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 1bls_1_B DATA FIRST_RESID 2 DATA SEQUENCE PVSEKQLAEV VANTITPLMK AQSVPGMAVA VIYQGKPHYY TFGKADIAAN DATA SEQUENCE KPVTPQTLFE LGSISKTFTG VLGGDAIARG EISLDDAVTR YWPQLTGKQW DATA SEQUENCE QGIRMLDLAT YTAGGLPLQV PDEVTDNASL LRFYQNWQPQ WKPGTTRLYA DATA SEQUENCE NASIGLFGAL AVKPSGMPYE QAMTTRVLKP LKLDHTWINV PKAEEAHYAW DATA SEQUENCE GYRDGKAVRV SPGMLDAQAY GVKTNVQDMA NWVMANMAPE NVADASLKQG DATA SEQUENCE IALAQSRYWR IGSMYQGLGW EMLNWPVEAN TVVEGSDSKV ALAPLPVAEV DATA SEQUENCE NPPAPPVKAS WVHKTGSTGG FGSYVAFIPE KQIGIVMLAN TSYPNPARVE DATA SEQUENCE AAYHILEAL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.441 177.300 0.235 0.000 1.155 2 P CA 0.000 63.232 63.100 0.221 0.000 0.800 2 P CB 0.000 31.764 31.700 0.106 0.000 0.726 3 V N 0.380 120.522 119.914 0.380 0.000 0.689 3 V HA -0.399 3.854 4.120 0.221 0.000 0.092 3 V C 1.024 177.266 176.094 0.246 0.000 0.797 3 V CA 1.301 63.797 62.300 0.326 0.000 3.102 3 V CB -1.976 29.913 31.823 0.109 0.000 0.200 3 V HN 1.266 nan 8.190 nan 0.000 0.111 4 S N 0.260 116.034 115.700 0.123 0.000 3.407 4 S HA -0.213 4.390 4.470 0.221 0.000 0.394 4 S C 0.721 175.351 174.600 0.050 0.000 0.801 4 S CA 1.252 59.493 58.200 0.069 0.000 1.347 4 S CB -0.660 62.565 63.200 0.042 0.000 1.257 4 S HN 0.783 nan 8.310 nan 0.000 0.618 5 E N 1.918 122.156 120.200 0.063 0.000 2.418 5 E HA -0.140 4.343 4.350 0.221 0.000 0.197 5 E C 1.880 178.516 176.600 0.060 0.000 1.026 5 E CA 0.922 57.358 56.400 0.060 0.000 0.862 5 E CB 0.060 29.826 29.700 0.110 0.000 0.799 5 E HN 0.529 nan 8.360 nan 0.000 0.518 6 K N 1.372 121.799 120.400 0.046 0.000 1.991 6 K HA -0.115 4.338 4.320 0.221 0.000 0.207 6 K C 1.896 178.504 176.600 0.014 0.000 1.045 6 K CA 1.476 57.785 56.287 0.037 0.000 0.937 6 K CB -0.103 32.416 32.500 0.031 0.000 0.720 6 K HN -0.021 nan 8.250 nan 0.000 0.438 7 Q N -0.112 119.688 119.800 -0.000 0.000 2.170 7 Q HA -0.129 4.343 4.340 0.221 0.000 0.203 7 Q C 1.973 177.937 176.000 -0.060 0.000 0.976 7 Q CA 1.361 57.149 55.803 -0.024 0.000 0.858 7 Q CB -0.172 28.552 28.738 -0.023 0.000 0.907 7 Q HN 0.234 nan 8.270 nan 0.000 0.433 8 L N 0.335 121.513 121.223 -0.075 0.000 2.027 8 L HA -0.081 4.391 4.340 0.221 0.000 0.206 8 L C 2.122 178.904 176.870 -0.147 0.000 1.074 8 L CA 2.010 56.770 54.840 -0.134 0.000 0.745 8 L CB -0.642 41.316 42.059 -0.167 0.000 0.898 8 L HN 0.092 nan 8.230 nan 0.000 0.433 9 A N -1.091 121.680 122.820 -0.082 0.000 2.015 9 A HA -0.223 4.230 4.320 0.221 0.000 0.219 9 A C 2.266 179.756 177.584 -0.157 0.000 1.163 9 A CA 1.647 53.581 52.037 -0.172 0.000 0.646 9 A CB -0.623 18.419 19.000 0.070 0.000 0.806 9 A HN 0.616 nan 8.150 nan 0.000 0.448 10 E N -0.466 119.686 120.200 -0.081 0.000 2.047 10 E HA -0.118 4.365 4.350 0.221 0.000 0.191 10 E C 1.932 178.494 176.600 -0.063 0.000 0.987 10 E CA 1.260 57.630 56.400 -0.050 0.000 0.799 10 E CB -0.124 29.558 29.700 -0.031 0.000 0.752 10 E HN 0.302 nan 8.360 nan 0.000 0.449 11 V N 0.272 120.134 119.914 -0.087 0.000 2.255 11 V HA -0.273 3.980 4.120 0.221 0.000 0.247 11 V C 2.342 178.389 176.094 -0.077 0.000 1.051 11 V CA 1.574 63.828 62.300 -0.077 0.000 1.018 11 V CB -0.289 31.480 31.823 -0.091 0.000 0.641 11 V HN 0.206 nan 8.190 nan 0.000 0.445 12 V N 0.092 119.918 119.914 -0.148 0.000 2.287 12 V HA -0.296 3.957 4.120 0.221 0.000 0.248 12 V C 2.643 178.707 176.094 -0.050 0.000 1.053 12 V CA 2.294 64.501 62.300 -0.156 0.000 1.027 12 V CB -1.108 30.431 31.823 -0.472 0.000 0.646 12 V HN 0.589 nan 8.190 nan 0.000 0.447 13 A N 0.012 122.825 122.820 -0.012 0.000 1.930 13 A HA -0.179 4.274 4.320 0.221 0.000 0.217 13 A C 1.987 179.590 177.584 0.032 0.000 1.175 13 A CA 1.802 53.904 52.037 0.109 0.000 0.627 13 A CB -0.654 18.420 19.000 0.123 0.000 0.815 13 A HN 0.577 nan 8.150 nan 0.000 0.443 14 N N -0.740 117.960 118.700 0.000 0.000 2.381 14 N HA -0.073 4.799 4.740 0.221 0.000 0.182 14 N C 1.644 177.147 175.510 -0.012 0.000 1.025 14 N CA 1.673 54.719 53.050 -0.006 0.000 0.888 14 N CB -0.373 38.105 38.487 -0.014 0.000 0.965 14 N HN 0.494 nan 8.380 nan 0.000 0.438 15 T N 0.416 114.960 114.554 -0.017 0.000 2.898 15 T HA 0.174 4.656 4.350 0.221 0.000 0.241 15 T C 1.642 176.307 174.700 -0.058 0.000 1.024 15 T CA 0.062 62.161 62.100 -0.002 0.000 1.174 15 T CB 0.111 69.004 68.868 0.041 0.000 0.873 15 T HN -0.043 nan 8.240 nan 0.000 0.422 16 I N 1.943 122.426 120.570 -0.145 0.000 2.700 16 I HA -0.073 4.229 4.170 0.221 0.000 0.261 16 I C 2.335 178.252 176.117 -0.333 0.000 1.219 16 I CA 1.220 62.330 61.300 -0.317 0.000 1.463 16 I CB -1.755 35.869 38.000 -0.627 0.000 1.092 16 I HN 0.305 nan 8.210 nan 0.000 0.452 17 T N 2.082 116.521 114.554 -0.190 0.000 2.732 17 T HA -0.011 4.472 4.350 0.221 0.000 0.261 17 T C -0.256 174.396 174.700 -0.079 0.000 1.040 17 T CA 1.259 63.299 62.100 -0.100 0.000 1.145 17 T CB -1.082 67.789 68.868 0.005 0.000 0.866 17 T HN 0.224 nan 8.240 nan 0.000 0.427 18 P HA -0.008 nan 4.420 nan 0.000 0.218 18 P C 1.574 178.835 177.300 -0.065 0.000 1.149 18 P CA 0.576 63.650 63.100 -0.043 0.000 0.817 18 P CB -0.134 31.553 31.700 -0.022 0.000 0.785 19 L N -1.466 119.698 121.223 -0.097 0.000 2.023 19 L HA -0.045 4.428 4.340 0.221 0.000 0.205 19 L C 2.364 179.111 176.870 -0.205 0.000 1.073 19 L CA 1.921 56.676 54.840 -0.141 0.000 0.745 19 L CB -1.183 40.786 42.059 -0.150 0.000 0.900 19 L HN -0.174 nan 8.230 nan 0.000 0.435 20 M N -0.768 118.706 119.600 -0.211 0.000 2.108 20 M HA -0.243 4.370 4.480 0.221 0.000 0.261 20 M C 2.211 178.435 176.300 -0.126 0.000 1.066 20 M CA 1.820 57.004 55.300 -0.194 0.000 1.107 20 M CB -0.246 32.258 32.600 -0.160 0.000 1.356 20 M HN 0.134 nan 8.290 nan 0.000 0.406 21 K N 0.302 120.647 120.400 -0.091 0.000 2.025 21 K HA -0.007 4.446 4.320 0.221 0.000 0.207 21 K C 1.985 178.550 176.600 -0.057 0.000 1.049 21 K CA 1.611 57.864 56.287 -0.058 0.000 0.933 21 K CB -0.552 31.926 32.500 -0.037 0.000 0.714 21 K HN 0.294 nan 8.250 nan 0.000 0.438 22 A N 0.647 123.428 122.820 -0.064 0.000 1.898 22 A HA -0.150 4.302 4.320 0.221 0.000 0.216 22 A C 1.670 179.222 177.584 -0.053 0.000 1.181 22 A CA 1.321 53.328 52.037 -0.049 0.000 0.620 22 A CB -0.264 18.711 19.000 -0.041 0.000 0.819 22 A HN 0.209 nan 8.150 nan 0.000 0.442 23 Q N -0.222 119.519 119.800 -0.097 0.000 2.320 23 Q HA 0.160 4.633 4.340 0.221 0.000 0.201 23 Q C 0.008 175.960 176.000 -0.080 0.000 0.910 23 Q CA 0.511 56.255 55.803 -0.098 0.000 0.946 23 Q CB 0.113 28.710 28.738 -0.236 0.000 1.062 23 Q HN 0.545 nan 8.270 nan 0.000 0.503 24 S N 0.232 115.888 115.700 -0.074 0.000 3.550 24 S HA -0.110 4.493 4.470 0.221 0.000 0.372 24 S C 0.012 174.580 174.600 -0.054 0.000 0.966 24 S CA 0.234 58.401 58.200 -0.054 0.000 1.229 24 S CB -1.380 61.802 63.200 -0.030 0.000 0.917 24 S HN 0.199 nan 8.310 nan 0.000 0.496 25 V N 2.009 121.872 119.914 -0.085 0.000 2.383 25 V HA 0.198 4.450 4.120 0.221 0.000 0.275 25 V C -0.848 175.238 176.094 -0.014 0.000 1.036 25 V CA -1.557 60.711 62.300 -0.053 0.000 0.889 25 V CB 1.225 32.962 31.823 -0.144 0.000 0.985 25 V HN 0.222 nan 8.190 nan 0.000 0.459 26 P HA 0.079 nan 4.420 nan 0.000 0.215 26 P C 0.623 177.981 177.300 0.096 0.000 1.157 26 P CA 1.004 64.103 63.100 -0.002 0.000 0.859 26 P CB 0.320 31.956 31.700 -0.107 0.000 0.786 27 G N -1.391 107.523 108.800 0.189 0.000 2.659 27 G HA2 0.701 4.794 3.960 0.221 0.000 0.296 27 G HA3 0.701 4.794 3.960 0.221 0.000 0.296 27 G C -1.895 173.238 174.900 0.388 0.000 1.369 27 G CA -0.423 44.857 45.100 0.300 0.000 0.937 27 G HN 0.072 nan 8.290 nan 0.000 0.485 28 M N 0.874 120.728 119.600 0.423 0.000 2.414 28 M HA 0.672 5.285 4.480 0.221 0.000 0.287 28 M C -1.441 175.110 176.300 0.419 0.000 1.181 28 M CA -0.562 54.941 55.300 0.337 0.000 0.933 28 M CB 2.275 34.975 32.600 0.167 0.000 1.732 28 M HN 0.940 nan 8.290 nan 0.000 0.486 29 A N 3.701 126.634 122.820 0.188 0.000 2.330 29 A HA 0.839 5.291 4.320 0.221 0.000 0.313 29 A C -1.594 176.120 177.584 0.217 0.000 1.124 29 A CA -0.581 51.595 52.037 0.231 0.000 0.774 29 A CB 1.279 20.381 19.000 0.170 0.000 1.198 29 A HN 0.608 nan 8.150 nan 0.000 0.465 30 V N 0.969 121.109 119.914 0.375 0.000 2.709 30 V HA 0.837 5.090 4.120 0.221 0.000 0.308 30 V C 0.122 176.464 176.094 0.413 0.000 1.062 30 V CA -0.348 62.184 62.300 0.386 0.000 0.901 30 V CB 1.683 33.787 31.823 0.467 0.000 1.003 30 V HN 1.372 nan 8.190 nan 0.000 0.425 31 A N 3.400 126.410 122.820 0.317 0.000 2.374 31 A HA 0.892 5.344 4.320 0.221 0.000 0.305 31 A C -0.906 176.782 177.584 0.174 0.000 1.053 31 A CA -0.630 51.536 52.037 0.214 0.000 0.726 31 A CB 1.946 21.080 19.000 0.223 0.000 1.229 31 A HN 1.620 nan 8.150 nan 0.000 0.431 32 V N 2.128 122.140 119.914 0.163 0.000 2.540 32 V HA 0.821 5.074 4.120 0.221 0.000 0.302 32 V C -1.306 174.877 176.094 0.148 0.000 1.035 32 V CA -0.712 61.681 62.300 0.155 0.000 0.873 32 V CB 1.209 33.129 31.823 0.163 0.000 0.992 32 V HN 0.631 nan 8.190 nan 0.000 0.428 33 I N 7.720 128.350 120.570 0.100 0.000 2.312 33 I HA 0.571 4.874 4.170 0.221 0.000 0.290 33 I C -0.793 175.438 176.117 0.189 0.000 1.008 33 I CA -0.199 61.157 61.300 0.094 0.000 1.226 33 I CB 1.309 39.297 38.000 -0.020 0.000 1.371 33 I HN 0.758 nan 8.210 nan 0.000 0.468 34 Y N 5.303 125.646 120.300 0.072 0.000 2.441 34 Y HA 0.304 4.986 4.550 0.221 0.000 0.334 34 Y C -0.175 175.764 175.900 0.064 0.000 1.061 34 Y CA -1.084 57.038 58.100 0.037 0.000 1.032 34 Y CB 1.521 39.971 38.460 -0.016 0.000 1.266 34 Y HN 0.614 nan 8.280 nan 0.000 0.441 35 Q N 3.741 123.337 119.800 -0.340 0.000 2.457 35 Q HA -0.207 4.266 4.340 0.221 0.000 0.283 35 Q C 0.896 176.812 176.000 -0.141 0.000 1.234 35 Q CA 1.559 57.170 55.803 -0.321 0.000 0.877 35 Q CB -1.884 26.590 28.738 -0.440 0.000 1.250 35 Q HN 1.627 nan 8.270 nan 0.000 0.481 36 G N -0.154 108.590 108.800 -0.093 0.000 2.246 36 G HA2 -0.311 3.782 3.960 0.221 0.000 0.273 36 G HA3 -0.311 3.782 3.960 0.221 0.000 0.273 36 G C -0.174 174.679 174.900 -0.079 0.000 1.055 36 G CA 0.832 45.883 45.100 -0.082 0.000 0.851 36 G HN 0.424 nan 8.290 nan 0.000 0.500 37 K N -0.140 120.223 120.400 -0.063 0.000 2.550 37 K HA 0.531 4.984 4.320 0.221 0.000 0.252 37 K C -3.020 173.441 176.600 -0.232 0.000 0.943 37 K CA -1.996 54.198 56.287 -0.156 0.000 0.806 37 K CB 3.172 35.550 32.500 -0.204 0.000 1.289 37 K HN 0.020 nan 8.250 nan 0.000 0.435 38 P HA 0.131 nan 4.420 nan 0.000 0.275 38 P C -1.138 175.656 177.300 -0.843 0.000 1.228 38 P CA -0.221 62.597 63.100 -0.469 0.000 0.786 38 P CB 0.521 31.903 31.700 -0.530 0.000 0.927 39 H N 1.013 119.758 119.070 -0.541 0.000 2.727 39 H HA 0.407 5.095 4.556 0.221 0.000 0.330 39 H C -0.603 174.277 175.328 -0.746 0.000 0.986 39 H CA -0.233 55.495 56.048 -0.532 0.000 1.251 39 H CB 0.422 30.076 29.762 -0.182 0.000 1.493 39 H HN 0.292 nan 8.280 nan 0.000 0.515 40 Y N 2.301 122.350 120.300 -0.418 0.000 2.323 40 Y HA 0.408 5.090 4.550 0.221 0.000 0.331 40 Y C -0.606 174.861 175.900 -0.722 0.000 1.092 40 Y CA -0.705 57.168 58.100 -0.379 0.000 1.150 40 Y CB 0.710 39.066 38.460 -0.173 0.000 1.200 40 Y HN 0.533 nan 8.280 nan 0.000 0.472 41 Y N 0.126 120.574 120.300 0.247 0.000 2.433 41 Y HA 0.540 5.222 4.550 0.221 0.000 0.337 41 Y C -0.274 175.672 175.900 0.078 0.000 1.026 41 Y CA -1.400 56.751 58.100 0.084 0.000 1.037 41 Y CB 2.089 40.641 38.460 0.154 0.000 1.245 41 Y HN 0.567 nan 8.280 nan 0.000 0.443 42 T N -0.076 114.451 114.554 -0.045 0.000 2.863 42 T HA 0.866 5.349 4.350 0.221 0.000 0.285 42 T C -1.186 173.363 174.700 -0.252 0.000 1.009 42 T CA -0.774 61.352 62.100 0.042 0.000 0.989 42 T CB 1.174 70.107 68.868 0.108 0.000 1.004 42 T HN 0.257 nan 8.240 nan 0.000 0.455 43 F N 0.666 120.726 119.950 0.184 0.000 2.569 43 F HA 0.751 5.411 4.527 0.221 0.000 0.312 43 F C 1.067 176.955 175.800 0.147 0.000 1.109 43 F CA -0.038 58.049 58.000 0.145 0.000 0.919 43 F CB 1.802 40.875 39.000 0.121 0.000 1.211 43 F HN 1.222 nan 8.300 nan 0.000 0.446 44 G N 2.556 111.527 108.800 0.284 0.000 2.569 44 G HA2 -0.176 3.917 3.960 0.221 0.000 0.259 44 G HA3 -0.176 3.917 3.960 0.221 0.000 0.259 44 G C -1.079 173.923 174.900 0.170 0.000 1.263 44 G CA -0.547 44.670 45.100 0.196 0.000 0.928 44 G HN 0.647 nan 8.290 nan 0.000 0.572 45 K N -0.183 120.305 120.400 0.147 0.000 2.259 45 K HA 0.782 5.234 4.320 0.221 0.000 0.249 45 K C 1.029 177.733 176.600 0.173 0.000 0.942 45 K CA 0.058 56.426 56.287 0.136 0.000 0.816 45 K CB 1.875 34.427 32.500 0.087 0.000 1.155 45 K HN 0.963 nan 8.250 nan 0.000 0.428 46 A N 1.034 123.951 122.820 0.162 0.000 2.030 46 A HA 0.028 4.480 4.320 0.221 0.000 0.215 46 A C -0.021 177.703 177.584 0.232 0.000 1.164 46 A CA 1.070 53.194 52.037 0.145 0.000 0.697 46 A CB 0.088 19.132 19.000 0.073 0.000 0.827 46 A HN 0.624 nan 8.150 nan 0.000 0.457 47 D N -0.806 119.733 120.400 0.233 0.000 2.616 47 D HA 0.325 5.098 4.640 0.221 0.000 0.238 47 D C 0.660 177.075 176.300 0.192 0.000 1.354 47 D CA -0.553 53.634 54.000 0.312 0.000 0.970 47 D CB 0.645 41.635 40.800 0.316 0.000 1.369 47 D HN -0.087 nan 8.370 nan 0.000 0.585 48 I N 2.546 123.214 120.570 0.164 0.000 2.060 48 I HA -0.188 4.115 4.170 0.221 0.000 0.233 48 I C 2.549 178.683 176.117 0.027 0.000 1.054 48 I CA 1.457 62.763 61.300 0.012 0.000 1.318 48 I CB -1.614 36.291 38.000 -0.158 0.000 1.054 48 I HN 0.557 nan 8.210 nan 0.000 0.395 49 A N 0.633 123.470 122.820 0.028 0.000 2.009 49 A HA -0.201 4.251 4.320 0.221 0.000 0.222 49 A C 2.253 179.852 177.584 0.026 0.000 1.175 49 A CA 2.553 54.594 52.037 0.006 0.000 0.651 49 A CB -0.813 18.170 19.000 -0.029 0.000 0.815 49 A HN 0.540 nan 8.150 nan 0.000 0.459 50 A N -2.004 120.853 122.820 0.061 0.000 2.308 50 A HA 0.277 4.729 4.320 0.221 0.000 0.217 50 A C 0.849 178.467 177.584 0.057 0.000 1.216 50 A CA 0.554 52.629 52.037 0.064 0.000 0.864 50 A CB -0.429 18.628 19.000 0.095 0.000 0.902 50 A HN 0.627 nan 8.150 nan 0.000 0.499 51 N N 0.055 118.788 118.700 0.055 0.000 2.696 51 N HA -0.134 4.739 4.740 0.221 0.000 0.256 51 N C -1.027 174.518 175.510 0.059 0.000 1.031 51 N CA 0.729 53.807 53.050 0.048 0.000 0.730 51 N CB -0.630 37.876 38.487 0.032 0.000 0.894 51 N HN 0.561 nan 8.380 nan 0.000 0.544 52 K N 1.332 121.780 120.400 0.079 0.000 2.265 52 K HA 0.394 4.847 4.320 0.221 0.000 0.267 52 K C -2.254 174.403 176.600 0.096 0.000 0.994 52 K CA -1.424 54.912 56.287 0.083 0.000 0.860 52 K CB 1.960 34.513 32.500 0.088 0.000 1.099 52 K HN 0.170 nan 8.250 nan 0.000 0.448 53 P HA 0.085 nan 4.420 nan 0.000 0.276 53 P C -0.239 177.136 177.300 0.126 0.000 1.252 53 P CA -0.492 62.670 63.100 0.103 0.000 0.802 53 P CB 0.835 32.584 31.700 0.082 0.000 1.035 54 V N 1.706 121.717 119.914 0.161 0.000 2.530 54 V HA 0.352 4.604 4.120 0.221 0.000 0.282 54 V C 1.056 177.253 176.094 0.172 0.000 1.048 54 V CA 0.428 62.857 62.300 0.214 0.000 0.997 54 V CB 0.644 32.670 31.823 0.339 0.000 0.987 54 V HN 0.875 nan 8.190 nan 0.000 0.477 55 T N 2.416 117.069 114.554 0.164 0.000 2.887 55 T HA 0.493 4.976 4.350 0.221 0.000 0.292 55 T C -2.419 172.330 174.700 0.082 0.000 1.087 55 T CA -2.039 60.120 62.100 0.098 0.000 1.009 55 T CB 2.147 71.057 68.868 0.069 0.000 1.203 55 T HN 0.326 nan 8.240 nan 0.000 0.518 56 P HA 0.019 nan 4.420 nan 0.000 0.228 56 P C 1.089 178.299 177.300 -0.150 0.000 1.151 56 P CA 0.681 63.696 63.100 -0.142 0.000 0.770 56 P CB 0.155 31.667 31.700 -0.313 0.000 0.786 57 Q N -1.437 118.288 119.800 -0.125 0.000 2.282 57 Q HA 0.095 4.567 4.340 0.221 0.000 0.206 57 Q C 0.022 175.962 176.000 -0.101 0.000 0.878 57 Q CA 0.418 56.075 55.803 -0.243 0.000 0.944 57 Q CB -0.011 28.435 28.738 -0.486 0.000 1.100 57 Q HN 0.155 nan 8.270 nan 0.000 0.509 58 T N 1.775 116.371 114.554 0.069 0.000 2.888 58 T HA 0.197 4.679 4.350 0.221 0.000 0.301 58 T C 0.366 175.133 174.700 0.112 0.000 1.001 58 T CA 0.136 62.297 62.100 0.101 0.000 1.147 58 T CB 0.383 69.293 68.868 0.070 0.000 0.931 58 T HN 0.116 nan 8.240 nan 0.000 0.541 59 L N 4.199 125.452 121.223 0.050 0.000 2.276 59 L HA 0.507 4.980 4.340 0.221 0.000 0.286 59 L C -0.463 176.384 176.870 -0.037 0.000 1.061 59 L CA -0.529 54.346 54.840 0.058 0.000 0.807 59 L CB 0.307 42.362 42.059 -0.007 0.000 1.177 59 L HN 0.535 nan 8.230 nan 0.000 0.429 60 F N 0.630 120.623 119.950 0.073 0.000 2.538 60 F HA 0.383 5.042 4.527 0.220 0.000 0.325 60 F C 0.408 175.988 175.800 -0.365 0.000 1.066 60 F CA -0.847 57.153 58.000 0.000 0.000 0.946 60 F CB 1.527 40.664 39.000 0.229 0.000 1.199 60 F HN 0.388 nan 8.300 nan 0.000 0.473 61 E N 2.397 122.127 120.200 -0.784 0.000 2.229 61 E HA 0.212 4.694 4.350 0.221 0.000 0.283 61 E C 0.464 176.982 176.600 -0.137 0.000 1.030 61 E CA -0.129 55.951 56.400 -0.533 0.000 0.836 61 E CB 1.133 30.401 29.700 -0.720 0.000 1.068 61 E HN 0.634 nan 8.360 nan 0.000 0.401 62 L N 2.758 123.964 121.223 -0.028 0.000 2.240 62 L HA 0.027 4.500 4.340 0.221 0.000 0.211 62 L C 1.396 178.336 176.870 0.117 0.000 1.106 62 L CA 0.785 55.668 54.840 0.072 0.000 0.793 62 L CB -0.640 41.455 42.059 0.059 0.000 0.927 62 L HN 0.924 nan 8.230 nan 0.000 0.446 63 G N 0.150 109.023 108.800 0.122 0.000 2.574 63 G HA2 -0.383 3.710 3.960 0.221 0.000 0.286 63 G HA3 -0.383 3.710 3.960 0.221 0.000 0.286 63 G C 0.785 175.805 174.900 0.200 0.000 1.212 63 G CA 0.300 45.508 45.100 0.180 0.000 0.979 63 G HN 0.222 nan 8.290 nan 0.000 0.557 64 S N 0.216 116.039 115.700 0.204 0.000 2.493 64 S HA -0.014 4.588 4.470 0.221 0.000 0.243 64 S C 2.256 176.957 174.600 0.169 0.000 0.991 64 S CA 1.499 59.831 58.200 0.221 0.000 0.957 64 S CB -0.193 63.182 63.200 0.292 0.000 0.756 64 S HN 0.499 nan 8.310 nan 0.000 0.521 65 I N 1.239 121.896 120.570 0.144 0.000 2.916 65 I HA -0.102 4.201 4.170 0.221 0.000 0.267 65 I C 2.137 178.335 176.117 0.134 0.000 1.263 65 I CA 0.395 61.759 61.300 0.107 0.000 1.471 65 I CB -0.274 37.810 38.000 0.141 0.000 1.089 65 I HN 0.185 nan 8.210 nan 0.000 0.468 66 S N 0.796 116.588 115.700 0.153 0.000 2.382 66 S HA -0.181 4.422 4.470 0.221 0.000 0.228 66 S C 1.899 176.608 174.600 0.181 0.000 1.027 66 S CA 1.285 59.581 58.200 0.161 0.000 0.991 66 S CB -0.101 63.145 63.200 0.076 0.000 0.823 66 S HN 0.431 nan 8.310 nan 0.000 0.469 67 K N 0.753 121.227 120.400 0.123 0.000 2.280 67 K HA -0.085 4.368 4.320 0.221 0.000 0.202 67 K C 2.295 178.908 176.600 0.022 0.000 1.047 67 K CA 1.537 57.883 56.287 0.099 0.000 0.942 67 K CB -0.357 32.215 32.500 0.120 0.000 0.739 67 K HN 0.578 nan 8.250 nan 0.000 0.457 68 T N -1.494 112.996 114.554 -0.108 0.000 2.904 68 T HA -0.069 4.414 4.350 0.221 0.000 0.267 68 T C 1.705 176.386 174.700 -0.032 0.000 1.059 68 T CA 0.679 62.549 62.100 -0.384 0.000 1.137 68 T CB -0.291 67.943 68.868 -1.057 0.000 0.879 68 T HN 0.034 nan 8.240 nan 0.000 0.467 69 F N 2.263 122.213 119.950 -0.000 0.000 2.163 69 F HA 0.058 4.717 4.527 0.219 0.000 0.297 69 F C 2.996 178.835 175.800 0.065 0.000 1.094 69 F CA 1.369 59.332 58.000 -0.062 0.000 1.290 69 F CB -1.017 37.791 39.000 -0.319 0.000 1.017 69 F HN 0.136 nan 8.300 nan 0.000 0.483 70 T N -0.578 114.143 114.554 0.278 0.000 2.720 70 T HA -0.164 4.319 4.350 0.221 0.000 0.268 70 T C 2.358 177.241 174.700 0.305 0.000 1.037 70 T CA 1.454 63.732 62.100 0.296 0.000 1.144 70 T CB -1.107 67.919 68.868 0.262 0.000 0.864 70 T HN 0.439 nan 8.240 nan 0.000 0.444 71 G N 0.865 109.802 108.800 0.228 0.000 2.418 71 G HA2 -0.148 3.945 3.960 0.221 0.000 0.217 71 G HA3 -0.148 3.945 3.960 0.221 0.000 0.217 71 G C 1.704 176.750 174.900 0.243 0.000 1.158 71 G CA 0.734 45.958 45.100 0.206 0.000 0.771 71 G HN 0.437 nan 8.290 nan 0.000 0.545 72 V N 0.709 120.776 119.914 0.255 0.000 2.453 72 V HA -0.025 4.228 4.120 0.221 0.000 0.247 72 V C 2.672 178.891 176.094 0.208 0.000 1.048 72 V CA 1.062 63.524 62.300 0.269 0.000 1.049 72 V CB -0.247 31.815 31.823 0.398 0.000 0.672 72 V HN 0.331 nan 8.190 nan 0.000 0.457 73 L N 0.310 121.642 121.223 0.182 0.000 2.046 73 L HA -0.114 4.359 4.340 0.221 0.000 0.208 73 L C 2.429 179.338 176.870 0.065 0.000 1.077 73 L CA 2.120 57.007 54.840 0.079 0.000 0.747 73 L CB -0.963 41.094 42.059 -0.004 0.000 0.896 73 L HN 0.459 nan 8.230 nan 0.000 0.432 74 G N -0.969 107.919 108.800 0.147 0.000 2.418 74 G HA2 -0.230 3.863 3.960 0.221 0.000 0.217 74 G HA3 -0.230 3.863 3.960 0.221 0.000 0.217 74 G C 1.469 176.480 174.900 0.185 0.000 1.158 74 G CA 0.671 45.879 45.100 0.180 0.000 0.771 74 G HN 0.538 nan 8.290 nan 0.000 0.545 75 G N 0.498 109.413 108.800 0.191 0.000 2.421 75 G HA2 -0.247 3.846 3.960 0.221 0.000 0.216 75 G HA3 -0.247 3.846 3.960 0.221 0.000 0.216 75 G C 1.509 176.470 174.900 0.103 0.000 1.171 75 G CA 1.298 46.489 45.100 0.153 0.000 0.775 75 G HN 0.452 nan 8.290 nan 0.000 0.543 76 D N 1.153 121.605 120.400 0.086 0.000 2.117 76 D HA -0.102 4.670 4.640 0.221 0.000 0.197 76 D C 2.727 179.045 176.300 0.029 0.000 0.987 76 D CA 1.283 55.314 54.000 0.051 0.000 0.829 76 D CB -0.153 40.674 40.800 0.044 0.000 0.961 76 D HN 0.237 nan 8.370 nan 0.000 0.460 77 A N 0.847 123.674 122.820 0.013 0.000 1.940 77 A HA -0.143 4.309 4.320 0.221 0.000 0.219 77 A C 2.479 180.068 177.584 0.008 0.000 1.176 77 A CA 1.118 53.144 52.037 -0.017 0.000 0.631 77 A CB -0.681 18.273 19.000 -0.076 0.000 0.814 77 A HN 0.370 nan 8.150 nan 0.000 0.446 78 I N -0.406 120.189 120.570 0.041 0.000 2.202 78 I HA -0.238 4.065 4.170 0.221 0.000 0.242 78 I C 2.967 179.116 176.117 0.053 0.000 1.091 78 I CA 0.983 62.319 61.300 0.060 0.000 1.368 78 I CB -0.384 37.673 38.000 0.094 0.000 1.058 78 I HN 0.338 nan 8.210 nan 0.000 0.410 79 A N 0.815 123.665 122.820 0.050 0.000 1.940 79 A HA -0.217 4.235 4.320 0.221 0.000 0.219 79 A C 2.359 179.960 177.584 0.029 0.000 1.176 79 A CA 1.624 53.685 52.037 0.040 0.000 0.631 79 A CB -0.590 18.433 19.000 0.038 0.000 0.814 79 A HN 0.328 nan 8.150 nan 0.000 0.446 80 R N -1.854 118.660 120.500 0.024 0.000 2.235 80 R HA 0.129 4.601 4.340 0.221 0.000 0.213 80 R C 1.395 177.708 176.300 0.021 0.000 1.059 80 R CA 0.686 56.796 56.100 0.016 0.000 0.997 80 R CB -0.146 30.158 30.300 0.007 0.000 0.884 80 R HN 0.754 nan 8.270 nan 0.000 0.462 81 G N 0.444 109.262 108.800 0.030 0.000 2.141 81 G HA2 -0.291 3.802 3.960 0.221 0.000 0.242 81 G HA3 -0.291 3.802 3.960 0.221 0.000 0.242 81 G C 0.506 175.434 174.900 0.046 0.000 0.982 81 G CA 0.408 45.531 45.100 0.039 0.000 0.662 81 G HN 0.421 nan 8.290 nan 0.000 0.527 82 E N -0.504 119.716 120.200 0.034 0.000 2.150 82 E HA 0.170 4.653 4.350 0.221 0.000 0.193 82 E C 1.542 178.180 176.600 0.064 0.000 0.985 82 E CA 1.266 57.687 56.400 0.036 0.000 0.814 82 E CB 0.140 29.837 29.700 -0.005 0.000 0.752 82 E HN 0.937 nan 8.360 nan 0.000 0.466 83 I N -3.647 116.949 120.570 0.042 0.000 3.191 83 I HA 0.491 4.794 4.170 0.221 0.000 0.313 83 I C -1.011 175.166 176.117 0.099 0.000 1.193 83 I CA -0.949 60.390 61.300 0.065 0.000 0.968 83 I CB 2.656 40.567 38.000 -0.147 0.000 1.262 83 I HN -0.355 nan 8.210 nan 0.000 0.456 84 S N 2.517 118.304 115.700 0.145 0.000 2.541 84 S HA 0.485 5.087 4.470 0.221 0.000 0.280 84 S C 0.280 174.968 174.600 0.147 0.000 1.112 84 S CA -0.567 57.713 58.200 0.133 0.000 0.925 84 S CB 1.930 65.205 63.200 0.126 0.000 1.067 84 S HN 0.615 nan 8.310 nan 0.000 0.479 85 L N 2.492 123.786 121.223 0.119 0.000 2.201 85 L HA -0.028 4.444 4.340 0.221 0.000 0.212 85 L C 2.024 178.961 176.870 0.112 0.000 1.105 85 L CA 1.709 56.606 54.840 0.096 0.000 0.775 85 L CB -0.940 41.135 42.059 0.026 0.000 0.913 85 L HN 0.792 nan 8.230 nan 0.000 0.440 86 D N -1.883 118.584 120.400 0.112 0.000 2.340 86 D HA -0.070 4.702 4.640 0.221 0.000 0.220 86 D C -0.038 176.340 176.300 0.130 0.000 1.039 86 D CA -0.176 53.891 54.000 0.111 0.000 0.866 86 D CB -0.034 40.819 40.800 0.087 0.000 0.913 86 D HN 0.161 nan 8.370 nan 0.000 0.523 87 D N 1.477 121.976 120.400 0.165 0.000 2.424 87 D HA 0.295 5.067 4.640 0.221 0.000 0.244 87 D C 0.218 176.638 176.300 0.200 0.000 1.134 87 D CA -0.043 54.070 54.000 0.189 0.000 0.881 87 D CB 1.300 42.292 40.800 0.319 0.000 1.191 87 D HN 0.197 nan 8.370 nan 0.000 0.445 88 A N 1.916 124.824 122.820 0.146 0.000 2.407 88 A HA 0.122 4.575 4.320 0.221 0.000 0.248 88 A C 1.503 179.203 177.584 0.194 0.000 1.082 88 A CA -0.425 51.706 52.037 0.157 0.000 0.785 88 A CB 0.714 19.780 19.000 0.109 0.000 1.020 88 A HN 0.493 nan 8.150 nan 0.000 0.489 89 V N 2.479 122.537 119.914 0.239 0.000 2.515 89 V HA -0.169 4.084 4.120 0.221 0.000 0.250 89 V C 2.208 178.410 176.094 0.180 0.000 1.058 89 V CA 3.050 65.505 62.300 0.258 0.000 1.064 89 V CB -1.241 30.741 31.823 0.266 0.000 0.675 89 V HN 1.122 nan 8.190 nan 0.000 0.461 90 T N -2.016 112.604 114.554 0.110 0.000 2.977 90 T HA -0.212 4.271 4.350 0.221 0.000 0.271 90 T C 2.030 176.720 174.700 -0.016 0.000 1.105 90 T CA 1.416 63.536 62.100 0.034 0.000 1.116 90 T CB -0.692 68.190 68.868 0.023 0.000 0.878 90 T HN 0.547 nan 8.240 nan 0.000 0.509 91 R N 0.172 120.619 120.500 -0.088 0.000 2.105 91 R HA -0.098 4.375 4.340 0.221 0.000 0.239 91 R C 1.457 177.474 176.300 -0.471 0.000 1.135 91 R CA 1.526 57.418 56.100 -0.347 0.000 0.967 91 R CB -0.263 29.682 30.300 -0.591 0.000 0.861 91 R HN 0.592 nan 8.270 nan 0.000 0.442 92 Y N -3.488 116.844 120.300 0.053 0.000 2.497 92 Y HA 0.074 4.712 4.550 0.146 0.000 0.265 92 Y C 0.303 176.274 175.900 0.118 0.000 1.111 92 Y CA -0.323 57.802 58.100 0.041 0.000 1.288 92 Y CB 0.458 38.908 38.460 -0.017 0.000 1.082 92 Y HN 0.070 nan 8.280 nan 0.000 0.536 93 W N 2.620 123.911 121.300 -0.015 0.000 2.330 93 W HA 0.403 5.148 4.660 0.141 0.000 0.286 93 W C -2.481 173.972 176.519 -0.110 0.000 1.019 93 W CA -3.602 53.693 57.345 -0.083 0.000 1.485 93 W CB 0.981 30.349 29.460 -0.154 0.000 1.457 93 W HN -0.157 nan 8.180 nan 0.000 0.359 94 P HA -0.210 nan 4.420 nan 0.000 0.222 94 P C 1.563 178.757 177.300 -0.176 0.000 1.147 94 P CA 1.634 64.694 63.100 -0.066 0.000 0.790 94 P CB 0.198 31.882 31.700 -0.027 0.000 0.780 95 Q N -0.660 118.953 119.800 -0.311 0.000 2.515 95 Q HA -0.007 4.466 4.340 0.221 0.000 0.212 95 Q C 0.741 176.429 176.000 -0.520 0.000 0.970 95 Q CA 0.477 56.047 55.803 -0.388 0.000 0.941 95 Q CB -0.644 27.885 28.738 -0.348 0.000 0.998 95 Q HN 0.364 nan 8.270 nan 0.000 0.518 96 L N 3.404 124.267 121.223 -0.600 0.000 2.466 96 L HA 0.100 4.573 4.340 0.221 0.000 0.248 96 L C 1.032 177.739 176.870 -0.272 0.000 1.240 96 L CA -0.016 54.453 54.840 -0.618 0.000 1.180 96 L CB 0.194 41.709 42.059 -0.908 0.000 1.413 96 L HN 0.207 nan 8.230 nan 0.000 0.406 97 T N -2.844 111.615 114.554 -0.158 0.000 3.055 97 T HA -0.014 4.469 4.350 0.221 0.000 0.265 97 T C 1.181 175.920 174.700 0.065 0.000 1.111 97 T CA 0.208 62.287 62.100 -0.035 0.000 1.118 97 T CB -0.146 68.695 68.868 -0.045 0.000 0.909 97 T HN 0.468 nan 8.240 nan 0.000 0.501 98 G N 1.345 110.233 108.800 0.147 0.000 2.368 98 G HA2 0.077 4.169 3.960 0.221 0.000 0.233 98 G HA3 0.077 4.169 3.960 0.221 0.000 0.233 98 G C 0.704 175.742 174.900 0.230 0.000 1.267 98 G CA -0.224 45.022 45.100 0.243 0.000 0.873 98 G HN 0.430 nan 8.290 nan 0.000 0.539 99 K N 1.176 121.645 120.400 0.115 0.000 2.211 99 K HA -0.147 4.306 4.320 0.221 0.000 0.203 99 K C 2.346 178.973 176.600 0.044 0.000 1.050 99 K CA 1.553 57.881 56.287 0.068 0.000 0.945 99 K CB -0.012 32.500 32.500 0.020 0.000 0.732 99 K HN 0.735 nan 8.250 nan 0.000 0.451 100 Q N -0.623 119.170 119.800 -0.012 0.000 2.369 100 Q HA -0.164 4.309 4.340 0.221 0.000 0.206 100 Q C 1.019 176.909 176.000 -0.183 0.000 0.963 100 Q CA 1.052 56.750 55.803 -0.175 0.000 0.894 100 Q CB -0.433 28.076 28.738 -0.382 0.000 0.965 100 Q HN 0.460 nan 8.270 nan 0.000 0.475 101 W N 1.536 122.901 121.300 0.109 0.000 2.905 101 W HA 0.106 4.863 4.660 0.161 0.000 0.251 101 W C 0.465 177.049 176.519 0.107 0.000 1.305 101 W CA -0.396 57.036 57.345 0.144 0.000 1.465 101 W CB 0.526 30.054 29.460 0.113 0.000 1.122 101 W HN 0.000 nan 8.180 nan 0.000 0.659 102 Q N 0.704 120.639 119.800 0.226 0.000 2.296 102 Q HA 0.335 4.808 4.340 0.221 0.000 0.263 102 Q C 1.013 177.089 176.000 0.125 0.000 1.026 102 Q CA 0.946 56.844 55.803 0.159 0.000 0.912 102 Q CB 0.824 29.626 28.738 0.107 0.000 1.198 102 Q HN 0.403 nan 8.270 nan 0.000 0.407 103 G N 2.564 111.449 108.800 0.141 0.000 2.211 103 G HA2 -0.222 3.871 3.960 0.221 0.000 0.201 103 G HA3 -0.222 3.871 3.960 0.221 0.000 0.201 103 G C 0.002 174.995 174.900 0.154 0.000 0.997 103 G CA -0.580 44.595 45.100 0.125 0.000 0.652 103 G HN 0.485 nan 8.290 nan 0.000 0.500 104 I N 1.970 122.659 120.570 0.198 0.000 2.342 104 I HA 0.590 4.892 4.170 0.221 0.000 0.291 104 I C 0.846 177.111 176.117 0.248 0.000 1.010 104 I CA -0.495 60.943 61.300 0.231 0.000 1.308 104 I CB 1.140 39.306 38.000 0.277 0.000 1.400 104 I HN 0.126 nan 8.210 nan 0.000 0.488 105 R N 4.529 125.160 120.500 0.217 0.000 2.608 105 R HA 0.463 4.935 4.340 0.221 0.000 0.255 105 R C 0.976 177.403 176.300 0.213 0.000 1.086 105 R CA -0.738 55.486 56.100 0.206 0.000 1.125 105 R CB 0.450 30.854 30.300 0.175 0.000 1.193 105 R HN 0.466 nan 8.270 nan 0.000 0.553 106 M N 0.625 120.354 119.600 0.215 0.000 2.229 106 M HA -0.093 4.520 4.480 0.221 0.000 0.264 106 M C 1.873 178.246 176.300 0.121 0.000 1.063 106 M CA 1.326 56.772 55.300 0.243 0.000 1.114 106 M CB -0.753 32.014 32.600 0.279 0.000 1.387 106 M HN 0.516 nan 8.290 nan 0.000 0.420 107 L N 1.202 122.462 121.223 0.062 0.000 2.012 107 L HA -0.209 4.264 4.340 0.221 0.000 0.210 107 L C 1.857 178.731 176.870 0.007 0.000 1.073 107 L CA 2.029 56.840 54.840 -0.047 0.000 0.748 107 L CB -0.911 41.157 42.059 0.016 0.000 0.891 107 L HN 0.233 nan 8.230 nan 0.000 0.431 108 D N -0.355 120.118 120.400 0.121 0.000 2.116 108 D HA -0.237 4.536 4.640 0.221 0.000 0.193 108 D C 2.323 178.638 176.300 0.025 0.000 0.998 108 D CA 1.890 55.962 54.000 0.120 0.000 0.836 108 D CB -0.239 40.657 40.800 0.160 0.000 0.951 108 D HN 0.399 nan 8.370 nan 0.000 0.449 109 L N 0.804 122.052 121.223 0.042 0.000 1.989 109 L HA -0.185 4.288 4.340 0.221 0.000 0.211 109 L C 2.710 179.480 176.870 -0.166 0.000 1.071 109 L CA 1.291 56.151 54.840 0.033 0.000 0.749 109 L CB -0.599 41.559 42.059 0.165 0.000 0.890 109 L HN -0.013 nan 8.230 nan 0.000 0.431 110 A N -0.074 122.498 122.820 -0.414 0.000 1.940 110 A HA -0.197 4.255 4.320 0.221 0.000 0.219 110 A C 2.121 179.248 177.584 -0.761 0.000 1.176 110 A CA 2.306 53.831 52.037 -0.854 0.000 0.631 110 A CB -0.776 17.415 19.000 -1.348 0.000 0.814 110 A HN 0.544 nan 8.150 nan 0.000 0.446 111 T N -6.210 108.011 114.554 -0.554 0.000 3.134 111 T HA 0.332 4.815 4.350 0.221 0.000 0.260 111 T C 0.156 174.572 174.700 -0.473 0.000 1.027 111 T CA 0.225 62.013 62.100 -0.520 0.000 0.913 111 T CB -0.558 68.352 68.868 0.070 0.000 1.046 111 T HN 0.733 nan 8.240 nan 0.000 0.553 112 Y N 0.808 121.081 120.300 -0.045 0.000 3.929 112 Y HA -0.252 4.433 4.550 0.225 0.000 0.225 112 Y C 1.244 177.090 175.900 -0.089 0.000 1.200 112 Y CA 0.466 58.537 58.100 -0.049 0.000 1.791 112 Y CB -3.164 35.280 38.460 -0.027 0.000 1.561 112 Y HN 0.607 nan 8.280 nan 0.000 0.657 113 T N -4.428 110.102 114.554 -0.040 0.000 3.174 113 T HA 0.659 5.141 4.350 0.221 0.000 0.269 113 T C 1.552 176.258 174.700 0.009 0.000 1.017 113 T CA 0.199 62.215 62.100 -0.140 0.000 0.899 113 T CB 0.489 69.047 68.868 -0.516 0.000 1.077 113 T HN 0.520 nan 8.240 nan 0.000 0.552 114 A N 1.481 124.355 122.820 0.090 0.000 2.070 114 A HA 0.502 4.955 4.320 0.221 0.000 0.220 114 A C 1.930 179.677 177.584 0.272 0.000 1.159 114 A CA 0.851 52.976 52.037 0.145 0.000 0.656 114 A CB -0.937 18.102 19.000 0.065 0.000 0.800 114 A HN 1.544 nan 8.150 nan 0.000 0.453 115 G N -3.300 105.699 108.800 0.332 0.000 2.188 115 G HA2 0.416 4.509 3.960 0.221 0.000 0.112 115 G HA3 0.416 4.509 3.960 0.221 0.000 0.112 115 G C 0.975 176.248 174.900 0.621 0.000 1.048 115 G CA 0.328 45.702 45.100 0.457 0.000 0.720 115 G HN 2.026 nan 8.290 nan 0.000 0.487 116 G N -1.282 107.897 108.800 0.632 0.000 2.215 116 G HA2 0.078 4.171 3.960 0.221 0.000 0.198 116 G HA3 0.078 4.171 3.960 0.221 0.000 0.198 116 G C 0.204 175.422 174.900 0.530 0.000 1.047 116 G CA 0.058 45.520 45.100 0.602 0.000 0.747 116 G HN 1.364 nan 8.290 nan 0.000 0.495 117 L N 1.126 122.515 121.223 0.275 0.000 2.456 117 L HA 0.467 4.939 4.340 0.221 0.000 0.272 117 L C -1.327 175.620 176.870 0.129 0.000 1.189 117 L CA -1.794 52.995 54.840 -0.085 0.000 0.846 117 L CB 0.140 42.057 42.059 -0.237 0.000 1.111 117 L HN 0.070 nan 8.230 nan 0.000 0.475 118 P HA 0.028 nan 4.420 nan 0.000 0.272 118 P C 1.134 178.515 177.300 0.136 0.000 1.223 118 P CA -0.334 62.881 63.100 0.191 0.000 0.784 118 P CB 0.612 32.464 31.700 0.254 0.000 0.923 119 L N 0.133 121.423 121.223 0.112 0.000 1.971 119 L HA -0.172 4.301 4.340 0.221 0.000 0.215 119 L C 0.644 177.550 176.870 0.060 0.000 1.072 119 L CA 2.071 56.959 54.840 0.080 0.000 0.758 119 L CB -0.129 41.985 42.059 0.091 0.000 0.889 119 L HN 0.458 nan 8.230 nan 0.000 0.433 120 Q N -0.717 119.114 119.800 0.051 0.000 2.351 120 Q HA 0.345 4.818 4.340 0.221 0.000 0.273 120 Q C -0.748 175.227 176.000 -0.041 0.000 1.077 120 Q CA -0.653 55.162 55.803 0.020 0.000 0.843 120 Q CB 2.330 31.064 28.738 -0.007 0.000 1.367 120 Q HN -0.058 nan 8.270 nan 0.000 0.449 121 V N 3.202 123.062 119.914 -0.091 0.000 2.488 121 V HA 0.190 4.443 4.120 0.221 0.000 0.277 121 V C -1.973 173.933 176.094 -0.313 0.000 1.046 121 V CA -1.340 60.764 62.300 -0.327 0.000 0.986 121 V CB 0.782 32.465 31.823 -0.233 0.000 0.989 121 V HN 0.602 nan 8.190 nan 0.000 0.475 122 P HA 0.005 nan 4.420 nan 0.000 0.264 122 P C 0.571 177.760 177.300 -0.184 0.000 1.179 122 P CA 0.065 63.001 63.100 -0.274 0.000 0.763 122 P CB 0.488 32.007 31.700 -0.302 0.000 0.806 123 D N 1.623 121.963 120.400 -0.100 0.000 2.218 123 D HA -0.161 4.612 4.640 0.221 0.000 0.204 123 D C 1.424 177.692 176.300 -0.053 0.000 0.976 123 D CA 1.142 55.106 54.000 -0.059 0.000 0.853 123 D CB 0.021 40.801 40.800 -0.033 0.000 0.939 123 D HN 0.667 nan 8.370 nan 0.000 0.481 124 E N 0.098 120.262 120.200 -0.060 0.000 2.511 124 E HA -0.005 4.477 4.350 0.221 0.000 0.196 124 E C 0.145 176.719 176.600 -0.042 0.000 1.066 124 E CA 0.170 56.547 56.400 -0.038 0.000 0.871 124 E CB 0.296 29.981 29.700 -0.024 0.000 0.863 124 E HN -0.081 nan 8.360 nan 0.000 0.520 125 V N 2.359 122.224 119.914 -0.081 0.000 2.333 125 V HA 0.149 4.402 4.120 0.221 0.000 0.274 125 V C 0.774 176.845 176.094 -0.039 0.000 1.028 125 V CA 0.189 62.447 62.300 -0.070 0.000 0.851 125 V CB 1.105 32.831 31.823 -0.163 0.000 1.000 125 V HN 0.411 nan 8.190 nan 0.000 0.456 126 T N -0.454 114.095 114.554 -0.008 0.000 3.016 126 T HA 0.293 4.775 4.350 0.221 0.000 0.271 126 T C 0.026 174.733 174.700 0.011 0.000 0.968 126 T CA 0.352 62.451 62.100 -0.001 0.000 0.891 126 T CB 0.142 69.011 68.868 0.002 0.000 1.149 126 T HN 0.714 nan 8.240 nan 0.000 0.524 127 D N -0.663 119.754 120.400 0.028 0.000 2.677 127 D HA 0.255 5.027 4.640 0.221 0.000 0.298 127 D C 0.784 177.131 176.300 0.077 0.000 1.250 127 D CA -0.879 53.146 54.000 0.041 0.000 0.888 127 D CB 0.114 40.935 40.800 0.036 0.000 1.397 127 D HN -0.149 nan 8.370 nan 0.000 0.461 128 N N -0.239 118.513 118.700 0.086 0.000 2.061 128 N HA -0.299 4.574 4.740 0.221 0.000 0.193 128 N C 1.745 177.360 175.510 0.175 0.000 1.030 128 N CA 1.947 55.081 53.050 0.140 0.000 0.856 128 N CB -0.250 38.310 38.487 0.121 0.000 1.023 128 N HN 0.523 nan 8.380 nan 0.000 0.424 129 A N 0.667 123.559 122.820 0.120 0.000 1.908 129 A HA -0.160 4.293 4.320 0.221 0.000 0.218 129 A C 2.461 180.115 177.584 0.117 0.000 1.181 129 A CA 2.415 54.515 52.037 0.105 0.000 0.627 129 A CB -0.898 18.144 19.000 0.070 0.000 0.818 129 A HN 0.651 nan 8.150 nan 0.000 0.445 130 S N -0.412 115.354 115.700 0.110 0.000 2.387 130 S HA -0.017 4.585 4.470 0.221 0.000 0.226 130 S C 1.913 176.617 174.600 0.173 0.000 1.026 130 S CA 0.972 59.239 58.200 0.112 0.000 0.972 130 S CB -0.545 62.696 63.200 0.068 0.000 0.814 130 S HN 0.381 nan 8.310 nan 0.000 0.477 131 L N 1.013 122.357 121.223 0.203 0.000 1.989 131 L HA -0.039 4.433 4.340 0.221 0.000 0.211 131 L C 2.471 179.636 176.870 0.491 0.000 1.071 131 L CA 1.903 56.937 54.840 0.325 0.000 0.749 131 L CB -0.943 41.295 42.059 0.299 0.000 0.890 131 L HN 0.437 nan 8.230 nan 0.000 0.431 132 L N 0.367 121.840 121.223 0.416 0.000 1.989 132 L HA -0.232 4.240 4.340 0.221 0.000 0.211 132 L C 2.831 179.793 176.870 0.152 0.000 1.071 132 L CA 1.797 56.777 54.840 0.234 0.000 0.749 132 L CB -0.847 41.252 42.059 0.068 0.000 0.890 132 L HN 0.221 nan 8.230 nan 0.000 0.431 133 R N -1.212 119.379 120.500 0.152 0.000 2.096 133 R HA -0.273 4.199 4.340 0.221 0.000 0.240 133 R C 2.404 178.811 176.300 0.179 0.000 1.139 133 R CA 2.301 58.480 56.100 0.132 0.000 0.952 133 R CB -0.782 29.592 30.300 0.122 0.000 0.854 133 R HN 0.497 nan 8.270 nan 0.000 0.436 134 F N 0.424 120.409 119.950 0.058 0.000 2.095 134 F HA -0.262 4.401 4.527 0.227 0.000 0.298 134 F C 1.651 177.485 175.800 0.056 0.000 1.104 134 F CA 1.580 59.577 58.000 -0.005 0.000 1.232 134 F CB -0.661 38.255 39.000 -0.141 0.000 0.987 134 F HN 0.024 nan 8.300 nan 0.000 0.475 135 Y N 0.537 120.827 120.300 -0.016 0.000 2.263 135 Y HA -0.141 4.568 4.550 0.266 0.000 0.292 135 Y C 2.636 178.727 175.900 0.318 0.000 1.130 135 Y CA 1.499 59.621 58.100 0.037 0.000 1.179 135 Y CB -0.861 37.633 38.460 0.055 0.000 0.998 135 Y HN 0.151 nan 8.280 nan 0.000 0.532 136 Q N -0.025 119.940 119.800 0.275 0.000 2.119 136 Q HA -0.154 4.319 4.340 0.221 0.000 0.201 136 Q C 1.285 177.429 176.000 0.240 0.000 0.972 136 Q CA 1.388 57.335 55.803 0.240 0.000 0.847 136 Q CB -0.437 28.339 28.738 0.064 0.000 0.903 136 Q HN 0.675 nan 8.270 nan 0.000 0.433 137 N N -0.680 118.122 118.700 0.171 0.000 2.422 137 N HA -0.046 4.827 4.740 0.221 0.000 0.181 137 N C -0.006 175.562 175.510 0.097 0.000 1.080 137 N CA -0.414 52.700 53.050 0.108 0.000 0.893 137 N CB 0.126 38.667 38.487 0.089 0.000 0.973 137 N HN 0.170 nan 8.380 nan 0.000 0.456 138 W N 2.908 124.163 121.300 -0.075 0.000 2.295 138 W HA 0.032 4.816 4.660 0.207 0.000 0.335 138 W C -0.118 176.323 176.519 -0.130 0.000 1.351 138 W CA -0.062 57.193 57.345 -0.149 0.000 1.273 138 W CB 0.371 29.694 29.460 -0.228 0.000 1.214 138 W HN -0.086 nan 8.180 nan 0.000 0.563 139 Q N 8.633 127.982 119.800 -0.752 0.000 2.368 139 Q HA 0.401 4.873 4.340 0.221 0.000 0.263 139 Q C -2.224 173.048 176.000 -1.212 0.000 1.009 139 Q CA -2.363 52.937 55.803 -0.839 0.000 0.818 139 Q CB 1.292 29.777 28.738 -0.422 0.000 1.239 139 Q HN 0.230 nan 8.270 nan 0.000 0.464 140 P HA 0.040 nan 4.420 nan 0.000 0.276 140 P C -0.611 176.337 177.300 -0.587 0.000 1.230 140 P CA 0.094 62.568 63.100 -1.043 0.000 0.776 140 P CB 1.266 32.375 31.700 -0.985 0.000 0.888 141 Q N 1.462 120.936 119.800 -0.542 0.000 2.212 141 Q HA 0.047 4.519 4.340 0.221 0.000 0.199 141 Q C 0.252 175.729 176.000 -0.873 0.000 0.950 141 Q CA 1.132 56.413 55.803 -0.871 0.000 0.863 141 Q CB 0.153 27.996 28.738 -1.492 0.000 0.944 141 Q HN 0.581 nan 8.270 nan 0.000 0.465 142 W N 1.683 122.950 121.300 -0.056 0.000 2.902 142 W HA 0.347 5.135 4.660 0.213 0.000 0.346 142 W C -0.333 176.157 176.519 -0.049 0.000 1.139 142 W CA -1.158 56.162 57.345 -0.042 0.000 1.139 142 W CB 0.822 30.271 29.460 -0.018 0.000 1.439 142 W HN -0.123 nan 8.180 nan 0.000 0.558 143 K N 1.763 122.283 120.400 0.200 0.000 2.219 143 K HA 0.335 4.788 4.320 0.221 0.000 0.258 143 K C -2.233 174.443 176.600 0.126 0.000 1.008 143 K CA -1.103 55.246 56.287 0.104 0.000 0.928 143 K CB -0.089 32.458 32.500 0.078 0.000 0.983 143 K HN -0.065 nan 8.250 nan 0.000 0.484 144 P HA 0.005 nan 4.420 nan 0.000 0.271 144 P C 0.358 177.711 177.300 0.089 0.000 1.218 144 P CA 0.509 63.674 63.100 0.109 0.000 0.780 144 P CB 0.494 32.267 31.700 0.121 0.000 0.901 145 G N 1.679 110.499 108.800 0.034 0.000 2.249 145 G HA2 -0.273 3.820 3.960 0.221 0.000 0.273 145 G HA3 -0.273 3.820 3.960 0.221 0.000 0.273 145 G C 0.604 175.430 174.900 -0.123 0.000 1.036 145 G CA 0.837 45.912 45.100 -0.042 0.000 0.824 145 G HN 0.814 nan 8.290 nan 0.000 0.504 146 T N -5.119 109.348 114.554 -0.145 0.000 2.989 146 T HA 0.439 4.922 4.350 0.221 0.000 0.250 146 T C 0.726 175.276 174.700 -0.251 0.000 0.981 146 T CA 1.280 63.303 62.100 -0.128 0.000 0.980 146 T CB 1.084 69.936 68.868 -0.026 0.000 1.133 146 T HN 0.505 nan 8.240 nan 0.000 0.489 147 T N 1.869 116.240 114.554 -0.306 0.000 2.886 147 T HA 0.596 5.079 4.350 0.221 0.000 0.292 147 T C -1.251 173.242 174.700 -0.346 0.000 1.012 147 T CA -0.729 61.100 62.100 -0.451 0.000 0.982 147 T CB 2.687 71.004 68.868 -0.918 0.000 1.018 147 T HN 0.279 nan 8.240 nan 0.000 0.451 148 R N 2.661 122.972 120.500 -0.315 0.000 2.255 148 R HA 0.650 5.123 4.340 0.221 0.000 0.326 148 R C -1.585 174.655 176.300 -0.100 0.000 0.986 148 R CA -0.760 55.243 56.100 -0.162 0.000 0.847 148 R CB 0.440 30.671 30.300 -0.114 0.000 1.111 148 R HN 0.422 nan 8.270 nan 0.000 0.452 149 L N 6.021 127.254 121.223 0.016 0.000 2.471 149 L HA 0.251 4.723 4.340 0.221 0.000 0.263 149 L C -1.450 175.432 176.870 0.020 0.000 0.985 149 L CA -0.706 54.166 54.840 0.054 0.000 0.868 149 L CB 0.987 43.145 42.059 0.164 0.000 1.203 149 L HN 0.616 nan 8.230 nan 0.000 0.429 150 Y N 4.765 124.900 120.300 -0.276 0.000 2.802 150 Y HA 0.371 5.057 4.550 0.227 0.000 0.333 150 Y C 0.011 175.713 175.900 -0.329 0.000 1.244 150 Y CA 0.925 58.623 58.100 -0.670 0.000 1.558 150 Y CB 0.260 38.414 38.460 -0.510 0.000 1.233 150 Y HN 0.786 nan 8.280 nan 0.000 0.547 151 A N 5.639 128.079 122.820 -0.633 0.000 2.517 151 A HA 0.331 4.784 4.320 0.221 0.000 0.297 151 A C -0.064 177.420 177.584 -0.167 0.000 1.050 151 A CA -0.925 50.973 52.037 -0.232 0.000 0.694 151 A CB 0.998 20.009 19.000 0.018 0.000 1.277 151 A HN 0.751 nan 8.150 nan 0.000 0.400 152 N N 1.226 119.873 118.700 -0.089 0.000 2.270 152 N HA -0.094 4.779 4.740 0.221 0.000 0.181 152 N C 1.833 177.401 175.510 0.097 0.000 1.016 152 N CA 1.606 54.670 53.050 0.023 0.000 0.870 152 N CB -0.176 38.379 38.487 0.113 0.000 0.979 152 N HN 0.818 nan 8.380 nan 0.000 0.431 153 A N -0.103 122.794 122.820 0.129 0.000 2.067 153 A HA -0.064 4.388 4.320 0.221 0.000 0.219 153 A C 2.417 180.166 177.584 0.275 0.000 1.158 153 A CA 1.623 53.803 52.037 0.239 0.000 0.661 153 A CB -0.393 18.774 19.000 0.277 0.000 0.801 153 A HN 0.314 nan 8.150 nan 0.000 0.452 154 S N -0.754 115.056 115.700 0.183 0.000 2.324 154 S HA 0.050 4.653 4.470 0.221 0.000 0.210 154 S C 1.898 176.579 174.600 0.134 0.000 1.027 154 S CA 0.838 59.135 58.200 0.163 0.000 0.945 154 S CB -0.397 62.915 63.200 0.187 0.000 0.908 154 S HN 0.472 nan 8.310 nan 0.000 0.496 155 I N 1.325 121.973 120.570 0.129 0.000 2.493 155 I HA -0.021 4.281 4.170 0.221 0.000 0.254 155 I C 2.194 178.384 176.117 0.121 0.000 1.160 155 I CA 1.120 62.478 61.300 0.097 0.000 1.445 155 I CB -0.759 37.281 38.000 0.067 0.000 1.086 155 I HN 0.525 nan 8.210 nan 0.000 0.433 156 G N 1.070 109.915 108.800 0.074 0.000 2.446 156 G HA2 -0.265 3.828 3.960 0.221 0.000 0.217 156 G HA3 -0.265 3.828 3.960 0.221 0.000 0.217 156 G C 1.646 176.513 174.900 -0.055 0.000 1.168 156 G CA 0.470 45.563 45.100 -0.013 0.000 0.771 156 G HN 0.370 nan 8.290 nan 0.000 0.551 157 L N -0.509 120.718 121.223 0.006 0.000 2.083 157 L HA -0.001 4.472 4.340 0.221 0.000 0.209 157 L C 2.585 179.389 176.870 -0.110 0.000 1.083 157 L CA 1.398 56.170 54.840 -0.113 0.000 0.752 157 L CB -0.381 41.580 42.059 -0.163 0.000 0.899 157 L HN 0.313 nan 8.230 nan 0.000 0.433 158 F N 0.681 120.557 119.950 -0.124 0.000 2.046 158 F HA -0.185 4.459 4.527 0.194 0.000 0.297 158 F C 2.220 177.948 175.800 -0.120 0.000 1.123 158 F CA 1.939 59.871 58.000 -0.113 0.000 1.199 158 F CB -0.869 38.077 39.000 -0.091 0.000 0.972 158 F HN 0.039 nan 8.300 nan 0.000 0.474 159 G N -0.274 108.397 108.800 -0.216 0.000 2.440 159 G HA2 -0.267 3.826 3.960 0.221 0.000 0.218 159 G HA3 -0.267 3.826 3.960 0.221 0.000 0.218 159 G C 1.804 176.552 174.900 -0.253 0.000 1.154 159 G CA 1.066 46.032 45.100 -0.224 0.000 0.767 159 G HN 0.696 nan 8.290 nan 0.000 0.552 160 A N 0.312 122.931 122.820 -0.334 0.000 1.933 160 A HA 0.119 4.572 4.320 0.221 0.000 0.218 160 A C 2.426 179.820 177.584 -0.316 0.000 1.175 160 A CA 1.317 53.161 52.037 -0.322 0.000 0.628 160 A CB -0.300 18.478 19.000 -0.370 0.000 0.814 160 A HN 0.371 nan 8.150 nan 0.000 0.444 161 L N -1.321 119.679 121.223 -0.373 0.000 2.162 161 L HA -0.016 4.457 4.340 0.221 0.000 0.205 161 L C 2.973 179.561 176.870 -0.470 0.000 1.086 161 L CA 0.778 55.397 54.840 -0.369 0.000 0.778 161 L CB -0.560 41.322 42.059 -0.295 0.000 0.928 161 L HN 0.402 nan 8.230 nan 0.000 0.446 162 A N -0.440 122.025 122.820 -0.592 0.000 2.019 162 A HA -0.137 4.315 4.320 0.221 0.000 0.219 162 A C 2.259 179.615 177.584 -0.379 0.000 1.164 162 A CA 1.379 53.039 52.037 -0.629 0.000 0.644 162 A CB -0.558 17.899 19.000 -0.904 0.000 0.805 162 A HN 0.214 nan 8.150 nan 0.000 0.449 163 V N -0.904 118.853 119.914 -0.262 0.000 3.406 163 V HA -0.073 4.179 4.120 0.221 0.000 0.263 163 V C 2.249 178.267 176.094 -0.126 0.000 1.172 163 V CA 1.537 63.744 62.300 -0.155 0.000 1.140 163 V CB -0.308 31.480 31.823 -0.058 0.000 0.784 163 V HN 0.401 nan 8.190 nan 0.000 0.467 164 K N 1.304 121.620 120.400 -0.140 0.000 2.015 164 K HA -0.155 4.298 4.320 0.221 0.000 0.216 164 K C -0.123 176.463 176.600 -0.023 0.000 1.052 164 K CA 2.269 58.515 56.287 -0.068 0.000 0.937 164 K CB -1.808 30.679 32.500 -0.021 0.000 0.719 164 K HN 0.382 nan 8.250 nan 0.000 0.446 165 P HA -0.112 nan 4.420 nan 0.000 0.223 165 P C 0.969 178.264 177.300 -0.008 0.000 1.144 165 P CA 1.356 64.468 63.100 0.021 0.000 0.783 165 P CB -0.038 31.688 31.700 0.044 0.000 0.771 166 S N -1.540 114.138 115.700 -0.037 0.000 2.436 166 S HA 0.124 4.727 4.470 0.221 0.000 0.228 166 S C 1.880 176.460 174.600 -0.033 0.000 1.014 166 S CA 0.937 59.113 58.200 -0.041 0.000 0.950 166 S CB -1.302 61.860 63.200 -0.064 0.000 0.784 166 S HN 0.270 nan 8.310 nan 0.000 0.504 167 G N 0.877 109.659 108.800 -0.031 0.000 2.179 167 G HA2 -0.250 3.842 3.960 0.221 0.000 0.260 167 G HA3 -0.250 3.842 3.960 0.221 0.000 0.260 167 G C -0.007 174.874 174.900 -0.032 0.000 0.977 167 G CA 0.569 45.654 45.100 -0.025 0.000 0.641 167 G HN 0.557 nan 8.290 nan 0.000 0.533 168 M N 0.855 120.429 119.600 -0.044 0.000 2.404 168 M HA 0.454 5.067 4.480 0.221 0.000 0.338 168 M C -2.322 173.949 176.300 -0.049 0.000 1.150 168 M CA -2.047 53.224 55.300 -0.050 0.000 1.016 168 M CB 1.464 34.025 32.600 -0.065 0.000 1.672 168 M HN -0.123 nan 8.290 nan 0.000 0.448 169 P HA -0.010 nan 4.420 nan 0.000 0.269 169 P C -0.069 177.223 177.300 -0.012 0.000 1.215 169 P CA -0.101 62.988 63.100 -0.018 0.000 0.780 169 P CB 0.422 32.111 31.700 -0.017 0.000 0.898 170 Y N 1.891 122.127 120.300 -0.107 0.000 2.069 170 Y HA -0.322 4.359 4.550 0.219 0.000 0.278 170 Y C 2.418 178.256 175.900 -0.103 0.000 1.175 170 Y CA 2.402 60.432 58.100 -0.116 0.000 1.134 170 Y CB -0.325 38.055 38.460 -0.134 0.000 0.965 170 Y HN 0.496 nan 8.280 nan 0.000 0.498 171 E N -0.393 119.816 120.200 0.015 0.000 2.097 171 E HA -0.348 4.135 4.350 0.221 0.000 0.196 171 E C 2.346 178.868 176.600 -0.130 0.000 1.000 171 E CA 1.690 58.056 56.400 -0.058 0.000 0.804 171 E CB -0.287 29.408 29.700 -0.009 0.000 0.740 171 E HN 0.700 nan 8.360 nan 0.000 0.454 172 Q N -0.327 119.410 119.800 -0.105 0.000 2.046 172 Q HA -0.156 4.316 4.340 0.221 0.000 0.200 172 Q C 2.114 178.031 176.000 -0.138 0.000 0.975 172 Q CA 1.357 57.100 55.803 -0.100 0.000 0.836 172 Q CB -0.190 28.507 28.738 -0.069 0.000 0.896 172 Q HN 0.353 nan 8.270 nan 0.000 0.428 173 A N 0.749 123.461 122.820 -0.180 0.000 1.883 173 A HA -0.248 4.205 4.320 0.221 0.000 0.217 173 A C 2.038 179.480 177.584 -0.237 0.000 1.186 173 A CA 1.823 53.740 52.037 -0.200 0.000 0.624 173 A CB -0.690 18.173 19.000 -0.227 0.000 0.822 173 A HN 0.568 nan 8.150 nan 0.000 0.444 174 M N -0.023 119.362 119.600 -0.358 0.000 2.080 174 M HA -0.115 4.498 4.480 0.221 0.000 0.260 174 M C 1.984 178.159 176.300 -0.209 0.000 1.068 174 M CA 2.612 57.711 55.300 -0.336 0.000 1.109 174 M CB -0.919 31.395 32.600 -0.477 0.000 1.342 174 M HN 0.356 nan 8.290 nan 0.000 0.405 175 T N -0.205 114.236 114.554 -0.189 0.000 2.737 175 T HA -0.105 4.378 4.350 0.221 0.000 0.265 175 T C 1.687 176.321 174.700 -0.111 0.000 1.038 175 T CA 2.098 64.108 62.100 -0.149 0.000 1.144 175 T CB -0.669 68.127 68.868 -0.120 0.000 0.866 175 T HN 0.483 nan 8.240 nan 0.000 0.434 176 T N 1.727 116.221 114.554 -0.100 0.000 2.857 176 T HA 0.013 4.495 4.350 0.221 0.000 0.266 176 T C 2.049 176.714 174.700 -0.059 0.000 1.048 176 T CA 0.855 62.911 62.100 -0.073 0.000 1.139 176 T CB -0.051 68.776 68.868 -0.068 0.000 0.874 176 T HN 0.344 nan 8.240 nan 0.000 0.455 177 R N -0.183 120.278 120.500 -0.066 0.000 2.237 177 R HA 0.254 4.727 4.340 0.221 0.000 0.195 177 R C 1.661 177.958 176.300 -0.005 0.000 0.956 177 R CA 0.342 56.419 56.100 -0.038 0.000 1.029 177 R CB 0.344 30.615 30.300 -0.049 0.000 0.972 177 R HN 0.241 nan 8.270 nan 0.000 0.493 178 V N -0.517 119.393 119.914 -0.007 0.000 3.029 178 V HA -0.018 4.234 4.120 0.221 0.000 0.230 178 V C 1.593 177.721 176.094 0.057 0.000 1.254 178 V CA 0.226 62.566 62.300 0.066 0.000 1.276 178 V CB -0.207 31.683 31.823 0.111 0.000 1.080 178 V HN -0.011 nan 8.190 nan 0.000 0.495 179 L N 0.803 122.010 121.223 -0.027 0.000 1.955 179 L HA -0.159 4.314 4.340 0.221 0.000 0.213 179 L C 2.369 179.201 176.870 -0.064 0.000 1.072 179 L CA 2.125 56.917 54.840 -0.079 0.000 0.755 179 L CB -0.985 40.961 42.059 -0.189 0.000 0.888 179 L HN 0.262 nan 8.230 nan 0.000 0.432 180 K N -0.917 119.440 120.400 -0.072 0.000 2.009 180 K HA -0.160 4.293 4.320 0.221 0.000 0.210 180 K C -0.088 176.495 176.600 -0.029 0.000 1.049 180 K CA 1.762 58.012 56.287 -0.061 0.000 0.929 180 K CB -1.319 31.144 32.500 -0.061 0.000 0.714 180 K HN 0.297 nan 8.250 nan 0.000 0.440 181 P HA -0.164 nan 4.420 nan 0.000 0.217 181 P C 0.839 178.150 177.300 0.018 0.000 1.148 181 P CA 1.260 64.363 63.100 0.004 0.000 0.828 181 P CB 0.099 31.807 31.700 0.013 0.000 0.783 182 L N -1.823 119.424 121.223 0.041 0.000 2.607 182 L HA 0.167 4.639 4.340 0.221 0.000 0.228 182 L C 0.352 177.247 176.870 0.042 0.000 1.123 182 L CA 0.135 55.014 54.840 0.066 0.000 0.890 182 L CB -0.494 41.658 42.059 0.155 0.000 1.103 182 L HN -0.037 nan 8.230 nan 0.000 0.468 183 K N 0.755 121.158 120.400 0.005 0.000 3.125 183 K HA -0.162 4.290 4.320 0.221 0.000 0.268 183 K C -0.260 176.324 176.600 -0.026 0.000 1.078 183 K CA 0.347 56.623 56.287 -0.018 0.000 0.775 183 K CB -1.755 30.742 32.500 -0.004 0.000 1.253 183 K HN 0.283 nan 8.250 nan 0.000 0.486 184 L N 1.074 122.266 121.223 -0.051 0.000 2.449 184 L HA 0.132 4.604 4.340 0.221 0.000 0.255 184 L C 0.715 177.427 176.870 -0.263 0.000 1.167 184 L CA -0.470 54.313 54.840 -0.095 0.000 1.090 184 L CB 0.375 42.408 42.059 -0.044 0.000 1.385 184 L HN 0.111 nan 8.230 nan 0.000 0.411 185 D N -0.482 119.761 120.400 -0.262 0.000 2.363 185 D HA -0.041 4.732 4.640 0.221 0.000 0.226 185 D C 0.706 176.424 176.300 -0.970 0.000 1.020 185 D CA 0.974 54.682 54.000 -0.488 0.000 0.892 185 D CB 0.254 40.862 40.800 -0.320 0.000 0.900 185 D HN 0.527 nan 8.370 nan 0.000 0.531 186 H N -1.364 117.338 119.070 -0.613 0.000 2.549 186 H HA 0.263 4.952 4.556 0.221 0.000 0.253 186 H C -0.569 174.198 175.328 -0.935 0.000 1.170 186 H CA -0.151 55.463 56.048 -0.723 0.000 0.943 186 H CB 0.567 30.192 29.762 -0.229 0.000 1.849 186 H HN -0.233 nan 8.280 nan 0.000 0.603 187 T N 0.854 114.741 114.554 -1.110 0.000 2.786 187 T HA 0.366 4.848 4.350 0.221 0.000 0.283 187 T C -0.992 173.153 174.700 -0.924 0.000 0.992 187 T CA -0.694 60.913 62.100 -0.822 0.000 0.954 187 T CB 0.828 69.345 68.868 -0.586 0.000 0.934 187 T HN 0.274 nan 8.240 nan 0.000 0.440 188 W N 1.539 122.669 121.300 -0.282 0.000 3.029 188 W HA 0.654 5.446 4.660 0.220 0.000 0.339 188 W C 0.332 176.688 176.519 -0.272 0.000 1.198 188 W CA -0.984 56.206 57.345 -0.259 0.000 1.148 188 W CB 0.645 29.973 29.460 -0.221 0.000 1.451 188 W HN 0.401 nan 8.180 nan 0.000 0.564 189 I N 0.784 121.383 120.570 0.047 0.000 3.039 189 I HA 0.079 4.382 4.170 0.221 0.000 0.270 189 I C -0.168 175.930 176.117 -0.031 0.000 1.150 189 I CA 0.358 61.636 61.300 -0.038 0.000 1.448 189 I CB 0.010 37.987 38.000 -0.038 0.000 1.197 189 I HN 0.367 nan 8.210 nan 0.000 0.450 190 N N 0.643 119.339 118.700 -0.007 0.000 2.518 190 N HA 0.310 5.183 4.740 0.221 0.000 0.254 190 N C -0.939 174.447 175.510 -0.206 0.000 0.979 190 N CA -0.334 52.667 53.050 -0.081 0.000 0.930 190 N CB 2.254 40.700 38.487 -0.069 0.000 1.152 190 N HN -0.184 nan 8.380 nan 0.000 0.505 191 V N 3.551 123.272 119.914 -0.321 0.000 2.446 191 V HA 0.181 4.433 4.120 0.221 0.000 0.276 191 V C -1.604 174.167 176.094 -0.540 0.000 1.030 191 V CA -1.194 60.724 62.300 -0.638 0.000 1.033 191 V CB -0.272 31.224 31.823 -0.544 0.000 0.993 191 V HN 0.567 nan 8.190 nan 0.000 0.477 192 P HA 0.195 nan 4.420 nan 0.000 0.272 192 P C 0.821 177.915 177.300 -0.343 0.000 1.223 192 P CA -0.475 62.327 63.100 -0.497 0.000 0.784 192 P CB 0.860 32.210 31.700 -0.583 0.000 0.923 193 K N 1.381 121.653 120.400 -0.215 0.000 2.113 193 K HA -0.178 4.275 4.320 0.221 0.000 0.208 193 K C 1.803 178.328 176.600 -0.126 0.000 1.047 193 K CA 1.914 58.116 56.287 -0.142 0.000 0.928 193 K CB -0.617 31.823 32.500 -0.100 0.000 0.716 193 K HN 0.550 nan 8.250 nan 0.000 0.446 194 A N 1.159 123.898 122.820 -0.135 0.000 1.969 194 A HA -0.139 4.314 4.320 0.221 0.000 0.218 194 A C 1.812 179.363 177.584 -0.053 0.000 1.169 194 A CA 1.300 53.288 52.037 -0.082 0.000 0.635 194 A CB -0.079 18.883 19.000 -0.063 0.000 0.810 194 A HN 0.179 nan 8.150 nan 0.000 0.445 195 E N -0.731 119.400 120.200 -0.114 0.000 2.447 195 E HA -0.039 4.443 4.350 0.221 0.000 0.195 195 E C 1.658 178.248 176.600 -0.017 0.000 1.028 195 E CA 0.356 56.752 56.400 -0.007 0.000 0.876 195 E CB -0.034 29.564 29.700 -0.171 0.000 0.885 195 E HN 0.805 nan 8.360 nan 0.000 0.500 196 E N 1.078 121.222 120.200 -0.094 0.000 2.147 196 E HA -0.243 4.239 4.350 0.221 0.000 0.199 196 E C 1.837 178.404 176.600 -0.054 0.000 1.005 196 E CA 1.289 57.655 56.400 -0.056 0.000 0.810 196 E CB 0.030 29.684 29.700 -0.078 0.000 0.736 196 E HN 0.200 nan 8.360 nan 0.000 0.460 197 A N -0.343 122.399 122.820 -0.129 0.000 2.076 197 A HA -0.201 4.252 4.320 0.221 0.000 0.220 197 A C 1.421 178.843 177.584 -0.271 0.000 1.160 197 A CA 1.794 53.697 52.037 -0.224 0.000 0.653 197 A CB -0.674 18.134 19.000 -0.321 0.000 0.801 197 A HN 0.420 nan 8.150 nan 0.000 0.455 198 H N -3.874 115.214 119.070 0.029 0.000 2.563 198 H HA 0.143 4.831 4.556 0.221 0.000 0.264 198 H C -0.013 175.353 175.328 0.063 0.000 0.957 198 H CA -0.018 56.054 56.048 0.040 0.000 1.173 198 H CB 0.192 29.985 29.762 0.052 0.000 1.420 198 H HN 0.439 nan 8.280 nan 0.000 0.551 199 Y N 2.615 122.891 120.300 -0.039 0.000 2.480 199 Y HA 0.387 5.070 4.550 0.221 0.000 0.341 199 Y C 0.300 176.084 175.900 -0.193 0.000 1.031 199 Y CA -1.760 56.262 58.100 -0.130 0.000 1.295 199 Y CB -0.704 37.636 38.460 -0.199 0.000 1.162 199 Y HN 0.141 nan 8.280 nan 0.000 0.523 200 A N 5.908 128.794 122.820 0.111 0.000 2.296 200 A HA 0.357 4.809 4.320 0.221 0.000 0.264 200 A C -0.927 176.572 177.584 -0.142 0.000 1.097 200 A CA -0.441 51.585 52.037 -0.018 0.000 0.811 200 A CB 0.337 19.293 19.000 -0.074 0.000 1.072 200 A HN 0.881 nan 8.150 nan 0.000 0.495 201 W N -1.078 120.161 121.300 -0.101 0.000 2.512 201 W HA 0.534 5.327 4.660 0.221 0.000 0.335 201 W C 0.599 176.741 176.519 -0.628 0.000 1.088 201 W CA 0.004 57.147 57.345 -0.337 0.000 1.236 201 W CB 1.812 31.012 29.460 -0.433 0.000 1.307 201 W HN 0.918 nan 8.180 nan 0.000 0.567 202 G N 1.240 109.755 108.800 -0.475 0.000 2.410 202 G HA2 0.624 4.717 3.960 0.221 0.000 0.330 202 G HA3 0.624 4.717 3.960 0.221 0.000 0.330 202 G C -2.216 172.277 174.900 -0.679 0.000 1.142 202 G CA -0.473 44.134 45.100 -0.822 0.000 0.902 202 G HN 0.403 nan 8.290 nan 0.000 0.491 203 Y N 0.533 120.761 120.300 -0.121 0.000 2.391 203 Y HA 0.501 5.184 4.550 0.222 0.000 0.341 203 Y C 1.137 177.030 175.900 -0.013 0.000 0.965 203 Y CA -1.056 57.017 58.100 -0.044 0.000 1.067 203 Y CB 2.451 40.886 38.460 -0.043 0.000 1.199 203 Y HN 0.414 nan 8.280 nan 0.000 0.450 204 R N 0.599 121.168 120.500 0.115 0.000 2.084 204 R HA 0.083 4.555 4.340 0.221 0.000 0.209 204 R C 0.161 176.510 176.300 0.081 0.000 1.173 204 R CA 1.052 57.202 56.100 0.084 0.000 1.053 204 R CB 0.214 30.546 30.300 0.054 0.000 0.948 204 R HN 0.804 nan 8.270 nan 0.000 0.460 205 D N -1.834 118.610 120.400 0.074 0.000 2.838 205 D HA 0.152 4.925 4.640 0.221 0.000 0.245 205 D C 1.032 177.369 176.300 0.062 0.000 1.424 205 D CA 0.615 54.646 54.000 0.052 0.000 1.214 205 D CB 0.102 40.921 40.800 0.031 0.000 0.937 205 D HN 0.292 nan 8.370 nan 0.000 0.232 206 G N 0.080 108.913 108.800 0.055 0.000 3.528 206 G HA2 0.074 4.166 3.960 0.221 0.000 0.266 206 G HA3 0.074 4.166 3.960 0.221 0.000 0.266 206 G C 0.315 175.273 174.900 0.096 0.000 1.004 206 G CA -0.150 44.979 45.100 0.047 0.000 0.853 206 G HN -0.100 nan 8.290 nan 0.000 0.501 207 K N 1.340 121.796 120.400 0.094 0.000 2.172 207 K HA 0.606 5.059 4.320 0.221 0.000 0.276 207 K C -0.310 176.276 176.600 -0.025 0.000 1.013 207 K CA -0.417 55.884 56.287 0.024 0.000 0.913 207 K CB 2.201 34.693 32.500 -0.013 0.000 1.055 207 K HN 0.081 nan 8.250 nan 0.000 0.461 208 A N 2.885 125.568 122.820 -0.229 0.000 2.302 208 A HA 0.443 4.896 4.320 0.221 0.000 0.295 208 A C 0.056 177.450 177.584 -0.316 0.000 1.235 208 A CA -0.577 51.111 52.037 -0.580 0.000 0.876 208 A CB -0.034 18.368 19.000 -0.997 0.000 1.133 208 A HN 0.500 nan 8.150 nan 0.000 0.533 209 V N 0.714 120.580 119.914 -0.080 0.000 3.040 209 V HA 0.858 5.110 4.120 0.221 0.000 0.312 209 V C -0.518 175.742 176.094 0.277 0.000 1.115 209 V CA -1.145 61.241 62.300 0.143 0.000 0.998 209 V CB 1.940 33.801 31.823 0.063 0.000 1.042 209 V HN 0.907 nan 8.190 nan 0.000 0.433 210 R N 1.078 121.729 120.500 0.252 0.000 2.867 210 R HA 0.701 5.173 4.340 0.221 0.000 0.268 210 R C -1.173 175.228 176.300 0.169 0.000 1.014 210 R CA -0.868 55.334 56.100 0.172 0.000 0.946 210 R CB 2.566 32.798 30.300 -0.113 0.000 1.208 210 R HN 0.736 nan 8.270 nan 0.000 0.477 211 V N 1.573 121.595 119.914 0.180 0.000 2.740 211 V HA 0.074 4.327 4.120 0.221 0.000 0.303 211 V C -0.139 176.034 176.094 0.132 0.000 1.054 211 V CA 0.616 63.010 62.300 0.157 0.000 1.106 211 V CB 1.430 33.364 31.823 0.184 0.000 0.957 211 V HN 0.742 nan 8.190 nan 0.000 0.486 212 S N 6.655 122.428 115.700 0.120 0.000 2.617 212 S HA 0.587 5.190 4.470 0.221 0.000 0.283 212 S C -2.430 172.245 174.600 0.125 0.000 1.189 212 S CA -0.792 57.468 58.200 0.099 0.000 1.036 212 S CB 1.405 64.648 63.200 0.072 0.000 1.014 212 S HN 0.820 nan 8.310 nan 0.000 0.522 213 P HA 0.466 nan 4.420 nan 0.000 0.268 213 P C -0.240 177.108 177.300 0.079 0.000 1.205 213 P CA -0.140 62.999 63.100 0.065 0.000 0.771 213 P CB 0.430 32.147 31.700 0.029 0.000 0.858 214 G N 0.914 109.757 108.800 0.072 0.000 2.677 214 G HA2 0.497 4.589 3.960 0.221 0.000 0.291 214 G HA3 0.497 4.589 3.960 0.221 0.000 0.291 214 G C -1.460 173.440 174.900 -0.000 0.000 1.435 214 G CA -0.809 44.337 45.100 0.077 0.000 0.826 214 G HN 0.415 nan 8.290 nan 0.000 0.491 215 M N 0.953 120.548 119.600 -0.009 0.000 2.246 215 M HA 0.397 5.010 4.480 0.221 0.000 0.350 215 M C 0.486 176.740 176.300 -0.076 0.000 1.406 215 M CA -0.131 55.143 55.300 -0.043 0.000 1.089 215 M CB -0.172 32.408 32.600 -0.032 0.000 1.782 215 M HN 0.595 nan 8.290 nan 0.000 0.457 216 L N 3.676 124.815 121.223 -0.140 0.000 4.089 216 L HA -0.284 4.188 4.340 0.221 0.000 0.408 216 L C 0.875 177.526 176.870 -0.366 0.000 1.184 216 L CA 1.338 56.047 54.840 -0.219 0.000 0.947 216 L CB -2.536 39.453 42.059 -0.116 0.000 2.066 216 L HN 0.902 nan 8.230 nan 0.000 0.851 217 D N -1.022 119.118 120.400 -0.432 0.000 2.097 217 D HA -0.097 4.675 4.640 0.221 0.000 0.197 217 D C 1.960 177.837 176.300 -0.705 0.000 0.984 217 D CA 1.504 54.996 54.000 -0.847 0.000 0.826 217 D CB -0.286 40.210 40.800 -0.507 0.000 0.973 217 D HN 0.424 nan 8.370 nan 0.000 0.460 218 A N 0.404 122.974 122.820 -0.416 0.000 1.917 218 A HA -0.273 4.180 4.320 0.221 0.000 0.219 218 A C 2.237 179.644 177.584 -0.296 0.000 1.182 218 A CA 2.254 54.124 52.037 -0.278 0.000 0.633 218 A CB -0.808 18.096 19.000 -0.160 0.000 0.819 218 A HN 0.258 nan 8.150 nan 0.000 0.448 219 Q N -1.066 118.427 119.800 -0.512 0.000 2.245 219 Q HA 0.253 4.726 4.340 0.221 0.000 0.201 219 Q C 1.975 177.868 176.000 -0.180 0.000 0.955 219 Q CA 1.571 57.094 55.803 -0.465 0.000 0.870 219 Q CB -0.231 28.144 28.738 -0.605 0.000 0.945 219 Q HN 0.671 nan 8.270 nan 0.000 0.461 220 A N -1.047 121.639 122.820 -0.223 0.000 2.070 220 A HA 0.149 4.602 4.320 0.221 0.000 0.202 220 A C 0.682 178.308 177.584 0.070 0.000 1.277 220 A CA 0.444 52.450 52.037 -0.050 0.000 0.872 220 A CB 0.229 19.244 19.000 0.025 0.000 0.933 220 A HN 0.474 nan 8.150 nan 0.000 0.475 221 Y N -4.396 115.903 120.300 -0.001 0.000 2.991 221 Y HA 0.426 5.108 4.550 0.221 0.000 0.289 221 Y C 0.989 176.883 175.900 -0.011 0.000 1.008 221 Y CA -0.381 57.728 58.100 0.014 0.000 1.266 221 Y CB -0.433 38.047 38.460 0.034 0.000 1.401 221 Y HN 0.001 nan 8.280 nan 0.000 0.587 222 G N 1.067 109.780 108.800 -0.145 0.000 3.233 222 G HA2 0.347 4.439 3.960 0.221 0.000 0.227 222 G HA3 0.347 4.439 3.960 0.221 0.000 0.227 222 G C -0.199 174.642 174.900 -0.098 0.000 1.175 222 G CA 0.121 45.166 45.100 -0.092 0.000 0.781 222 G HN 0.108 nan 8.290 nan 0.000 0.542 223 V N 0.386 120.225 119.914 -0.125 0.000 2.649 223 V HA 0.413 4.666 4.120 0.221 0.000 0.292 223 V C -0.147 175.834 176.094 -0.188 0.000 1.055 223 V CA -0.321 61.844 62.300 -0.224 0.000 1.023 223 V CB 1.496 33.066 31.823 -0.421 0.000 0.992 223 V HN 0.092 nan 8.190 nan 0.000 0.480 224 K N 2.000 122.280 120.400 -0.200 0.000 2.324 224 K HA 0.793 5.246 4.320 0.221 0.000 0.253 224 K C -0.369 176.149 176.600 -0.137 0.000 0.932 224 K CA -0.289 55.884 56.287 -0.190 0.000 0.799 224 K CB 2.092 34.408 32.500 -0.307 0.000 1.154 224 K HN 0.848 nan 8.250 nan 0.000 0.425 225 T N 0.553 115.069 114.554 -0.064 0.000 2.661 225 T HA 0.451 4.933 4.350 0.221 0.000 0.305 225 T C -1.733 173.035 174.700 0.114 0.000 1.441 225 T CA -0.808 61.276 62.100 -0.026 0.000 0.999 225 T CB 0.672 69.487 68.868 -0.087 0.000 1.650 225 T HN 0.742 nan 8.240 nan 0.000 0.489 226 N N -0.201 118.555 118.700 0.095 0.000 2.525 226 N HA 0.484 5.357 4.740 0.221 0.000 0.288 226 N C 0.758 176.341 175.510 0.122 0.000 1.242 226 N CA -0.578 52.561 53.050 0.149 0.000 0.905 226 N CB 0.627 39.137 38.487 0.038 0.000 1.258 226 N HN 0.268 nan 8.380 nan 0.000 0.551 227 V N -0.080 119.902 119.914 0.113 0.000 2.809 227 V HA -0.148 4.105 4.120 0.221 0.000 0.256 227 V C 1.821 177.983 176.094 0.113 0.000 1.080 227 V CA 1.662 64.035 62.300 0.122 0.000 1.102 227 V CB -0.846 31.067 31.823 0.150 0.000 0.705 227 V HN 0.643 nan 8.190 nan 0.000 0.475 228 Q N -0.751 119.000 119.800 -0.082 0.000 2.049 228 Q HA -0.189 4.283 4.340 0.221 0.000 0.198 228 Q C 1.928 177.976 176.000 0.081 0.000 0.971 228 Q CA 1.821 57.564 55.803 -0.100 0.000 0.833 228 Q CB -0.252 28.316 28.738 -0.283 0.000 0.896 228 Q HN 0.541 nan 8.270 nan 0.000 0.434 229 D N 0.367 120.797 120.400 0.050 0.000 2.117 229 D HA -0.110 4.663 4.640 0.221 0.000 0.197 229 D C 1.863 178.276 176.300 0.189 0.000 0.987 229 D CA 1.015 55.069 54.000 0.091 0.000 0.829 229 D CB -0.028 40.785 40.800 0.022 0.000 0.961 229 D HN 0.102 nan 8.370 nan 0.000 0.460 230 M N 0.371 120.090 119.600 0.199 0.000 2.159 230 M HA -0.061 4.551 4.480 0.221 0.000 0.263 230 M C 2.206 178.666 176.300 0.266 0.000 1.063 230 M CA 0.822 56.290 55.300 0.280 0.000 1.110 230 M CB -0.938 31.807 32.600 0.241 0.000 1.374 230 M HN -0.003 nan 8.290 nan 0.000 0.411 231 A N 0.403 123.360 122.820 0.228 0.000 1.902 231 A HA -0.204 4.249 4.320 0.221 0.000 0.217 231 A C 1.972 179.613 177.584 0.095 0.000 1.181 231 A CA 2.200 54.337 52.037 0.167 0.000 0.623 231 A CB -1.070 18.078 19.000 0.247 0.000 0.818 231 A HN 0.571 nan 8.150 nan 0.000 0.443 232 N N -1.368 117.415 118.700 0.138 0.000 2.188 232 N HA -0.149 4.724 4.740 0.221 0.000 0.184 232 N C 1.557 177.137 175.510 0.117 0.000 1.018 232 N CA 1.290 54.398 53.050 0.097 0.000 0.858 232 N CB -0.223 38.328 38.487 0.107 0.000 0.989 232 N HN 0.768 nan 8.380 nan 0.000 0.426 233 W N 1.110 122.406 121.300 -0.007 0.000 2.355 233 W HA -0.149 4.642 4.660 0.218 0.000 0.309 233 W C 1.337 177.780 176.519 -0.128 0.000 1.206 233 W CA 0.934 58.258 57.345 -0.034 0.000 1.284 233 W CB -0.268 29.211 29.460 0.030 0.000 1.145 233 W HN -0.118 nan 8.180 nan 0.000 0.502 234 V N 1.742 121.554 119.914 -0.170 0.000 2.343 234 V HA -0.358 3.895 4.120 0.221 0.000 0.247 234 V C 2.475 178.176 176.094 -0.656 0.000 1.051 234 V CA 2.205 64.196 62.300 -0.515 0.000 1.036 234 V CB -0.782 30.881 31.823 -0.267 0.000 0.654 234 V HN 0.192 nan 8.190 nan 0.000 0.451 235 M N -0.385 118.998 119.600 -0.361 0.000 2.117 235 M HA -0.174 4.438 4.480 0.221 0.000 0.262 235 M C 2.308 178.399 176.300 -0.349 0.000 1.065 235 M CA 2.179 57.292 55.300 -0.312 0.000 1.114 235 M CB -0.494 32.005 32.600 -0.168 0.000 1.361 235 M HN 0.404 nan 8.290 nan 0.000 0.408 236 A N 0.183 122.806 122.820 -0.327 0.000 1.969 236 A HA -0.133 4.320 4.320 0.221 0.000 0.218 236 A C 1.807 179.128 177.584 -0.438 0.000 1.169 236 A CA 1.532 53.384 52.037 -0.310 0.000 0.635 236 A CB -0.707 18.165 19.000 -0.214 0.000 0.810 236 A HN 0.546 nan 8.150 nan 0.000 0.445 237 N N -1.071 117.222 118.700 -0.678 0.000 2.376 237 N HA -0.028 4.844 4.740 0.221 0.000 0.177 237 N C 1.776 176.890 175.510 -0.661 0.000 1.024 237 N CA 1.267 53.881 53.050 -0.728 0.000 0.893 237 N CB -0.137 37.775 38.487 -0.959 0.000 0.980 237 N HN 0.673 nan 8.380 nan 0.000 0.439 238 M N 0.578 119.690 119.600 -0.813 0.000 2.200 238 M HA 0.044 4.657 4.480 0.221 0.000 0.265 238 M C 0.157 176.287 176.300 -0.284 0.000 1.066 238 M CA 1.175 56.142 55.300 -0.554 0.000 1.127 238 M CB 0.336 32.548 32.600 -0.646 0.000 1.379 238 M HN -0.065 nan 8.290 nan 0.000 0.420 239 A N 0.960 123.615 122.820 -0.275 0.000 3.082 239 A HA 0.466 4.919 4.320 0.221 0.000 0.328 239 A C -2.231 175.253 177.584 -0.166 0.000 1.089 239 A CA -1.109 50.819 52.037 -0.182 0.000 0.802 239 A CB 0.062 18.970 19.000 -0.153 0.000 1.138 239 A HN 0.318 nan 8.150 nan 0.000 0.474 240 P HA -0.127 nan 4.420 nan 0.000 0.231 240 P C 0.605 177.850 177.300 -0.092 0.000 1.158 240 P CA 1.029 64.051 63.100 -0.130 0.000 0.763 240 P CB 0.388 32.017 31.700 -0.119 0.000 0.805 241 E N 0.690 120.838 120.200 -0.086 0.000 2.072 241 E HA -0.129 4.354 4.350 0.221 0.000 0.191 241 E C 1.397 177.961 176.600 -0.060 0.000 0.985 241 E CA 0.990 57.350 56.400 -0.066 0.000 0.801 241 E CB -0.918 28.744 29.700 -0.063 0.000 0.750 241 E HN 0.267 nan 8.360 nan 0.000 0.452 242 N N 0.570 119.228 118.700 -0.070 0.000 2.567 242 N HA -0.015 4.858 4.740 0.221 0.000 0.195 242 N C -0.723 174.754 175.510 -0.055 0.000 1.242 242 N CA 0.252 53.265 53.050 -0.062 0.000 0.884 242 N CB 0.282 38.726 38.487 -0.071 0.000 1.007 242 N HN -0.012 nan 8.380 nan 0.000 0.450 243 V N 1.105 120.987 119.914 -0.055 0.000 2.333 243 V HA 0.315 4.567 4.120 0.221 0.000 0.274 243 V C 1.278 177.355 176.094 -0.028 0.000 1.028 243 V CA -0.575 61.700 62.300 -0.041 0.000 0.851 243 V CB 0.949 32.744 31.823 -0.047 0.000 1.000 243 V HN 0.150 nan 8.190 nan 0.000 0.456 244 A N 3.450 126.258 122.820 -0.021 0.000 1.902 244 A HA -0.098 4.355 4.320 0.221 0.000 0.217 244 A C 1.132 178.709 177.584 -0.012 0.000 1.181 244 A CA 1.014 53.041 52.037 -0.017 0.000 0.623 244 A CB -0.220 18.771 19.000 -0.014 0.000 0.818 244 A HN 0.757 nan 8.150 nan 0.000 0.443 245 D N -0.075 120.321 120.400 -0.007 0.000 2.401 245 D HA 0.370 5.143 4.640 0.221 0.000 0.254 245 D C 1.335 177.634 176.300 -0.002 0.000 1.192 245 D CA 0.578 54.577 54.000 -0.002 0.000 0.885 245 D CB 1.351 42.154 40.800 0.004 0.000 1.147 245 D HN 0.260 nan 8.370 nan 0.000 0.478 246 A N 3.075 125.894 122.820 -0.002 0.000 1.883 246 A HA -0.218 4.234 4.320 0.221 0.000 0.217 246 A C 2.185 179.772 177.584 0.004 0.000 1.186 246 A CA 2.116 54.152 52.037 -0.001 0.000 0.624 246 A CB -0.366 18.633 19.000 -0.002 0.000 0.822 246 A HN 0.621 nan 8.150 nan 0.000 0.444 247 S N -0.756 114.949 115.700 0.009 0.000 2.395 247 S HA -0.051 4.552 4.470 0.221 0.000 0.225 247 S C 1.818 176.433 174.600 0.025 0.000 1.027 247 S CA 1.139 59.349 58.200 0.016 0.000 0.965 247 S CB -0.551 62.658 63.200 0.015 0.000 0.812 247 S HN 0.327 nan 8.310 nan 0.000 0.482 248 L N 2.518 123.755 121.223 0.024 0.000 1.994 248 L HA 0.016 4.488 4.340 0.221 0.000 0.208 248 L C 2.524 179.409 176.870 0.025 0.000 1.071 248 L CA 2.090 56.952 54.840 0.037 0.000 0.745 248 L CB -1.100 40.982 42.059 0.038 0.000 0.892 248 L HN 0.423 nan 8.230 nan 0.000 0.431 249 K N -0.995 119.409 120.400 0.006 0.000 2.059 249 K HA -0.315 4.138 4.320 0.221 0.000 0.212 249 K C 2.211 178.807 176.600 -0.005 0.000 1.050 249 K CA 2.191 58.471 56.287 -0.012 0.000 0.927 249 K CB -0.257 32.234 32.500 -0.015 0.000 0.714 249 K HN 0.385 nan 8.250 nan 0.000 0.447 250 Q N -0.063 119.742 119.800 0.009 0.000 2.245 250 Q HA 0.011 4.483 4.340 0.221 0.000 0.201 250 Q C 1.802 177.827 176.000 0.041 0.000 0.955 250 Q CA 1.764 57.578 55.803 0.018 0.000 0.870 250 Q CB -0.364 28.386 28.738 0.020 0.000 0.945 250 Q HN 0.465 nan 8.270 nan 0.000 0.461 251 G N 0.288 109.118 108.800 0.051 0.000 2.422 251 G HA2 -0.162 3.931 3.960 0.221 0.000 0.218 251 G HA3 -0.162 3.931 3.960 0.221 0.000 0.218 251 G C 1.381 176.340 174.900 0.098 0.000 1.140 251 G CA 0.759 45.908 45.100 0.083 0.000 0.775 251 G HN 0.416 nan 8.290 nan 0.000 0.545 252 I N 1.073 121.676 120.570 0.055 0.000 2.353 252 I HA -0.063 4.240 4.170 0.221 0.000 0.248 252 I C 3.210 179.344 176.117 0.028 0.000 1.119 252 I CA 0.775 62.090 61.300 0.026 0.000 1.417 252 I CB -0.074 37.886 38.000 -0.066 0.000 1.078 252 I HN 0.226 nan 8.210 nan 0.000 0.421 253 A N 0.924 123.754 122.820 0.017 0.000 1.898 253 A HA -0.133 4.319 4.320 0.221 0.000 0.216 253 A C 2.269 179.881 177.584 0.048 0.000 1.181 253 A CA 1.315 53.356 52.037 0.008 0.000 0.620 253 A CB -0.770 18.227 19.000 -0.005 0.000 0.819 253 A HN 0.366 nan 8.150 nan 0.000 0.442 254 L N -0.901 120.378 121.223 0.093 0.000 2.141 254 L HA -0.145 4.328 4.340 0.221 0.000 0.209 254 L C 2.994 180.019 176.870 0.258 0.000 1.094 254 L CA 0.893 55.834 54.840 0.167 0.000 0.763 254 L CB -0.426 41.734 42.059 0.167 0.000 0.908 254 L HN 0.439 nan 8.230 nan 0.000 0.437 255 A N -0.898 122.063 122.820 0.234 0.000 1.968 255 A HA -0.181 4.272 4.320 0.221 0.000 0.217 255 A C 2.088 179.883 177.584 0.352 0.000 1.169 255 A CA 1.100 53.328 52.037 0.318 0.000 0.638 255 A CB -0.233 18.990 19.000 0.373 0.000 0.812 255 A HN 0.439 nan 8.150 nan 0.000 0.446 256 Q N 0.023 119.947 119.800 0.205 0.000 2.280 256 Q HA 0.192 4.664 4.340 0.221 0.000 0.201 256 Q C -0.230 175.792 176.000 0.038 0.000 0.890 256 Q CA -0.310 55.549 55.803 0.094 0.000 0.947 256 Q CB 0.302 29.012 28.738 -0.047 0.000 1.081 256 Q HN 0.531 nan 8.270 nan 0.000 0.502 257 S N 0.443 116.169 115.700 0.044 0.000 2.617 257 S HA 0.347 4.949 4.470 0.221 0.000 0.269 257 S C -0.152 174.321 174.600 -0.212 0.000 1.292 257 S CA -0.439 57.658 58.200 -0.171 0.000 1.010 257 S CB 0.771 63.782 63.200 -0.314 0.000 0.944 257 S HN 0.226 nan 8.310 nan 0.000 0.536 258 R N 1.211 121.525 120.500 -0.311 0.000 2.215 258 R HA 0.287 4.760 4.340 0.221 0.000 0.337 258 R C -0.486 175.644 176.300 -0.283 0.000 1.010 258 R CA -0.204 55.818 56.100 -0.130 0.000 0.871 258 R CB 0.374 30.627 30.300 -0.080 0.000 1.134 258 R HN 0.673 nan 8.270 nan 0.000 0.477 259 Y N 0.518 120.816 120.300 -0.004 0.000 2.436 259 Y HA 0.134 4.822 4.550 0.231 0.000 0.288 259 Y C 0.128 175.756 175.900 -0.453 0.000 1.112 259 Y CA 0.347 58.279 58.100 -0.280 0.000 1.220 259 Y CB 0.506 38.779 38.460 -0.313 0.000 1.073 259 Y HN 0.446 nan 8.280 nan 0.000 0.552 260 W N -0.424 121.031 121.300 0.258 0.000 3.127 260 W HA 0.550 5.334 4.660 0.207 0.000 0.330 260 W C -0.647 175.947 176.519 0.124 0.000 1.187 260 W CA -1.269 56.176 57.345 0.167 0.000 1.198 260 W CB 1.075 30.614 29.460 0.131 0.000 1.408 260 W HN -0.509 nan 8.180 nan 0.000 0.529 261 R N 2.310 122.972 120.500 0.270 0.000 2.338 261 R HA 0.693 5.166 4.340 0.221 0.000 0.317 261 R C -1.298 174.974 176.300 -0.047 0.000 0.968 261 R CA -0.570 55.478 56.100 -0.087 0.000 0.849 261 R CB 0.584 30.781 30.300 -0.171 0.000 1.128 261 R HN 0.616 nan 8.270 nan 0.000 0.448 262 I N 5.610 126.103 120.570 -0.128 0.000 2.595 262 I HA 0.326 4.628 4.170 0.221 0.000 0.275 262 I C 0.819 176.873 176.117 -0.105 0.000 1.092 262 I CA -0.057 61.200 61.300 -0.071 0.000 1.145 262 I CB 1.609 39.600 38.000 -0.015 0.000 1.276 262 I HN 1.017 nan 8.210 nan 0.000 0.497 263 G N 4.403 113.141 108.800 -0.105 0.000 2.557 263 G HA2 -0.346 3.746 3.960 0.221 0.000 0.292 263 G HA3 -0.346 3.746 3.960 0.221 0.000 0.292 263 G C 0.793 175.615 174.900 -0.131 0.000 1.162 263 G CA 0.513 45.560 45.100 -0.089 0.000 0.964 263 G HN 0.734 nan 8.290 nan 0.000 0.541 264 S N 0.240 115.884 115.700 -0.094 0.000 2.557 264 S HA 0.523 5.126 4.470 0.221 0.000 0.223 264 S C 0.764 175.332 174.600 -0.053 0.000 0.969 264 S CA 1.021 59.181 58.200 -0.068 0.000 0.927 264 S CB -0.085 63.105 63.200 -0.017 0.000 0.806 264 S HN 1.357 nan 8.310 nan 0.000 0.489 265 M N -0.081 119.453 119.600 -0.110 0.000 2.578 265 M HA 0.772 5.385 4.480 0.221 0.000 0.321 265 M C -1.842 174.358 176.300 -0.167 0.000 1.182 265 M CA -0.814 54.497 55.300 0.017 0.000 0.965 265 M CB 1.188 33.861 32.600 0.121 0.000 1.694 265 M HN -0.006 nan 8.290 nan 0.000 0.461 266 Y N 0.282 120.690 120.300 0.180 0.000 2.446 266 Y HA 0.556 5.237 4.550 0.219 0.000 0.345 266 Y C -0.664 175.389 175.900 0.256 0.000 0.984 266 Y CA -0.645 57.574 58.100 0.198 0.000 1.058 266 Y CB 1.975 40.521 38.460 0.144 0.000 1.220 266 Y HN 0.682 nan 8.280 nan 0.000 0.455 267 Q N 1.525 121.593 119.800 0.446 0.000 2.278 267 Q HA 0.634 5.106 4.340 0.221 0.000 0.257 267 Q C -0.093 176.184 176.000 0.463 0.000 0.928 267 Q CA -0.230 55.836 55.803 0.437 0.000 0.932 267 Q CB 1.340 30.349 28.738 0.451 0.000 1.221 267 Q HN 0.911 nan 8.270 nan 0.000 0.434 268 G N 2.603 111.651 108.800 0.414 0.000 2.857 268 G HA2 0.535 4.628 3.960 0.221 0.000 0.217 268 G HA3 0.535 4.628 3.960 0.221 0.000 0.217 268 G C -1.046 174.019 174.900 0.276 0.000 1.357 268 G CA -0.849 44.513 45.100 0.437 0.000 1.033 268 G HN 0.579 nan 8.290 nan 0.000 0.571 269 L N 1.087 122.446 121.223 0.227 0.000 2.287 269 L HA 0.494 4.967 4.340 0.221 0.000 0.280 269 L C 1.290 178.203 176.870 0.072 0.000 1.055 269 L CA 0.301 55.154 54.840 0.022 0.000 0.863 269 L CB 0.552 42.605 42.059 -0.009 0.000 1.245 269 L HN 1.050 nan 8.230 nan 0.000 0.432 270 G N 1.857 110.675 108.800 0.029 0.000 3.329 270 G HA2 -0.291 3.801 3.960 0.221 0.000 0.220 270 G HA3 -0.291 3.801 3.960 0.221 0.000 0.220 270 G C -0.053 174.886 174.900 0.065 0.000 1.358 270 G CA -0.263 44.838 45.100 0.002 0.000 0.856 270 G HN 0.503 nan 8.290 nan 0.000 0.551 271 W N 2.385 123.801 121.300 0.193 0.000 2.158 271 W HA 0.589 5.382 4.660 0.222 0.000 0.339 271 W C 0.760 177.411 176.519 0.221 0.000 1.294 271 W CA -0.191 57.264 57.345 0.183 0.000 1.231 271 W CB 0.439 29.978 29.460 0.132 0.000 1.143 271 W HN 0.306 nan 8.180 nan 0.000 0.571 272 E N 1.870 122.398 120.200 0.546 0.000 2.238 272 E HA 0.598 5.081 4.350 0.221 0.000 0.267 272 E C -0.848 176.041 176.600 0.482 0.000 0.887 272 E CA -1.107 55.582 56.400 0.482 0.000 0.769 272 E CB 1.812 31.783 29.700 0.451 0.000 1.187 272 E HN 0.223 nan 8.360 nan 0.000 0.416 273 M N 2.283 122.124 119.600 0.402 0.000 2.550 273 M HA 0.451 5.063 4.480 0.221 0.000 0.292 273 M C -1.581 174.939 176.300 0.366 0.000 1.221 273 M CA -0.557 54.928 55.300 0.309 0.000 0.873 273 M CB 1.912 34.627 32.600 0.191 0.000 1.727 273 M HN 0.192 nan 8.290 nan 0.000 0.459 274 L N 1.149 122.558 121.223 0.311 0.000 2.354 274 L HA 0.559 5.032 4.340 0.221 0.000 0.264 274 L C -0.600 176.435 176.870 0.275 0.000 1.008 274 L CA -0.637 54.380 54.840 0.295 0.000 0.819 274 L CB 2.103 44.264 42.059 0.169 0.000 1.339 274 L HN 0.794 nan 8.230 nan 0.000 0.420 275 N N 1.011 119.861 118.700 0.249 0.000 2.518 275 N HA 0.130 5.002 4.740 0.221 0.000 0.266 275 N C -0.942 174.718 175.510 0.251 0.000 1.196 275 N CA -0.193 52.970 53.050 0.189 0.000 0.947 275 N CB 1.330 39.899 38.487 0.136 0.000 1.098 275 N HN 0.474 nan 8.380 nan 0.000 0.450 276 W N 4.557 125.894 121.300 0.063 0.000 2.529 276 W HA 0.381 5.174 4.660 0.220 0.000 0.321 276 W C -2.428 174.118 176.519 0.046 0.000 1.047 276 W CA -1.738 55.653 57.345 0.076 0.000 1.216 276 W CB 1.160 30.678 29.460 0.098 0.000 1.357 276 W HN 0.425 nan 8.180 nan 0.000 0.489 277 P HA 0.299 nan 4.420 nan 0.000 0.277 277 P C -1.419 175.583 177.300 -0.497 0.000 1.240 277 P CA -0.200 62.170 63.100 -1.217 0.000 0.798 277 P CB 2.591 33.626 31.700 -1.109 0.000 0.979 278 V N 1.089 120.746 119.914 -0.428 0.000 2.841 278 V HA 0.261 4.514 4.120 0.221 0.000 0.310 278 V C -0.445 175.586 176.094 -0.106 0.000 1.090 278 V CA -0.826 61.386 62.300 -0.147 0.000 0.930 278 V CB 2.132 33.937 31.823 -0.030 0.000 1.014 278 V HN 0.565 nan 8.190 nan 0.000 0.425 279 E N 3.355 123.470 120.200 -0.142 0.000 2.313 279 E HA 0.466 4.949 4.350 0.221 0.000 0.276 279 E C 1.145 177.515 176.600 -0.384 0.000 1.031 279 E CA 0.413 56.706 56.400 -0.178 0.000 0.857 279 E CB 1.760 31.368 29.700 -0.153 0.000 1.040 279 E HN 0.897 nan 8.360 nan 0.000 0.408 280 A N 4.481 126.855 122.820 -0.744 0.000 1.881 280 A HA -0.340 4.113 4.320 0.221 0.000 0.219 280 A C 1.919 179.170 177.584 -0.555 0.000 1.215 280 A CA 2.251 53.602 52.037 -1.143 0.000 0.648 280 A CB -0.704 17.651 19.000 -1.075 0.000 0.832 280 A HN 0.868 nan 8.150 nan 0.000 0.455 281 N N -0.926 117.562 118.700 -0.353 0.000 2.132 281 N HA -0.178 4.695 4.740 0.221 0.000 0.191 281 N C 1.623 177.017 175.510 -0.192 0.000 1.015 281 N CA 2.148 55.065 53.050 -0.221 0.000 0.864 281 N CB -0.204 38.191 38.487 -0.154 0.000 1.006 281 N HN 0.563 nan 8.380 nan 0.000 0.430 282 T N 0.399 114.829 114.554 -0.208 0.000 2.737 282 T HA -0.056 4.426 4.350 0.221 0.000 0.265 282 T C 2.124 176.728 174.700 -0.161 0.000 1.038 282 T CA 1.256 63.260 62.100 -0.159 0.000 1.144 282 T CB -0.332 68.450 68.868 -0.143 0.000 0.866 282 T HN 0.044 nan 8.240 nan 0.000 0.434 283 V N 2.431 122.196 119.914 -0.248 0.000 2.307 283 V HA -0.150 4.103 4.120 0.221 0.000 0.245 283 V C 2.910 178.935 176.094 -0.115 0.000 1.045 283 V CA 1.666 63.832 62.300 -0.223 0.000 1.024 283 V CB -1.137 30.403 31.823 -0.471 0.000 0.651 283 V HN 0.491 nan 8.190 nan 0.000 0.449 284 V N -1.156 118.653 119.914 -0.175 0.000 2.343 284 V HA -0.247 4.006 4.120 0.221 0.000 0.247 284 V C 2.192 178.229 176.094 -0.095 0.000 1.051 284 V CA 2.175 64.394 62.300 -0.135 0.000 1.036 284 V CB -0.949 30.770 31.823 -0.173 0.000 0.654 284 V HN 0.540 nan 8.190 nan 0.000 0.451 285 E N 1.213 121.355 120.200 -0.096 0.000 2.106 285 E HA -0.031 4.452 4.350 0.221 0.000 0.192 285 E C 2.298 178.867 176.600 -0.051 0.000 0.984 285 E CA 1.126 57.484 56.400 -0.071 0.000 0.806 285 E CB -0.547 29.110 29.700 -0.072 0.000 0.750 285 E HN 0.708 nan 8.360 nan 0.000 0.458 286 G N -0.167 108.610 108.800 -0.039 0.000 2.471 286 G HA2 -0.208 3.885 3.960 0.221 0.000 0.219 286 G HA3 -0.208 3.885 3.960 0.221 0.000 0.219 286 G C 1.600 176.497 174.900 -0.005 0.000 1.125 286 G CA 0.582 45.676 45.100 -0.009 0.000 0.775 286 G HN 0.139 nan 8.290 nan 0.000 0.548 287 S N -0.143 115.551 115.700 -0.010 0.000 2.428 287 S HA -0.006 4.596 4.470 0.221 0.000 0.230 287 S C 0.946 175.505 174.600 -0.069 0.000 1.014 287 S CA 0.137 58.316 58.200 -0.034 0.000 0.957 287 S CB -0.130 63.038 63.200 -0.054 0.000 0.784 287 S HN 0.564 nan 8.310 nan 0.000 0.499 288 D N 0.823 121.186 120.400 -0.061 0.000 2.455 288 D HA 0.080 4.853 4.640 0.221 0.000 0.241 288 D C 1.280 177.541 176.300 -0.065 0.000 1.138 288 D CA 0.389 54.353 54.000 -0.060 0.000 0.877 288 D CB 0.948 41.720 40.800 -0.048 0.000 1.187 288 D HN 0.145 nan 8.370 nan 0.000 0.451 289 S N 3.662 119.323 115.700 -0.065 0.000 2.402 289 S HA -0.309 4.293 4.470 0.221 0.000 0.233 289 S C 1.789 176.360 174.600 -0.049 0.000 1.030 289 S CA 1.147 59.307 58.200 -0.066 0.000 1.003 289 S CB -0.322 62.848 63.200 -0.050 0.000 0.813 289 S HN 0.667 nan 8.310 nan 0.000 0.477 290 K N 0.866 121.244 120.400 -0.037 0.000 2.152 290 K HA -0.082 4.370 4.320 0.221 0.000 0.206 290 K C 2.031 178.614 176.600 -0.029 0.000 1.048 290 K CA 1.642 57.914 56.287 -0.025 0.000 0.933 290 K CB -0.197 32.290 32.500 -0.022 0.000 0.721 290 K HN 0.414 nan 8.250 nan 0.000 0.447 291 V N -0.981 118.909 119.914 -0.040 0.000 2.908 291 V HA 0.204 4.457 4.120 0.221 0.000 0.240 291 V C 1.996 178.057 176.094 -0.055 0.000 1.117 291 V CA 1.070 63.345 62.300 -0.041 0.000 1.133 291 V CB 0.211 32.011 31.823 -0.037 0.000 0.857 291 V HN 0.281 nan 8.190 nan 0.000 0.478 292 A N 0.527 123.300 122.820 -0.078 0.000 1.908 292 A HA -0.125 4.328 4.320 0.221 0.000 0.218 292 A C 1.936 179.432 177.584 -0.147 0.000 1.181 292 A CA 2.392 54.349 52.037 -0.133 0.000 0.627 292 A CB -0.639 18.251 19.000 -0.183 0.000 0.818 292 A HN 0.540 nan 8.150 nan 0.000 0.445 293 L N -1.001 120.165 121.223 -0.096 0.000 2.592 293 L HA 0.337 4.810 4.340 0.221 0.000 0.227 293 L C 1.240 178.112 176.870 0.004 0.000 1.127 293 L CA 0.426 55.243 54.840 -0.038 0.000 0.884 293 L CB -0.728 41.319 42.059 -0.021 0.000 1.065 293 L HN 0.352 nan 8.230 nan 0.000 0.457 294 A N 0.680 123.491 122.820 -0.014 0.000 2.340 294 A HA 0.596 5.049 4.320 0.221 0.000 0.268 294 A C -2.269 175.294 177.584 -0.034 0.000 1.100 294 A CA -1.071 50.962 52.037 -0.006 0.000 0.803 294 A CB -0.259 18.730 19.000 -0.019 0.000 1.043 294 A HN -0.006 nan 8.150 nan 0.000 0.488 295 P HA 0.370 nan 4.420 nan 0.000 0.282 295 P C -1.085 176.066 177.300 -0.248 0.000 1.274 295 P CA 0.121 63.101 63.100 -0.201 0.000 0.770 295 P CB 0.798 32.332 31.700 -0.278 0.000 0.867 296 L N 5.300 126.368 121.223 -0.258 0.000 2.388 296 L HA 0.502 4.975 4.340 0.221 0.000 0.264 296 L C -2.365 174.352 176.870 -0.254 0.000 0.998 296 L CA -2.346 52.368 54.840 -0.211 0.000 0.817 296 L CB 2.721 44.707 42.059 -0.122 0.000 1.338 296 L HN 0.169 nan 8.230 nan 0.000 0.414 297 P HA 0.193 nan 4.420 nan 0.000 0.272 297 P C -0.724 176.493 177.300 -0.139 0.000 1.223 297 P CA -0.124 62.861 63.100 -0.191 0.000 0.784 297 P CB 1.282 32.903 31.700 -0.132 0.000 0.923 298 V N -1.519 118.315 119.914 -0.134 0.000 2.960 298 V HA 0.934 5.187 4.120 0.221 0.000 0.315 298 V C -0.664 175.484 176.094 0.090 0.000 1.087 298 V CA -1.462 60.807 62.300 -0.051 0.000 0.982 298 V CB 1.588 33.270 31.823 -0.236 0.000 1.039 298 V HN 0.674 nan 8.190 nan 0.000 0.437 299 A N 2.526 125.469 122.820 0.204 0.000 2.311 299 A HA 0.640 5.092 4.320 0.221 0.000 0.306 299 A C -0.095 177.714 177.584 0.374 0.000 1.189 299 A CA -0.535 51.637 52.037 0.224 0.000 0.791 299 A CB 0.784 19.855 19.000 0.118 0.000 1.172 299 A HN 1.141 nan 8.150 nan 0.000 0.481 300 E N 2.543 122.972 120.200 0.380 0.000 2.360 300 E HA 0.320 4.803 4.350 0.221 0.000 0.269 300 E C -1.289 175.314 176.600 0.005 0.000 1.022 300 E CA -0.172 56.311 56.400 0.139 0.000 0.887 300 E CB 0.985 30.701 29.700 0.026 0.000 0.990 300 E HN 0.272 nan 8.360 nan 0.000 0.426 301 V N 4.855 124.698 119.914 -0.119 0.000 2.294 301 V HA 0.229 4.481 4.120 0.221 0.000 0.272 301 V C -0.289 175.714 176.094 -0.152 0.000 1.027 301 V CA -0.810 61.442 62.300 -0.079 0.000 0.823 301 V CB 0.361 32.163 31.823 -0.035 0.000 1.030 301 V HN 0.595 nan 8.190 nan 0.000 0.457 302 N N 5.614 124.256 118.700 -0.096 0.000 2.461 302 N HA 0.575 5.448 4.740 0.221 0.000 0.284 302 N C -2.336 173.142 175.510 -0.053 0.000 1.049 302 N CA -1.138 51.859 53.050 -0.088 0.000 0.889 302 N CB 2.378 40.818 38.487 -0.080 0.000 1.365 302 N HN 0.431 nan 8.380 nan 0.000 0.499 303 P HA 0.435 nan 4.420 nan 0.000 0.274 303 P C -2.743 174.482 177.300 -0.124 0.000 1.237 303 P CA -1.035 62.020 63.100 -0.075 0.000 0.793 303 P CB -0.308 31.358 31.700 -0.055 0.000 0.977 304 P HA 0.110 nan 4.420 nan 0.000 0.266 304 P C -0.549 176.591 177.300 -0.267 0.000 1.195 304 P CA 0.137 63.040 63.100 -0.329 0.000 0.768 304 P CB 0.168 31.534 31.700 -0.558 0.000 0.838 305 A N 5.327 127.985 122.820 -0.270 0.000 2.328 305 A HA 0.521 4.974 4.320 0.221 0.000 0.284 305 A C -2.099 175.356 177.584 -0.216 0.000 1.160 305 A CA -1.555 50.361 52.037 -0.202 0.000 0.818 305 A CB -0.558 18.333 19.000 -0.181 0.000 1.087 305 A HN 0.385 nan 8.150 nan 0.000 0.504 306 P HA 0.220 nan 4.420 nan 0.000 0.271 306 P C -2.651 174.574 177.300 -0.124 0.000 1.233 306 P CA -1.236 61.789 63.100 -0.125 0.000 0.789 306 P CB -0.675 30.972 31.700 -0.090 0.000 0.951 307 P HA -0.032 nan 4.420 nan 0.000 0.263 307 P C -0.564 176.678 177.300 -0.098 0.000 1.175 307 P CA 0.577 63.619 63.100 -0.097 0.000 0.761 307 P CB 0.061 31.714 31.700 -0.079 0.000 0.794 308 V N 5.174 125.023 119.914 -0.107 0.000 2.370 308 V HA 0.139 4.392 4.120 0.221 0.000 0.283 308 V C 1.511 177.562 176.094 -0.070 0.000 1.023 308 V CA -0.440 61.804 62.300 -0.092 0.000 0.857 308 V CB 1.434 33.185 31.823 -0.119 0.000 0.985 308 V HN 0.520 nan 8.190 nan 0.000 0.443 309 K N 3.520 123.890 120.400 -0.051 0.000 2.032 309 K HA -0.070 4.383 4.320 0.221 0.000 0.209 309 K C 1.367 177.956 176.600 -0.018 0.000 1.048 309 K CA 1.567 57.829 56.287 -0.041 0.000 0.927 309 K CB -0.147 32.336 32.500 -0.029 0.000 0.712 309 K HN 0.761 nan 8.250 nan 0.000 0.441 310 A N 2.180 125.016 122.820 0.027 0.000 3.051 310 A HA 0.168 4.621 4.320 0.221 0.000 0.257 310 A C -0.274 177.399 177.584 0.148 0.000 1.785 310 A CA 0.178 52.290 52.037 0.124 0.000 1.420 310 A CB -0.221 18.863 19.000 0.141 0.000 1.063 310 A HN 0.041 nan 8.150 nan 0.000 0.630 311 S N 0.315 116.058 115.700 0.071 0.000 2.570 311 S HA 0.567 5.169 4.470 0.221 0.000 0.286 311 S C -1.119 173.483 174.600 0.005 0.000 1.099 311 S CA -0.522 57.717 58.200 0.066 0.000 0.913 311 S CB 1.170 64.337 63.200 -0.055 0.000 1.085 311 S HN 0.680 nan 8.310 nan 0.000 0.480 312 W N 4.839 126.085 121.300 -0.089 0.000 2.282 312 W HA 0.569 5.361 4.660 0.220 0.000 0.322 312 W C -1.255 175.080 176.519 -0.306 0.000 1.011 312 W CA -0.716 56.510 57.345 -0.198 0.000 1.392 312 W CB 0.548 30.003 29.460 -0.008 0.000 1.215 312 W HN 0.439 nan 8.180 nan 0.000 0.394 313 V N 8.127 127.566 119.914 -0.791 0.000 2.435 313 V HA 0.641 4.894 4.120 0.221 0.000 0.290 313 V C -0.721 174.902 176.094 -0.785 0.000 1.030 313 V CA -0.041 61.805 62.300 -0.758 0.000 0.881 313 V CB 1.334 32.573 31.823 -0.973 0.000 0.983 313 V HN 0.742 nan 8.190 nan 0.000 0.445 314 H N 3.387 122.320 119.070 -0.227 0.000 2.918 314 H HA 0.869 5.557 4.556 0.221 0.000 0.303 314 H C -1.452 174.072 175.328 0.326 0.000 1.380 314 H CA -1.314 54.720 56.048 -0.025 0.000 1.134 314 H CB 2.010 31.811 29.762 0.066 0.000 1.842 314 H HN 0.666 nan 8.280 nan 0.000 0.533 315 K N 1.031 121.475 120.400 0.073 0.000 2.584 315 K HA 0.228 4.680 4.320 0.221 0.000 0.260 315 K C -1.570 175.096 176.600 0.109 0.000 0.949 315 K CA 0.049 56.356 56.287 0.033 0.000 0.888 315 K CB 1.839 34.381 32.500 0.070 0.000 1.330 315 K HN 0.943 nan 8.250 nan 0.000 0.432 316 T N 0.151 114.790 114.554 0.143 0.000 2.907 316 T HA 0.846 5.328 4.350 0.221 0.000 0.284 316 T C 0.293 175.074 174.700 0.136 0.000 1.004 316 T CA -0.477 61.758 62.100 0.226 0.000 1.063 316 T CB 1.639 70.565 68.868 0.096 0.000 0.992 316 T HN 0.668 nan 8.240 nan 0.000 0.483 317 G N 0.800 109.687 108.800 0.145 0.000 2.739 317 G HA2 0.569 4.662 3.960 0.221 0.000 0.292 317 G HA3 0.569 4.662 3.960 0.221 0.000 0.292 317 G C -1.201 173.776 174.900 0.129 0.000 1.444 317 G CA -0.806 44.377 45.100 0.139 0.000 1.144 317 G HN 0.847 nan 8.290 nan 0.000 0.550 318 S N -0.055 115.715 115.700 0.117 0.000 2.569 318 S HA 0.896 5.498 4.470 0.221 0.000 0.280 318 S C 0.054 174.722 174.600 0.114 0.000 1.111 318 S CA -0.569 57.703 58.200 0.120 0.000 0.887 318 S CB 2.219 65.460 63.200 0.068 0.000 1.095 318 S HN 1.276 nan 8.310 nan 0.000 0.476 319 T N -2.066 112.584 114.554 0.160 0.000 2.742 319 T HA 0.674 5.156 4.350 0.221 0.000 0.282 319 T C 1.321 176.112 174.700 0.152 0.000 1.025 319 T CA -0.161 62.023 62.100 0.140 0.000 1.020 319 T CB 0.765 69.751 68.868 0.198 0.000 1.317 319 T HN 0.570 nan 8.240 nan 0.000 0.538 320 G N -0.230 108.650 108.800 0.134 0.000 2.440 320 G HA2 0.168 4.261 3.960 0.221 0.000 0.218 320 G HA3 0.168 4.261 3.960 0.221 0.000 0.218 320 G C 1.181 176.162 174.900 0.135 0.000 1.154 320 G CA 0.710 45.876 45.100 0.109 0.000 0.767 320 G HN 1.215 nan 8.290 nan 0.000 0.552 321 G N -1.319 107.603 108.800 0.203 0.000 3.228 321 G HA2 0.464 4.556 3.960 0.221 0.000 0.245 321 G HA3 0.464 4.556 3.960 0.221 0.000 0.245 321 G C -0.397 174.510 174.900 0.012 0.000 1.051 321 G CA -0.456 44.690 45.100 0.078 0.000 0.809 321 G HN 0.179 nan 8.290 nan 0.000 0.531 322 F N -0.046 120.012 119.950 0.181 0.000 2.563 322 F HA 0.709 5.369 4.527 0.222 0.000 0.316 322 F C 0.352 176.261 175.800 0.182 0.000 1.076 322 F CA -1.371 56.771 58.000 0.237 0.000 0.921 322 F CB 2.511 41.681 39.000 0.283 0.000 1.209 322 F HN -0.005 nan 8.300 nan 0.000 0.462 323 G N 0.974 110.007 108.800 0.388 0.000 2.737 323 G HA2 0.592 4.685 3.960 0.221 0.000 0.290 323 G HA3 0.592 4.685 3.960 0.221 0.000 0.290 323 G C -1.506 173.517 174.900 0.206 0.000 1.482 323 G CA -0.588 44.625 45.100 0.188 0.000 1.017 323 G HN 0.590 nan 8.290 nan 0.000 0.529 324 S N 0.362 116.165 115.700 0.171 0.000 2.632 324 S HA 0.839 5.442 4.470 0.221 0.000 0.289 324 S C -1.670 173.081 174.600 0.252 0.000 1.115 324 S CA -0.752 57.566 58.200 0.197 0.000 0.889 324 S CB 2.173 65.486 63.200 0.188 0.000 1.116 324 S HN 0.752 nan 8.310 nan 0.000 0.486 325 Y N 0.507 120.872 120.300 0.110 0.000 2.521 325 Y HA 0.517 5.199 4.550 0.221 0.000 0.328 325 Y C -1.820 174.189 175.900 0.182 0.000 1.151 325 Y CA -0.954 57.227 58.100 0.134 0.000 1.054 325 Y CB 1.135 39.668 38.460 0.122 0.000 1.338 325 Y HN 0.709 nan 8.280 nan 0.000 0.453 326 V N 1.718 121.358 119.914 -0.457 0.000 2.686 326 V HA 1.067 5.319 4.120 0.221 0.000 0.306 326 V C -1.194 174.601 176.094 -0.499 0.000 1.065 326 V CA -0.273 61.882 62.300 -0.242 0.000 0.894 326 V CB 1.062 32.977 31.823 0.154 0.000 1.004 326 V HN 1.424 nan 8.190 nan 0.000 0.424 327 A N 4.727 127.325 122.820 -0.370 0.000 2.515 327 A HA 1.073 5.526 4.320 0.221 0.000 0.298 327 A C -1.115 176.227 177.584 -0.403 0.000 1.059 327 A CA -0.559 51.137 52.037 -0.569 0.000 0.698 327 A CB 1.913 20.485 19.000 -0.714 0.000 1.289 327 A HN 2.253 nan 8.150 nan 0.000 0.404 328 F N -0.789 118.717 119.950 -0.739 0.000 2.678 328 F HA 0.794 5.453 4.527 0.220 0.000 0.308 328 F C -1.637 173.787 175.800 -0.628 0.000 1.118 328 F CA -1.147 56.500 58.000 -0.589 0.000 0.959 328 F CB 1.104 39.831 39.000 -0.455 0.000 1.305 328 F HN 0.312 nan 8.300 nan 0.000 0.443 329 I N 3.143 123.507 120.570 -0.343 0.000 2.466 329 I HA 0.341 4.644 4.170 0.221 0.000 0.279 329 I C -2.083 173.921 176.117 -0.188 0.000 1.033 329 I CA -1.896 59.164 61.300 -0.399 0.000 1.123 329 I CB 1.936 39.539 38.000 -0.662 0.000 1.237 329 I HN 0.394 nan 8.210 nan 0.000 0.460 330 P HA -0.203 nan 4.420 nan 0.000 0.216 330 P C 1.442 178.694 177.300 -0.080 0.000 1.153 330 P CA 1.173 64.238 63.100 -0.058 0.000 0.858 330 P CB 0.444 32.117 31.700 -0.045 0.000 0.789 331 E N 0.004 120.156 120.200 -0.080 0.000 2.058 331 E HA -0.205 4.278 4.350 0.221 0.000 0.194 331 E C 1.788 178.359 176.600 -0.048 0.000 0.997 331 E CA 1.616 57.990 56.400 -0.042 0.000 0.801 331 E CB -0.400 29.306 29.700 0.011 0.000 0.746 331 E HN -0.022 nan 8.360 nan 0.000 0.450 332 K N -0.447 119.898 120.400 -0.092 0.000 2.418 332 K HA 0.070 4.523 4.320 0.221 0.000 0.195 332 K C -0.062 176.497 176.600 -0.068 0.000 1.035 332 K CA 0.364 56.606 56.287 -0.076 0.000 1.003 332 K CB 0.374 32.795 32.500 -0.132 0.000 0.793 332 K HN 0.023 nan 8.250 nan 0.000 0.494 333 Q N 0.197 119.945 119.800 -0.087 0.000 2.451 333 Q HA -0.172 4.301 4.340 0.221 0.000 0.305 333 Q C -1.223 174.745 176.000 -0.053 0.000 1.345 333 Q CA 0.892 56.647 55.803 -0.081 0.000 0.854 333 Q CB -1.452 27.238 28.738 -0.080 0.000 1.162 333 Q HN 0.534 nan 8.270 nan 0.000 0.440 334 I N -3.280 117.251 120.570 -0.064 0.000 2.647 334 I HA 0.985 5.288 4.170 0.221 0.000 0.295 334 I C 0.407 176.476 176.117 -0.079 0.000 1.078 334 I CA -0.680 60.602 61.300 -0.029 0.000 1.048 334 I CB 2.547 40.540 38.000 -0.012 0.000 1.239 334 I HN 0.081 nan 8.210 nan 0.000 0.421 335 G N 4.583 113.355 108.800 -0.047 0.000 2.677 335 G HA2 0.698 4.790 3.960 0.221 0.000 0.291 335 G HA3 0.698 4.790 3.960 0.221 0.000 0.291 335 G C -2.125 172.767 174.900 -0.014 0.000 1.435 335 G CA -0.702 44.369 45.100 -0.049 0.000 0.826 335 G HN 0.792 nan 8.290 nan 0.000 0.491 336 I N -0.032 120.533 120.570 -0.008 0.000 2.769 336 I HA 0.704 5.006 4.170 0.221 0.000 0.298 336 I C -1.210 174.953 176.117 0.075 0.000 1.128 336 I CA -1.115 60.218 61.300 0.055 0.000 1.031 336 I CB 2.466 40.517 38.000 0.085 0.000 1.235 336 I HN 0.336 nan 8.210 nan 0.000 0.423 337 V N 7.186 127.177 119.914 0.128 0.000 2.525 337 V HA 0.486 4.738 4.120 0.221 0.000 0.299 337 V C -0.574 175.622 176.094 0.170 0.000 1.034 337 V CA -0.392 61.996 62.300 0.146 0.000 0.863 337 V CB 1.798 33.718 31.823 0.161 0.000 0.999 337 V HN 0.631 nan 8.190 nan 0.000 0.423 338 M N 6.431 126.138 119.600 0.178 0.000 2.053 338 M HA 0.577 5.190 4.480 0.221 0.000 0.297 338 M C -1.339 175.031 176.300 0.117 0.000 0.921 338 M CA -0.126 55.283 55.300 0.182 0.000 0.918 338 M CB 1.668 34.431 32.600 0.271 0.000 1.499 338 M HN 0.388 nan 8.290 nan 0.000 0.422 339 L N 2.975 124.169 121.223 -0.048 0.000 2.333 339 L HA 0.964 5.437 4.340 0.221 0.000 0.280 339 L C -0.340 176.346 176.870 -0.306 0.000 1.004 339 L CA -0.697 53.965 54.840 -0.298 0.000 0.820 339 L CB 1.656 43.260 42.059 -0.758 0.000 1.247 339 L HN 0.746 nan 8.230 nan 0.000 0.416 340 A N 2.090 124.983 122.820 0.121 0.000 2.475 340 A HA 0.564 5.017 4.320 0.221 0.000 0.301 340 A C -0.284 177.645 177.584 0.576 0.000 1.059 340 A CA -0.752 51.515 52.037 0.383 0.000 0.710 340 A CB 1.336 20.583 19.000 0.411 0.000 1.288 340 A HN 0.751 nan 8.150 nan 0.000 0.408 341 N N 0.690 119.670 118.700 0.467 0.000 2.455 341 N HA 0.206 5.079 4.740 0.221 0.000 0.258 341 N C -0.515 175.003 175.510 0.012 0.000 1.158 341 N CA 0.126 53.190 53.050 0.023 0.000 0.893 341 N CB 0.722 39.185 38.487 -0.040 0.000 1.173 341 N HN 0.398 nan 8.380 nan 0.000 0.503 342 T N -0.967 113.684 114.554 0.161 0.000 3.097 342 T HA 0.229 4.711 4.350 0.221 0.000 0.332 342 T C -1.683 173.190 174.700 0.289 0.000 1.269 342 T CA -0.592 61.624 62.100 0.193 0.000 1.076 342 T CB 1.162 70.141 68.868 0.185 0.000 1.209 342 T HN 0.077 nan 8.240 nan 0.000 0.474 343 S N 4.071 119.900 115.700 0.215 0.000 2.411 343 S HA 0.519 5.122 4.470 0.221 0.000 0.304 343 S C -0.456 174.249 174.600 0.175 0.000 1.098 343 S CA -0.627 57.672 58.200 0.164 0.000 1.068 343 S CB -0.732 62.539 63.200 0.119 0.000 1.032 343 S HN 0.525 nan 8.310 nan 0.000 0.511 344 Y N 2.946 123.286 120.300 0.068 0.000 2.534 344 Y HA 0.791 5.474 4.550 0.222 0.000 0.329 344 Y C -2.826 173.090 175.900 0.027 0.000 1.154 344 Y CA -3.628 54.496 58.100 0.041 0.000 1.192 344 Y CB -0.827 37.654 38.460 0.035 0.000 1.275 344 Y HN 0.318 nan 8.280 nan 0.000 0.491 345 P HA 0.036 nan 4.420 nan 0.000 0.263 345 P C -0.132 177.077 177.300 -0.152 0.000 1.175 345 P CA 0.591 63.672 63.100 -0.031 0.000 0.761 345 P CB 0.597 32.319 31.700 0.035 0.000 0.794 346 N N 4.099 122.700 118.700 -0.165 0.000 2.036 346 N HA -0.168 4.705 4.740 0.221 0.000 0.195 346 N C -0.926 174.471 175.510 -0.190 0.000 1.037 346 N CA 1.327 54.255 53.050 -0.204 0.000 0.855 346 N CB -1.023 37.372 38.487 -0.153 0.000 1.033 346 N HN 0.501 nan 8.380 nan 0.000 0.423 347 P HA -0.156 nan 4.420 nan 0.000 0.216 347 P C 0.834 178.086 177.300 -0.080 0.000 1.150 347 P CA 1.331 64.372 63.100 -0.099 0.000 0.843 347 P CB -0.017 31.644 31.700 -0.066 0.000 0.787 348 A N -0.337 122.473 122.820 -0.018 0.000 1.969 348 A HA -0.196 4.257 4.320 0.221 0.000 0.218 348 A C 2.224 179.873 177.584 0.108 0.000 1.169 348 A CA 1.360 53.444 52.037 0.079 0.000 0.635 348 A CB -0.911 18.217 19.000 0.213 0.000 0.810 348 A HN 0.096 nan 8.150 nan 0.000 0.445 349 R N -0.621 119.881 120.500 0.003 0.000 2.062 349 R HA -0.063 4.410 4.340 0.221 0.000 0.231 349 R C 2.018 178.207 176.300 -0.185 0.000 1.136 349 R CA 1.499 57.566 56.100 -0.054 0.000 0.948 349 R CB -0.692 29.430 30.300 -0.297 0.000 0.845 349 R HN 0.362 nan 8.270 nan 0.000 0.430 350 V N 1.554 121.241 119.914 -0.378 0.000 2.407 350 V HA -0.269 3.984 4.120 0.221 0.000 0.248 350 V C 2.363 178.439 176.094 -0.031 0.000 1.055 350 V CA 2.149 64.277 62.300 -0.286 0.000 1.049 350 V CB -0.615 31.070 31.823 -0.230 0.000 0.662 350 V HN 0.421 nan 8.190 nan 0.000 0.455 351 E N 0.845 120.985 120.200 -0.100 0.000 2.038 351 E HA -0.245 4.238 4.350 0.221 0.000 0.195 351 E C 2.214 178.680 176.600 -0.223 0.000 1.000 351 E CA 1.625 57.908 56.400 -0.195 0.000 0.803 351 E CB -0.354 29.246 29.700 -0.167 0.000 0.750 351 E HN 0.530 nan 8.360 nan 0.000 0.448 352 A N 1.134 123.933 122.820 -0.035 0.000 1.902 352 A HA -0.113 4.339 4.320 0.221 0.000 0.217 352 A C 2.430 180.111 177.584 0.162 0.000 1.181 352 A CA 1.993 54.076 52.037 0.075 0.000 0.623 352 A CB -0.939 18.130 19.000 0.114 0.000 0.818 352 A HN 0.462 nan 8.150 nan 0.000 0.443 353 A N -1.506 121.456 122.820 0.237 0.000 1.858 353 A HA -0.127 4.326 4.320 0.221 0.000 0.216 353 A C 2.161 179.977 177.584 0.386 0.000 1.190 353 A CA 1.672 53.926 52.037 0.362 0.000 0.617 353 A CB -0.950 18.415 19.000 0.609 0.000 0.827 353 A HN 0.673 nan 8.150 nan 0.000 0.443 354 Y N 0.358 120.838 120.300 0.299 0.000 2.165 354 Y HA -0.315 4.367 4.550 0.221 0.000 0.286 354 Y C 2.400 178.443 175.900 0.238 0.000 1.155 354 Y CA 2.373 60.643 58.100 0.284 0.000 1.164 354 Y CB -0.590 37.907 38.460 0.062 0.000 0.978 354 Y HN 0.592 nan 8.280 nan 0.000 0.513 355 H N -0.958 118.317 119.070 0.341 0.000 2.319 355 H HA -0.195 4.494 4.556 0.222 0.000 0.299 355 H C 2.290 177.679 175.328 0.102 0.000 1.092 355 H CA 1.609 57.781 56.048 0.206 0.000 1.302 355 H CB -0.168 29.682 29.762 0.145 0.000 1.373 355 H HN 0.317 nan 8.280 nan 0.000 0.497 356 I N 0.634 121.337 120.570 0.221 0.000 2.179 356 I HA -0.271 4.031 4.170 0.221 0.000 0.242 356 I C 2.124 178.259 176.117 0.030 0.000 1.088 356 I CA 1.101 62.458 61.300 0.096 0.000 1.357 356 I CB -0.242 37.809 38.000 0.084 0.000 1.051 356 I HN 0.242 nan 8.210 nan 0.000 0.409 357 L N 0.281 121.528 121.223 0.041 0.000 2.141 357 L HA -0.193 4.280 4.340 0.221 0.000 0.209 357 L C 2.482 179.326 176.870 -0.044 0.000 1.094 357 L CA 1.207 56.027 54.840 -0.034 0.000 0.763 357 L CB -0.545 41.486 42.059 -0.046 0.000 0.908 357 L HN 0.315 nan 8.230 nan 0.000 0.437 358 E N 0.404 120.594 120.200 -0.016 0.000 2.204 358 E HA -0.170 4.313 4.350 0.221 0.000 0.195 358 E C 1.796 178.413 176.600 0.029 0.000 0.990 358 E CA 0.865 57.278 56.400 0.021 0.000 0.821 358 E CB 0.087 29.844 29.700 0.095 0.000 0.750 358 E HN 0.457 nan 8.360 nan 0.000 0.477 359 A N 0.378 123.197 122.820 -0.002 0.000 2.327 359 A HA 0.216 4.669 4.320 0.221 0.000 0.228 359 A C 0.402 177.925 177.584 -0.102 0.000 1.275 359 A CA 0.039 52.053 52.037 -0.038 0.000 0.875 359 A CB -0.033 18.937 19.000 -0.050 0.000 0.925 359 A HN 0.086 nan 8.150 nan 0.000 0.493 360 L N 0.000 121.168 121.223 -0.092 0.000 2.949 360 L HA 0.000 4.473 4.340 0.221 0.000 0.249 360 L CA 0.000 54.762 54.840 -0.129 0.000 0.813 360 L CB 0.000 41.905 42.059 -0.257 0.000 0.961 360 L HN 0.000 nan 8.230 nan 0.000 0.502