100 -0.887 0.000 0.927 258 G HN -0.209 nan 8.290 nan 0.000 0.486 259 S N -0.128 115.674 115.700 0.170 0.000 2.593 259 S HA 0.285 4.764 4.470 0.015 0.000 0.300 259 S C 1.992 176.842 174.600 0.418 0.000 1.267 259 S CA 0.900 59.310 58.200 0.350 0.000 1.065 259 S CB 0.336 63.802 63.200 0.443 0.000 0.807 259 S HN 1.783 nan 8.310 nan 0.000 0.499 260 S N 5.090 120.982 115.700 0.321 0.000 2.419 260 S HA -0.159 4.321 4.470 0.015 0.000 0.235 260 S C 1.413 176.143 174.600 0.217 0.000 1.019 260 S CA 1.024 59.374 58.200 0.249 0.000 0.982 260 S CB -0.591 62.729 63.200 0.199 0.000 0.789 260 S HN 0.814 nan 8.310 nan 0.000 0.490 261 F N 1.330 121.342 119.950 0.102 0.000 2.333 261 F HA 0.029 4.567 4.527 0.019 0.000 0.300 261 F C 1.429 177.081 175.800 -0.246 0.000 1.083 261 F CA 0.669 58.617 58.000 -0.086 0.000 1.395 261 F CB -0.124 38.788 39.000 -0.147 0.000 1.056 261 F HN 0.142 nan 8.300 nan 0.000 0.529 262 Y N -3.195 117.070 120.300 -0.060 0.000 2.581 262 Y HA 0.123 4.679 4.550 0.010 0.000 0.271 262 Y C 0.721 176.309 175.900 -0.520 0.000 1.100 262 Y CA 0.342 58.220 58.100 -0.370 0.000 1.281 262 Y CB -0.194 38.001 38.460 -0.442 0.000 1.237 262 Y HN -0.066 nan 8.280 nan 0.000 0.514 263 Y N -0.543 119.802 120.300 0.076 0.000 2.588 263 Y HA 0.490 5.053 4.550 0.022 0.000 0.247 263 Y C 1.535 177.427 175.900 -0.013 0.000 1.157 263 Y CA -0.430 57.665 58.100 -0.008 0.000 1.215 263 Y CB 0.258 38.675 38.460 -0.071 0.000 1.245 263 Y HN 0.127 nan 8.280 nan 0.000 0.534 264 G N 1.353 110.229 108.800 0.126 0.000 2.596 264 G HA2 -0.455 3.514 3.960 0.015 0.000 0.295 264 G HA3 -0.455 3.514 3.960 0.015 0.000 0.295 264 G C 1.009 175.988 174.900 0.131 0.000 1.240 264 G CA 0.914 46.069 45.100 0.093 0.000 0.985 264 G HN 0.302 nan 8.290 nan 0.000 0.555 265 K N 1.372 121.837 120.400 0.109 0.000 2.365 265 K HA 0.452 4.781 4.320 0.015 0.000 0.197 265 K C 1.230 177.905 176.600 0.124 0.000 1.042 265 K CA 1.807 58.171 56.287 0.129 0.000 0.987 265 K CB -0.141 32.419 32.500 0.099 0.000 0.779 265 K HN 1.929 nan 8.250 nan 0.000 0.484 266 G N -0.300 108.554 108.800 0.091 0.000 2.343 266 G HA2 -0.089 3.880 3.960 0.015 0.000 0.465 266 G HA3 -0.089 3.880 3.960 0.015 0.000 0.465 266 G C -1.900 173.034 174.900 0.056 0.000 1.282 266 G CA -0.757 44.371 45.100 0.048 0.000 0.996 266 G HN 0.091 nan 8.290 nan 0.000 0.521 267 L N 1.266 122.510 121.223 0.035 0.000 2.410 267 L HA 0.643 4.992 4.340 0.015 0.000 0.273 267 L C 1.217 178.109 176.870 0.036 0.000 1.152 267 L CA -0.540 54.322 54.840 0.036 0.000 0.855 267 L CB 0.306 42.379 42.059 0.023 0.000 1.129 267 L HN 0.712 nan 8.230 nan 0.000 0.463 268 I N 1.855 122.447 120.570 0.036 0.000 2.696 268 I HA 0.298 4.477 4.170 0.015 0.000 0.284 268 I C -0.089 176.052 176.117 0.039 0.000 1.129 268 I CA -0.152 61.173 61.300 0.041 0.000 1.410 268 I CB 0.458 38.486 38.000 0.046 0.000 1.399 268 I HN 0.710 nan 8.210 nan 0.000 0.579 269 N N 4.510 123.236 118.700 0.043 0.000 2.576 269 N HA 0.269 5.018 4.740 0.015 0.000 0.269 269 N C 0.208 175.746 175.510 0.046 0.000 1.058 269 N CA -0.705 52.371 53.050 0.043 0.000 0.860 269 N CB 1.727 40.238 38.487 0.040 0.000 1.249 269 N HN 0.569 nan 8.380 nan 0.000 0.525 270 V N 2.359 122.303 119.914 0.050 0.000 2.490 270 V HA -0.141 3.989 4.120 0.015 0.000 0.250 270 V C 2.162 178.286 176.094 0.050 0.000 1.061 270 V CA 1.665 63.996 62.300 0.052 0.000 1.064 270 V CB -0.516 31.342 31.823 0.058 0.000 0.670 270 V HN 0.710 nan 8.190 nan 0.000 0.461 271 E N 0.583 120.814 120.200 0.052 0.000 2.106 271 E HA -0.198 4.161 4.350 0.015 0.000 0.192 271 E C 2.196 178.825 176.600 0.048 0.000 0.984 271 E CA 1.366 57.798 56.400 0.053 0.000 0.806 271 E CB -0.092 29.640 29.700 0.053 0.000 0.750 271 E HN 0.594 nan 8.360 nan 0.000 0.458 272 A N 0.780 123.627 122.820 0.044 0.000 1.935 272 A HA 0.157 4.486 4.320 0.015 0.000 0.214 272 A C 2.235 179.843 177.584 0.040 0.000 1.178 272 A CA 1.076 53.137 52.037 0.040 0.000 0.640 272 A CB -0.251 18.771 19.000 0.036 0.000 0.825 272 A HN 0.329 nan 8.150 nan 0.000 0.447 273 A N -0.489 122.356 122.820 0.042 0.000 2.119 273 A HA 0.404 4.733 4.320 0.015 0.000 0.216 273 A C 1.965 179.581 177.584 0.052 0.000 1.152 273 A CA 1.248 53.310 52.037 0.043 0.000 0.708 273 A CB -0.489 18.538 19.000 0.044 0.000 0.805 273 A HN 0.937 nan 8.150 nan 0.000 0.460 274 A N -1.600 121.252 122.820 0.054 0.000 2.337 274 A HA 0.415 4.744 4.320 0.015 0.000 0.227 274 A C 0.653 178.320 177.584 0.138 0.000 1.259 274 A CA 0.299 52.374 52.037 0.063 0.000 0.870 274 A CB -0.164 18.829 19.000 -0.012 0.000 0.927 274 A HN 0.463 nan 8.150 nan 0.000 0.497 275 Q N 0.000 119.860 119.800 0.100 0.000 2.315 275 Q HA 0.000 4.349 4.340 0.015 0.000 0.214 275 Q CA 0.000 55.857 55.803 0.090 0.000 1.022 275 Q CB 0.000 28.837 28.738 0.164 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481