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 1c3l_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 AAAGNSGSSG 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 0.000 177.568 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 Q N 1.394 121.181 119.800 -0.021 0.000 2.278 2 Q HA 0.592 4.948 4.340 0.027 0.000 0.257 2 Q C -0.932 175.054 176.000 -0.024 0.000 0.928 2 Q CA -0.066 55.718 55.803 -0.031 0.000 0.932 2 Q CB 1.038 29.766 28.738 -0.016 0.000 1.221 2 Q HN 0.310 nan 8.270 nan 0.000 0.434 3 T N 2.736 117.272 114.554 -0.030 0.000 2.882 3 T HA 0.379 4.745 4.350 0.027 0.000 0.287 3 T C -0.773 173.943 174.700 0.027 0.000 0.992 3 T CA -0.466 61.638 62.100 0.006 0.000 1.076 3 T CB 1.064 69.962 68.868 0.051 0.000 0.961 3 T HN 0.421 nan 8.240 nan 0.000 0.490 4 V N 6.154 126.089 119.914 0.034 0.000 2.313 4 V HA 0.302 4.438 4.120 0.027 0.000 0.278 4 V C -2.097 174.036 176.094 0.066 0.000 1.017 4 V CA -1.860 60.465 62.300 0.042 0.000 0.823 4 V CB 0.709 32.553 31.823 0.034 0.000 1.010 4 V HN 0.748 nan 8.190 nan 0.000 0.443 5 P HA 0.046 nan 4.420 nan 0.000 0.268 5 P C 0.615 177.937 177.300 0.037 0.000 1.205 5 P CA -0.179 62.969 63.100 0.080 0.000 0.771 5 P CB 0.309 32.041 31.700 0.054 0.000 0.858 6 Y N 1.204 121.551 120.300 0.079 0.000 2.298 6 Y HA -0.146 4.417 4.550 0.022 0.000 0.287 6 Y C 2.056 177.991 175.900 0.059 0.000 1.164 6 Y CA 1.691 59.823 58.100 0.054 0.000 1.229 6 Y CB -1.630 36.852 38.460 0.036 0.000 0.977 6 Y HN 0.373 nan 8.280 nan 0.000 0.538 7 G N 1.101 109.520 108.800 -0.635 0.000 2.448 7 G HA2 -0.184 3.792 3.960 0.027 0.000 0.219 7 G HA3 -0.184 3.792 3.960 0.027 0.000 0.219 7 G C 1.376 176.249 174.900 -0.045 0.000 1.127 7 G CA 1.150 46.004 45.100 -0.410 0.000 0.766 7 G HN 0.377 nan 8.290 nan 0.000 0.552 8 I N 2.123 122.713 120.570 0.032 0.000 2.113 8 I HA -0.053 4.133 4.170 0.027 0.000 0.238 8 I C 0.170 176.326 176.117 0.064 0.000 1.070 8 I CA 0.489 61.832 61.300 0.071 0.000 1.332 8 I CB -1.691 36.340 38.000 0.052 0.000 1.044 8 I HN 0.119 nan 8.210 nan 0.000 0.402 9 P HA -0.108 nan 4.420 nan 0.000 0.219 9 P C 2.151 179.493 177.300 0.070 0.000 1.150 9 P CA 0.901 64.041 63.100 0.066 0.000 0.814 9 P CB 0.006 31.748 31.700 0.070 0.000 0.787 10 L N 1.083 122.358 121.223 0.087 0.000 2.081 10 L HA -0.129 4.227 4.340 0.027 0.000 0.212 10 L C 2.179 179.081 176.870 0.053 0.000 1.080 10 L CA 1.807 56.700 54.840 0.088 0.000 0.754 10 L CB -1.291 40.854 42.059 0.144 0.000 0.893 10 L HN -0.020 nan 8.230 nan 0.000 0.433 11 I N -4.714 115.880 120.570 0.041 0.000 3.883 11 I HA 0.116 4.302 4.170 0.027 0.000 0.326 11 I C 0.662 176.813 176.117 0.055 0.000 1.283 11 I CA 0.016 61.341 61.300 0.042 0.000 1.161 11 I CB -0.277 37.750 38.000 0.045 0.000 1.012 11 I HN 0.151 nan 8.210 nan 0.000 0.421 12 K N 0.599 121.033 120.400 0.057 0.000 3.251 12 K HA -0.197 4.139 4.320 0.027 0.000 0.282 12 K C 1.156 177.795 176.600 0.065 0.000 1.201 12 K CA 0.438 56.760 56.287 0.058 0.000 0.827 12 K CB -1.842 30.690 32.500 0.054 0.000 1.286 12 K HN 0.619 nan 8.250 nan 0.000 0.503 13 A N 1.397 124.259 122.820 0.070 0.000 2.015 13 A HA -0.205 4.131 4.320 0.027 0.000 0.219 13 A C 1.896 179.520 177.584 0.067 0.000 1.163 13 A CA 1.831 53.912 52.037 0.074 0.000 0.646 13 A CB -0.208 18.838 19.000 0.078 0.000 0.806 13 A HN 0.575 nan 8.150 nan 0.000 0.448 14 D N 0.535 120.970 120.400 0.058 0.000 2.178 14 D HA -0.189 4.467 4.640 0.027 0.000 0.201 14 D C 1.488 177.818 176.300 0.050 0.000 0.980 14 D CA 1.360 55.390 54.000 0.049 0.000 0.842 14 D CB -0.458 40.368 40.800 0.043 0.000 0.948 14 D HN 0.449 nan 8.370 nan 0.000 0.472 15 K N 0.458 120.892 120.400 0.057 0.000 2.155 15 K HA 0.013 4.349 4.320 0.027 0.000 0.203 15 K C 2.345 178.994 176.600 0.082 0.000 1.052 15 K CA 0.507 56.830 56.287 0.060 0.000 0.948 15 K CB -0.018 32.517 32.500 0.059 0.000 0.728 15 K HN 0.130 nan 8.250 nan 0.000 0.448 16 V N 1.881 121.857 119.914 0.102 0.000 2.453 16 V HA -0.182 3.954 4.120 0.027 0.000 0.247 16 V C 2.287 178.477 176.094 0.160 0.000 1.048 16 V CA 1.452 63.849 62.300 0.162 0.000 1.049 16 V CB -0.419 31.499 31.823 0.158 0.000 0.672 16 V HN 0.316 nan 8.190 nan 0.000 0.457 17 Q N -0.135 119.723 119.800 0.097 0.000 2.124 17 Q HA -0.156 4.200 4.340 0.027 0.000 0.202 17 Q C 2.412 178.417 176.000 0.008 0.000 0.977 17 Q CA 1.640 57.477 55.803 0.057 0.000 0.850 17 Q CB -0.343 28.422 28.738 0.044 0.000 0.901 17 Q HN 0.674 nan 8.270 nan 0.000 0.429 18 A N 0.806 123.636 122.820 0.017 0.000 1.972 18 A HA -0.224 4.112 4.320 0.027 0.000 0.219 18 A C 1.811 179.370 177.584 -0.041 0.000 1.169 18 A CA 1.280 53.313 52.037 -0.006 0.000 0.635 18 A CB -0.304 18.703 19.000 0.013 0.000 0.810 18 A HN 0.347 nan 8.150 nan 0.000 0.446 19 Q N -1.957 117.820 119.800 -0.038 0.000 2.435 19 Q HA 0.206 4.562 4.340 0.027 0.000 0.207 19 Q C 1.149 176.907 176.000 -0.404 0.000 0.956 19 Q CA 0.530 56.266 55.803 -0.111 0.000 0.917 19 Q CB 0.062 28.843 28.738 0.072 0.000 0.997 19 Q HN 0.898 nan 8.270 nan 0.000 0.497 20 G N -0.060 108.529 108.800 -0.352 0.000 2.163 20 G HA2 -0.207 3.769 3.960 0.027 0.000 0.213 20 G HA3 -0.207 3.769 3.960 0.027 0.000 0.213 20 G C -0.420 174.150 174.900 -0.550 0.000 0.991 20 G CA -0.582 44.246 45.100 -0.453 0.000 0.653 20 G HN 0.187 nan 8.290 nan 0.000 0.518 21 F N 1.026 120.972 119.950 -0.006 0.000 2.385 21 F HA 0.625 5.168 4.527 0.026 0.000 0.360 21 F C 1.063 176.866 175.800 0.004 0.000 1.122 21 F CA -0.771 57.225 58.000 -0.007 0.000 1.090 21 F CB 1.787 40.778 39.000 -0.015 0.000 1.150 21 F HN -0.037 nan 8.300 nan 0.000 0.472 22 K N 1.448 121.937 120.400 0.149 0.000 2.644 22 K HA 0.348 4.684 4.320 0.027 0.000 0.198 22 K C 0.828 177.477 176.600 0.082 0.000 1.113 22 K CA 0.034 56.376 56.287 0.091 0.000 1.073 22 K CB 1.255 33.781 32.500 0.044 0.000 0.811 22 K HN 0.852 nan 8.250 nan 0.000 0.508 23 G N 1.501 110.363 108.800 0.103 0.000 2.136 23 G HA2 -0.309 3.667 3.960 0.027 0.000 0.242 23 G HA3 -0.309 3.667 3.960 0.027 0.000 0.242 23 G C 0.248 175.193 174.900 0.074 0.000 0.989 23 G CA -0.012 45.137 45.100 0.083 0.000 0.682 23 G HN 0.470 nan 8.290 nan 0.000 0.522 24 A N -0.128 122.737 122.820 0.076 0.000 2.548 24 A HA 0.524 4.860 4.320 0.027 0.000 0.247 24 A C 1.332 178.954 177.584 0.064 0.000 1.067 24 A CA 1.617 53.692 52.037 0.062 0.000 0.757 24 A CB -0.159 18.873 19.000 0.055 0.000 0.996 24 A HN 1.911 nan 8.150 nan 0.000 0.504 25 N N 0.063 118.799 118.700 0.061 0.000 2.909 25 N HA -0.163 4.593 4.740 0.027 0.000 0.242 25 N C -0.511 175.041 175.510 0.069 0.000 0.975 25 N CA 1.316 54.404 53.050 0.063 0.000 0.921 25 N CB -1.552 36.967 38.487 0.052 0.000 1.112 25 N HN 0.532 nan 8.380 nan 0.000 0.581 26 V N 0.871 120.830 119.914 0.075 0.000 2.439 26 V HA 0.363 4.499 4.120 0.027 0.000 0.282 26 V C 0.579 176.737 176.094 0.107 0.000 1.039 26 V CA -0.375 61.970 62.300 0.076 0.000 0.913 26 V CB 1.650 33.513 31.823 0.067 0.000 0.983 26 V HN 0.079 nan 8.190 nan 0.000 0.460 27 K N 3.489 123.954 120.400 0.107 0.000 2.240 27 K HA 0.627 4.963 4.320 0.027 0.000 0.271 27 K C -1.029 175.655 176.600 0.140 0.000 1.018 27 K CA -0.251 56.138 56.287 0.171 0.000 0.874 27 K CB 1.691 34.256 32.500 0.108 0.000 1.098 27 K HN 0.498 nan 8.250 nan 0.000 0.458 28 V N 2.500 122.540 119.914 0.211 0.000 2.417 28 V HA 0.598 4.734 4.120 0.027 0.000 0.291 28 V C -0.399 175.835 176.094 0.233 0.000 1.024 28 V CA -1.082 61.319 62.300 0.168 0.000 0.861 28 V CB 1.582 33.479 31.823 0.123 0.000 0.985 28 V HN 0.841 nan 8.190 nan 0.000 0.436 29 A N 4.513 127.443 122.820 0.183 0.000 2.276 29 A HA 0.758 5.094 4.320 0.027 0.000 0.316 29 A C -0.539 177.140 177.584 0.159 0.000 1.229 29 A CA -0.480 51.689 52.037 0.220 0.000 0.851 29 A CB 1.142 20.281 19.000 0.232 0.000 1.165 29 A HN 0.686 nan 8.150 nan 0.000 0.513 30 V N 4.437 124.439 119.914 0.146 0.000 2.304 30 V HA 0.174 4.310 4.120 0.027 0.000 0.269 30 V C -0.548 175.607 176.094 0.102 0.000 1.036 30 V CA -0.221 62.141 62.300 0.104 0.000 0.840 30 V CB 0.546 32.415 31.823 0.076 0.000 1.036 30 V HN 0.700 nan 8.190 nan 0.000 0.466 31 L N 5.877 127.162 121.223 0.104 0.000 2.295 31 L HA 0.514 4.870 4.340 0.027 0.000 0.288 31 L C 0.322 177.251 176.870 0.098 0.000 1.079 31 L CA 1.004 55.904 54.840 0.100 0.000 0.830 31 L CB -0.021 42.099 42.059 0.103 0.000 1.200 31 L HN 0.688 nan 8.230 nan 0.000 0.438 32 D N -0.193 120.261 120.400 0.091 0.000 3.948 32 D HA 0.110 4.766 4.640 0.027 0.000 0.338 32 D C 0.455 176.801 176.300 0.077 0.000 1.541 32 D CA 0.351 54.415 54.000 0.107 0.000 0.973 32 D CB 1.418 42.305 40.800 0.144 0.000 1.449 32 D HN 0.298 nan 8.370 nan 0.000 0.624 33 T N -0.663 113.942 114.554 0.086 0.000 3.252 33 T HA 0.494 4.860 4.350 0.027 0.000 0.250 33 T C 0.976 175.689 174.700 0.022 0.000 1.123 33 T CA 0.950 63.073 62.100 0.039 0.000 1.006 33 T CB -0.272 68.616 68.868 0.033 0.000 0.992 33 T HN 0.821 nan 8.240 nan 0.000 0.547 34 G N 0.891 109.711 108.800 0.034 0.000 2.582 34 G HA2 0.040 4.016 3.960 0.027 0.000 0.222 34 G HA3 0.040 4.016 3.960 0.027 0.000 0.222 34 G C -1.110 173.799 174.900 0.015 0.000 1.311 34 G CA -0.562 44.553 45.100 0.025 0.000 0.915 34 G HN 0.633 nan 8.290 nan 0.000 0.528 35 I N -0.080 120.492 120.570 0.003 0.000 2.656 35 I HA 0.305 4.491 4.170 0.027 0.000 0.292 35 I C 0.223 176.312 176.117 -0.047 0.000 1.144 35 I CA -0.637 60.652 61.300 -0.019 0.000 1.038 35 I CB 2.248 40.251 38.000 0.006 0.000 1.244 35 I HN 0.626 nan 8.210 nan 0.000 0.420 36 Q N 4.694 124.457 119.800 -0.061 0.000 2.513 36 Q HA 0.196 4.552 4.340 0.027 0.000 0.227 36 Q C 0.916 176.900 176.000 -0.027 0.000 1.257 36 Q CA -0.031 55.739 55.803 -0.055 0.000 0.915 36 Q CB 0.950 29.661 28.738 -0.045 0.000 1.507 36 Q HN 0.914 nan 8.270 nan 0.000 0.543 37 A N 2.548 125.338 122.820 -0.050 0.000 2.024 37 A HA -0.191 4.145 4.320 0.027 0.000 0.220 37 A C 1.957 179.531 177.584 -0.017 0.000 1.164 37 A CA 1.844 53.862 52.037 -0.033 0.000 0.643 37 A CB -0.237 18.725 19.000 -0.064 0.000 0.806 37 A HN 0.767 nan 8.150 nan 0.000 0.451 38 S N -1.112 114.570 115.700 -0.029 0.000 2.561 38 S HA -0.043 4.443 4.470 0.027 0.000 0.225 38 S C 0.820 175.415 174.600 -0.009 0.000 0.977 38 S CA -0.134 58.048 58.200 -0.029 0.000 0.926 38 S CB -0.632 62.535 63.200 -0.055 0.000 0.769 38 S HN 0.625 nan 8.310 nan 0.000 0.533 39 H N 4.121 123.144 119.070 -0.078 0.000 3.034 39 H HA 0.089 4.661 4.556 0.027 0.000 0.324 39 H C -1.556 173.742 175.328 -0.051 0.000 1.015 39 H CA -0.841 55.155 56.048 -0.087 0.000 1.429 39 H CB 1.165 30.857 29.762 -0.116 0.000 1.429 39 H HN 0.129 nan 8.280 nan 0.000 0.585 40 P HA -0.113 nan 4.420 nan 0.000 0.220 40 P C 0.752 178.144 177.300 0.152 0.000 1.148 40 P CA 1.017 64.131 63.100 0.023 0.000 0.803 40 P CB 0.399 32.076 31.700 -0.039 0.000 0.782 41 D N -0.905 119.718 120.400 0.370 0.000 2.325 41 D HA 0.189 4.845 4.640 0.027 0.000 0.225 41 D C 0.180 176.559 176.300 0.131 0.000 1.096 41 D CA 0.154 54.316 54.000 0.269 0.000 0.844 41 D CB -0.229 40.801 40.800 0.383 0.000 0.925 41 D HN 0.126 nan 8.370 nan 0.000 0.513 42 L N -0.029 121.263 121.223 0.114 0.000 2.393 42 L HA 0.441 4.797 4.340 0.027 0.000 0.260 42 L C -0.624 176.261 176.870 0.024 0.000 1.002 42 L CA -1.113 53.743 54.840 0.026 0.000 0.818 42 L CB 2.150 44.193 42.059 -0.026 0.000 1.369 42 L HN -0.279 nan 8.230 nan 0.000 0.412 43 N N 1.298 119.998 118.700 0.000 0.000 2.576 43 N HA 0.380 5.136 4.740 0.027 0.000 0.269 43 N C -1.567 173.923 175.510 -0.034 0.000 1.058 43 N CA -0.356 52.688 53.050 -0.010 0.000 0.860 43 N CB 1.600 40.081 38.487 -0.010 0.000 1.249 43 N HN 0.239 nan 8.380 nan 0.000 0.525 44 V N 3.819 123.716 119.914 -0.030 0.000 2.406 44 V HA 0.142 4.278 4.120 0.027 0.000 0.272 44 V C 1.328 177.369 176.094 -0.088 0.000 1.043 44 V CA -0.516 61.757 62.300 -0.044 0.000 0.915 44 V CB 1.144 32.983 31.823 0.027 0.000 0.988 44 V HN 0.562 nan 8.190 nan 0.000 0.466 45 V N 3.854 123.617 119.914 -0.252 0.000 2.649 45 V HA 0.363 4.499 4.120 0.027 0.000 0.248 45 V C 1.185 177.115 176.094 -0.273 0.000 1.054 45 V CA 1.517 63.626 62.300 -0.320 0.000 1.073 45 V CB -0.646 30.843 31.823 -0.557 0.000 0.699 45 V HN 1.020 nan 8.190 nan 0.000 0.463 46 G N -2.037 106.561 108.800 -0.337 0.000 2.427 46 G HA2 0.625 4.601 3.960 0.027 0.000 0.306 46 G HA3 0.625 4.601 3.960 0.027 0.000 0.306 46 G C -0.617 174.135 174.900 -0.248 0.000 1.280 46 G CA 0.312 45.344 45.100 -0.112 0.000 0.837 46 G HN 0.830 nan 8.290 nan 0.000 0.482 47 G N -2.025 106.431 108.800 -0.573 0.000 2.327 47 G HA2 0.758 4.734 3.960 0.027 0.000 0.291 47 G HA3 0.758 4.734 3.960 0.027 0.000 0.291 47 G C -1.197 172.983 174.900 -1.201 0.000 1.290 47 G CA 0.812 45.394 45.100 -0.863 0.000 0.857 47 G HN 2.324 nan 8.290 nan 0.000 0.520 48 A N -1.105 121.054 122.820 -1.101 0.000 2.574 48 A HA 0.932 5.268 4.320 0.027 0.000 0.297 48 A C -0.577 176.584 177.584 -0.705 0.000 1.062 48 A CA 0.404 51.855 52.037 -0.976 0.000 0.686 48 A CB 1.580 19.649 19.000 -1.552 0.000 1.285 48 A HN 2.113 nan 8.150 nan 0.000 0.403 49 S N 0.211 115.517 115.700 -0.656 0.000 2.502 49 S HA 0.728 5.214 4.470 0.027 0.000 0.304 49 S C -1.040 173.138 174.600 -0.702 0.000 1.097 49 S CA -0.366 57.563 58.200 -0.451 0.000 1.045 49 S CB 0.254 63.351 63.200 -0.171 0.000 1.019 49 S HN 0.626 nan 8.310 nan 0.000 0.481 50 F N 3.296 123.200 119.950 -0.078 0.000 2.668 50 F HA 0.395 4.937 4.527 0.026 0.000 0.301 50 F C 0.032 175.814 175.800 -0.029 0.000 1.106 50 F CA -0.268 57.703 58.000 -0.048 0.000 1.289 50 F CB 0.954 39.927 39.000 -0.044 0.000 1.006 50 F HN 0.289 nan 8.300 nan 0.000 0.535 51 V N 1.118 121.061 119.914 0.049 0.000 2.417 51 V HA 0.672 4.808 4.120 0.027 0.000 0.291 51 V C 0.359 176.451 176.094 -0.003 0.000 1.024 51 V CA -1.372 60.944 62.300 0.027 0.000 0.861 51 V CB 1.128 32.958 31.823 0.011 0.000 0.985 51 V HN 0.194 nan 8.190 nan 0.000 0.436 52 A N 3.829 126.652 122.820 0.005 0.000 2.477 52 A HA 0.537 4.873 4.320 0.027 0.000 0.246 52 A C 1.512 179.086 177.584 -0.017 0.000 1.078 52 A CA 0.671 52.704 52.037 -0.006 0.000 0.770 52 A CB -0.223 18.779 19.000 0.002 0.000 1.011 52 A HN 2.179 nan 8.150 nan 0.000 0.494 53 G N 1.312 110.098 108.800 -0.024 0.000 2.184 53 G HA2 -0.218 3.758 3.960 0.027 0.000 0.264 53 G HA3 -0.218 3.758 3.960 0.027 0.000 0.264 53 G C -0.028 174.849 174.900 -0.039 0.000 0.975 53 G CA 0.772 45.855 45.100 -0.029 0.000 0.642 53 G HN 0.907 nan 8.290 nan 0.000 0.536 54 E N 0.072 120.245 120.200 -0.044 0.000 2.222 54 E HA 0.672 5.038 4.350 0.027 0.000 0.267 54 E C 0.409 176.969 176.600 -0.067 0.000 0.884 54 E CA -0.279 56.089 56.400 -0.054 0.000 0.764 54 E CB 1.948 31.620 29.700 -0.047 0.000 1.169 54 E HN 0.514 nan 8.360 nan 0.000 0.413 58 N N 2.259 120.542 118.700 -0.694 0.000 2.362 58 N HA 0.203 4.959 4.740 0.027 0.000 0.211 58 N C -0.040 175.321 175.510 -0.249 0.000 1.170 58 N CA 0.609 53.368 53.050 -0.485 0.000 0.828 58 N CB 0.333 38.391 38.487 -0.715 0.000 1.034 58 N HN 0.459 nan 8.380 nan 0.000 0.475 59 T N -2.732 111.714 114.554 -0.180 0.000 2.906 59 T HA 0.307 4.673 4.350 0.027 0.000 0.295 59 T C -1.618 173.027 174.700 -0.091 0.000 1.075 59 T CA -0.869 61.155 62.100 -0.126 0.000 1.005 59 T CB 2.373 71.168 68.868 -0.121 0.000 1.136 59 T HN 0.006 nan 8.240 nan 0.000 0.498 60 D N 0.194 120.540 120.400 -0.090 0.000 2.336 60 D HA 0.405 5.061 4.640 0.027 0.000 0.248 60 D C 1.066 177.305 176.300 -0.101 0.000 1.326 60 D CA -0.419 53.531 54.000 -0.083 0.000 0.973 60 D CB 0.803 41.551 40.800 -0.086 0.000 1.255 60 D HN 0.794 nan 8.370 nan 0.000 0.558 61 G N 3.112 111.864 108.800 -0.080 0.000 2.848 61 G HA2 -0.152 3.824 3.960 0.027 0.000 0.208 61 G HA3 -0.152 3.824 3.960 0.027 0.000 0.208 61 G C 1.119 175.971 174.900 -0.080 0.000 1.152 61 G CA 0.299 45.352 45.100 -0.078 0.000 0.789 61 G HN 0.512 nan 8.290 nan 0.000 0.531 62 N N -1.349 117.303 118.700 -0.080 0.000 2.607 62 N HA 0.309 5.065 4.740 0.027 0.000 0.207 62 N C 1.737 177.178 175.510 -0.116 0.000 1.040 62 N CA 1.439 54.455 53.050 -0.057 0.000 0.947 62 N CB 0.356 38.834 38.487 -0.014 0.000 1.293 62 N HN 0.190 nan 8.380 nan 0.000 0.446 63 G N -0.867 107.835 108.800 -0.163 0.000 2.481 63 G HA2 -0.263 3.713 3.960 0.027 0.000 0.200 63 G HA3 -0.263 3.713 3.960 0.027 0.000 0.200 63 G C 0.839 175.737 174.900 -0.003 0.000 1.012 63 G CA 0.338 45.201 45.100 -0.395 0.000 0.676 63 G HN 0.434 nan 8.290 nan 0.000 0.488 64 H N 1.379 120.462 119.070 0.023 0.000 2.289 64 H HA -0.137 4.431 4.556 0.021 0.000 0.296 64 H C 2.736 178.103 175.328 0.064 0.000 1.091 64 H CA 2.973 59.059 56.048 0.063 0.000 1.274 64 H CB -0.594 29.179 29.762 0.019 0.000 1.364 64 H HN 0.464 nan 8.280 nan 0.000 0.490 65 G N -0.818 108.058 108.800 0.127 0.000 2.418 65 G HA2 -0.242 3.734 3.960 0.027 0.000 0.217 65 G HA3 -0.242 3.734 3.960 0.027 0.000 0.217 65 G C 1.815 176.715 174.900 0.001 0.000 1.158 65 G CA 1.261 46.398 45.100 0.062 0.000 0.771 65 G HN 0.417 nan 8.290 nan 0.000 0.545 66 T N -0.372 114.167 114.554 -0.025 0.000 2.777 66 T HA -0.092 4.274 4.350 0.027 0.000 0.266 66 T C 2.040 176.706 174.700 -0.056 0.000 1.040 66 T CA 1.165 63.219 62.100 -0.076 0.000 1.141 66 T CB -0.370 68.414 68.868 -0.140 0.000 0.868 66 T HN 0.356 nan 8.240 nan 0.000 0.444 67 H N 0.707 119.744 119.070 -0.055 0.000 2.321 67 H HA -0.031 4.546 4.556 0.035 0.000 0.300 67 H C 2.288 177.551 175.328 -0.110 0.000 1.087 67 H CA 1.427 57.452 56.048 -0.038 0.000 1.319 67 H CB -0.354 29.433 29.762 0.042 0.000 1.379 67 H HN 0.143 nan 8.280 nan 0.000 0.501 68 V N 1.218 121.142 119.914 0.016 0.000 2.295 68 V HA -0.267 3.869 4.120 0.027 0.000 0.246 68 V C 3.027 179.079 176.094 -0.069 0.000 1.049 68 V CA 1.644 63.916 62.300 -0.047 0.000 1.024 68 V CB -1.190 30.580 31.823 -0.088 0.000 0.648 68 V HN 0.555 nan 8.190 nan 0.000 0.447 69 A N 0.451 123.234 122.820 -0.062 0.000 1.933 69 A HA -0.105 4.231 4.320 0.027 0.000 0.218 69 A C 2.391 179.913 177.584 -0.102 0.000 1.175 69 A CA 1.933 53.932 52.037 -0.062 0.000 0.628 69 A CB -1.151 17.820 19.000 -0.049 0.000 0.814 69 A HN 0.549 nan 8.150 nan 0.000 0.444 70 G N -1.595 107.112 108.800 -0.156 0.000 2.443 70 G HA2 -0.078 3.898 3.960 0.027 0.000 0.219 70 G HA3 -0.078 3.898 3.960 0.027 0.000 0.219 70 G C 1.490 176.281 174.900 -0.182 0.000 1.131 70 G CA 1.517 46.506 45.100 -0.186 0.000 0.775 70 G HN 0.429 nan 8.290 nan 0.000 0.547 71 T N 0.519 114.947 114.554 -0.208 0.000 2.904 71 T HA -0.035 4.331 4.350 0.027 0.000 0.267 71 T C 2.575 177.139 174.700 -0.227 0.000 1.059 71 T CA 1.037 62.980 62.100 -0.261 0.000 1.137 71 T CB -0.010 68.662 68.868 -0.327 0.000 0.879 71 T HN 0.088 nan 8.240 nan 0.000 0.467 72 V N 0.813 120.638 119.914 -0.148 0.000 2.346 72 V HA 0.160 4.296 4.120 0.027 0.000 0.244 72 V C 1.908 177.967 176.094 -0.058 0.000 1.037 72 V CA 1.509 63.755 62.300 -0.090 0.000 1.029 72 V CB -0.431 31.369 31.823 -0.038 0.000 0.663 72 V HN 0.474 nan 8.190 nan 0.000 0.454 73 A N -0.736 122.050 122.820 -0.056 0.000 2.585 73 A HA 0.736 5.072 4.320 0.027 0.000 0.281 73 A C 0.595 178.157 177.584 -0.038 0.000 0.945 73 A CA 0.271 52.288 52.037 -0.033 0.000 1.031 73 A CB -0.221 18.770 19.000 -0.014 0.000 1.221 73 A HN 0.450 nan 8.150 nan 0.000 0.496 74 A N 0.418 123.204 122.820 -0.056 0.000 2.561 74 A HA 0.446 4.782 4.320 0.027 0.000 0.234 74 A C 0.419 177.999 177.584 -0.006 0.000 1.055 74 A CA 0.175 52.192 52.037 -0.035 0.000 0.756 74 A CB -0.221 18.758 19.000 -0.035 0.000 0.986 74 A HN 0.660 nan 8.150 nan 0.000 0.505 75 L N 1.602 122.834 121.223 0.015 0.000 2.485 75 L HA 0.072 4.428 4.340 0.027 0.000 0.275 75 L C 0.483 177.365 176.870 0.019 0.000 1.207 75 L CA -0.232 54.620 54.840 0.020 0.000 0.855 75 L CB 0.217 42.295 42.059 0.032 0.000 1.114 75 L HN 0.681 nan 8.230 nan 0.000 0.485 76 D N 3.067 123.475 120.400 0.013 0.000 2.374 76 D HA 0.173 4.829 4.640 0.027 0.000 0.240 76 D C -0.395 175.912 176.300 0.011 0.000 1.229 76 D CA -0.064 53.942 54.000 0.010 0.000 0.895 76 D CB 0.169 40.973 40.800 0.007 0.000 1.046 76 D HN 0.645 nan 8.370 nan 0.000 0.498 77 N N 0.564 119.272 118.700 0.013 0.000 3.633 77 N HA 0.174 4.931 4.740 0.027 0.000 0.344 77 N C -0.051 175.464 175.510 0.009 0.000 1.627 77 N CA -0.586 52.472 53.050 0.013 0.000 0.754 77 N CB 0.206 38.706 38.487 0.022 0.000 2.450 77 N HN -0.044 nan 8.380 nan 0.000 0.592 78 T N -1.216 113.345 114.554 0.011 0.000 3.186 78 T HA 0.334 4.700 4.350 0.027 0.000 0.257 78 T C -0.555 174.147 174.700 0.005 0.000 1.029 78 T CA 0.076 62.180 62.100 0.006 0.000 0.916 78 T CB -0.668 68.204 68.868 0.006 0.000 1.041 78 T HN 0.595 nan 8.240 nan 0.000 0.562 79 T N -1.376 113.184 114.554 0.010 0.000 2.841 79 T HA 0.599 4.965 4.350 0.027 0.000 0.296 79 T C 0.774 175.455 174.700 -0.031 0.000 1.166 79 T CA 0.529 62.631 62.100 0.004 0.000 1.007 79 T CB 1.057 69.953 68.868 0.047 0.000 1.253 79 T HN 0.429 nan 8.240 nan 0.000 0.511 80 G N 1.038 109.745 108.800 -0.155 0.000 2.651 80 G HA2 -0.222 3.754 3.960 0.027 0.000 0.315 80 G HA3 -0.222 3.754 3.960 0.027 0.000 0.315 80 G C 0.365 175.040 174.900 -0.374 0.000 1.258 80 G CA 1.159 45.924 45.100 -0.559 0.000 1.002 80 G HN 1.781 nan 8.290 nan 0.000 0.551 81 V N -2.440 117.348 119.914 -0.209 0.000 3.229 81 V HA 0.912 5.048 4.120 0.027 0.000 0.310 81 V C -0.108 175.969 176.094 -0.028 0.000 1.206 81 V CA -0.315 61.933 62.300 -0.087 0.000 1.051 81 V CB 1.700 33.473 31.823 -0.083 0.000 1.183 81 V HN 1.662 nan 8.190 nan 0.000 0.466 82 L N 1.267 122.479 121.223 -0.018 0.000 2.381 82 L HA 0.915 5.271 4.340 0.027 0.000 0.274 82 L C 0.323 177.177 176.870 -0.026 0.000 0.988 82 L CA 0.314 55.147 54.840 -0.012 0.000 0.824 82 L CB 1.069 43.128 42.059 0.001 0.000 1.263 82 L HN 1.112 nan 8.230 nan 0.000 0.410 83 G N 2.976 111.757 108.800 -0.031 0.000 2.580 83 G HA2 0.408 4.384 3.960 0.027 0.000 0.278 83 G HA3 0.408 4.384 3.960 0.027 0.000 0.278 83 G C 0.680 175.561 174.900 -0.031 0.000 1.212 83 G CA -0.221 44.848 45.100 -0.052 0.000 0.939 83 G HN 0.549 nan 8.290 nan 0.000 0.513 84 V N 0.592 120.479 119.914 -0.045 0.000 2.427 84 V HA 0.089 4.225 4.120 0.027 0.000 0.248 84 V C 1.909 178.015 176.094 0.020 0.000 1.051 84 V CA 2.166 64.463 62.300 -0.004 0.000 1.048 84 V CB -0.289 31.528 31.823 -0.010 0.000 0.666 84 V HN 0.850 nan 8.190 nan 0.000 0.456 85 A N -0.124 122.704 122.820 0.012 0.000 3.159 85 A HA 0.546 4.882 4.320 0.027 0.000 0.330 85 A C -1.588 176.009 177.584 0.022 0.000 1.032 85 A CA -0.874 51.181 52.037 0.030 0.000 0.841 85 A CB 0.373 19.397 19.000 0.039 0.000 1.093 85 A HN 0.295 nan 8.150 nan 0.000 0.478 86 P HA -0.075 nan 4.420 nan 0.000 0.222 86 P C 0.913 178.224 177.300 0.017 0.000 1.147 86 P CA 1.270 64.377 63.100 0.011 0.000 0.790 86 P CB 0.297 32.004 31.700 0.011 0.000 0.780 87 S N -0.779 114.937 115.700 0.027 0.000 2.582 87 S HA 0.132 4.618 4.470 0.027 0.000 0.234 87 S C 0.678 175.299 174.600 0.036 0.000 0.961 87 S CA -0.415 57.801 58.200 0.028 0.000 0.953 87 S CB -0.353 62.865 63.200 0.030 0.000 0.800 87 S HN -0.044 nan 8.310 nan 0.000 0.471 88 V N 1.904 121.841 119.914 0.038 0.000 3.051 88 V HA 0.227 4.363 4.120 0.027 0.000 0.306 88 V C 0.256 176.379 176.094 0.049 0.000 1.083 88 V CA 0.065 62.397 62.300 0.053 0.000 1.104 88 V CB 1.533 33.390 31.823 0.057 0.000 1.027 88 V HN 0.287 nan 8.190 nan 0.000 0.483 89 S N 5.276 121.025 115.700 0.082 0.000 2.400 89 S HA 0.381 4.867 4.470 0.027 0.000 0.295 89 S C -0.484 174.165 174.600 0.081 0.000 1.113 89 S CA -0.220 58.023 58.200 0.072 0.000 1.064 89 S CB 0.378 63.683 63.200 0.176 0.000 0.990 89 S HN 0.531 nan 8.310 nan 0.000 0.502 90 L N 5.456 126.645 121.223 -0.058 0.000 2.289 90 L HA 0.536 4.892 4.340 0.027 0.000 0.285 90 L C -1.518 175.233 176.870 -0.199 0.000 1.049 90 L CA -0.245 54.583 54.840 -0.020 0.000 0.804 90 L CB 0.344 42.393 42.059 -0.016 0.000 1.195 90 L HN 0.515 nan 8.230 nan 0.000 0.428 91 Y N 3.972 124.319 120.300 0.079 0.000 2.341 91 Y HA 0.694 5.260 4.550 0.026 0.000 0.338 91 Y C 0.221 176.150 175.900 0.049 0.000 0.965 91 Y CA -0.730 57.420 58.100 0.084 0.000 1.108 91 Y CB 1.909 40.474 38.460 0.175 0.000 1.180 91 Y HN 0.711 nan 8.280 nan 0.000 0.458 92 A N 3.403 126.294 122.820 0.119 0.000 2.249 92 A HA 0.689 5.025 4.320 0.027 0.000 0.314 92 A C -1.097 176.468 177.584 -0.032 0.000 1.290 92 A CA -0.595 51.496 52.037 0.090 0.000 0.893 92 A CB 0.173 19.268 19.000 0.159 0.000 1.165 92 A HN 0.533 nan 8.150 nan 0.000 0.530 93 V N 3.867 123.774 119.914 -0.013 0.000 2.304 93 V HA 0.242 4.378 4.120 0.027 0.000 0.278 93 V C 0.307 176.412 176.094 0.019 0.000 1.018 93 V CA -0.608 61.643 62.300 -0.081 0.000 0.814 93 V CB 0.961 32.773 31.823 -0.018 0.000 1.021 93 V HN 0.891 nan 8.190 nan 0.000 0.440 94 K N 3.571 123.970 120.400 -0.002 0.000 2.315 94 K HA 0.321 4.657 4.320 0.027 0.000 0.291 94 K C 0.656 177.311 176.600 0.091 0.000 1.074 94 K CA -0.080 56.227 56.287 0.033 0.000 0.936 94 K CB 0.923 33.425 32.500 0.003 0.000 1.049 94 K HN 0.657 nan 8.250 nan 0.000 0.471 95 V N 2.472 122.440 119.914 0.090 0.000 3.502 95 V HA 0.302 4.438 4.120 0.027 0.000 0.288 95 V C -0.116 176.003 176.094 0.041 0.000 1.461 95 V CA -0.369 61.987 62.300 0.094 0.000 1.029 95 V CB -0.150 31.722 31.823 0.082 0.000 0.843 95 V HN 0.441 nan 8.190 nan 0.000 0.438 96 L N 2.865 124.102 121.223 0.023 0.000 2.362 96 L HA 0.562 4.918 4.340 0.027 0.000 0.271 96 L C 0.173 177.035 176.870 -0.014 0.000 1.002 96 L CA -0.623 54.211 54.840 -0.011 0.000 0.818 96 L CB 1.963 44.003 42.059 -0.031 0.000 1.298 96 L HN 0.396 nan 8.230 nan 0.000 0.420 97 N N 0.013 118.697 118.700 -0.027 0.000 2.374 97 N HA 0.126 4.882 4.740 0.027 0.000 0.284 97 N C 0.552 176.041 175.510 -0.035 0.000 1.280 97 N CA -0.729 52.304 53.050 -0.027 0.000 0.963 97 N CB 0.608 39.078 38.487 -0.028 0.000 1.141 97 N HN 0.435 nan 8.380 nan 0.000 0.565 98 S N -0.607 115.072 115.700 -0.034 0.000 2.419 98 S HA -0.100 4.386 4.470 0.027 0.000 0.235 98 S C 1.469 176.046 174.600 -0.038 0.000 1.019 98 S CA 1.243 59.421 58.200 -0.036 0.000 0.982 98 S CB -0.366 62.813 63.200 -0.035 0.000 0.789 98 S HN 0.605 nan 8.310 nan 0.000 0.490 99 S N -0.312 115.363 115.700 -0.042 0.000 2.575 99 S HA 0.388 4.874 4.470 0.027 0.000 0.215 99 S C 1.342 175.903 174.600 -0.066 0.000 0.966 99 S CA 0.400 58.572 58.200 -0.046 0.000 0.911 99 S CB 0.513 63.688 63.200 -0.041 0.000 0.780 99 S HN 0.682 nan 8.310 nan 0.000 0.514 100 G N 1.766 110.518 108.800 -0.079 0.000 2.137 100 G HA2 -0.240 3.736 3.960 0.027 0.000 0.237 100 G HA3 -0.240 3.736 3.960 0.027 0.000 0.237 100 G C 0.059 174.886 174.900 -0.122 0.000 1.002 100 G CA 0.342 45.366 45.100 -0.126 0.000 0.702 100 G HN 0.825 nan 8.290 nan 0.000 0.515 101 S N -1.004 114.642 115.700 -0.089 0.000 2.638 101 S HA 0.977 5.463 4.470 0.027 0.000 0.302 101 S C 0.021 174.574 174.600 -0.078 0.000 1.096 101 S CA 0.638 58.784 58.200 -0.091 0.000 0.953 101 S CB 2.387 65.537 63.200 -0.083 0.000 1.107 101 S HN 1.964 nan 8.310 nan 0.000 0.503 102 G N 0.982 109.723 108.800 -0.097 0.000 2.667 102 G HA2 0.497 4.473 3.960 0.027 0.000 0.294 102 G HA3 0.497 4.473 3.960 0.027 0.000 0.294 102 G C -0.721 174.100 174.900 -0.131 0.000 1.467 102 G CA -0.154 44.898 45.100 -0.080 0.000 0.852 102 G HN 1.310 nan 8.290 nan 0.000 0.521 103 S N -0.020 115.626 115.700 -0.090 0.000 2.603 103 S HA 0.329 4.815 4.470 0.027 0.000 0.268 103 S C 1.022 175.575 174.600 -0.079 0.000 1.317 103 S CA -0.311 57.823 58.200 -0.111 0.000 1.012 103 S CB 0.728 63.916 63.200 -0.020 0.000 0.926 103 S HN 0.488 nan 8.310 nan 0.000 0.539 104 Y N 1.885 122.187 120.300 0.002 0.000 2.165 104 Y HA -0.167 4.399 4.550 0.027 0.000 0.286 104 Y C 3.158 179.051 175.900 -0.011 0.000 1.155 104 Y CA 1.864 59.964 58.100 0.001 0.000 1.164 104 Y CB -1.148 37.310 38.460 -0.003 0.000 0.978 104 Y HN 0.887 nan 8.280 nan 0.000 0.513 105 S N -1.025 114.761 115.700 0.144 0.000 2.382 105 S HA -0.130 4.356 4.470 0.027 0.000 0.228 105 S C 2.410 177.011 174.600 0.002 0.000 1.027 105 S CA 1.020 59.255 58.200 0.058 0.000 0.991 105 S CB -1.262 61.967 63.200 0.047 0.000 0.823 105 S HN 0.459 nan 8.310 nan 0.000 0.469 106 G N 1.768 110.577 108.800 0.016 0.000 2.408 106 G HA2 0.002 3.978 3.960 0.027 0.000 0.217 106 G HA3 0.002 3.978 3.960 0.027 0.000 0.217 106 G C 1.393 176.266 174.900 -0.046 0.000 1.150 106 G CA 0.781 45.882 45.100 0.002 0.000 0.776 106 G HN 0.545 nan 8.290 nan 0.000 0.542 107 I N 0.330 120.902 120.570 0.003 0.000 2.202 107 I HA -0.145 4.041 4.170 0.027 0.000 0.242 107 I C 2.777 178.888 176.117 -0.011 0.000 1.091 107 I CA 0.471 61.782 61.300 0.018 0.000 1.368 107 I CB -0.259 37.780 38.000 0.065 0.000 1.058 107 I HN 0.011 nan 8.210 nan 0.000 0.410 108 V N 0.146 120.060 119.914 0.001 0.000 2.332 108 V HA -0.304 3.832 4.120 0.027 0.000 0.248 108 V C 2.545 178.570 176.094 -0.115 0.000 1.055 108 V CA 2.233 64.519 62.300 -0.023 0.000 1.038 108 V CB -0.621 31.200 31.823 -0.004 0.000 0.651 108 V HN 0.377 nan 8.190 nan 0.000 0.450 109 S N 0.336 115.893 115.700 -0.238 0.000 2.382 109 S HA -0.135 4.351 4.470 0.027 0.000 0.228 109 S C 2.049 176.259 174.600 -0.650 0.000 1.027 109 S CA 1.367 59.272 58.200 -0.491 0.000 0.991 109 S CB -0.643 62.088 63.200 -0.781 0.000 0.823 109 S HN 0.716 nan 8.310 nan 0.000 0.469 110 G N 1.484 109.971 108.800 -0.522 0.000 2.402 110 G HA2 -0.128 3.848 3.960 0.027 0.000 0.216 110 G HA3 -0.128 3.848 3.960 0.027 0.000 0.216 110 G C 1.329 176.256 174.900 0.046 0.000 1.162 110 G CA 0.629 45.624 45.100 -0.175 0.000 0.777 110 G HN 0.493 nan 8.290 nan 0.000 0.539 111 I N 0.715 121.293 120.570 0.013 0.000 2.179 111 I HA -0.158 4.028 4.170 0.027 0.000 0.242 111 I C 2.755 178.908 176.117 0.059 0.000 1.088 111 I CA 1.302 62.637 61.300 0.059 0.000 1.357 111 I CB -0.262 37.764 38.000 0.043 0.000 1.051 111 I HN 0.237 nan 8.210 nan 0.000 0.409 112 E N -0.145 120.064 120.200 0.015 0.000 2.110 112 E HA -0.275 4.091 4.350 0.027 0.000 0.193 112 E C 1.911 178.543 176.600 0.054 0.000 0.988 112 E CA 1.502 57.908 56.400 0.010 0.000 0.804 112 E CB -0.290 29.397 29.700 -0.022 0.000 0.745 112 E HN 0.578 nan 8.360 nan 0.000 0.458 113 W N 1.898 123.153 121.300 -0.075 0.000 2.333 113 W HA -0.270 4.407 4.660 0.027 0.000 0.316 113 W C 2.571 179.082 176.519 -0.012 0.000 1.215 113 W CA 2.502 59.852 57.345 0.008 0.000 1.278 113 W CB -0.400 29.148 29.460 0.147 0.000 1.154 113 W HN 0.045 nan 8.180 nan 0.000 0.486 114 A N -0.121 122.893 122.820 0.323 0.000 1.903 114 A HA -0.303 4.033 4.320 0.027 0.000 0.219 114 A C 1.888 179.401 177.584 -0.117 0.000 1.191 114 A CA 3.011 55.118 52.037 0.116 0.000 0.638 114 A CB -1.551 17.554 19.000 0.176 0.000 0.823 114 A HN 0.373 nan 8.150 nan 0.000 0.451 115 T N -0.559 113.959 114.554 -0.061 0.000 2.635 115 T HA -0.154 4.212 4.350 0.027 0.000 0.267 115 T C 2.022 176.630 174.700 -0.154 0.000 1.040 115 T CA 2.085 64.135 62.100 -0.083 0.000 1.156 115 T CB -0.666 68.177 68.868 -0.042 0.000 0.863 115 T HN 0.557 nan 8.240 nan 0.000 0.430 116 T N 2.007 116.442 114.554 -0.197 0.000 2.788 116 T HA -0.040 4.326 4.350 0.027 0.000 0.268 116 T C 1.664 176.157 174.700 -0.345 0.000 1.044 116 T CA 0.774 62.732 62.100 -0.237 0.000 1.139 116 T CB -0.276 68.454 68.868 -0.229 0.000 0.867 116 T HN 0.405 nan 8.240 nan 0.000 0.454 117 N N 0.453 118.820 118.700 -0.554 0.000 2.370 117 N HA 0.110 4.866 4.740 0.027 0.000 0.198 117 N C 0.994 176.247 175.510 -0.429 0.000 1.156 117 N CA 0.351 53.021 53.050 -0.633 0.000 0.839 117 N CB 0.339 38.101 38.487 -1.209 0.000 0.989 117 N HN 0.485 nan 8.380 nan 0.000 0.468 118 G N 1.629 110.250 108.800 -0.299 0.000 2.225 118 G HA2 -0.241 3.735 3.960 0.027 0.000 0.264 118 G HA3 -0.241 3.735 3.960 0.027 0.000 0.264 118 G C 0.288 175.078 174.900 -0.183 0.000 1.060 118 G CA -0.095 44.885 45.100 -0.199 0.000 0.833 118 G HN 0.131 nan 8.290 nan 0.000 0.498 119 M N -0.040 119.445 119.600 -0.192 0.000 2.240 119 M HA 0.233 4.729 4.480 0.027 0.000 0.333 119 M C 1.047 177.318 176.300 -0.049 0.000 1.110 119 M CA 0.110 55.333 55.300 -0.128 0.000 1.173 119 M CB 0.245 32.796 32.600 -0.081 0.000 1.458 119 M HN 0.101 nan 8.290 nan 0.000 0.458 120 D N 0.524 120.918 120.400 -0.010 0.000 2.324 120 D HA 0.152 4.808 4.640 0.027 0.000 0.212 120 D C 0.064 176.388 176.300 0.040 0.000 0.984 120 D CA 0.843 54.853 54.000 0.015 0.000 0.885 120 D CB 0.747 41.563 40.800 0.028 0.000 0.996 120 D HN 0.263 nan 8.370 nan 0.000 0.505 121 V N 1.193 121.137 119.914 0.051 0.000 2.841 121 V HA 0.418 4.554 4.120 0.027 0.000 0.310 121 V C -0.638 175.503 176.094 0.077 0.000 1.090 121 V CA -0.755 61.585 62.300 0.067 0.000 0.930 121 V CB 3.087 34.952 31.823 0.070 0.000 1.014 121 V HN -0.126 nan 8.190 nan 0.000 0.425 122 I N 3.119 123.737 120.570 0.081 0.000 2.466 122 I HA 0.437 4.623 4.170 0.027 0.000 0.289 122 I C -0.598 175.569 176.117 0.083 0.000 1.026 122 I CA -0.379 60.974 61.300 0.089 0.000 1.078 122 I CB 2.018 40.072 38.000 0.091 0.000 1.249 122 I HN 0.685 nan 8.210 nan 0.000 0.429 123 N N 6.856 125.608 118.700 0.086 0.000 2.392 123 N HA 0.556 5.312 4.740 0.027 0.000 0.283 123 N C -1.187 174.373 175.510 0.084 0.000 1.003 123 N CA -0.450 52.647 53.050 0.077 0.000 0.892 123 N CB 1.184 39.711 38.487 0.067 0.000 1.193 123 N HN 0.505 nan 8.380 nan 0.000 0.487 124 M N 2.468 122.117 119.600 0.081 0.000 2.065 124 M HA 0.215 4.711 4.480 0.027 0.000 0.308 124 M C -0.589 175.766 176.300 0.091 0.000 0.939 124 M CA -0.384 54.969 55.300 0.088 0.000 0.890 124 M CB 1.237 33.889 32.600 0.087 0.000 1.383 124 M HN 0.432 nan 8.290 nan 0.000 0.381 125 S N 4.537 120.306 115.700 0.115 0.000 4.120 125 S HA 0.467 4.953 4.470 0.027 0.000 0.196 125 S C -0.569 174.135 174.600 0.172 0.000 1.447 125 S CA -0.499 57.791 58.200 0.150 0.000 0.939 125 S CB -0.833 62.465 63.200 0.163 0.000 1.496 125 S HN 0.561 nan 8.310 nan 0.000 0.460 126 L N -1.807 119.473 121.223 0.095 0.000 2.710 126 L HA 1.049 5.405 4.340 0.027 0.000 0.260 126 L C -0.518 176.376 176.870 0.040 0.000 0.993 126 L CA -0.767 54.102 54.840 0.048 0.000 0.877 126 L CB 1.052 43.130 42.059 0.031 0.000 1.461 126 L HN 0.159 nan 8.230 nan 0.000 0.413 127 G N -1.347 107.466 108.800 0.022 0.000 2.673 127 G HA2 0.754 4.730 3.960 0.027 0.000 0.292 127 G HA3 0.754 4.730 3.960 0.027 0.000 0.292 127 G C -1.451 173.476 174.900 0.045 0.000 1.450 127 G CA -0.240 44.882 45.100 0.037 0.000 0.837 127 G HN 1.045 nan 8.290 nan 0.000 0.505 128 G N -1.439 107.429 108.800 0.113 0.000 2.605 128 G HA2 0.695 4.671 3.960 0.027 0.000 0.296 128 G HA3 0.695 4.671 3.960 0.027 0.000 0.296 128 G C 0.677 175.703 174.900 0.209 0.000 1.304 128 G CA 0.507 45.696 45.100 0.149 0.000 0.941 128 G HN 1.406 nan 8.290 nan 0.000 0.475 129 A N -0.016 122.912 122.820 0.180 0.000 2.016 129 A HA 0.453 4.789 4.320 0.027 0.000 0.217 129 A C 1.355 179.130 177.584 0.319 0.000 1.162 129 A CA 1.259 53.406 52.037 0.183 0.000 0.662 129 A CB -0.081 18.982 19.000 0.106 0.000 0.812 129 A HN 0.591 nan 8.150 nan 0.000 0.450 130 S N -1.816 114.034 115.700 0.251 0.000 2.526 130 S HA 0.607 5.093 4.470 0.027 0.000 0.293 130 S C 0.287 174.704 174.600 -0.304 0.000 1.092 130 S CA -0.230 57.947 58.200 -0.038 0.000 0.980 130 S CB 1.691 64.875 63.200 -0.027 0.000 1.048 130 S HN 0.602 nan 8.310 nan 0.000 0.483 131 G N 1.281 109.393 108.800 -1.146 0.000 2.671 131 G HA2 0.774 4.750 3.960 0.027 0.000 0.275 131 G HA3 0.774 4.750 3.960 0.027 0.000 0.275 131 G C -0.669 173.896 174.900 -0.559 0.000 1.368 131 G CA -0.462 44.150 45.100 -0.813 0.000 1.044 131 G HN 1.025 nan 8.290 nan 0.000 0.543 132 S N -3.065 112.450 115.700 -0.308 0.000 2.588 132 S HA 0.460 4.946 4.470 0.027 0.000 0.269 132 S C 0.937 175.438 174.600 -0.166 0.000 1.157 132 S CA 0.341 58.357 58.200 -0.306 0.000 0.824 132 S CB 1.191 64.114 63.200 -0.461 0.000 1.126 132 S HN 0.735 nan 8.310 nan 0.000 0.464 133 T N 1.408 115.869 114.554 -0.155 0.000 2.607 133 T HA -0.146 4.220 4.350 0.027 0.000 0.267 133 T C 2.148 176.767 174.700 -0.135 0.000 1.049 133 T CA 1.839 63.861 62.100 -0.130 0.000 1.162 133 T CB -1.242 67.566 68.868 -0.100 0.000 0.863 133 T HN 1.091 nan 8.240 nan 0.000 0.424 134 A N 1.386 124.137 122.820 -0.115 0.000 1.902 134 A HA -0.003 4.333 4.320 0.027 0.000 0.217 134 A C 2.428 179.959 177.584 -0.088 0.000 1.181 134 A CA 1.940 53.924 52.037 -0.089 0.000 0.623 134 A CB -0.862 18.100 19.000 -0.064 0.000 0.818 134 A HN 0.527 nan 8.150 nan 0.000 0.443 135 M N -0.533 119.019 119.600 -0.079 0.000 2.108 135 M HA -0.195 4.301 4.480 0.027 0.000 0.261 135 M C 2.170 178.394 176.300 -0.126 0.000 1.066 135 M CA 2.373 57.664 55.300 -0.014 0.000 1.107 135 M CB -0.175 32.489 32.600 0.107 0.000 1.356 135 M HN 0.475 nan 8.290 nan 0.000 0.406 136 K N -0.283 119.900 120.400 -0.362 0.000 2.148 136 K HA -0.212 4.124 4.320 0.027 0.000 0.204 136 K C 1.893 178.278 176.600 -0.358 0.000 1.050 136 K CA 1.569 57.398 56.287 -0.763 0.000 0.942 136 K CB -0.105 31.839 32.500 -0.927 0.000 0.724 136 K HN 0.470 nan 8.250 nan 0.000 0.446 137 Q N -0.140 119.530 119.800 -0.216 0.000 2.050 137 Q HA -0.152 4.204 4.340 0.027 0.000 0.202 137 Q C 2.057 178.008 176.000 -0.083 0.000 0.980 137 Q CA 1.909 57.637 55.803 -0.125 0.000 0.840 137 Q CB -0.168 28.514 28.738 -0.093 0.000 0.898 137 Q HN 0.490 nan 8.270 nan 0.000 0.424 138 A N -0.052 122.726 122.820 -0.070 0.000 1.898 138 A HA -0.142 4.194 4.320 0.027 0.000 0.216 138 A C 2.177 179.756 177.584 -0.008 0.000 1.181 138 A CA 1.659 53.678 52.037 -0.030 0.000 0.620 138 A CB -0.770 18.221 19.000 -0.015 0.000 0.819 138 A HN 0.368 nan 8.150 nan 0.000 0.442 139 V N -2.204 117.699 119.914 -0.018 0.000 2.591 139 V HA -0.108 4.028 4.120 0.027 0.000 0.249 139 V C 1.694 177.809 176.094 0.035 0.000 1.053 139 V CA 2.008 64.323 62.300 0.024 0.000 1.068 139 V CB -0.861 30.996 31.823 0.057 0.000 0.689 139 V HN 0.314 nan 8.190 nan 0.000 0.462 140 D N 1.413 121.803 120.400 -0.016 0.000 2.117 140 D HA -0.120 4.536 4.640 0.027 0.000 0.198 140 D C 2.115 178.455 176.300 0.065 0.000 0.982 140 D CA 1.941 55.962 54.000 0.035 0.000 0.828 140 D CB -0.476 40.308 40.800 -0.027 0.000 0.967 140 D HN 0.642 nan 8.370 nan 0.000 0.464 141 N N 0.293 119.004 118.700 0.019 0.000 2.188 141 N HA -0.073 4.683 4.740 0.027 0.000 0.184 141 N C 1.749 177.274 175.510 0.026 0.000 1.018 141 N CA 0.909 53.965 53.050 0.011 0.000 0.858 141 N CB 0.062 38.542 38.487 -0.012 0.000 0.989 141 N HN 0.066 nan 8.380 nan 0.000 0.426 142 A N 0.428 123.277 122.820 0.048 0.000 1.930 142 A HA -0.180 4.156 4.320 0.027 0.000 0.217 142 A C 1.972 179.617 177.584 0.103 0.000 1.175 142 A CA 1.003 53.074 52.037 0.057 0.000 0.627 142 A CB -0.771 18.267 19.000 0.064 0.000 0.815 142 A HN 0.427 nan 8.150 nan 0.000 0.443 143 Y N 0.652 120.949 120.300 -0.005 0.000 2.163 143 Y HA -0.025 4.543 4.550 0.029 0.000 0.288 143 Y C 2.625 178.520 175.900 -0.007 0.000 1.136 143 Y CA 0.925 59.025 58.100 0.000 0.000 1.147 143 Y CB -0.691 37.773 38.460 0.007 0.000 0.987 143 Y HN 0.288 nan 8.280 nan 0.000 0.509 144 A N 0.370 123.161 122.820 -0.048 0.000 2.015 144 A HA -0.118 4.218 4.320 0.027 0.000 0.219 144 A C 2.147 179.660 177.584 -0.119 0.000 1.163 144 A CA 1.229 53.186 52.037 -0.134 0.000 0.646 144 A CB -0.436 18.534 19.000 -0.050 0.000 0.806 144 A HN 0.442 nan 8.150 nan 0.000 0.448 145 R N -1.293 119.166 120.500 -0.069 0.000 2.310 145 R HA 0.141 4.497 4.340 0.027 0.000 0.202 145 R C 1.104 177.365 176.300 -0.066 0.000 0.933 145 R CA 0.689 56.753 56.100 -0.060 0.000 1.054 145 R CB -0.049 30.228 30.300 -0.039 0.000 0.985 145 R HN 0.725 nan 8.270 nan 0.000 0.489 146 G N 0.646 109.391 108.800 -0.092 0.000 2.144 146 G HA2 -0.223 3.753 3.960 0.027 0.000 0.218 146 G HA3 -0.223 3.753 3.960 0.027 0.000 0.218 146 G C 0.061 174.953 174.900 -0.014 0.000 0.988 146 G CA -0.147 44.908 45.100 -0.075 0.000 0.659 146 G HN 0.112 nan 8.290 nan 0.000 0.522 147 V N 0.957 120.890 119.914 0.031 0.000 2.481 147 V HA 0.568 4.704 4.120 0.027 0.000 0.286 147 V C 0.915 177.104 176.094 0.158 0.000 1.042 147 V CA -0.811 61.533 62.300 0.073 0.000 0.928 147 V CB 1.927 33.788 31.823 0.063 0.000 0.986 147 V HN 0.215 nan 8.190 nan 0.000 0.462 148 V N 5.596 125.588 119.914 0.129 0.000 2.389 148 V HA 0.211 4.347 4.120 0.027 0.000 0.264 148 V C 0.054 176.214 176.094 0.111 0.000 1.049 148 V CA -0.231 62.160 62.300 0.151 0.000 0.932 148 V CB 1.197 33.086 31.823 0.110 0.000 1.011 148 V HN 0.633 nan 8.190 nan 0.000 0.475 149 V N 6.416 126.387 119.914 0.096 0.000 2.370 149 V HA 0.492 4.628 4.120 0.027 0.000 0.279 149 V C -0.054 176.054 176.094 0.023 0.000 1.029 149 V CA -0.482 61.852 62.300 0.056 0.000 0.870 149 V CB 1.542 33.394 31.823 0.048 0.000 0.984 149 V HN 0.578 nan 8.190 nan 0.000 0.451 150 V N 3.571 123.510 119.914 0.042 0.000 2.540 150 V HA 0.960 5.096 4.120 0.027 0.000 0.302 150 V C 0.145 176.267 176.094 0.045 0.000 1.035 150 V CA -0.382 61.940 62.300 0.037 0.000 0.873 150 V CB 1.566 33.418 31.823 0.049 0.000 0.992 150 V HN 1.072 nan 8.190 nan 0.000 0.428 151 A N 2.928 125.768 122.820 0.034 0.000 2.566 151 A HA 0.961 5.297 4.320 0.027 0.000 0.292 151 A C -0.258 177.345 177.584 0.031 0.000 1.112 151 A CA -0.348 51.713 52.037 0.040 0.000 0.707 151 A CB 1.634 20.656 19.000 0.037 0.000 1.302 151 A HN 1.560 nan 8.150 nan 0.000 0.409 152 A N 0.337 123.183 122.820 0.043 0.000 2.454 152 A HA 0.536 4.872 4.320 0.027 0.000 0.260 152 A C 1.312 178.901 177.584 0.008 0.000 1.106 152 A CA 0.391 52.455 52.037 0.045 0.000 0.780 152 A CB -0.072 18.970 19.000 0.070 0.000 1.044 152 A HN 2.154 nan 8.150 nan 0.000 0.498 153 A N 2.597 125.414 122.820 -0.006 0.000 1.933 153 A HA 0.436 4.772 4.320 0.027 0.000 0.218 153 A C 1.400 178.949 177.584 -0.057 0.000 1.175 153 A CA 1.714 53.718 52.037 -0.056 0.000 0.628 153 A CB -0.598 18.357 19.000 -0.075 0.000 0.814 153 A HN 2.682 nan 8.150 nan 0.000 0.444 154 G N -2.132 106.664 108.800 -0.006 0.000 2.317 154 G HA2 0.224 4.200 3.960 0.027 0.000 0.445 154 G HA3 0.224 4.200 3.960 0.027 0.000 0.445 154 G C -1.104 173.830 174.900 0.057 0.000 1.486 154 G CA -0.299 44.802 45.100 0.002 0.000 0.991 154 G HN 0.161 nan 8.290 nan 0.000 0.660 155 N N 0.321 119.060 118.700 0.065 0.000 2.541 155 N HA 0.223 4.979 4.740 0.027 0.000 0.297 155 N C 0.936 176.504 175.510 0.097 0.000 1.503 155 N CA 0.273 53.408 53.050 0.141 0.000 0.919 155 N CB 1.168 39.710 38.487 0.093 0.000 1.305 155 N HN 0.447 nan 8.380 nan 0.000 0.501 156 S N -0.985 114.744 115.700 0.048 0.000 2.540 156 S HA 0.320 4.806 4.470 0.027 0.000 0.218 156 S C 1.410 176.028 174.600 0.030 0.000 0.977 156 S CA -0.043 58.176 58.200 0.031 0.000 0.918 156 S CB 0.649 63.852 63.200 0.004 0.000 0.806 156 S HN 0.580 nan 8.310 nan 0.000 0.496 157 G N 2.521 111.341 108.800 0.033 0.000 2.566 157 G HA2 -0.267 3.709 3.960 0.027 0.000 0.280 157 G HA3 -0.267 3.709 3.960 0.027 0.000 0.280 157 G C -0.140 174.752 174.900 -0.012 0.000 1.225 157 G CA -0.064 45.043 45.100 0.012 0.000 0.966 157 G HN 1.160 nan 8.290 nan 0.000 0.560 158 S N -1.534 114.181 115.700 0.025 0.000 2.501 158 S HA 0.765 5.251 4.470 0.027 0.000 0.301 158 S C -0.309 174.332 174.600 0.069 0.000 1.096 158 S CA 0.361 58.597 58.200 0.060 0.000 1.063 158 S CB 2.216 65.514 63.200 0.163 0.000 1.042 158 S HN 1.523 nan 8.310 nan 0.000 0.494 159 S N 1.530 117.275 115.700 0.076 0.000 2.413 159 S HA 0.633 5.119 4.470 0.027 0.000 0.170 159 S C 0.478 175.122 174.600 0.073 0.000 1.294 159 S CA 0.106 58.344 58.200 0.064 0.000 1.201 159 S CB -0.188 63.037 63.200 0.042 0.000 1.328 159 S HN 1.762 nan 8.310 nan 0.000 0.418 160 G N 2.263 111.111 108.800 0.079 0.000 2.598 160 G HA2 -0.251 3.725 3.960 0.027 0.000 0.269 160 G HA3 -0.251 3.725 3.960 0.027 0.000 0.269 160 G C 0.709 175.638 174.900 0.049 0.000 1.289 160 G CA 0.091 45.222 45.100 0.053 0.000 0.926 160 G HN 0.804 nan 8.290 nan 0.000 0.567 161 S N 0.459 116.138 115.700 -0.035 0.000 2.805 161 S HA 0.240 4.726 4.470 0.027 0.000 0.230 161 S C 1.154 175.819 174.600 0.109 0.000 0.968 161 S CA 1.246 59.361 58.200 -0.141 0.000 0.976 161 S CB -0.745 62.329 63.200 -0.209 0.000 0.787 161 S HN 0.802 nan 8.310 nan 0.000 0.533 162 T N 2.901 117.545 114.554 0.150 0.000 2.779 162 T HA 0.072 4.438 4.350 0.027 0.000 0.296 162 T C 0.085 174.873 174.700 0.146 0.000 0.938 162 T CA -0.211 61.966 62.100 0.130 0.000 1.119 162 T CB 0.092 68.999 68.868 0.066 0.000 0.891 162 T HN 0.440 nan 8.240 nan 0.000 0.526 163 N N 2.504 121.257 118.700 0.088 0.000 2.438 163 N HA 0.053 4.809 4.740 0.027 0.000 0.267 163 N C 1.163 176.611 175.510 -0.105 0.000 1.222 163 N CA -0.130 52.884 53.050 -0.061 0.000 0.930 163 N CB 0.472 38.932 38.487 -0.045 0.000 1.083 163 N HN 0.639 nan 8.380 nan 0.000 0.476 164 T N 0.893 115.341 114.554 -0.175 0.000 3.129 164 T HA 0.246 4.612 4.350 0.027 0.000 0.267 164 T C 0.442 175.043 174.700 -0.165 0.000 1.018 164 T CA -0.404 61.616 62.100 -0.132 0.000 0.903 164 T CB -0.215 68.591 68.868 -0.102 0.000 1.067 164 T HN 0.214 nan 8.240 nan 0.000 0.549 165 I N 2.758 123.192 120.570 -0.227 0.000 2.648 165 I HA 0.506 4.692 4.170 0.027 0.000 0.284 165 I C 1.229 177.161 176.117 -0.309 0.000 1.153 165 I CA 0.002 61.148 61.300 -0.255 0.000 1.426 165 I CB 0.417 38.243 38.000 -0.291 0.000 1.381 165 I HN 0.327 nan 8.210 nan 0.000 0.571 166 G N 4.434 113.066 108.800 -0.281 0.000 2.601 166 G HA2 0.534 4.510 3.960 0.027 0.000 0.317 166 G HA3 0.534 4.510 3.960 0.027 0.000 0.317 166 G C -1.432 173.192 174.900 -0.459 0.000 1.246 166 G CA -0.448 44.471 45.100 -0.301 0.000 1.012 166 G HN 0.346 nan 8.290 nan 0.000 0.494 167 Y N 0.014 120.232 120.300 -0.136 0.000 2.323 167 Y HA 0.352 4.918 4.550 0.027 0.000 0.331 167 Y C -1.237 174.630 175.900 -0.054 0.000 1.092 167 Y CA -2.047 55.933 58.100 -0.199 0.000 1.150 167 Y CB 2.347 40.687 38.460 -0.200 0.000 1.200 167 Y HN 0.308 nan 8.280 nan 0.000 0.472 168 P HA 0.102 nan 4.420 nan 0.000 0.257 168 P C 0.594 177.848 177.300 -0.077 0.000 1.325 168 P CA 0.480 63.615 63.100 0.059 0.000 0.850 168 P CB 0.176 32.025 31.700 0.248 0.000 1.324 169 A N 0.904 123.643 122.820 -0.135 0.000 2.019 169 A HA -0.147 4.189 4.320 0.027 0.000 0.219 169 A C 2.283 179.734 177.584 -0.222 0.000 1.164 169 A CA 1.303 53.257 52.037 -0.139 0.000 0.644 169 A CB -0.929 17.996 19.000 -0.126 0.000 0.805 169 A HN 0.123 nan 8.150 nan 0.000 0.449 170 K N -1.442 118.694 120.400 -0.439 0.000 2.283 170 K HA -0.076 4.260 4.320 0.027 0.000 0.202 170 K C -0.517 175.949 176.600 -0.224 0.000 1.048 170 K CA 0.225 56.238 56.287 -0.457 0.000 0.948 170 K CB -0.179 31.788 32.500 -0.888 0.000 0.742 170 K HN 0.479 nan 8.250 nan 0.000 0.458 171 Y N 1.887 122.177 120.300 -0.017 0.000 2.511 171 Y HA -0.073 4.495 4.550 0.030 0.000 0.332 171 Y C 1.103 176.975 175.900 -0.047 0.000 1.177 171 Y CA -0.760 57.349 58.100 0.015 0.000 1.422 171 Y CB 0.453 38.940 38.460 0.044 0.000 1.271 171 Y HN 0.207 nan 8.280 nan 0.000 0.550 172 D N -1.452 119.031 120.400 0.138 0.000 2.350 172 D HA -0.147 4.509 4.640 0.027 0.000 0.216 172 D C 1.190 177.438 176.300 -0.087 0.000 0.968 172 D CA 1.168 55.180 54.000 0.021 0.000 0.894 172 D CB -0.516 40.307 40.800 0.038 0.000 0.909 172 D HN 0.374 nan 8.370 nan 0.000 0.520 173 S N -0.873 114.763 115.700 -0.107 0.000 2.575 173 S HA 0.229 4.715 4.470 0.027 0.000 0.215 173 S C 0.543 174.856 174.600 -0.479 0.000 0.966 173 S CA -0.614 57.331 58.200 -0.425 0.000 0.911 173 S CB 0.034 63.145 63.200 -0.149 0.000 0.780 173 S HN 0.069 nan 8.310 nan 0.000 0.514 174 V N 2.215 122.012 119.914 -0.195 0.000 2.555 174 V HA 0.440 4.576 4.120 0.027 0.000 0.302 174 V C -0.179 175.852 176.094 -0.104 0.000 1.038 174 V CA -1.024 61.207 62.300 -0.115 0.000 0.887 174 V CB 1.671 33.504 31.823 0.016 0.000 0.991 174 V HN 0.385 nan 8.190 nan 0.000 0.434 175 I N 4.096 124.619 120.570 -0.079 0.000 2.363 175 I HA 0.356 4.542 4.170 0.027 0.000 0.292 175 I C 0.842 176.939 176.117 -0.033 0.000 1.075 175 I CA 0.133 61.404 61.300 -0.049 0.000 1.333 175 I CB 0.918 38.907 38.000 -0.019 0.000 1.415 175 I HN 0.715 nan 8.210 nan 0.000 0.502 176 A N 7.398 130.190 122.820 -0.047 0.000 2.347 176 A HA 0.538 4.874 4.320 0.027 0.000 0.287 176 A C -0.212 177.351 177.584 -0.035 0.000 1.199 176 A CA -0.328 51.676 52.037 -0.055 0.000 0.851 176 A CB 0.259 19.202 19.000 -0.095 0.000 1.118 176 A HN 0.500 nan 8.150 nan 0.000 0.525 177 V N 3.311 123.217 119.914 -0.014 0.000 2.417 177 V HA 0.629 4.765 4.120 0.027 0.000 0.291 177 V C 0.995 177.094 176.094 0.008 0.000 1.024 177 V CA -0.053 62.252 62.300 0.007 0.000 0.861 177 V CB 1.297 33.143 31.823 0.039 0.000 0.985 177 V HN 1.075 nan 8.190 nan 0.000 0.436 178 G N 2.774 111.571 108.800 -0.005 0.000 2.531 178 G HA2 0.734 4.710 3.960 0.027 0.000 0.313 178 G HA3 0.734 4.710 3.960 0.027 0.000 0.313 178 G C -0.564 174.347 174.900 0.017 0.000 1.238 178 G CA -0.279 44.812 45.100 -0.016 0.000 0.994 178 G HN 1.082 nan 8.290 nan 0.000 0.493 179 A N -0.798 122.020 122.820 -0.003 0.000 2.342 179 A HA 0.754 5.090 4.320 0.027 0.000 0.323 179 A C -0.004 177.547 177.584 -0.055 0.000 1.125 179 A CA -0.410 51.639 52.037 0.021 0.000 0.785 179 A CB 1.404 20.489 19.000 0.142 0.000 1.221 179 A HN 1.763 nan 8.150 nan 0.000 0.463 180 V N -0.217 119.705 119.914 0.015 0.000 3.166 180 V HA 0.882 5.018 4.120 0.027 0.000 0.317 180 V C -0.444 175.693 176.094 0.071 0.000 1.136 180 V CA -0.674 61.638 62.300 0.020 0.000 1.035 180 V CB 1.709 33.565 31.823 0.055 0.000 1.110 180 V HN 0.948 nan 8.190 nan 0.000 0.450 181 D N -0.432 119.994 120.400 0.044 0.000 2.592 181 D HA 0.361 5.017 4.640 0.027 0.000 0.259 181 D C 1.144 177.403 176.300 -0.068 0.000 1.144 181 D CA 0.051 54.074 54.000 0.039 0.000 1.080 181 D CB 0.935 41.724 40.800 -0.019 0.000 1.225 181 D HN 0.719 nan 8.370 nan 0.000 0.619 182 S N -1.101 114.345 115.700 -0.423 0.000 2.537 182 S HA -0.133 4.353 4.470 0.027 0.000 0.240 182 S C 0.797 175.237 174.600 -0.266 0.000 0.981 182 S CA 0.375 58.137 58.200 -0.731 0.000 0.948 182 S CB -0.611 61.927 63.200 -1.103 0.000 0.759 182 S HN 0.464 nan 8.310 nan 0.000 0.531 183 N N 0.723 119.332 118.700 -0.152 0.000 2.280 183 N HA 0.202 4.958 4.740 0.027 0.000 0.192 183 N C -0.066 175.420 175.510 -0.040 0.000 1.109 183 N CA 0.483 53.483 53.050 -0.083 0.000 0.855 183 N CB 0.402 38.848 38.487 -0.069 0.000 0.974 183 N HN 0.338 nan 8.380 nan 0.000 0.482 184 S N 0.044 115.733 115.700 -0.018 0.000 3.315 184 S HA -0.163 4.323 4.470 0.027 0.000 0.283 184 S C -0.243 174.368 174.600 0.019 0.000 1.279 184 S CA 0.374 58.580 58.200 0.009 0.000 0.984 184 S CB -1.668 61.531 63.200 -0.002 0.000 1.184 184 S HN 0.559 nan 8.310 nan 0.000 0.653 185 N N 0.713 119.422 118.700 0.015 0.000 2.487 185 N HA 0.416 5.172 4.740 0.027 0.000 0.292 185 N C -0.081 175.455 175.510 0.042 0.000 1.108 185 N CA -0.864 52.213 53.050 0.044 0.000 0.956 185 N CB 0.631 39.123 38.487 0.007 0.000 1.176 185 N HN 0.275 nan 8.380 nan 0.000 0.484 186 R N 1.436 121.989 120.500 0.088 0.000 2.538 186 R HA 0.150 4.506 4.340 0.027 0.000 0.282 186 R C -0.528 175.661 176.300 -0.185 0.000 1.009 186 R CA -0.303 55.752 56.100 -0.074 0.000 1.063 186 R CB 0.241 30.397 30.300 -0.240 0.000 0.945 186 R HN 0.623 nan 8.270 nan 0.000 0.414 187 A N 3.294 125.912 122.820 -0.337 0.000 2.440 187 A HA 0.104 4.440 4.320 0.027 0.000 0.251 187 A C 1.311 178.532 177.584 -0.605 0.000 1.089 187 A CA 0.191 51.868 52.037 -0.599 0.000 0.779 187 A CB 0.635 18.910 19.000 -1.209 0.000 1.022 187 A HN 1.026 nan 8.150 nan 0.000 0.492 188 S N 1.873 117.343 115.700 -0.383 0.000 2.419 188 S HA -0.199 4.287 4.470 0.027 0.000 0.233 188 S C 1.300 175.812 174.600 -0.147 0.000 1.016 188 S CA 1.798 59.887 58.200 -0.186 0.000 0.974 188 S CB -0.792 62.382 63.200 -0.044 0.000 0.786 188 S HN 1.100 nan 8.310 nan 0.000 0.492 189 F N 1.602 121.550 119.950 -0.003 0.000 2.615 189 F HA 0.448 4.978 4.527 0.004 0.000 0.297 189 F C 1.069 176.857 175.800 -0.021 0.000 1.124 189 F CA -0.380 57.615 58.000 -0.007 0.000 1.451 189 F CB -1.119 37.881 39.000 -0.000 0.000 1.103 189 F HN 0.107 nan 8.300 nan 0.000 0.569 190 S N 1.514 117.026 115.700 -0.313 0.000 2.546 190 S HA 0.101 4.587 4.470 0.027 0.000 0.290 190 S C 0.566 175.112 174.600 -0.090 0.000 1.262 190 S CA -0.369 57.749 58.200 -0.136 0.000 1.083 190 S CB -0.201 62.834 63.200 -0.274 0.000 0.859 190 S HN 0.380 nan 8.310 nan 0.000 0.495 191 S N 2.900 118.569 115.700 -0.051 0.000 2.566 191 S HA 0.283 4.769 4.470 0.027 0.000 0.280 191 S C 0.164 174.632 174.600 -0.221 0.000 1.343 191 S CA -0.205 57.928 58.200 -0.112 0.000 1.036 191 S CB 0.529 63.666 63.200 -0.107 0.000 0.866 191 S HN 0.811 nan 8.310 nan 0.000 0.526 192 V N -0.754 118.969 119.914 -0.319 0.000 3.126 192 V HA 1.106 5.242 4.120 0.027 0.000 0.314 192 V C 0.164 175.749 176.094 -0.849 0.000 1.138 192 V CA -0.159 61.784 62.300 -0.596 0.000 1.034 192 V CB 1.314 32.733 31.823 -0.673 0.000 1.075 192 V HN 1.236 nan 8.190 nan 0.000 0.442 193 G N -0.443 107.550 108.800 -1.346 0.000 2.353 193 G HA2 0.574 4.550 3.960 0.027 0.000 0.308 193 G HA3 0.574 4.550 3.960 0.027 0.000 0.308 193 G C 0.294 174.828 174.900 -0.610 0.000 1.418 193 G CA -0.157 44.264 45.100 -1.131 0.000 0.966 193 G HN 1.745 nan 8.290 nan 0.000 0.638 194 A N -0.355 122.332 122.820 -0.221 0.000 1.948 194 A HA -0.006 4.330 4.320 0.027 0.000 0.220 194 A C 1.869 179.403 177.584 -0.083 0.000 1.177 194 A CA 2.614 54.629 52.037 -0.038 0.000 0.636 194 A CB -0.398 18.622 19.000 0.035 0.000 0.815 194 A HN 0.787 nan 8.150 nan 0.000 0.449 195 E N -0.857 119.263 120.200 -0.132 0.000 2.481 195 E HA 0.117 4.483 4.350 0.027 0.000 0.195 195 E C 0.242 176.767 176.600 -0.125 0.000 1.047 195 E CA -0.334 55.998 56.400 -0.114 0.000 0.867 195 E CB -0.174 29.444 29.700 -0.137 0.000 0.858 195 E HN 0.464 nan 8.360 nan 0.000 0.513 196 L N 1.400 122.522 121.223 -0.169 0.000 2.601 196 L HA -0.076 4.280 4.340 0.027 0.000 0.277 196 L C 1.053 177.877 176.870 -0.077 0.000 1.219 196 L CA 0.951 55.704 54.840 -0.146 0.000 0.915 196 L CB 0.611 42.548 42.059 -0.204 0.000 1.160 196 L HN 0.032 nan 8.230 nan 0.000 0.494 197 E N 3.590 123.759 120.200 -0.052 0.000 2.207 197 E HA 0.198 4.564 4.350 0.027 0.000 0.197 197 E C -0.298 176.304 176.600 0.004 0.000 0.914 197 E CA 0.656 57.044 56.400 -0.019 0.000 0.914 197 E CB 0.614 30.302 29.700 -0.020 0.000 0.893 197 E HN 0.546 nan 8.360 nan 0.000 0.479 198 V N -1.338 118.578 119.914 0.005 0.000 3.181 198 V HA 0.584 4.720 4.120 0.027 0.000 0.308 198 V C -0.766 175.342 176.094 0.024 0.000 1.214 198 V CA -1.206 61.108 62.300 0.024 0.000 1.053 198 V CB 1.922 33.763 31.823 0.031 0.000 1.069 198 V HN -0.011 nan 8.190 nan 0.000 0.441 199 M N 1.627 121.250 119.600 0.038 0.000 2.535 199 M HA 0.943 5.439 4.480 0.027 0.000 0.314 199 M C -0.204 176.116 176.300 0.033 0.000 1.153 199 M CA -0.407 54.917 55.300 0.040 0.000 0.924 199 M CB 1.647 34.289 32.600 0.071 0.000 1.710 199 M HN 1.310 nan 8.290 nan 0.000 0.451 200 A N 2.776 125.610 122.820 0.024 0.000 2.593 200 A HA 0.946 5.283 4.320 0.027 0.000 0.290 200 A C -2.873 174.674 177.584 -0.062 0.000 1.126 200 A CA -1.494 50.529 52.037 -0.025 0.000 0.695 200 A CB 1.373 20.385 19.000 0.020 0.000 1.290 200 A HN 0.510 nan 8.150 nan 0.000 0.414 201 P HA 0.299 nan 4.420 nan 0.000 0.267 201 P C 0.592 177.890 177.300 -0.003 0.000 1.209 201 P CA 0.777 63.786 63.100 -0.151 0.000 0.763 201 P CB 0.851 32.268 31.700 -0.472 0.000 0.816 202 G N 1.840 110.741 108.800 0.169 0.000 3.581 202 G HA2 0.435 4.411 3.960 0.027 0.000 0.248 202 G HA3 0.435 4.411 3.960 0.027 0.000 0.248 202 G C -0.069 175.052 174.900 0.367 0.000 1.037 202 G CA 0.136 45.396 45.100 0.268 0.000 0.902 202 G HN 0.670 nan 8.290 nan 0.000 0.512 203 A N -0.076 122.963 122.820 0.365 0.000 2.331 203 A HA 0.682 5.018 4.320 0.027 0.000 0.320 203 A C 1.056 178.848 177.584 0.347 0.000 1.138 203 A CA 0.137 52.394 52.037 0.367 0.000 0.790 203 A CB 0.730 19.923 19.000 0.322 0.000 1.206 203 A HN 1.668 nan 8.150 nan 0.000 0.470 204 G N 1.087 110.046 108.800 0.265 0.000 2.314 204 G HA2 -0.075 3.901 3.960 0.027 0.000 0.292 204 G HA3 -0.075 3.901 3.960 0.027 0.000 0.292 204 G C -0.036 175.074 174.900 0.350 0.000 1.059 204 G CA 0.268 45.523 45.100 0.259 0.000 0.982 204 G HN 1.337 nan 8.290 nan 0.000 0.505 205 V N 0.945 121.038 119.914 0.299 0.000 2.406 205 V HA 0.391 4.528 4.120 0.027 0.000 0.272 205 V C 0.335 176.658 176.094 0.381 0.000 1.043 205 V CA -0.910 61.570 62.300 0.300 0.000 0.915 205 V CB 1.137 33.137 31.823 0.295 0.000 0.988 205 V HN 0.363 nan 8.190 nan 0.000 0.466 206 Y N 4.576 124.957 120.300 0.135 0.000 2.336 206 Y HA 0.586 5.150 4.550 0.023 0.000 0.335 206 Y C 0.447 176.293 175.900 -0.089 0.000 1.046 206 Y CA 0.533 58.681 58.100 0.080 0.000 1.198 206 Y CB 1.301 39.800 38.460 0.065 0.000 1.182 206 Y HN 0.709 nan 8.280 nan 0.000 0.502 207 S N 2.181 117.537 115.700 -0.574 0.000 2.727 207 S HA 0.461 4.947 4.470 0.027 0.000 0.278 207 S C -1.136 173.189 174.600 -0.457 0.000 1.186 207 S CA -0.457 57.353 58.200 -0.649 0.000 0.836 207 S CB 0.511 63.107 63.200 -1.007 0.000 1.186 207 S HN 0.740 nan 8.310 nan 0.000 0.499 208 T N 0.962 115.315 114.554 -0.336 0.000 2.940 208 T HA 0.450 4.816 4.350 0.027 0.000 0.309 208 T C -0.911 173.672 174.700 -0.196 0.000 1.056 208 T CA 0.216 62.074 62.100 -0.403 0.000 1.137 208 T CB 0.164 68.624 68.868 -0.680 0.000 0.976 208 T HN 0.525 nan 8.240 nan 0.000 0.547 209 Y N 2.448 122.552 120.300 -0.327 0.000 2.519 209 Y HA 0.431 4.997 4.550 0.027 0.000 0.336 209 Y C -2.758 173.114 175.900 -0.046 0.000 1.089 209 Y CA -2.510 55.522 58.100 -0.113 0.000 1.025 209 Y CB 2.292 40.736 38.460 -0.026 0.000 1.318 209 Y HN 0.504 nan 8.280 nan 0.000 0.452 210 P HA 0.182 nan 4.420 nan 0.000 0.271 210 P C -0.980 176.265 177.300 -0.093 0.000 1.218 210 P CA 0.022 63.019 63.100 -0.171 0.000 0.780 210 P CB 0.727 32.276 31.700 -0.252 0.000 0.901 211 T N 2.871 117.396 114.554 -0.049 0.000 2.770 211 T HA 0.236 4.602 4.350 0.027 0.000 0.297 211 T C 0.380 175.003 174.700 -0.129 0.000 0.997 211 T CA -0.511 61.543 62.100 -0.076 0.000 0.949 211 T CB -0.723 68.102 68.868 -0.073 0.000 0.941 211 T HN 0.477 nan 8.240 nan 0.000 0.457 212 N N 0.722 119.274 118.700 -0.248 0.000 2.741 212 N HA -0.188 4.568 4.740 0.027 0.000 0.250 212 N C 0.167 175.381 175.510 -0.492 0.000 1.115 212 N CA 0.784 53.459 53.050 -0.624 0.000 0.724 212 N CB -0.541 37.728 38.487 -0.362 0.000 1.090 212 N HN 0.587 nan 8.380 nan 0.000 0.558 213 T N -1.385 112.996 114.554 -0.289 0.000 2.633 213 T HA 0.713 5.079 4.350 0.027 0.000 0.262 213 T C -1.836 172.477 174.700 -0.644 0.000 0.920 213 T CA -0.324 61.596 62.100 -0.300 0.000 1.062 213 T CB 1.016 69.891 68.868 0.010 0.000 1.390 213 T HN 0.144 nan 8.240 nan 0.000 0.549 214 Y N -0.516 119.838 120.300 0.090 0.000 2.513 214 Y HA 0.736 5.301 4.550 0.025 0.000 0.340 214 Y C 0.012 175.815 175.900 -0.162 0.000 1.055 214 Y CA -0.950 57.051 58.100 -0.166 0.000 1.020 214 Y CB 2.112 40.310 38.460 -0.437 0.000 1.301 214 Y HN 0.884 nan 8.280 nan 0.000 0.453 215 A N 0.547 123.295 122.820 -0.122 0.000 2.593 215 A HA 0.893 5.229 4.320 0.027 0.000 0.290 215 A C -1.248 176.425 177.584 0.148 0.000 1.126 215 A CA -0.920 51.085 52.037 -0.053 0.000 0.695 215 A CB 1.494 20.180 19.000 -0.524 0.000 1.290 215 A HN 0.539 nan 8.150 nan 0.000 0.414 216 T N 1.233 115.885 114.554 0.163 0.000 2.770 216 T HA 0.601 4.967 4.350 0.027 0.000 0.283 216 T C -0.945 173.752 174.700 -0.006 0.000 0.988 216 T CA -0.059 62.171 62.100 0.217 0.000 0.957 216 T CB 0.470 69.465 68.868 0.212 0.000 0.930 216 T HN 0.374 nan 8.240 nan 0.000 0.443 217 L N 3.623 124.798 121.223 -0.081 0.000 2.333 217 L HA 0.627 4.983 4.340 0.027 0.000 0.263 217 L C -0.329 176.484 176.870 -0.095 0.000 1.014 217 L CA -0.797 53.901 54.840 -0.237 0.000 0.820 217 L CB 2.094 43.782 42.059 -0.619 0.000 1.352 217 L HN 0.461 nan 8.230 nan 0.000 0.421 218 N N 0.504 119.122 118.700 -0.136 0.000 2.314 218 N HA 0.861 5.617 4.740 0.027 0.000 0.294 218 N C -0.543 174.743 175.510 -0.373 0.000 1.029 218 N CA -0.262 52.690 53.050 -0.164 0.000 0.845 218 N CB 2.226 40.593 38.487 -0.199 0.000 1.321 218 N HN 0.780 nan 8.380 nan 0.000 0.481 219 G N -0.908 107.689 108.800 -0.337 0.000 2.358 219 G HA2 0.040 4.017 3.960 0.027 0.000 0.303 219 G HA3 0.040 4.017 3.960 0.027 0.000 0.303 219 G C 0.418 175.387 174.900 0.114 0.000 1.537 219 G CA -0.227 44.686 45.100 -0.313 0.000 0.928 219 G HN 0.402 nan 8.290 nan 0.000 0.656 220 T N -1.601 113.067 114.554 0.190 0.000 3.051 220 T HA 0.013 4.379 4.350 0.027 0.000 0.269 220 T C 2.246 177.027 174.700 0.134 0.000 1.127 220 T CA 1.970 64.195 62.100 0.207 0.000 1.107 220 T CB 0.007 68.975 68.868 0.167 0.000 0.898 220 T HN 0.441 nan 8.240 nan 0.000 0.517 221 S N 1.165 116.930 115.700 0.107 0.000 2.423 221 S HA 0.062 4.548 4.470 0.027 0.000 0.231 221 S C 1.735 176.365 174.600 0.050 0.000 1.014 221 S CA 1.022 59.279 58.200 0.095 0.000 0.965 221 S CB -0.373 62.925 63.200 0.163 0.000 0.785 221 S HN 0.385 nan 8.310 nan 0.000 0.495 222 M N 0.702 120.351 119.600 0.082 0.000 2.388 222 M HA 0.220 4.716 4.480 0.027 0.000 0.265 222 M C 2.100 178.545 176.300 0.242 0.000 1.088 222 M CA 0.789 56.173 55.300 0.139 0.000 1.134 222 M CB -0.510 32.184 32.600 0.157 0.000 1.384 222 M HN 0.299 nan 8.290 nan 0.000 0.447 223 A N -1.274 121.677 122.820 0.219 0.000 1.874 223 A HA -0.087 4.249 4.320 0.027 0.000 0.214 223 A C 2.285 179.994 177.584 0.208 0.000 1.189 223 A CA 1.732 53.907 52.037 0.230 0.000 0.615 223 A CB -1.150 17.939 19.000 0.148 0.000 0.830 223 A HN 0.377 nan 8.150 nan 0.000 0.443 224 S N 0.178 115.959 115.700 0.135 0.000 2.378 224 S HA -0.149 4.337 4.470 0.027 0.000 0.229 224 S C -0.224 174.427 174.600 0.086 0.000 1.052 224 S CA 2.096 60.355 58.200 0.097 0.000 1.084 224 S CB -0.920 62.327 63.200 0.079 0.000 0.950 224 S HN 0.492 nan 8.310 nan 0.000 0.440 225 P HA -0.083 nan 4.420 nan 0.000 0.221 225 P C 0.576 177.851 177.300 -0.043 0.000 1.145 225 P CA 1.408 64.501 63.100 -0.012 0.000 0.795 225 P CB -0.280 31.375 31.700 -0.074 0.000 0.775 226 H N -0.722 118.360 119.070 0.021 0.000 2.357 226 H HA -0.055 4.516 4.556 0.025 0.000 0.301 226 H C 1.953 177.296 175.328 0.026 0.000 1.082 226 H CA 1.323 57.380 56.048 0.015 0.000 1.342 226 H CB -0.650 29.118 29.762 0.011 0.000 1.389 226 H HN -0.115 nan 8.280 nan 0.000 0.511 227 V N 0.371 120.377 119.914 0.153 0.000 2.453 227 V HA -0.178 3.958 4.120 0.027 0.000 0.247 227 V C 2.522 178.660 176.094 0.074 0.000 1.048 227 V CA 1.385 63.745 62.300 0.100 0.000 1.049 227 V CB -0.878 30.994 31.823 0.082 0.000 0.672 227 V HN 0.544 nan 8.190 nan 0.000 0.457 228 A N 0.852 123.710 122.820 0.063 0.000 1.933 228 A HA -0.073 4.263 4.320 0.027 0.000 0.218 228 A C 2.398 180.011 177.584 0.049 0.000 1.175 228 A CA 1.940 54.010 52.037 0.054 0.000 0.628 228 A CB -1.126 17.904 19.000 0.050 0.000 0.814 228 A HN 0.512 nan 8.150 nan 0.000 0.444 229 G N -0.560 108.261 108.800 0.035 0.000 2.404 229 G HA2 0.042 4.018 3.960 0.027 0.000 0.215 229 G HA3 0.042 4.018 3.960 0.027 0.000 0.215 229 G C 1.768 176.698 174.900 0.051 0.000 1.174 229 G CA 1.344 46.462 45.100 0.030 0.000 0.780 229 G HN 0.782 nan 8.290 nan 0.000 0.537 230 A N 1.286 124.145 122.820 0.065 0.000 1.908 230 A HA 0.186 4.522 4.320 0.027 0.000 0.218 230 A C 2.810 180.430 177.584 0.061 0.000 1.181 230 A CA 2.376 54.454 52.037 0.069 0.000 0.627 230 A CB -0.819 18.227 19.000 0.077 0.000 0.818 230 A HN 0.832 nan 8.150 nan 0.000 0.445 231 A N -0.241 122.615 122.820 0.060 0.000 1.933 231 A HA 0.140 4.476 4.320 0.027 0.000 0.218 231 A C 2.478 180.095 177.584 0.054 0.000 1.175 231 A CA 2.087 54.158 52.037 0.057 0.000 0.628 231 A CB -0.934 18.102 19.000 0.061 0.000 0.814 231 A HN 1.079 nan 8.150 nan 0.000 0.444 232 A N -0.241 122.612 122.820 0.055 0.000 1.902 232 A HA -0.013 4.323 4.320 0.027 0.000 0.217 232 A C 2.141 179.757 177.584 0.053 0.000 1.181 232 A CA 1.457 53.527 52.037 0.055 0.000 0.623 232 A CB -0.552 18.483 19.000 0.058 0.000 0.818 232 A HN 0.479 nan 8.150 nan 0.000 0.443 233 L N -0.660 120.597 121.223 0.057 0.000 2.093 233 L HA -0.123 4.233 4.340 0.027 0.000 0.208 233 L C 2.406 179.286 176.870 0.016 0.000 1.085 233 L CA 0.975 55.851 54.840 0.060 0.000 0.755 233 L CB -0.507 41.598 42.059 0.077 0.000 0.904 233 L HN 0.349 nan 8.230 nan 0.000 0.435 234 I N -0.220 120.368 120.570 0.030 0.000 2.286 234 I HA -0.303 3.883 4.170 0.027 0.000 0.248 234 I C 2.371 178.504 176.117 0.028 0.000 1.115 234 I CA 1.377 62.700 61.300 0.039 0.000 1.392 234 I CB -0.158 37.876 38.000 0.057 0.000 1.065 234 I HN 0.234 nan 8.210 nan 0.000 0.418 235 L N 0.208 121.445 121.223 0.025 0.000 2.156 235 L HA -0.149 4.207 4.340 0.027 0.000 0.208 235 L C 2.754 179.617 176.870 -0.011 0.000 1.095 235 L CA 1.382 56.234 54.840 0.021 0.000 0.770 235 L CB -0.481 41.598 42.059 0.034 0.000 0.914 235 L HN 0.343 nan 8.230 nan 0.000 0.439 236 S N -0.516 115.176 115.700 -0.013 0.000 2.423 236 S HA -0.225 4.261 4.470 0.027 0.000 0.231 236 S C 1.937 176.459 174.600 -0.130 0.000 1.014 236 S CA 1.130 59.337 58.200 0.011 0.000 0.965 236 S CB -0.145 63.121 63.200 0.110 0.000 0.785 236 S HN 0.387 nan 8.310 nan 0.000 0.495 237 K N 0.697 120.842 120.400 -0.425 0.000 2.202 237 K HA 0.076 4.412 4.320 0.027 0.000 0.201 237 K C -0.232 175.890 176.600 -0.798 0.000 1.051 237 K CA 0.599 56.266 56.287 -1.032 0.000 0.977 237 K CB 0.142 31.852 32.500 -1.317 0.000 0.792 237 K HN 0.546 nan 8.250 nan 0.000 0.469 238 H N 0.254 119.197 119.070 -0.211 0.000 2.448 238 H HA 0.185 4.757 4.556 0.026 0.000 0.237 238 H C -2.175 173.113 175.328 -0.067 0.000 1.391 238 H CA -1.789 54.189 56.048 -0.117 0.000 1.477 238 H CB 1.451 31.154 29.762 -0.098 0.000 1.520 238 H HN 0.136 nan 8.280 nan 0.000 0.502 239 P HA -0.189 nan 4.420 nan 0.000 0.223 239 P C 0.562 177.879 177.300 0.030 0.000 1.144 239 P CA 1.143 64.256 63.100 0.022 0.000 0.783 239 P CB 0.384 32.092 31.700 0.013 0.000 0.771 240 N N 0.110 118.837 118.700 0.045 0.000 2.216 240 N HA -0.084 4.672 4.740 0.027 0.000 0.183 240 N C 1.041 176.561 175.510 0.016 0.000 1.017 240 N CA 0.322 53.390 53.050 0.030 0.000 0.861 240 N CB -1.307 37.204 38.487 0.040 0.000 0.986 240 N HN 0.082 nan 8.380 nan 0.000 0.428 241 L N 1.412 122.648 121.223 0.022 0.000 2.529 241 L HA -0.009 4.347 4.340 0.027 0.000 0.287 241 L C 0.999 177.865 176.870 -0.008 0.000 1.241 241 L CA -0.142 54.696 54.840 -0.004 0.000 0.857 241 L CB 0.005 42.061 42.059 -0.004 0.000 1.113 241 L HN 0.419 nan 8.230 nan 0.000 0.504 242 S N 1.442 117.129 115.700 -0.021 0.000 2.693 242 S HA 0.471 4.957 4.470 0.027 0.000 0.276 242 S C 0.941 175.529 174.600 -0.020 0.000 1.192 242 S CA -0.206 57.974 58.200 -0.034 0.000 0.994 242 S CB 1.735 64.901 63.200 -0.056 0.000 1.012 242 S HN 0.672 nan 8.310 nan 0.000 0.550 243 A N 1.567 124.363 122.820 -0.039 0.000 1.902 243 A HA -0.049 4.287 4.320 0.027 0.000 0.217 243 A C 2.509 180.144 177.584 0.085 0.000 1.181 243 A CA 2.235 54.285 52.037 0.022 0.000 0.623 243 A CB -1.792 17.200 19.000 -0.012 0.000 0.818 243 A HN 1.414 nan 8.150 nan 0.000 0.443 244 S N -0.417 115.282 115.700 -0.002 0.000 2.382 244 S HA -0.262 4.224 4.470 0.027 0.000 0.228 244 S C 1.958 176.597 174.600 0.065 0.000 1.027 244 S CA 1.532 59.781 58.200 0.080 0.000 0.991 244 S CB -0.591 62.606 63.200 -0.005 0.000 0.823 244 S HN 0.683 nan 8.310 nan 0.000 0.469 245 Q N 0.422 120.233 119.800 0.018 0.000 2.119 245 Q HA 0.018 4.374 4.340 0.027 0.000 0.201 245 Q C 2.394 178.401 176.000 0.011 0.000 0.972 245 Q CA 1.427 57.232 55.803 0.003 0.000 0.847 245 Q CB -0.380 28.343 28.738 -0.024 0.000 0.903 245 Q HN 0.517 nan 8.270 nan 0.000 0.433 246 V N 0.874 120.805 119.914 0.028 0.000 2.358 246 V HA -0.263 3.873 4.120 0.027 0.000 0.246 246 V C 2.311 178.435 176.094 0.050 0.000 1.047 246 V CA 1.869 64.190 62.300 0.035 0.000 1.035 246 V CB -0.544 31.308 31.823 0.049 0.000 0.658 246 V HN 0.304 nan 8.190 nan 0.000 0.452 247 R N 0.633 121.180 120.500 0.077 0.000 2.073 247 R HA -0.234 4.122 4.340 0.027 0.000 0.234 247 R C 2.256 178.591 176.300 0.057 0.000 1.134 247 R CA 2.257 58.405 56.100 0.080 0.000 0.952 247 R CB -0.423 29.953 30.300 0.126 0.000 0.850 247 R HN 0.601 nan 8.270 nan 0.000 0.433 248 N N 0.312 119.044 118.700 0.054 0.000 2.166 248 N HA -0.190 4.566 4.740 0.027 0.000 0.186 248 N C 1.783 177.308 175.510 0.025 0.000 1.019 248 N CA 1.488 54.560 53.050 0.038 0.000 0.856 248 N CB -0.036 38.469 38.487 0.029 0.000 0.993 248 N HN 0.126 nan 8.380 nan 0.000 0.426 249 R N -0.315 120.195 120.500 0.016 0.000 2.081 249 R HA 0.077 4.433 4.340 0.027 0.000 0.235 249 R C 2.102 178.415 176.300 0.022 0.000 1.131 249 R CA 1.068 57.172 56.100 0.007 0.000 0.960 249 R CB -0.257 30.038 30.300 -0.008 0.000 0.856 249 R HN 0.289 nan 8.270 nan 0.000 0.436 250 L N -0.345 120.897 121.223 0.032 0.000 2.072 250 L HA -0.134 4.222 4.340 0.027 0.000 0.205 250 L C 2.332 179.225 176.870 0.039 0.000 1.079 250 L CA 1.580 56.443 54.840 0.038 0.000 0.752 250 L CB -0.316 41.769 42.059 0.043 0.000 0.906 250 L HN 0.337 nan 8.230 nan 0.000 0.436 251 S N -2.469 113.254 115.700 0.038 0.000 2.425 251 S HA -0.068 4.418 4.470 0.027 0.000 0.225 251 S C 2.052 176.679 174.600 0.045 0.000 1.024 251 S CA 0.812 59.037 58.200 0.041 0.000 0.951 251 S CB -0.010 63.213 63.200 0.039 0.000 0.796 251 S HN 0.192 nan 8.310 nan 0.000 0.498 252 S N 1.940 117.663 115.700 0.039 0.000 2.402 252 S HA -0.036 4.450 4.470 0.027 0.000 0.229 252 S C 1.957 176.579 174.600 0.036 0.000 1.021 252 S CA 1.577 59.798 58.200 0.036 0.000 0.974 252 S CB -0.483 62.731 63.200 0.024 0.000 0.800 252 S HN 0.917 nan 8.310 nan 0.000 0.484 253 T N -0.469 114.106 114.554 0.035 0.000 3.069 253 T HA 0.565 4.931 4.350 0.027 0.000 0.252 253 T C 0.496 175.222 174.700 0.043 0.000 1.053 253 T CA 0.177 62.297 62.100 0.035 0.000 0.964 253 T CB 0.040 68.926 68.868 0.029 0.000 1.005 253 T HN 0.262 nan 8.240 nan 0.000 0.532 254 A N 1.858 124.707 122.820 0.049 0.000 2.483 254 A HA 0.462 4.798 4.320 0.027 0.000 0.238 254 A C 0.607 178.229 177.584 0.063 0.000 1.070 254 A CA -0.196 51.872 52.037 0.052 0.000 0.770 254 A CB -0.190 18.841 19.000 0.052 0.000 1.008 254 A HN 0.368 nan 8.150 nan 0.000 0.497 255 T N 2.531 117.115 114.554 0.051 0.000 2.752 255 T HA 0.234 4.600 4.350 0.027 0.000 0.295 255 T C -0.147 174.588 174.700 0.058 0.000 0.923 255 T CA 0.527 62.660 62.100 0.055 0.000 1.112 255 T CB -0.298 68.589 68.868 0.031 0.000 0.884 255 T HN 0.424 nan 8.240 nan 0.000 0.525 256 Y N 3.911 124.189 120.300 -0.037 0.000 2.511 256 Y HA 0.207 4.775 4.550 0.030 0.000 0.332 256 Y C 0.613 176.426 175.900 -0.144 0.000 1.177 256 Y CA 0.014 58.075 58.100 -0.065 0.000 1.422 256 Y CB 0.300 38.731 38.460 -0.048 0.000 1.271 256 Y HN 0.622 nan 8.280 nan 0.000 0.550 257 L N 5.133 125.916 121.223 -0.734 0.000 3.039 257 L HA 0.458 4.814 4.340 0.027 0.000 0.269 257 L C 0.701 176.866 176.870 -1.174 0.000 1.169 257 L CA 0.427 54.794 54.840 -0.788 0.000 0.986 257 L CB 0.477 42.056 42.059 -0.800 0.000 1.377 257 L HN 0.932 nan 8.230 nan 0.000 0.575 258 G N -0.404 107.556 108.800 -1.399 0.000 2.339 258 G HA2 -0.049 3.927 3.960 0.027 0.000 0.275 258 G HA3 -0.049 3.927 3.960 0.027 0.000 0.275 258 G C -1.083 173.587 174.900 -0.383 0.000 1.323 258 G CA -0.217 44.455 45.100 -0.714 0.000 0.927 258 G HN -0.184 nan 8.290 nan 0.000 0.486 259 S N -0.153 115.653 115.700 0.177 0.000 2.593 259 S HA 0.290 4.776 4.470 0.027 0.000 0.300 259 S C 2.106 176.913 174.600 0.345 0.000 1.267 259 S CA 1.090 59.483 58.200 0.321 0.000 1.065 259 S CB 0.464 63.934 63.200 0.449 0.000 0.807 259 S HN 2.097 nan 8.310 nan 0.000 0.499 260 S N 5.255 121.096 115.700 0.236 0.000 2.400 260 S HA -0.178 4.308 4.470 0.027 0.000 0.232 260 S C 1.559 176.238 174.600 0.132 0.000 1.025 260 S CA 1.332 59.632 58.200 0.166 0.000 0.993 260 S CB -0.760 62.527 63.200 0.146 0.000 0.808 260 S HN 0.815 nan 8.310 nan 0.000 0.478 261 F N 1.303 121.246 119.950 -0.013 0.000 2.216 261 F HA 0.016 4.559 4.527 0.027 0.000 0.300 261 F C 1.672 177.259 175.800 -0.354 0.000 1.085 261 F CA 1.108 58.984 58.000 -0.207 0.000 1.326 261 F CB -0.172 38.643 39.000 -0.309 0.000 1.027 261 F HN 0.201 nan 8.300 nan 0.000 0.497 262 Y N -3.379 116.914 120.300 -0.011 0.000 2.524 262 Y HA 0.076 4.638 4.550 0.021 0.000 0.270 262 Y C 0.829 176.373 175.900 -0.594 0.000 1.094 262 Y CA 0.494 58.396 58.100 -0.330 0.000 1.276 262 Y CB -0.050 38.168 38.460 -0.405 0.000 1.130 262 Y HN -0.022 nan 8.280 nan 0.000 0.536 263 Y N -0.978 119.348 120.300 0.042 0.000 2.563 263 Y HA 0.438 5.007 4.550 0.032 0.000 0.250 263 Y C 1.500 177.361 175.900 -0.065 0.000 1.126 263 Y CA -0.223 57.849 58.100 -0.045 0.000 1.231 263 Y CB 0.541 38.929 38.460 -0.120 0.000 1.288 263 Y HN 0.085 nan 8.280 nan 0.000 0.537 264 G N 1.258 110.097 108.800 0.064 0.000 2.564 264 G HA2 -0.340 3.636 3.960 0.027 0.000 0.273 264 G HA3 -0.340 3.636 3.960 0.027 0.000 0.273 264 G C 0.978 175.914 174.900 0.061 0.000 1.242 264 G CA 0.406 45.529 45.100 0.038 0.000 0.951 264 G HN 0.140 nan 8.290 nan 0.000 0.564 265 K N 2.006 122.439 120.400 0.055 0.000 2.365 265 K HA 0.341 4.677 4.320 0.027 0.000 0.199 265 K C 1.449 178.077 176.600 0.047 0.000 1.045 265 K CA 1.747 58.077 56.287 0.072 0.000 0.962 265 K CB -0.510 32.033 32.500 0.071 0.000 0.759 265 K HN 2.096 nan 8.250 nan 0.000 0.469 266 G N 0.577 109.395 108.800 0.029 0.000 2.316 266 G HA2 -0.091 3.885 3.960 0.027 0.000 0.349 266 G HA3 -0.091 3.885 3.960 0.027 0.000 0.349 266 G C -1.747 173.172 174.900 0.031 0.000 1.274 266 G CA -0.637 44.462 45.100 -0.002 0.000 1.018 266 G HN 0.101 nan 8.290 nan 0.000 0.486 267 L N 1.384 122.618 121.223 0.019 0.000 2.380 267 L HA 0.681 5.037 4.340 0.027 0.000 0.273 267 L C 1.121 178.010 176.870 0.032 0.000 1.138 267 L CA -0.500 54.358 54.840 0.029 0.000 0.832 267 L CB 0.367 42.439 42.059 0.022 0.000 1.124 267 L HN 0.823 nan 8.230 nan 0.000 0.454 268 I N 1.856 122.447 120.570 0.035 0.000 2.779 268 I HA 0.330 4.516 4.170 0.027 0.000 0.285 268 I C -0.072 176.069 176.117 0.040 0.000 1.134 268 I CA -0.080 61.244 61.300 0.040 0.000 1.398 268 I CB 0.459 38.487 38.000 0.048 0.000 1.404 268 I HN 0.765 nan 8.210 nan 0.000 0.587 269 N N 4.463 123.189 118.700 0.044 0.000 2.609 269 N HA 0.211 4.967 4.740 0.027 0.000 0.268 269 N C 0.298 175.837 175.510 0.049 0.000 1.106 269 N CA -0.643 52.434 53.050 0.045 0.000 0.823 269 N CB 1.618 40.130 38.487 0.041 0.000 1.263 269 N HN 0.673 nan 8.380 nan 0.000 0.533 270 V N 1.309 121.256 119.914 0.056 0.000 2.407 270 V HA -0.142 3.994 4.120 0.027 0.000 0.248 270 V C 1.974 178.104 176.094 0.061 0.000 1.055 270 V CA 2.031 64.368 62.300 0.060 0.000 1.049 270 V CB -0.779 31.086 31.823 0.069 0.000 0.662 270 V HN 0.716 nan 8.190 nan 0.000 0.455 271 E N 1.490 121.726 120.200 0.061 0.000 2.038 271 E HA -0.232 4.134 4.350 0.027 0.000 0.195 271 E C 2.210 178.844 176.600 0.057 0.000 1.000 271 E CA 1.848 58.286 56.400 0.063 0.000 0.803 271 E CB -0.496 29.240 29.700 0.059 0.000 0.750 271 E HN 0.647 nan 8.360 nan 0.000 0.448 272 A N 1.166 124.015 122.820 0.048 0.000 1.877 272 A HA -0.110 4.226 4.320 0.027 0.000 0.216 272 A C 2.443 180.048 177.584 0.035 0.000 1.186 272 A CA 2.064 54.125 52.037 0.040 0.000 0.620 272 A CB -0.959 18.063 19.000 0.035 0.000 0.822 272 A HN 0.459 nan 8.150 nan 0.000 0.443 273 A N -0.699 122.143 122.820 0.037 0.000 2.015 273 A HA 0.281 4.617 4.320 0.027 0.000 0.219 273 A C 2.099 179.699 177.584 0.028 0.000 1.163 273 A CA 1.692 53.746 52.037 0.028 0.000 0.646 273 A CB -0.586 18.434 19.000 0.034 0.000 0.806 273 A HN 1.122 nan 8.150 nan 0.000 0.448 274 A N -0.888 121.964 122.820 0.055 0.000 2.379 274 A HA 0.333 4.669 4.320 0.027 0.000 0.236 274 A C 0.896 178.577 177.584 0.162 0.000 1.272 274 A CA -0.228 51.868 52.037 0.098 0.000 0.886 274 A CB -0.273 18.767 19.000 0.066 0.000 0.962 274 A HN 0.636 nan 8.150 nan 0.000 0.504 275 Q N 0.000 119.855 119.800 0.092 0.000 2.315 275 Q HA 0.000 4.356 4.340 0.027 0.000 0.214 275 Q CA 0.000 55.858 55.803 0.092 0.000 1.022 275 Q CB 0.000 28.763 28.738 0.041 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481