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 1fyd_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMQEKIMREL HVKPSIDPKQ EIEDRVNFLK QYVKKTGAKG FVLGISGGQD DATA SEQUENCE STLAGRLAQL AVESIREEGG DAQFIAVRLP HGTQQDEDDA QLALKFIKPD DATA SEQUENCE KSWKFDIKST VSAFSDQYQQ ETGDQLTDFN KGNVKARTRM IAQYAIGGQE DATA SEQUENCE GLLVLGTDHA AEAVTGFFTK YGDGGADLLP LTGLTKRQGR TLLKELGAPE DATA SEQUENCE RLYLKEPTAD LLDEKPQQSD ETELGISYDE IDDYLEGKEV SAKVSEALEK DATA SEQUENCE RYSMTEHKRQ VPASMFDDWW K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.584 174.600 -0.027 0.000 1.055 1 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 1 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 2 M N 2.498 122.090 119.600 -0.012 0.000 2.200 2 M HA -0.036 4.443 4.480 -0.000 0.000 0.265 2 M C 2.008 178.279 176.300 -0.049 0.000 1.066 2 M CA 1.687 56.982 55.300 -0.009 0.000 1.127 2 M CB -1.367 31.253 32.600 0.035 0.000 1.379 2 M HN 0.918 nan 8.290 nan 0.000 0.420 3 Q N 0.318 120.063 119.800 -0.091 0.000 1.993 3 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 3 Q C 1.947 177.781 176.000 -0.276 0.000 0.984 3 Q CA 1.977 57.584 55.803 -0.326 0.000 0.837 3 Q CB -0.216 28.227 28.738 -0.492 0.000 0.902 3 Q HN 0.525 nan 8.270 nan 0.000 0.423 4 E N 0.323 120.412 120.200 -0.185 0.000 2.130 4 E HA -0.279 4.071 4.350 -0.000 0.000 0.196 4 E C 1.966 178.501 176.600 -0.108 0.000 0.998 4 E CA 1.472 57.791 56.400 -0.134 0.000 0.806 4 E CB -0.045 29.601 29.700 -0.091 0.000 0.738 4 E HN 0.267 nan 8.360 nan 0.000 0.459 5 K N 0.360 120.704 120.400 -0.093 0.000 2.103 5 K HA -0.091 4.228 4.320 -0.000 0.000 0.204 5 K C 2.152 178.696 176.600 -0.094 0.000 1.052 5 K CA 1.110 57.356 56.287 -0.069 0.000 0.945 5 K CB -0.056 32.423 32.500 -0.035 0.000 0.722 5 K HN 0.171 nan 8.250 nan 0.000 0.443 6 I N 0.795 121.268 120.570 -0.161 0.000 2.394 6 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 6 I C 2.319 178.352 176.117 -0.141 0.000 1.136 6 I CA 0.960 62.116 61.300 -0.240 0.000 1.425 6 I CB -0.117 37.636 38.000 -0.411 0.000 1.079 6 I HN 0.266 nan 8.210 nan 0.000 0.425 7 M N -0.189 119.331 119.600 -0.134 0.000 2.132 7 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 7 M C 2.473 178.718 176.300 -0.092 0.000 1.065 7 M CA 1.741 56.979 55.300 -0.102 0.000 1.122 7 M CB -0.373 32.159 32.600 -0.114 0.000 1.365 7 M HN 0.088 nan 8.290 nan 0.000 0.411 8 R N 0.347 120.791 120.500 -0.093 0.000 2.070 8 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 8 R C 2.051 178.238 176.300 -0.189 0.000 1.138 8 R CA 1.737 57.782 56.100 -0.092 0.000 0.936 8 R CB -0.310 29.955 30.300 -0.058 0.000 0.839 8 R HN 0.409 nan 8.270 nan 0.000 0.429 9 E N 0.307 120.408 120.200 -0.164 0.000 2.160 9 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 9 E C 1.625 178.007 176.600 -0.363 0.000 0.991 9 E CA 0.938 57.207 56.400 -0.218 0.000 0.810 9 E CB 0.034 29.720 29.700 -0.023 0.000 0.742 9 E HN 0.308 nan 8.360 nan 0.000 0.466 10 L N -0.378 120.721 121.223 -0.207 0.000 2.591 10 L HA 0.086 4.425 4.340 -0.000 0.000 0.228 10 L C -0.288 176.532 176.870 -0.084 0.000 1.133 10 L CA 0.148 54.920 54.840 -0.114 0.000 0.880 10 L CB -0.409 41.666 42.059 0.026 0.000 1.033 10 L HN 0.304 nan 8.230 nan 0.000 0.450 11 H N -2.344 116.727 119.070 0.002 0.000 2.839 11 H HA -0.117 4.439 4.556 -0.000 0.000 0.298 11 H C -0.079 175.239 175.328 -0.018 0.000 1.224 11 H CA -0.134 55.904 56.048 -0.017 0.000 1.144 11 H CB -2.004 27.737 29.762 -0.035 0.000 1.372 11 H HN 0.047 nan 8.280 nan 0.000 0.408 12 V N 0.788 120.731 119.914 0.049 0.000 2.583 12 V HA 0.131 4.251 4.120 -0.000 0.000 0.287 12 V C 0.864 176.966 176.094 0.013 0.000 1.051 12 V CA -0.135 62.184 62.300 0.031 0.000 1.010 12 V CB 1.593 33.424 31.823 0.014 0.000 0.988 12 V HN 0.235 nan 8.190 nan 0.000 0.478 13 K N 6.688 127.094 120.400 0.010 0.000 2.213 13 K HA 0.364 4.683 4.320 -0.000 0.000 0.270 13 K C -1.589 175.005 176.600 -0.010 0.000 1.002 13 K CA -1.595 54.691 56.287 -0.003 0.000 0.868 13 K CB 1.795 34.292 32.500 -0.005 0.000 1.093 13 K HN 0.408 nan 8.250 nan 0.000 0.454 14 P HA -0.080 nan 4.420 nan 0.000 0.222 14 P C -0.093 177.196 177.300 -0.018 0.000 1.153 14 P CA 0.686 63.772 63.100 -0.023 0.000 0.798 14 P CB 0.542 32.224 31.700 -0.031 0.000 0.796 15 S N -0.221 115.469 115.700 -0.017 0.000 2.571 15 S HA 0.656 5.126 4.470 -0.000 0.000 0.284 15 S C -0.416 174.174 174.600 -0.017 0.000 1.128 15 S CA -0.794 57.396 58.200 -0.017 0.000 0.970 15 S CB 0.467 63.657 63.200 -0.017 0.000 1.039 15 S HN 0.051 nan 8.310 nan 0.000 0.485 16 I N 0.640 121.198 120.570 -0.019 0.000 3.042 16 I HA 0.716 4.885 4.170 -0.000 0.000 0.310 16 I C -1.327 174.776 176.117 -0.022 0.000 1.117 16 I CA -0.862 60.425 61.300 -0.021 0.000 1.003 16 I CB 2.157 40.142 38.000 -0.024 0.000 1.228 16 I HN 0.400 nan 8.210 nan 0.000 0.443 17 D N 4.289 124.676 120.400 -0.021 0.000 2.427 17 D HA 0.424 5.064 4.640 -0.000 0.000 0.226 17 D C -2.017 174.270 176.300 -0.023 0.000 1.076 17 D CA -2.323 51.665 54.000 -0.020 0.000 0.849 17 D CB 2.064 42.855 40.800 -0.016 0.000 1.052 17 D HN 0.282 nan 8.370 nan 0.000 0.515 18 P HA -0.185 nan 4.420 nan 0.000 0.216 18 P C 1.350 178.637 177.300 -0.022 0.000 1.157 18 P CA 1.127 64.209 63.100 -0.030 0.000 0.880 18 P CB 0.412 32.091 31.700 -0.036 0.000 0.791 19 K N -0.416 119.974 120.400 -0.017 0.000 2.032 19 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 19 K C 2.227 178.820 176.600 -0.012 0.000 1.048 19 K CA 1.605 57.884 56.287 -0.012 0.000 0.927 19 K CB -0.899 31.595 32.500 -0.009 0.000 0.712 19 K HN 0.093 nan 8.250 nan 0.000 0.441 20 Q N 1.076 120.869 119.800 -0.013 0.000 2.079 20 Q HA -0.121 4.218 4.340 -0.000 0.000 0.200 20 Q C 1.770 177.762 176.000 -0.014 0.000 0.974 20 Q CA 1.489 57.285 55.803 -0.012 0.000 0.840 20 Q CB -0.011 28.720 28.738 -0.012 0.000 0.898 20 Q HN 0.152 nan 8.270 nan 0.000 0.430 21 E N 0.211 120.399 120.200 -0.019 0.000 2.058 21 E HA -0.179 4.170 4.350 -0.000 0.000 0.194 21 E C 2.098 178.686 176.600 -0.021 0.000 0.997 21 E CA 1.247 57.633 56.400 -0.024 0.000 0.801 21 E CB -0.414 29.268 29.700 -0.030 0.000 0.746 21 E HN 0.469 nan 8.360 nan 0.000 0.450 22 I N 0.896 121.454 120.570 -0.019 0.000 2.151 22 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 22 I C 2.419 178.529 176.117 -0.012 0.000 1.080 22 I CA 1.304 62.594 61.300 -0.018 0.000 1.339 22 I CB -0.173 37.819 38.000 -0.013 0.000 1.039 22 I HN 0.062 nan 8.210 nan 0.000 0.409 23 E N 0.931 121.126 120.200 -0.008 0.000 2.049 23 E HA -0.259 4.091 4.350 -0.000 0.000 0.198 23 E C 1.781 178.385 176.600 0.008 0.000 1.007 23 E CA 1.766 58.165 56.400 -0.002 0.000 0.809 23 E CB -0.137 29.562 29.700 -0.002 0.000 0.749 23 E HN 0.378 nan 8.360 nan 0.000 0.450 24 D N -0.618 119.786 120.400 0.007 0.000 2.144 24 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 24 D C 2.016 178.348 176.300 0.053 0.000 0.984 24 D CA 0.910 54.922 54.000 0.020 0.000 0.834 24 D CB -0.103 40.694 40.800 -0.005 0.000 0.955 24 D HN 0.142 nan 8.370 nan 0.000 0.465 25 R N 0.161 120.682 120.500 0.034 0.000 2.062 25 R HA -0.015 4.325 4.340 -0.000 0.000 0.229 25 R C 2.441 178.787 176.300 0.077 0.000 1.128 25 R CA 0.592 56.732 56.100 0.067 0.000 0.960 25 R CB -0.481 29.823 30.300 0.006 0.000 0.855 25 R HN 0.049 nan 8.270 nan 0.000 0.432 26 V N 2.135 122.054 119.914 0.009 0.000 2.295 26 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 26 V C 1.751 177.850 176.094 0.007 0.000 1.049 26 V CA 1.804 64.088 62.300 -0.027 0.000 1.024 26 V CB -0.579 31.223 31.823 -0.036 0.000 0.648 26 V HN 0.335 nan 8.190 nan 0.000 0.447 27 N N -0.171 118.553 118.700 0.040 0.000 2.205 27 N HA -0.195 4.545 4.740 -0.000 0.000 0.186 27 N C 1.634 177.205 175.510 0.101 0.000 1.015 27 N CA 1.662 54.746 53.050 0.056 0.000 0.862 27 N CB -0.503 38.019 38.487 0.058 0.000 0.986 27 N HN 0.588 nan 8.380 nan 0.000 0.429 28 F N 1.539 121.485 119.950 -0.007 0.000 2.146 28 F HA 0.010 4.537 4.527 -0.001 0.000 0.298 28 F C 1.984 177.820 175.800 0.059 0.000 1.096 28 F CA 0.916 58.925 58.000 0.016 0.000 1.275 28 F CB -0.534 38.451 39.000 -0.025 0.000 1.008 28 F HN -0.080 nan 8.300 nan 0.000 0.480 29 L N 0.309 121.346 121.223 -0.310 0.000 2.042 29 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 29 L C 2.515 179.359 176.870 -0.042 0.000 1.076 29 L CA 1.692 56.315 54.840 -0.362 0.000 0.749 29 L CB -0.759 41.087 42.059 -0.354 0.000 0.893 29 L HN 0.115 nan 8.230 nan 0.000 0.432 30 K N -0.337 120.056 120.400 -0.012 0.000 2.026 30 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 30 K C 2.200 178.798 176.600 -0.003 0.000 1.048 30 K CA 1.412 57.712 56.287 0.023 0.000 0.929 30 K CB -0.162 32.346 32.500 0.013 0.000 0.713 30 K HN 0.334 nan 8.250 nan 0.000 0.439 31 Q N -0.429 119.366 119.800 -0.008 0.000 2.084 31 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 31 Q C 1.992 177.964 176.000 -0.048 0.000 0.978 31 Q CA 1.615 57.414 55.803 -0.005 0.000 0.844 31 Q CB -0.173 28.599 28.738 0.057 0.000 0.898 31 Q HN 0.329 nan 8.270 nan 0.000 0.426 32 Y N 0.444 120.630 120.300 -0.190 0.000 2.097 32 Y HA -0.296 4.254 4.550 -0.001 0.000 0.282 32 Y C 2.207 178.041 175.900 -0.110 0.000 1.152 32 Y CA 1.411 59.397 58.100 -0.191 0.000 1.136 32 Y CB -0.386 37.825 38.460 -0.415 0.000 0.975 32 Y HN -0.127 nan 8.280 nan 0.000 0.498 33 V N 0.490 120.405 119.914 0.001 0.000 2.255 33 V HA -0.383 3.736 4.120 -0.000 0.000 0.247 33 V C 2.230 178.239 176.094 -0.141 0.000 1.051 33 V CA 2.533 64.777 62.300 -0.092 0.000 1.018 33 V CB -0.522 31.225 31.823 -0.127 0.000 0.641 33 V HN 0.392 nan 8.190 nan 0.000 0.445 34 K N -0.516 119.819 120.400 -0.108 0.000 2.152 34 K HA -0.210 4.110 4.320 -0.000 0.000 0.206 34 K C 2.312 178.840 176.600 -0.121 0.000 1.048 34 K CA 1.181 57.408 56.287 -0.099 0.000 0.933 34 K CB -0.201 32.258 32.500 -0.067 0.000 0.721 34 K HN 0.182 nan 8.250 nan 0.000 0.447 35 K N 0.615 120.914 120.400 -0.169 0.000 2.103 35 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 35 K C 2.086 178.567 176.600 -0.197 0.000 1.052 35 K CA 1.847 58.025 56.287 -0.182 0.000 0.945 35 K CB -0.102 32.261 32.500 -0.230 0.000 0.722 35 K HN 0.325 nan 8.250 nan 0.000 0.443 36 T N -3.353 111.045 114.554 -0.259 0.000 3.014 36 T HA 0.086 4.435 4.350 -0.000 0.000 0.263 36 T C 1.295 175.918 174.700 -0.128 0.000 1.078 36 T CA 0.967 62.943 62.100 -0.207 0.000 1.135 36 T CB -0.083 68.640 68.868 -0.242 0.000 0.895 36 T HN 0.295 nan 8.240 nan 0.000 0.480 37 G N 1.446 110.171 108.800 -0.124 0.000 2.160 37 G HA2 0.048 4.008 3.960 -0.000 0.000 0.244 37 G HA3 0.048 4.008 3.960 -0.000 0.000 0.244 37 G C 0.190 175.031 174.900 -0.099 0.000 1.022 37 G CA -0.019 45.023 45.100 -0.097 0.000 0.741 37 G HN 1.121 nan 8.290 nan 0.000 0.508 38 A N -0.676 122.069 122.820 -0.125 0.000 2.271 38 A HA 0.790 5.110 4.320 -0.000 0.000 0.288 38 A C 1.136 178.614 177.584 -0.176 0.000 1.094 38 A CA 0.398 52.351 52.037 -0.140 0.000 0.828 38 A CB 0.535 19.441 19.000 -0.156 0.000 1.091 38 A HN 0.354 nan 8.150 nan 0.000 0.493 39 K N 0.117 120.412 120.400 -0.175 0.000 2.404 39 K HA 0.367 4.686 4.320 -0.000 0.000 0.194 39 K C 0.727 177.178 176.600 -0.248 0.000 1.023 39 K CA 0.637 56.822 56.287 -0.171 0.000 1.094 39 K CB 0.293 32.725 32.500 -0.112 0.000 0.841 39 K HN 1.016 nan 8.250 nan 0.000 0.523 40 G N 0.234 108.788 108.800 -0.410 0.000 2.373 40 G HA2 0.131 4.091 3.960 -0.000 0.000 0.250 40 G HA3 0.131 4.091 3.960 -0.000 0.000 0.250 40 G C -1.682 172.731 174.900 -0.811 0.000 1.304 40 G CA -1.076 43.643 45.100 -0.635 0.000 0.948 40 G HN 0.023 nan 8.290 nan 0.000 0.474 41 F N -1.068 118.891 119.950 0.016 0.000 2.640 41 F HA 0.842 5.369 4.527 -0.001 0.000 0.324 41 F C 0.068 175.941 175.800 0.122 0.000 1.077 41 F CA -1.018 57.006 58.000 0.039 0.000 0.965 41 F CB 2.455 41.447 39.000 -0.014 0.000 1.351 41 F HN 0.567 nan 8.300 nan 0.000 0.487 42 V N 2.787 122.871 119.914 0.282 0.000 2.851 42 V HA 0.829 4.949 4.120 -0.000 0.000 0.307 42 V C -2.247 173.923 176.094 0.126 0.000 1.129 42 V CA -0.535 61.814 62.300 0.081 0.000 0.932 42 V CB 1.982 33.733 31.823 -0.120 0.000 1.024 42 V HN 0.687 nan 8.190 nan 0.000 0.426 43 L N 5.642 126.928 121.223 0.106 0.000 2.526 43 L HA 0.908 5.248 4.340 -0.000 0.000 0.263 43 L C 0.111 177.001 176.870 0.033 0.000 0.943 43 L CA 0.476 55.377 54.840 0.102 0.000 0.859 43 L CB 2.045 44.237 42.059 0.222 0.000 1.313 43 L HN 0.880 nan 8.230 nan 0.000 0.406 44 G N 5.446 114.263 108.800 0.028 0.000 2.361 44 G HA2 0.468 4.427 3.960 -0.000 0.000 0.260 44 G HA3 0.468 4.427 3.960 -0.000 0.000 0.260 44 G C -0.427 174.503 174.900 0.050 0.000 1.261 44 G CA -0.335 44.785 45.100 0.033 0.000 0.897 44 G HN 0.452 nan 8.290 nan 0.000 0.499 45 I N 3.074 123.672 120.570 0.047 0.000 2.312 45 I HA 0.140 4.310 4.170 -0.000 0.000 0.290 45 I C 1.230 177.384 176.117 0.061 0.000 1.008 45 I CA -0.387 60.950 61.300 0.061 0.000 1.226 45 I CB 1.346 39.377 38.000 0.052 0.000 1.371 45 I HN 0.598 nan 8.210 nan 0.000 0.468 46 S N 3.126 118.864 115.700 0.064 0.000 2.511 46 S HA 0.219 4.689 4.470 -0.000 0.000 0.214 46 S C 1.305 175.940 174.600 0.057 0.000 0.997 46 S CA 0.375 58.612 58.200 0.061 0.000 0.908 46 S CB 0.685 63.922 63.200 0.061 0.000 0.803 46 S HN 0.999 nan 8.310 nan 0.000 0.504 47 G N 0.419 109.254 108.800 0.058 0.000 2.176 47 G HA2 -0.045 3.914 3.960 -0.000 0.000 0.232 47 G HA3 -0.045 3.914 3.960 -0.000 0.000 0.232 47 G C 0.347 175.272 174.900 0.041 0.000 0.986 47 G CA -0.244 44.886 45.100 0.049 0.000 0.643 47 G HN 1.058 nan 8.290 nan 0.000 0.522 48 G N -1.076 107.753 108.800 0.048 0.000 2.462 48 G HA2 0.543 4.502 3.960 -0.000 0.000 0.319 48 G HA3 0.543 4.502 3.960 -0.000 0.000 0.319 48 G C 0.701 175.621 174.900 0.033 0.000 1.171 48 G CA 0.714 45.839 45.100 0.042 0.000 0.920 48 G HN 0.423 nan 8.290 nan 0.000 0.499 49 Q N -0.439 119.371 119.800 0.017 0.000 2.077 49 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 49 Q C 1.554 177.544 176.000 -0.015 0.000 0.989 49 Q CA 2.320 58.124 55.803 0.001 0.000 0.853 49 Q CB -0.082 28.642 28.738 -0.023 0.000 0.907 49 Q HN 0.622 nan 8.270 nan 0.000 0.418 50 D N 0.010 120.394 120.400 -0.026 0.000 2.097 50 D HA -0.138 4.501 4.640 -0.000 0.000 0.195 50 D C 2.109 178.413 176.300 0.006 0.000 0.989 50 D CA 1.828 55.806 54.000 -0.037 0.000 0.827 50 D CB -0.343 40.461 40.800 0.007 0.000 0.966 50 D HN 0.418 nan 8.370 nan 0.000 0.456 51 S N -0.525 115.198 115.700 0.039 0.000 2.461 51 S HA -0.045 4.424 4.470 -0.000 0.000 0.228 51 S C 1.954 176.606 174.600 0.086 0.000 1.005 51 S CA 0.865 59.100 58.200 0.057 0.000 0.942 51 S CB -0.335 62.906 63.200 0.067 0.000 0.776 51 S HN 0.094 nan 8.310 nan 0.000 0.514 52 T N 2.954 117.565 114.554 0.095 0.000 2.737 52 T HA 0.067 4.416 4.350 -0.000 0.000 0.265 52 T C 1.666 176.481 174.700 0.193 0.000 1.038 52 T CA 1.296 63.496 62.100 0.168 0.000 1.144 52 T CB -0.501 68.453 68.868 0.144 0.000 0.866 52 T HN 0.327 nan 8.240 nan 0.000 0.434 53 L N 1.741 123.028 121.223 0.106 0.000 2.005 53 L HA 0.175 4.515 4.340 -0.000 0.000 0.207 53 L C 2.608 179.492 176.870 0.022 0.000 1.072 53 L CA 2.008 56.896 54.840 0.080 0.000 0.744 53 L CB -1.217 40.840 42.059 -0.003 0.000 0.895 53 L HN 0.202 nan 8.230 nan 0.000 0.433 54 A N -0.419 122.392 122.820 -0.014 0.000 1.940 54 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 54 A C 2.302 179.810 177.584 -0.127 0.000 1.176 54 A CA 1.604 53.595 52.037 -0.076 0.000 0.631 54 A CB -1.587 17.375 19.000 -0.062 0.000 0.814 54 A HN 0.575 nan 8.150 nan 0.000 0.446 55 G N -0.654 108.139 108.800 -0.011 0.000 2.404 55 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.215 55 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.215 55 G C 1.690 176.537 174.900 -0.087 0.000 1.174 55 G CA 1.092 46.223 45.100 0.052 0.000 0.780 55 G HN 0.495 nan 8.290 nan 0.000 0.537 56 R N 0.412 120.888 120.500 -0.040 0.000 2.096 56 R HA 0.102 4.442 4.340 -0.000 0.000 0.235 56 R C 2.537 178.728 176.300 -0.181 0.000 1.127 56 R CA 1.056 57.072 56.100 -0.139 0.000 0.968 56 R CB -0.777 29.452 30.300 -0.119 0.000 0.861 56 R HN 0.410 nan 8.270 nan 0.000 0.440 57 L N -0.499 120.619 121.223 -0.177 0.000 2.083 57 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 57 L C 2.438 179.111 176.870 -0.328 0.000 1.083 57 L CA 1.340 56.059 54.840 -0.203 0.000 0.752 57 L CB -0.610 41.350 42.059 -0.165 0.000 0.899 57 L HN 0.307 nan 8.230 nan 0.000 0.433 58 A N -0.508 121.985 122.820 -0.545 0.000 1.898 58 A HA -0.261 4.058 4.320 -0.000 0.000 0.216 58 A C 2.200 179.431 177.584 -0.589 0.000 1.181 58 A CA 1.713 53.254 52.037 -0.826 0.000 0.620 58 A CB -0.469 17.686 19.000 -1.408 0.000 0.819 58 A HN 0.374 nan 8.150 nan 0.000 0.442 59 Q N 0.132 119.615 119.800 -0.527 0.000 2.020 59 Q HA -0.076 4.263 4.340 -0.000 0.000 0.202 59 Q C 1.860 177.801 176.000 -0.098 0.000 0.982 59 Q CA 1.841 57.557 55.803 -0.144 0.000 0.838 59 Q CB -0.597 28.142 28.738 0.002 0.000 0.899 59 Q HN 0.625 nan 8.270 nan 0.000 0.423 60 L N -0.177 120.969 121.223 -0.128 0.000 2.079 60 L HA -0.193 4.146 4.340 -0.000 0.000 0.210 60 L C 2.353 179.187 176.870 -0.062 0.000 1.081 60 L CA 1.100 55.889 54.840 -0.085 0.000 0.752 60 L CB -0.702 41.304 42.059 -0.088 0.000 0.896 60 L HN 0.325 nan 8.230 nan 0.000 0.433 61 A N -0.675 122.097 122.820 -0.080 0.000 1.873 61 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 61 A C 2.368 179.968 177.584 0.027 0.000 1.186 61 A CA 1.631 53.653 52.037 -0.025 0.000 0.616 61 A CB -0.858 18.121 19.000 -0.035 0.000 0.823 61 A HN 0.155 nan 8.150 nan 0.000 0.442 62 V N -0.057 119.885 119.914 0.047 0.000 2.407 62 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 62 V C 2.450 178.557 176.094 0.022 0.000 1.055 62 V CA 2.495 64.829 62.300 0.056 0.000 1.049 62 V CB -0.549 31.331 31.823 0.097 0.000 0.662 62 V HN 0.690 nan 8.190 nan 0.000 0.455 63 E N -0.914 119.292 120.200 0.009 0.000 2.150 63 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 63 E C 2.371 178.969 176.600 -0.003 0.000 0.985 63 E CA 1.246 57.647 56.400 0.002 0.000 0.814 63 E CB -0.126 29.570 29.700 -0.007 0.000 0.752 63 E HN 0.506 nan 8.360 nan 0.000 0.466 64 S N -0.177 115.520 115.700 -0.005 0.000 2.414 64 S HA -0.013 4.457 4.470 -0.000 0.000 0.227 64 S C 1.840 176.437 174.600 -0.005 0.000 1.022 64 S CA 0.388 58.584 58.200 -0.006 0.000 0.958 64 S CB -0.027 63.168 63.200 -0.007 0.000 0.797 64 S HN 0.196 nan 8.310 nan 0.000 0.493 65 I N 1.104 121.672 120.570 -0.003 0.000 2.202 65 I HA -0.160 4.010 4.170 -0.000 0.000 0.242 65 I C 2.742 178.852 176.117 -0.013 0.000 1.091 65 I CA 1.115 62.409 61.300 -0.010 0.000 1.368 65 I CB -0.282 37.709 38.000 -0.015 0.000 1.058 65 I HN 0.268 nan 8.210 nan 0.000 0.410 66 R N 0.624 121.118 120.500 -0.010 0.000 2.075 66 R HA -0.156 4.183 4.340 -0.000 0.000 0.232 66 R C 2.083 178.378 176.300 -0.008 0.000 1.126 66 R CA 1.223 57.318 56.100 -0.009 0.000 0.963 66 R CB -0.340 29.957 30.300 -0.005 0.000 0.858 66 R HN 0.440 nan 8.270 nan 0.000 0.435 67 E N 0.841 121.037 120.200 -0.006 0.000 2.171 67 E HA -0.202 4.147 4.350 -0.000 0.000 0.197 67 E C 0.999 177.595 176.600 -0.006 0.000 0.997 67 E CA 1.125 57.521 56.400 -0.005 0.000 0.810 67 E CB 0.021 29.718 29.700 -0.005 0.000 0.738 67 E HN 0.484 nan 8.360 nan 0.000 0.467 68 E N -0.580 119.616 120.200 -0.008 0.000 2.445 68 E HA 0.102 4.452 4.350 -0.000 0.000 0.189 68 E C 0.750 177.344 176.600 -0.011 0.000 1.069 68 E CA 0.231 56.625 56.400 -0.009 0.000 0.871 68 E CB 0.557 30.252 29.700 -0.010 0.000 0.991 68 E HN 0.335 nan 8.360 nan 0.000 0.481 69 G N 1.176 109.970 108.800 -0.011 0.000 2.136 69 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.242 69 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.242 69 G C 0.485 175.375 174.900 -0.016 0.000 0.989 69 G CA -0.169 44.924 45.100 -0.012 0.000 0.682 69 G HN 0.494 nan 8.290 nan 0.000 0.522 70 G N -0.784 108.005 108.800 -0.018 0.000 2.547 70 G HA2 0.528 4.487 3.960 -0.000 0.000 0.291 70 G HA3 0.528 4.487 3.960 -0.000 0.000 0.291 70 G C -0.690 174.193 174.900 -0.028 0.000 1.211 70 G CA 0.279 45.364 45.100 -0.026 0.000 0.950 70 G HN 0.437 nan 8.290 nan 0.000 0.504 71 D N -0.999 119.378 120.400 -0.038 0.000 2.481 71 D HA 0.607 5.246 4.640 -0.000 0.000 0.246 71 D C -0.234 176.029 176.300 -0.062 0.000 1.109 71 D CA -0.054 53.921 54.000 -0.041 0.000 0.845 71 D CB 1.262 42.038 40.800 -0.040 0.000 1.160 71 D HN 0.636 nan 8.370 nan 0.000 0.534 72 A N 3.411 126.196 122.820 -0.058 0.000 2.594 72 A HA 0.616 4.936 4.320 -0.000 0.000 0.296 72 A C -1.560 175.994 177.584 -0.050 0.000 1.056 72 A CA -0.940 51.044 52.037 -0.090 0.000 0.693 72 A CB 1.407 20.339 19.000 -0.113 0.000 1.278 72 A HN 0.572 nan 8.150 nan 0.000 0.408 73 Q N 0.185 119.949 119.800 -0.060 0.000 2.495 73 Q HA 0.846 5.185 4.340 -0.000 0.000 0.287 73 Q C -1.724 174.333 176.000 0.095 0.000 1.078 73 Q CA -0.809 54.999 55.803 0.007 0.000 0.793 73 Q CB 2.206 30.929 28.738 -0.025 0.000 1.459 73 Q HN 1.033 nan 8.270 nan 0.000 0.422 74 F N 1.848 121.760 119.950 -0.063 0.000 2.499 74 F HA 0.581 5.108 4.527 -0.000 0.000 0.333 74 F C -1.698 174.021 175.800 -0.135 0.000 1.138 74 F CA -1.607 56.368 58.000 -0.042 0.000 0.945 74 F CB 1.106 40.120 39.000 0.024 0.000 1.181 74 F HN 0.592 nan 8.300 nan 0.000 0.435 75 I N 5.967 126.253 120.570 -0.473 0.000 2.321 75 I HA 0.555 4.724 4.170 -0.000 0.000 0.291 75 I C -0.170 175.401 176.117 -0.910 0.000 0.998 75 I CA -0.737 60.106 61.300 -0.762 0.000 1.227 75 I CB 1.440 38.912 38.000 -0.880 0.000 1.368 75 I HN 0.751 nan 8.210 nan 0.000 0.466 76 A N 7.002 129.294 122.820 -0.881 0.000 2.292 76 A HA 0.774 5.094 4.320 -0.000 0.000 0.319 76 A C -0.582 176.832 177.584 -0.284 0.000 1.206 76 A CA -0.468 51.199 52.037 -0.618 0.000 0.835 76 A CB 0.945 19.621 19.000 -0.540 0.000 1.164 76 A HN 0.467 nan 8.150 nan 0.000 0.505 77 V N 3.209 123.040 119.914 -0.137 0.000 2.448 77 V HA 0.463 4.583 4.120 -0.000 0.000 0.295 77 V C -0.122 176.003 176.094 0.052 0.000 1.025 77 V CA -1.068 61.234 62.300 0.003 0.000 0.859 77 V CB 1.471 33.314 31.823 0.035 0.000 0.988 77 V HN 0.863 nan 8.190 nan 0.000 0.431 78 R N 4.223 124.776 120.500 0.089 0.000 2.267 78 R HA 0.476 4.816 4.340 -0.000 0.000 0.319 78 R C -0.744 175.631 176.300 0.125 0.000 1.067 78 R CA -0.227 55.927 56.100 0.089 0.000 0.936 78 R CB 0.915 31.263 30.300 0.080 0.000 1.006 78 R HN 0.662 nan 8.270 nan 0.000 0.452 79 L N 5.890 127.185 121.223 0.120 0.000 2.709 79 L HA 0.301 4.640 4.340 -0.000 0.000 0.236 79 L C -1.899 175.057 176.870 0.142 0.000 1.266 79 L CA -1.565 53.370 54.840 0.159 0.000 0.987 79 L CB 1.087 43.230 42.059 0.141 0.000 1.306 79 L HN 0.250 nan 8.230 nan 0.000 0.467 80 P HA 0.060 nan 4.420 nan 0.000 0.276 80 P C -0.948 176.432 177.300 0.132 0.000 1.244 80 P CA -0.239 62.927 63.100 0.110 0.000 0.801 80 P CB 1.171 32.913 31.700 0.070 0.000 1.006 81 H N 0.134 119.231 119.070 0.046 0.000 2.572 81 H HA 0.462 5.017 4.556 -0.001 0.000 0.248 81 H C 0.975 176.318 175.328 0.026 0.000 1.397 81 H CA 0.979 57.051 56.048 0.039 0.000 1.319 81 H CB -0.796 28.988 29.762 0.037 0.000 1.452 81 H HN 0.813 nan 8.280 nan 0.000 0.535 82 G N 2.277 110.992 108.800 -0.143 0.000 2.552 82 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.267 82 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.267 82 G C -0.254 174.633 174.900 -0.022 0.000 1.174 82 G CA -0.042 44.992 45.100 -0.110 0.000 0.955 82 G HN 0.633 nan 8.290 nan 0.000 0.546 83 T N 1.785 116.344 114.554 0.008 0.000 2.767 83 T HA 0.561 4.911 4.350 -0.000 0.000 0.284 83 T C 0.208 174.937 174.700 0.047 0.000 0.973 83 T CA 0.164 62.277 62.100 0.023 0.000 0.996 83 T CB 1.633 70.511 68.868 0.018 0.000 0.927 83 T HN 0.688 nan 8.240 nan 0.000 0.456 84 Q N 2.769 122.598 119.800 0.048 0.000 2.274 84 Q HA 0.200 4.539 4.340 -0.000 0.000 0.256 84 Q C 1.341 177.368 176.000 0.044 0.000 0.927 84 Q CA -0.440 55.396 55.803 0.056 0.000 0.939 84 Q CB 0.852 29.625 28.738 0.058 0.000 1.201 84 Q HN 0.749 nan 8.270 nan 0.000 0.426 85 Q N 2.689 122.516 119.800 0.045 0.000 2.077 85 Q HA -0.199 4.140 4.340 -0.000 0.000 0.206 85 Q C 0.211 176.230 176.000 0.032 0.000 0.989 85 Q CA 1.984 57.809 55.803 0.037 0.000 0.853 85 Q CB 0.206 28.966 28.738 0.038 0.000 0.907 85 Q HN 0.832 nan 8.270 nan 0.000 0.418 86 D N -0.458 119.963 120.400 0.035 0.000 2.690 86 D HA -0.041 4.599 4.640 -0.000 0.000 0.236 86 D C 0.830 177.149 176.300 0.032 0.000 1.218 86 D CA 0.048 54.066 54.000 0.031 0.000 0.829 86 D CB 0.316 41.135 40.800 0.032 0.000 1.009 86 D HN 0.198 nan 8.370 nan 0.000 0.482 87 E N 1.458 121.677 120.200 0.032 0.000 2.130 87 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 87 E C 0.650 177.268 176.600 0.029 0.000 0.998 87 E CA 1.632 58.051 56.400 0.033 0.000 0.806 87 E CB -0.133 29.585 29.700 0.029 0.000 0.738 87 E HN 0.362 nan 8.360 nan 0.000 0.459 88 D N -0.043 120.371 120.400 0.023 0.000 2.178 88 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 88 D C 1.248 177.560 176.300 0.019 0.000 0.980 88 D CA 1.303 55.315 54.000 0.019 0.000 0.842 88 D CB -0.061 40.747 40.800 0.013 0.000 0.948 88 D HN 0.252 nan 8.370 nan 0.000 0.472 89 D N 0.240 120.651 120.400 0.018 0.000 2.149 89 D HA -0.039 4.601 4.640 -0.000 0.000 0.201 89 D C 2.119 178.438 176.300 0.031 0.000 0.972 89 D CA 0.877 54.886 54.000 0.015 0.000 0.835 89 D CB -0.320 40.486 40.800 0.010 0.000 0.966 89 D HN 0.172 nan 8.370 nan 0.000 0.476 90 A N 0.962 123.805 122.820 0.038 0.000 1.940 90 A HA -0.206 4.113 4.320 -0.000 0.000 0.219 90 A C 2.106 179.720 177.584 0.051 0.000 1.176 90 A CA 1.291 53.357 52.037 0.048 0.000 0.631 90 A CB -0.307 18.722 19.000 0.048 0.000 0.814 90 A HN 0.088 nan 8.150 nan 0.000 0.446 91 Q N -0.711 119.114 119.800 0.043 0.000 2.137 91 Q HA 0.022 4.362 4.340 -0.000 0.000 0.198 91 Q C 2.168 178.199 176.000 0.052 0.000 0.960 91 Q CA 0.814 56.643 55.803 0.044 0.000 0.847 91 Q CB -0.465 28.294 28.738 0.034 0.000 0.915 91 Q HN 0.720 nan 8.270 nan 0.000 0.448 92 L N 0.389 121.640 121.223 0.046 0.000 2.131 92 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 92 L C 2.081 179.008 176.870 0.095 0.000 1.092 92 L CA 1.268 56.139 54.840 0.052 0.000 0.759 92 L CB -0.303 41.769 42.059 0.021 0.000 0.903 92 L HN 0.133 nan 8.230 nan 0.000 0.435 93 A N -0.086 122.792 122.820 0.097 0.000 1.873 93 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 93 A C 2.137 179.824 177.584 0.171 0.000 1.186 93 A CA 1.168 53.300 52.037 0.159 0.000 0.616 93 A CB -0.664 18.411 19.000 0.126 0.000 0.823 93 A HN 0.445 nan 8.150 nan 0.000 0.442 94 L N -0.634 120.652 121.223 0.105 0.000 2.079 94 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 94 L C 2.630 179.545 176.870 0.075 0.000 1.081 94 L CA 1.884 56.768 54.840 0.073 0.000 0.752 94 L CB -0.342 41.744 42.059 0.045 0.000 0.896 94 L HN 0.435 nan 8.230 nan 0.000 0.433 95 K N -0.572 119.884 120.400 0.093 0.000 2.211 95 K HA -0.206 4.113 4.320 -0.000 0.000 0.203 95 K C 2.025 178.704 176.600 0.131 0.000 1.050 95 K CA 1.235 57.577 56.287 0.092 0.000 0.945 95 K CB 0.024 32.575 32.500 0.085 0.000 0.732 95 K HN 0.181 nan 8.250 nan 0.000 0.451 96 F N 0.747 120.716 119.950 0.031 0.000 2.262 96 F HA 0.074 4.601 4.527 -0.001 0.000 0.292 96 F C 1.558 177.385 175.800 0.045 0.000 1.081 96 F CA 0.672 58.693 58.000 0.035 0.000 1.355 96 F CB -0.112 38.909 39.000 0.035 0.000 1.069 96 F HN -0.134 nan 8.300 nan 0.000 0.506 97 I N 0.654 121.130 120.570 -0.157 0.000 2.142 97 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 97 I C 0.787 176.821 176.117 -0.138 0.000 1.078 97 I CA 1.519 62.687 61.300 -0.221 0.000 1.343 97 I CB -0.577 37.448 38.000 0.042 0.000 1.046 97 I HN 0.061 nan 8.210 nan 0.000 0.405 98 K N 0.002 120.375 120.400 -0.045 0.000 3.353 98 K HA -0.116 4.204 4.320 -0.000 0.000 0.272 98 K C -2.301 174.308 176.600 0.015 0.000 1.071 98 K CA -0.209 56.066 56.287 -0.020 0.000 0.789 98 K CB -1.668 30.806 32.500 -0.043 0.000 1.325 98 K HN 0.310 nan 8.250 nan 0.000 0.464 99 P HA -0.010 nan 4.420 nan 0.000 0.272 99 P C 0.266 177.552 177.300 -0.023 0.000 1.223 99 P CA -0.003 63.097 63.100 -0.001 0.000 0.784 99 P CB 0.655 32.199 31.700 -0.261 0.000 0.923 100 D N 1.013 121.417 120.400 0.007 0.000 2.123 100 D HA -0.101 4.539 4.640 -0.000 0.000 0.196 100 D C 0.429 176.704 176.300 -0.041 0.000 0.992 100 D CA 1.790 55.790 54.000 0.001 0.000 0.833 100 D CB 0.208 41.022 40.800 0.024 0.000 0.954 100 D HN 0.492 nan 8.370 nan 0.000 0.455 101 K N -0.523 119.792 120.400 -0.141 0.000 2.464 101 K HA 0.492 4.812 4.320 -0.000 0.000 0.253 101 K C -1.151 175.346 176.600 -0.171 0.000 0.933 101 K CA -0.573 55.657 56.287 -0.095 0.000 0.801 101 K CB 2.694 35.126 32.500 -0.114 0.000 1.271 101 K HN -0.257 nan 8.250 nan 0.000 0.430 102 S N 1.518 117.244 115.700 0.044 0.000 2.640 102 S HA 0.435 4.905 4.470 -0.000 0.000 0.320 102 S C -1.096 173.708 174.600 0.340 0.000 1.097 102 S CA -0.938 57.297 58.200 0.059 0.000 1.092 102 S CB 0.350 63.580 63.200 0.050 0.000 0.988 102 S HN 0.373 nan 8.310 nan 0.000 0.470 103 W N 2.027 123.293 121.300 -0.057 0.000 2.630 103 W HA 0.690 5.350 4.660 -0.001 0.000 0.365 103 W C 0.272 176.797 176.519 0.011 0.000 1.270 103 W CA -1.400 55.936 57.345 -0.015 0.000 1.291 103 W CB 0.716 30.174 29.460 -0.005 0.000 1.440 103 W HN 0.408 nan 8.180 nan 0.000 0.652 104 K N 1.020 121.595 120.400 0.293 0.000 2.498 104 K HA 0.542 4.861 4.320 -0.000 0.000 0.254 104 K C -2.239 174.508 176.600 0.244 0.000 0.933 104 K CA -0.658 55.746 56.287 0.196 0.000 0.806 104 K CB 2.055 34.612 32.500 0.094 0.000 1.301 104 K HN 0.359 nan 8.250 nan 0.000 0.432 105 F N 3.361 123.357 119.950 0.078 0.000 2.730 105 F HA 0.218 4.745 4.527 -0.001 0.000 0.335 105 F C -1.143 174.685 175.800 0.046 0.000 1.212 105 F CA -0.797 57.241 58.000 0.063 0.000 1.016 105 F CB 1.296 40.347 39.000 0.086 0.000 1.290 105 F HN 0.489 nan 8.300 nan 0.000 0.495 106 D N 6.305 126.562 120.400 -0.238 0.000 2.325 106 D HA 0.140 4.780 4.640 -0.000 0.000 0.251 106 D C 1.172 177.394 176.300 -0.131 0.000 1.196 106 D CA -0.068 53.851 54.000 -0.135 0.000 0.866 106 D CB 0.927 41.614 40.800 -0.189 0.000 1.101 106 D HN 0.679 nan 8.370 nan 0.000 0.476 107 I N 1.383 122.035 120.570 0.138 0.000 3.428 107 I HA 0.050 4.220 4.170 -0.000 0.000 0.286 107 I C 1.929 178.123 176.117 0.129 0.000 1.287 107 I CA -0.090 61.365 61.300 0.259 0.000 1.396 107 I CB 0.073 38.266 38.000 0.322 0.000 1.062 107 I HN 0.192 nan 8.210 nan 0.000 0.471 108 K N 2.176 122.520 120.400 -0.092 0.000 2.089 108 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 108 K C 2.272 178.831 176.600 -0.069 0.000 1.048 108 K CA 2.441 58.551 56.287 -0.294 0.000 0.926 108 K CB -0.104 32.085 32.500 -0.518 0.000 0.714 108 K HN 0.644 nan 8.250 nan 0.000 0.448 109 S N -0.810 114.861 115.700 -0.049 0.000 2.428 109 S HA -0.076 4.394 4.470 -0.000 0.000 0.230 109 S C 1.896 176.538 174.600 0.072 0.000 1.014 109 S CA 1.428 59.627 58.200 -0.001 0.000 0.957 109 S CB -0.299 62.880 63.200 -0.036 0.000 0.784 109 S HN 0.266 nan 8.310 nan 0.000 0.499 110 T N 2.410 117.032 114.554 0.114 0.000 2.812 110 T HA 0.050 4.400 4.350 -0.000 0.000 0.264 110 T C 1.909 176.726 174.700 0.195 0.000 1.042 110 T CA 1.256 63.458 62.100 0.170 0.000 1.140 110 T CB -0.455 68.548 68.868 0.225 0.000 0.870 110 T HN 0.290 nan 8.240 nan 0.000 0.445 111 V N 1.531 121.561 119.914 0.193 0.000 2.515 111 V HA -0.130 3.990 4.120 -0.000 0.000 0.250 111 V C 2.652 178.888 176.094 0.236 0.000 1.058 111 V CA 1.562 63.988 62.300 0.210 0.000 1.064 111 V CB -0.720 31.258 31.823 0.258 0.000 0.675 111 V HN 0.410 nan 8.190 nan 0.000 0.461 112 S N 0.259 116.071 115.700 0.186 0.000 2.357 112 S HA -0.074 4.396 4.470 -0.000 0.000 0.221 112 S C 2.300 176.986 174.600 0.144 0.000 1.031 112 S CA 1.245 59.534 58.200 0.149 0.000 0.982 112 S CB -0.462 62.793 63.200 0.091 0.000 0.853 112 S HN 0.628 nan 8.310 nan 0.000 0.458 113 A N 1.265 124.167 122.820 0.138 0.000 1.873 113 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 113 A C 1.913 179.581 177.584 0.140 0.000 1.193 113 A CA 1.792 53.900 52.037 0.117 0.000 0.629 113 A CB -1.076 17.995 19.000 0.117 0.000 0.826 113 A HN 0.497 nan 8.150 nan 0.000 0.447 114 F N 1.840 121.837 119.950 0.079 0.000 2.095 114 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 114 F C 2.695 178.567 175.800 0.120 0.000 1.104 114 F CA 2.289 60.345 58.000 0.092 0.000 1.232 114 F CB -0.167 38.882 39.000 0.081 0.000 0.987 114 F HN 0.286 nan 8.300 nan 0.000 0.475 115 S N -0.394 115.499 115.700 0.323 0.000 2.402 115 S HA -0.163 4.307 4.470 -0.000 0.000 0.229 115 S C 1.510 176.188 174.600 0.131 0.000 1.021 115 S CA 1.144 59.488 58.200 0.241 0.000 0.974 115 S CB -0.517 62.809 63.200 0.210 0.000 0.800 115 S HN 0.399 nan 8.310 nan 0.000 0.484 116 D N 1.615 122.065 120.400 0.084 0.000 2.097 116 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 116 D C 2.118 178.415 176.300 -0.005 0.000 0.984 116 D CA 1.236 55.261 54.000 0.043 0.000 0.826 116 D CB -0.527 40.294 40.800 0.036 0.000 0.973 116 D HN 0.360 nan 8.370 nan 0.000 0.460 117 Q N -0.557 119.211 119.800 -0.053 0.000 2.084 117 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 117 Q C 2.021 177.916 176.000 -0.174 0.000 0.978 117 Q CA 1.223 56.951 55.803 -0.125 0.000 0.844 117 Q CB -0.535 28.094 28.738 -0.182 0.000 0.898 117 Q HN 0.391 nan 8.270 nan 0.000 0.426 118 Y N 0.680 120.821 120.300 -0.266 0.000 2.128 118 Y HA -0.303 4.247 4.550 -0.000 0.000 0.284 118 Y C 2.368 178.213 175.900 -0.092 0.000 1.154 118 Y CA 2.432 60.405 58.100 -0.211 0.000 1.149 118 Y CB -0.230 38.139 38.460 -0.151 0.000 0.976 118 Y HN 0.302 nan 8.280 nan 0.000 0.505 119 Q N -0.226 119.594 119.800 0.033 0.000 2.119 119 Q HA -0.279 4.061 4.340 -0.000 0.000 0.201 119 Q C 2.393 178.349 176.000 -0.072 0.000 0.972 119 Q CA 1.777 57.588 55.803 0.012 0.000 0.847 119 Q CB -0.220 28.558 28.738 0.068 0.000 0.903 119 Q HN 0.689 nan 8.270 nan 0.000 0.433 120 Q N -0.374 119.376 119.800 -0.083 0.000 2.119 120 Q HA -0.174 4.166 4.340 -0.000 0.000 0.201 120 Q C 1.472 177.395 176.000 -0.128 0.000 0.972 120 Q CA 1.254 57.005 55.803 -0.086 0.000 0.847 120 Q CB 0.205 28.902 28.738 -0.069 0.000 0.903 120 Q HN 0.383 nan 8.270 nan 0.000 0.433 121 E N -0.300 119.777 120.200 -0.204 0.000 2.170 121 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 121 E C 1.827 178.274 176.600 -0.255 0.000 0.981 121 E CA 1.637 57.900 56.400 -0.228 0.000 0.830 121 E CB 0.335 29.872 29.700 -0.273 0.000 0.775 121 E HN 0.574 nan 8.360 nan 0.000 0.470 122 T N -4.195 110.153 114.554 -0.343 0.000 2.971 122 T HA 0.353 4.703 4.350 -0.000 0.000 0.252 122 T C 1.577 176.194 174.700 -0.139 0.000 1.022 122 T CA 0.748 62.679 62.100 -0.282 0.000 0.980 122 T CB 0.905 69.495 68.868 -0.464 0.000 1.044 122 T HN 0.206 nan 8.240 nan 0.000 0.501 123 G N 2.186 110.922 108.800 -0.107 0.000 2.241 123 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.244 123 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.244 123 G C -0.315 174.588 174.900 0.004 0.000 0.998 123 G CA 0.181 45.256 45.100 -0.041 0.000 0.621 123 G HN 0.903 nan 8.290 nan 0.000 0.519 124 D N -0.257 120.162 120.400 0.033 0.000 2.269 124 D HA 0.589 5.228 4.640 -0.000 0.000 0.244 124 D C 0.003 176.422 176.300 0.199 0.000 0.992 124 D CA -0.759 53.307 54.000 0.111 0.000 0.894 124 D CB 1.246 42.121 40.800 0.125 0.000 1.248 124 D HN 0.310 nan 8.370 nan 0.000 0.468 125 Q N 1.077 120.970 119.800 0.154 0.000 2.259 125 Q HA 0.326 4.666 4.340 -0.000 0.000 0.246 125 Q C -0.723 175.357 176.000 0.133 0.000 0.920 125 Q CA -0.807 55.089 55.803 0.154 0.000 0.895 125 Q CB 0.994 29.788 28.738 0.094 0.000 1.220 125 Q HN 0.522 nan 8.270 nan 0.000 0.439 126 L N 3.213 124.488 121.223 0.087 0.000 2.410 126 L HA 0.139 4.479 4.340 -0.000 0.000 0.273 126 L C 0.707 177.578 176.870 0.001 0.000 1.152 126 L CA -0.265 54.551 54.840 -0.040 0.000 0.855 126 L CB 0.633 42.630 42.059 -0.102 0.000 1.129 126 L HN 0.806 nan 8.230 nan 0.000 0.463 127 T N -1.861 112.694 114.554 0.002 0.000 2.856 127 T HA -0.028 4.321 4.350 -0.000 0.000 0.306 127 T C 0.830 175.548 174.700 0.031 0.000 1.062 127 T CA -0.599 61.525 62.100 0.040 0.000 1.083 127 T CB 1.004 69.917 68.868 0.076 0.000 0.984 127 T HN 0.642 nan 8.240 nan 0.000 0.542 128 D N -0.051 120.381 120.400 0.054 0.000 2.149 128 D HA -0.129 4.510 4.640 -0.000 0.000 0.198 128 D C 1.370 177.701 176.300 0.052 0.000 0.990 128 D CA 1.013 55.039 54.000 0.043 0.000 0.839 128 D CB -0.357 40.476 40.800 0.056 0.000 0.948 128 D HN 0.603 nan 8.370 nan 0.000 0.460 129 F N 0.865 120.792 119.950 -0.037 0.000 2.186 129 F HA -0.064 4.463 4.527 -0.001 0.000 0.299 129 F C 1.922 177.683 175.800 -0.064 0.000 1.090 129 F CA 1.155 59.127 58.000 -0.046 0.000 1.307 129 F CB -0.310 38.669 39.000 -0.034 0.000 1.019 129 F HN -0.058 nan 8.300 nan 0.000 0.489 130 N N 0.708 119.262 118.700 -0.242 0.000 2.216 130 N HA -0.166 4.574 4.740 -0.000 0.000 0.183 130 N C 1.911 177.251 175.510 -0.283 0.000 1.017 130 N CA 1.136 53.989 53.050 -0.327 0.000 0.861 130 N CB -0.373 38.001 38.487 -0.188 0.000 0.986 130 N HN 0.373 nan 8.380 nan 0.000 0.428 131 K N 0.874 121.162 120.400 -0.186 0.000 2.148 131 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 131 K C 1.977 178.456 176.600 -0.202 0.000 1.050 131 K CA 1.200 57.395 56.287 -0.154 0.000 0.942 131 K CB -0.242 32.209 32.500 -0.080 0.000 0.724 131 K HN 0.082 nan 8.250 nan 0.000 0.446 132 G N 0.970 109.638 108.800 -0.221 0.000 2.418 132 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.217 132 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.217 132 G C 1.284 176.026 174.900 -0.263 0.000 1.158 132 G CA 0.765 45.733 45.100 -0.220 0.000 0.771 132 G HN 0.301 nan 8.290 nan 0.000 0.545 133 N N 0.170 118.647 118.700 -0.371 0.000 2.331 133 N HA -0.047 4.693 4.740 -0.000 0.000 0.180 133 N C 2.202 177.557 175.510 -0.258 0.000 1.019 133 N CA 0.549 53.396 53.050 -0.338 0.000 0.881 133 N CB -0.076 38.145 38.487 -0.445 0.000 0.972 133 N HN 0.197 nan 8.380 nan 0.000 0.435 134 V N 1.349 121.098 119.914 -0.276 0.000 2.548 134 V HA -0.138 3.982 4.120 -0.000 0.000 0.249 134 V C 2.046 178.020 176.094 -0.201 0.000 1.055 134 V CA 1.297 63.412 62.300 -0.307 0.000 1.065 134 V CB -0.245 31.349 31.823 -0.382 0.000 0.681 134 V HN 0.280 nan 8.190 nan 0.000 0.462 135 K N 0.521 120.825 120.400 -0.161 0.000 2.025 135 K HA -0.077 4.242 4.320 -0.000 0.000 0.207 135 K C 2.351 178.917 176.600 -0.058 0.000 1.049 135 K CA 1.458 57.689 56.287 -0.093 0.000 0.933 135 K CB -0.413 32.007 32.500 -0.135 0.000 0.714 135 K HN 0.443 nan 8.250 nan 0.000 0.438 136 A N 1.829 124.600 122.820 -0.081 0.000 1.902 136 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 136 A C 2.083 179.652 177.584 -0.024 0.000 1.181 136 A CA 1.336 53.347 52.037 -0.044 0.000 0.623 136 A CB -0.410 18.554 19.000 -0.059 0.000 0.818 136 A HN 0.209 nan 8.150 nan 0.000 0.443 137 R N -0.984 119.484 120.500 -0.053 0.000 2.092 137 R HA -0.071 4.269 4.340 -0.000 0.000 0.231 137 R C 2.162 178.442 176.300 -0.033 0.000 1.119 137 R CA 1.690 57.769 56.100 -0.035 0.000 0.970 137 R CB -0.700 29.556 30.300 -0.072 0.000 0.864 137 R HN 0.502 nan 8.270 nan 0.000 0.440 138 T N 0.730 115.258 114.554 -0.045 0.000 2.821 138 T HA -0.075 4.274 4.350 -0.000 0.000 0.267 138 T C 1.742 176.446 174.700 0.006 0.000 1.046 138 T CA 1.019 63.113 62.100 -0.010 0.000 1.139 138 T CB -0.069 68.817 68.868 0.031 0.000 0.871 138 T HN 0.275 nan 8.240 nan 0.000 0.454 139 R N 0.632 121.145 120.500 0.022 0.000 2.096 139 R HA 0.026 4.365 4.340 -0.000 0.000 0.235 139 R C 2.529 178.841 176.300 0.020 0.000 1.127 139 R CA 1.018 57.133 56.100 0.026 0.000 0.968 139 R CB -0.396 29.930 30.300 0.043 0.000 0.861 139 R HN 0.321 nan 8.270 nan 0.000 0.440 140 M N 1.068 120.697 119.600 0.048 0.000 2.117 140 M HA -0.151 4.329 4.480 -0.000 0.000 0.262 140 M C 1.986 178.373 176.300 0.145 0.000 1.065 140 M CA 1.729 57.103 55.300 0.122 0.000 1.114 140 M CB -0.274 32.397 32.600 0.117 0.000 1.361 140 M HN 0.117 nan 8.290 nan 0.000 0.408 141 I N 0.603 121.199 120.570 0.043 0.000 2.179 141 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 141 I C 2.635 178.722 176.117 -0.050 0.000 1.088 141 I CA 1.232 62.542 61.300 0.017 0.000 1.357 141 I CB -0.656 37.332 38.000 -0.021 0.000 1.051 141 I HN 0.342 nan 8.210 nan 0.000 0.409 142 A N 0.023 122.732 122.820 -0.185 0.000 1.917 142 A HA -0.305 4.015 4.320 -0.000 0.000 0.219 142 A C 2.251 179.707 177.584 -0.212 0.000 1.182 142 A CA 1.890 53.676 52.037 -0.419 0.000 0.633 142 A CB -0.683 17.969 19.000 -0.579 0.000 0.819 142 A HN 0.483 nan 8.150 nan 0.000 0.448 143 Q N -2.104 117.638 119.800 -0.096 0.000 2.079 143 Q HA -0.151 4.189 4.340 -0.000 0.000 0.200 143 Q C 1.880 177.799 176.000 -0.136 0.000 0.974 143 Q CA 1.687 57.431 55.803 -0.098 0.000 0.840 143 Q CB -0.242 28.446 28.738 -0.082 0.000 0.898 143 Q HN 0.825 nan 8.270 nan 0.000 0.430 144 Y N -0.251 120.016 120.300 -0.055 0.000 2.352 144 Y HA -0.152 4.398 4.550 -0.000 0.000 0.292 144 Y C 2.158 178.037 175.900 -0.035 0.000 1.136 144 Y CA 0.888 58.967 58.100 -0.036 0.000 1.227 144 Y CB -0.108 38.334 38.460 -0.030 0.000 0.991 144 Y HN 0.164 nan 8.280 nan 0.000 0.545 145 A N 0.013 122.867 122.820 0.055 0.000 1.872 145 A HA -0.118 4.201 4.320 -0.000 0.000 0.214 145 A C 2.189 179.791 177.584 0.030 0.000 1.187 145 A CA 1.434 53.489 52.037 0.030 0.000 0.614 145 A CB -0.832 18.156 19.000 -0.020 0.000 0.826 145 A HN 0.425 nan 8.150 nan 0.000 0.442 146 I N -0.271 120.303 120.570 0.007 0.000 2.142 146 I HA -0.205 3.965 4.170 -0.000 0.000 0.240 146 I C 2.760 178.861 176.117 -0.028 0.000 1.078 146 I CA 1.262 62.581 61.300 0.033 0.000 1.343 146 I CB -0.787 37.201 38.000 -0.020 0.000 1.046 146 I HN 0.398 nan 8.210 nan 0.000 0.405 147 G N 0.410 109.156 108.800 -0.090 0.000 2.442 147 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.219 147 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.219 147 G C 1.665 176.539 174.900 -0.044 0.000 1.141 147 G CA 0.922 45.957 45.100 -0.109 0.000 0.763 147 G HN 0.530 nan 8.290 nan 0.000 0.554 148 G N -0.606 108.195 108.800 0.002 0.000 2.448 148 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.218 148 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.218 148 G C 1.789 176.709 174.900 0.033 0.000 1.135 148 G CA 0.645 45.766 45.100 0.035 0.000 0.784 148 G HN 0.418 nan 8.290 nan 0.000 0.543 149 Q N -0.060 119.766 119.800 0.043 0.000 2.212 149 Q HA 0.022 4.362 4.340 -0.000 0.000 0.199 149 Q C 1.678 177.709 176.000 0.053 0.000 0.950 149 Q CA 0.704 56.543 55.803 0.059 0.000 0.863 149 Q CB 0.231 29.027 28.738 0.097 0.000 0.944 149 Q HN 0.429 nan 8.270 nan 0.000 0.465 150 E N -0.523 119.697 120.200 0.033 0.000 2.481 150 E HA 0.145 4.494 4.350 -0.000 0.000 0.198 150 E C 0.543 177.126 176.600 -0.028 0.000 1.027 150 E CA 0.344 56.751 56.400 0.011 0.000 0.900 150 E CB 0.882 30.575 29.700 -0.011 0.000 0.993 150 E HN 0.394 nan 8.360 nan 0.000 0.482 151 G N 1.935 110.717 108.800 -0.030 0.000 2.256 151 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.272 151 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.272 151 G C -0.018 174.831 174.900 -0.084 0.000 1.076 151 G CA 0.390 45.462 45.100 -0.046 0.000 0.882 151 G HN 0.163 nan 8.290 nan 0.000 0.497 152 L N -1.138 120.027 121.223 -0.097 0.000 2.319 152 L HA 0.731 5.070 4.340 -0.000 0.000 0.267 152 L C 0.719 177.523 176.870 -0.110 0.000 1.011 152 L CA -1.336 53.423 54.840 -0.136 0.000 0.818 152 L CB 1.734 43.709 42.059 -0.140 0.000 1.316 152 L HN 0.014 nan 8.230 nan 0.000 0.432 153 L N 1.679 122.847 121.223 -0.092 0.000 2.312 153 L HA 0.380 4.719 4.340 -0.000 0.000 0.281 153 L C -0.355 176.517 176.870 0.002 0.000 1.070 153 L CA -0.796 54.040 54.840 -0.006 0.000 0.805 153 L CB 1.726 43.853 42.059 0.113 0.000 1.174 153 L HN 0.262 nan 8.230 nan 0.000 0.434 154 V N 4.905 124.724 119.914 -0.159 0.000 2.470 154 V HA 0.154 4.274 4.120 -0.000 0.000 0.276 154 V C 0.425 176.478 176.094 -0.067 0.000 1.040 154 V CA -0.277 61.900 62.300 -0.206 0.000 1.008 154 V CB 0.935 32.405 31.823 -0.589 0.000 0.990 154 V HN 0.481 nan 8.190 nan 0.000 0.477 155 L N 4.372 125.577 121.223 -0.031 0.000 2.350 155 L HA 0.635 4.975 4.340 -0.000 0.000 0.275 155 L C 0.892 177.733 176.870 -0.047 0.000 1.099 155 L CA 0.091 54.891 54.840 -0.067 0.000 0.808 155 L CB 1.124 43.109 42.059 -0.122 0.000 1.149 155 L HN 0.775 nan 8.230 nan 0.000 0.442 156 G N -0.492 108.275 108.800 -0.056 0.000 2.400 156 G HA2 0.437 4.396 3.960 -0.000 0.000 0.333 156 G HA3 0.437 4.396 3.960 -0.000 0.000 0.333 156 G C 0.413 175.284 174.900 -0.047 0.000 1.143 156 G CA -0.235 44.836 45.100 -0.048 0.000 0.914 156 G HN 0.644 nan 8.290 nan 0.000 0.480 157 T N -1.130 113.406 114.554 -0.030 0.000 3.186 157 T HA 0.140 4.489 4.350 -0.000 0.000 0.257 157 T C 0.334 175.071 174.700 0.061 0.000 1.029 157 T CA -0.288 61.819 62.100 0.013 0.000 0.916 157 T CB -0.057 68.836 68.868 0.041 0.000 1.041 157 T HN 0.405 nan 8.240 nan 0.000 0.562 158 D N 2.525 122.901 120.400 -0.039 0.000 2.455 158 D HA 0.254 4.893 4.640 -0.000 0.000 0.241 158 D C 0.167 176.496 176.300 0.048 0.000 1.138 158 D CA 0.250 54.194 54.000 -0.094 0.000 0.877 158 D CB 0.387 41.032 40.800 -0.257 0.000 1.187 158 D HN 0.804 nan 8.370 nan 0.000 0.451 159 H N 0.172 119.222 119.070 -0.033 0.000 2.966 159 H HA 0.647 5.203 4.556 -0.000 0.000 0.330 159 H C 0.409 175.770 175.328 0.055 0.000 1.292 159 H CA -0.611 55.439 56.048 0.003 0.000 1.127 159 H CB 0.999 30.760 29.762 -0.002 0.000 1.863 159 H HN 0.207 nan 8.280 nan 0.000 0.543 160 A N 0.958 123.859 122.820 0.134 0.000 1.908 160 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 160 A C 2.338 179.982 177.584 0.100 0.000 1.181 160 A CA 2.111 54.212 52.037 0.107 0.000 0.627 160 A CB -1.565 17.511 19.000 0.126 0.000 0.818 160 A HN 0.951 nan 8.150 nan 0.000 0.445 161 A N 0.187 123.117 122.820 0.183 0.000 2.131 161 A HA -0.124 4.195 4.320 -0.000 0.000 0.220 161 A C 1.736 179.415 177.584 0.158 0.000 1.158 161 A CA 1.678 53.862 52.037 0.245 0.000 0.665 161 A CB -0.507 18.768 19.000 0.458 0.000 0.795 161 A HN 0.821 nan 8.150 nan 0.000 0.460 162 E N -1.739 118.385 120.200 -0.127 0.000 2.485 162 E HA 0.434 4.784 4.350 -0.000 0.000 0.213 162 E C 1.754 178.456 176.600 0.171 0.000 0.923 162 E CA 0.436 56.878 56.400 0.070 0.000 1.054 162 E CB -0.194 29.547 29.700 0.070 0.000 1.077 162 E HN 0.337 nan 8.360 nan 0.000 0.509 163 A N 2.001 124.874 122.820 0.088 0.000 1.898 163 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 163 A C 2.467 180.183 177.584 0.219 0.000 1.181 163 A CA 1.496 53.642 52.037 0.182 0.000 0.620 163 A CB -0.813 18.252 19.000 0.109 0.000 0.819 163 A HN 0.134 nan 8.150 nan 0.000 0.442 164 V N 0.401 120.447 119.914 0.220 0.000 2.490 164 V HA -0.200 3.919 4.120 -0.000 0.000 0.250 164 V C 2.533 178.768 176.094 0.235 0.000 1.061 164 V CA 2.237 64.723 62.300 0.309 0.000 1.064 164 V CB -1.768 30.160 31.823 0.174 0.000 0.670 164 V HN 0.786 nan 8.190 nan 0.000 0.461 165 T N -2.729 111.902 114.554 0.127 0.000 3.086 165 T HA 0.359 4.708 4.350 -0.000 0.000 0.250 165 T C 1.539 176.271 174.700 0.054 0.000 1.074 165 T CA 0.556 62.691 62.100 0.059 0.000 0.988 165 T CB 0.390 69.245 68.868 -0.022 0.000 0.988 165 T HN 1.043 nan 8.240 nan 0.000 0.530 166 G N 1.590 110.415 108.800 0.042 0.000 2.283 166 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.280 166 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.280 166 G C -0.110 174.656 174.900 -0.223 0.000 1.029 166 G CA 0.084 45.062 45.100 -0.203 0.000 0.840 166 G HN 0.592 nan 8.290 nan 0.000 0.505 167 F N 1.789 121.696 119.950 -0.071 0.000 2.659 167 F HA 0.555 5.082 4.527 -0.000 0.000 0.360 167 F C 0.532 176.426 175.800 0.156 0.000 1.218 167 F CA -1.412 56.591 58.000 0.005 0.000 1.317 167 F CB -0.875 38.166 39.000 0.067 0.000 1.697 167 F HN 0.314 nan 8.300 nan 0.000 0.637 168 F N -1.585 118.265 119.950 -0.166 0.000 2.741 168 F HA 0.568 5.094 4.527 -0.000 0.000 0.313 168 F C -0.956 174.737 175.800 -0.179 0.000 1.153 168 F CA -1.371 56.511 58.000 -0.198 0.000 0.931 168 F CB 0.522 39.457 39.000 -0.108 0.000 1.335 168 F HN -0.321 nan 8.300 nan 0.000 0.460 169 T N 1.395 116.000 114.554 0.085 0.000 2.744 169 T HA 0.241 4.590 4.350 -0.000 0.000 0.291 169 T C -0.382 174.349 174.700 0.051 0.000 0.957 169 T CA -0.656 61.423 62.100 -0.035 0.000 1.002 169 T CB 0.880 69.707 68.868 -0.068 0.000 0.919 169 T HN 0.671 nan 8.240 nan 0.000 0.468 170 K N 2.776 123.098 120.400 -0.131 0.000 2.453 170 K HA -0.004 4.316 4.320 -0.000 0.000 0.280 170 K C -0.148 176.294 176.600 -0.263 0.000 1.045 170 K CA 0.320 56.434 56.287 -0.290 0.000 1.059 170 K CB -0.199 32.010 32.500 -0.485 0.000 0.901 170 K HN 0.840 nan 8.250 nan 0.000 0.475 171 Y N -0.074 120.266 120.300 0.066 0.000 4.881 171 Y HA -0.353 4.196 4.550 -0.001 0.000 0.241 171 Y C 0.955 176.856 175.900 0.001 0.000 0.985 171 Y CA -0.094 58.013 58.100 0.013 0.000 1.976 171 Y CB -1.721 36.728 38.460 -0.017 0.000 1.528 171 Y HN 0.838 nan 8.280 nan 0.000 0.581 172 G N 0.792 109.666 108.800 0.123 0.000 3.198 172 G HA2 0.083 4.042 3.960 -0.000 0.000 0.203 172 G HA3 0.083 4.042 3.960 -0.000 0.000 0.203 172 G C 0.762 175.710 174.900 0.081 0.000 1.950 172 G CA 0.484 45.623 45.100 0.065 0.000 0.798 172 G HN 0.235 nan 8.290 nan 0.000 0.720 173 D N 0.582 121.020 120.400 0.062 0.000 2.350 173 D HA 0.027 4.667 4.640 -0.000 0.000 0.216 173 D C 2.046 178.345 176.300 -0.002 0.000 0.968 173 D CA 0.978 55.002 54.000 0.041 0.000 0.894 173 D CB -0.762 40.055 40.800 0.028 0.000 0.909 173 D HN 0.387 nan 8.370 nan 0.000 0.520 174 G N 0.069 108.902 108.800 0.054 0.000 2.572 174 G HA2 0.141 4.100 3.960 -0.000 0.000 0.216 174 G HA3 0.141 4.100 3.960 -0.000 0.000 0.216 174 G C 0.873 175.784 174.900 0.019 0.000 1.133 174 G CA 0.196 45.252 45.100 -0.075 0.000 0.791 174 G HN 0.466 nan 8.290 nan 0.000 0.538 175 G N -0.196 108.677 108.800 0.122 0.000 2.320 175 G HA2 0.690 4.650 3.960 -0.000 0.000 0.300 175 G HA3 0.690 4.650 3.960 -0.000 0.000 0.300 175 G C -0.454 174.572 174.900 0.210 0.000 1.126 175 G CA 0.544 45.749 45.100 0.175 0.000 0.896 175 G HN 0.728 nan 8.290 nan 0.000 0.436 176 A N 2.269 125.215 122.820 0.211 0.000 2.511 176 A HA 0.654 4.974 4.320 -0.000 0.000 0.293 176 A C 0.044 177.738 177.584 0.183 0.000 1.098 176 A CA -0.440 51.721 52.037 0.207 0.000 0.643 176 A CB 0.552 19.587 19.000 0.058 0.000 1.302 176 A HN 0.417 nan 8.150 nan 0.000 0.446 177 D N -0.964 119.495 120.400 0.098 0.000 2.269 177 D HA 0.267 4.907 4.640 -0.000 0.000 0.220 177 D C 0.107 176.371 176.300 -0.061 0.000 0.962 177 D CA 1.562 55.605 54.000 0.072 0.000 0.884 177 D CB 0.041 40.888 40.800 0.080 0.000 1.023 177 D HN 0.397 nan 8.370 nan 0.000 0.484 178 L N -0.803 120.344 121.223 -0.127 0.000 2.393 178 L HA 0.533 4.873 4.340 -0.000 0.000 0.260 178 L C -0.947 175.881 176.870 -0.070 0.000 1.002 178 L CA -1.014 53.715 54.840 -0.186 0.000 0.818 178 L CB 1.332 43.113 42.059 -0.463 0.000 1.369 178 L HN -0.252 nan 8.230 nan 0.000 0.412 179 L N 2.681 123.912 121.223 0.013 0.000 2.388 179 L HA 0.496 4.836 4.340 -0.000 0.000 0.267 179 L C -1.625 175.267 176.870 0.036 0.000 0.995 179 L CA -0.943 53.891 54.840 -0.011 0.000 0.864 179 L CB 2.046 44.072 42.059 -0.055 0.000 1.216 179 L HN 0.545 nan 8.230 nan 0.000 0.430 180 P HA 0.004 nan 4.420 nan 0.000 0.236 180 P C 0.923 178.203 177.300 -0.033 0.000 1.177 180 P CA 0.644 63.774 63.100 0.049 0.000 0.773 180 P CB 0.612 32.293 31.700 -0.033 0.000 0.878 181 L N -1.019 120.182 121.223 -0.037 0.000 2.640 181 L HA 0.171 4.511 4.340 -0.000 0.000 0.230 181 L C 0.555 177.427 176.870 0.002 0.000 1.123 181 L CA -0.037 54.789 54.840 -0.023 0.000 0.900 181 L CB -0.756 41.298 42.059 -0.009 0.000 1.146 181 L HN -0.212 nan 8.230 nan 0.000 0.484 182 T N 1.484 116.018 114.554 -0.033 0.000 2.800 182 T HA 0.152 4.502 4.350 -0.000 0.000 0.283 182 T C 1.251 175.961 174.700 0.016 0.000 0.999 182 T CA 1.398 63.490 62.100 -0.014 0.000 1.176 182 T CB 0.451 69.276 68.868 -0.072 0.000 0.973 182 T HN 0.674 nan 8.240 nan 0.000 0.519 183 G N 2.961 111.807 108.800 0.077 0.000 2.176 183 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.253 183 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.253 183 G C 0.090 175.031 174.900 0.068 0.000 0.979 183 G CA -0.349 44.803 45.100 0.088 0.000 0.641 183 G HN 0.669 nan 8.290 nan 0.000 0.530 184 L N 2.010 123.276 121.223 0.072 0.000 2.312 184 L HA 0.552 4.892 4.340 -0.000 0.000 0.281 184 L C 1.533 178.466 176.870 0.104 0.000 1.070 184 L CA -0.148 54.720 54.840 0.047 0.000 0.805 184 L CB 1.332 43.387 42.059 -0.008 0.000 1.174 184 L HN 0.394 nan 8.230 nan 0.000 0.434 185 T N -1.111 113.486 114.554 0.072 0.000 2.788 185 T HA 0.159 4.509 4.350 -0.000 0.000 0.280 185 T C 0.893 175.619 174.700 0.043 0.000 0.984 185 T CA -0.662 61.506 62.100 0.113 0.000 0.972 185 T CB 1.478 70.396 68.868 0.083 0.000 1.039 185 T HN 0.429 nan 8.240 nan 0.000 0.530 186 K N 0.300 120.731 120.400 0.052 0.000 2.057 186 K HA -0.036 4.283 4.320 -0.000 0.000 0.206 186 K C 2.589 179.127 176.600 -0.103 0.000 1.050 186 K CA 1.489 57.714 56.287 -0.103 0.000 0.935 186 K CB -0.314 32.084 32.500 -0.171 0.000 0.715 186 K HN 0.758 nan 8.250 nan 0.000 0.439 187 R N -0.178 120.299 120.500 -0.037 0.000 2.148 187 R HA -0.054 4.286 4.340 -0.000 0.000 0.223 187 R C 2.034 178.287 176.300 -0.078 0.000 1.088 187 R CA 1.330 57.400 56.100 -0.051 0.000 0.985 187 R CB -0.423 29.869 30.300 -0.014 0.000 0.880 187 R HN 0.196 nan 8.270 nan 0.000 0.451 188 Q N 0.661 120.424 119.800 -0.062 0.000 2.172 188 Q HA 0.002 4.341 4.340 -0.000 0.000 0.200 188 Q C 2.237 178.175 176.000 -0.103 0.000 0.964 188 Q CA 1.314 57.075 55.803 -0.070 0.000 0.855 188 Q CB -0.021 28.692 28.738 -0.042 0.000 0.918 188 Q HN 0.636 nan 8.270 nan 0.000 0.444 189 G N 0.937 109.659 108.800 -0.131 0.000 2.402 189 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.216 189 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.216 189 G C 1.352 176.148 174.900 -0.173 0.000 1.162 189 G CA 0.609 45.613 45.100 -0.160 0.000 0.777 189 G HN 0.199 nan 8.290 nan 0.000 0.539 190 R N -0.172 120.205 120.500 -0.205 0.000 2.105 190 R HA -0.088 4.252 4.340 -0.000 0.000 0.239 190 R C 2.495 178.564 176.300 -0.386 0.000 1.135 190 R CA 1.883 57.789 56.100 -0.323 0.000 0.967 190 R CB -0.480 29.643 30.300 -0.295 0.000 0.861 190 R HN 0.312 nan 8.270 nan 0.000 0.442 191 T N 0.890 115.295 114.554 -0.248 0.000 2.915 191 T HA -0.077 4.272 4.350 -0.000 0.000 0.269 191 T C 1.487 176.097 174.700 -0.149 0.000 1.071 191 T CA 0.789 62.773 62.100 -0.194 0.000 1.132 191 T CB -0.010 68.782 68.868 -0.126 0.000 0.878 191 T HN 0.077 nan 8.240 nan 0.000 0.479 192 L N 0.382 121.529 121.223 -0.127 0.000 2.131 192 L HA 0.205 4.545 4.340 -0.000 0.000 0.206 192 L C 2.222 179.053 176.870 -0.064 0.000 1.087 192 L CA 1.140 55.934 54.840 -0.077 0.000 0.767 192 L CB -0.579 41.444 42.059 -0.060 0.000 0.917 192 L HN 0.238 nan 8.230 nan 0.000 0.441 193 L N -0.862 120.295 121.223 -0.111 0.000 2.083 193 L HA -0.253 4.086 4.340 -0.000 0.000 0.209 193 L C 2.541 179.339 176.870 -0.120 0.000 1.083 193 L CA 1.273 56.057 54.840 -0.094 0.000 0.752 193 L CB -0.414 41.572 42.059 -0.121 0.000 0.899 193 L HN 0.280 nan 8.230 nan 0.000 0.433 194 K N -0.441 119.825 120.400 -0.222 0.000 2.057 194 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 194 K C 2.012 178.581 176.600 -0.052 0.000 1.049 194 K CA 1.049 57.238 56.287 -0.163 0.000 0.931 194 K CB -0.041 32.322 32.500 -0.229 0.000 0.714 194 K HN 0.251 nan 8.250 nan 0.000 0.440 195 E N 1.012 121.185 120.200 -0.044 0.000 2.077 195 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 195 E C 2.021 178.647 176.600 0.043 0.000 0.989 195 E CA 0.965 57.363 56.400 -0.004 0.000 0.800 195 E CB -0.148 29.546 29.700 -0.010 0.000 0.746 195 E HN 0.309 nan 8.360 nan 0.000 0.452 196 L N -0.369 120.903 121.223 0.082 0.000 2.456 196 L HA -0.014 4.326 4.340 -0.000 0.000 0.224 196 L C 1.329 178.368 176.870 0.282 0.000 1.148 196 L CA 0.650 55.606 54.840 0.194 0.000 0.825 196 L CB -0.344 41.904 42.059 0.314 0.000 0.937 196 L HN 0.249 nan 8.230 nan 0.000 0.450 197 G N 0.053 108.947 108.800 0.156 0.000 2.149 197 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.235 197 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.235 197 G C 0.326 175.254 174.900 0.048 0.000 1.018 197 G CA -0.045 45.138 45.100 0.137 0.000 0.728 197 G HN 0.508 nan 8.290 nan 0.000 0.508 198 A N -0.024 122.659 122.820 -0.230 0.000 2.425 198 A HA 0.670 4.990 4.320 -0.000 0.000 0.242 198 A C -1.476 175.921 177.584 -0.311 0.000 1.077 198 A CA -0.648 50.896 52.037 -0.822 0.000 0.781 198 A CB 0.241 18.712 19.000 -0.882 0.000 1.020 198 A HN 0.213 nan 8.150 nan 0.000 0.494 199 P HA 0.166 nan 4.420 nan 0.000 0.276 199 P C 0.543 177.638 177.300 -0.342 0.000 1.235 199 P CA -0.166 62.806 63.100 -0.214 0.000 0.772 199 P CB 0.803 32.407 31.700 -0.160 0.000 0.871 200 E N 4.047 123.999 120.200 -0.414 0.000 2.171 200 E HA -0.287 4.063 4.350 -0.000 0.000 0.197 200 E C 1.694 177.837 176.600 -0.763 0.000 0.997 200 E CA 0.810 56.663 56.400 -0.911 0.000 0.810 200 E CB -0.323 29.062 29.700 -0.526 0.000 0.738 200 E HN 0.301 nan 8.360 nan 0.000 0.467 201 R N 0.830 121.096 120.500 -0.390 0.000 2.127 201 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 201 R C 2.328 178.479 176.300 -0.249 0.000 1.134 201 R CA 1.397 57.342 56.100 -0.258 0.000 0.975 201 R CB -0.253 29.958 30.300 -0.148 0.000 0.865 201 R HN 0.316 nan 8.270 nan 0.000 0.447 202 L N -0.163 120.895 121.223 -0.274 0.000 2.141 202 L HA -0.161 4.178 4.340 -0.000 0.000 0.209 202 L C 1.821 178.631 176.870 -0.101 0.000 1.094 202 L CA 1.089 55.831 54.840 -0.162 0.000 0.763 202 L CB -0.281 41.693 42.059 -0.140 0.000 0.908 202 L HN 0.357 nan 8.230 nan 0.000 0.437 203 Y N -3.734 116.510 120.300 -0.094 0.000 2.445 203 Y HA 0.320 4.869 4.550 -0.000 0.000 0.247 203 Y C 1.696 177.559 175.900 -0.063 0.000 1.129 203 Y CA -0.318 57.729 58.100 -0.087 0.000 1.251 203 Y CB -0.492 37.904 38.460 -0.106 0.000 1.176 203 Y HN -0.107 nan 8.280 nan 0.000 0.522 204 L N 1.550 122.656 121.223 -0.195 0.000 2.477 204 L HA 0.110 4.450 4.340 -0.000 0.000 0.220 204 L C 0.975 177.823 176.870 -0.037 0.000 1.106 204 L CA 0.112 54.903 54.840 -0.082 0.000 0.851 204 L CB -0.111 41.845 42.059 -0.171 0.000 0.994 204 L HN 0.202 nan 8.230 nan 0.000 0.462 205 K N 0.560 120.932 120.400 -0.047 0.000 2.180 205 K HA 0.142 4.462 4.320 -0.000 0.000 0.251 205 K C -0.215 176.398 176.600 0.022 0.000 1.014 205 K CA -0.570 55.709 56.287 -0.013 0.000 0.913 205 K CB 0.830 33.320 32.500 -0.017 0.000 1.008 205 K HN -0.147 nan 8.250 nan 0.000 0.490 206 E N 1.786 122.009 120.200 0.040 0.000 2.316 206 E HA 0.162 4.512 4.350 -0.000 0.000 0.275 206 E C -2.162 174.493 176.600 0.091 0.000 1.029 206 E CA -1.842 54.601 56.400 0.072 0.000 0.871 206 E CB 0.802 30.546 29.700 0.074 0.000 1.022 206 E HN 0.460 nan 8.360 nan 0.000 0.418 207 P HA 0.078 nan 4.420 nan 0.000 0.271 207 P C -0.451 176.972 177.300 0.205 0.000 1.216 207 P CA 0.178 63.370 63.100 0.152 0.000 0.771 207 P CB 0.774 32.572 31.700 0.164 0.000 0.864 208 T N 0.644 115.310 114.554 0.186 0.000 2.889 208 T HA 0.569 4.919 4.350 -0.000 0.000 0.315 208 T C 0.404 175.200 174.700 0.161 0.000 1.291 208 T CA -0.118 62.096 62.100 0.190 0.000 1.028 208 T CB 1.083 70.030 68.868 0.131 0.000 1.235 208 T HN 0.139 nan 8.240 nan 0.000 0.491 209 A N 2.099 125.006 122.820 0.145 0.000 2.044 209 A HA 0.343 4.662 4.320 -0.000 0.000 0.213 209 A C 0.957 178.568 177.584 0.044 0.000 1.169 209 A CA 1.275 53.350 52.037 0.063 0.000 0.724 209 A CB -0.589 18.392 19.000 -0.030 0.000 0.840 209 A HN 1.068 nan 8.150 nan 0.000 0.463 210 D N -1.229 119.206 120.400 0.059 0.000 2.686 210 D HA -0.149 4.490 4.640 -0.000 0.000 0.235 210 D C 0.236 176.542 176.300 0.009 0.000 1.160 210 D CA 0.688 54.714 54.000 0.043 0.000 0.645 210 D CB -1.449 39.381 40.800 0.050 0.000 1.039 210 D HN 0.467 nan 8.370 nan 0.000 0.423 211 L N -0.705 120.514 121.223 -0.008 0.000 2.640 211 L HA 0.235 4.575 4.340 -0.000 0.000 0.230 211 L C 0.760 177.591 176.870 -0.064 0.000 1.123 211 L CA -0.116 54.690 54.840 -0.057 0.000 0.900 211 L CB 0.129 42.140 42.059 -0.080 0.000 1.146 211 L HN 0.085 nan 8.230 nan 0.000 0.484 212 L N -0.251 120.962 121.223 -0.016 0.000 2.307 212 L HA 0.301 4.641 4.340 -0.000 0.000 0.284 212 L C 0.538 177.405 176.870 -0.004 0.000 1.023 212 L CA -0.459 54.380 54.840 -0.002 0.000 0.810 212 L CB 1.789 43.872 42.059 0.041 0.000 1.231 212 L HN -0.036 nan 8.230 nan 0.000 0.423 213 D N 0.705 121.100 120.400 -0.009 0.000 2.271 213 D HA -0.105 4.535 4.640 -0.000 0.000 0.206 213 D C 1.504 177.820 176.300 0.027 0.000 0.967 213 D CA 0.822 54.830 54.000 0.012 0.000 0.867 213 D CB 0.598 41.408 40.800 0.016 0.000 0.960 213 D HN 0.676 nan 8.370 nan 0.000 0.509 214 E N 0.697 120.914 120.200 0.028 0.000 2.107 214 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 214 E C 0.044 176.664 176.600 0.033 0.000 0.982 214 E CA 0.846 57.266 56.400 0.032 0.000 0.809 214 E CB 0.340 30.061 29.700 0.035 0.000 0.756 214 E HN -0.021 nan 8.360 nan 0.000 0.459 215 K N 1.138 121.560 120.400 0.036 0.000 2.814 215 K HA 0.253 4.573 4.320 -0.000 0.000 0.205 215 K C -2.662 173.964 176.600 0.043 0.000 1.093 215 K CA -1.510 54.800 56.287 0.039 0.000 1.035 215 K CB 2.046 34.570 32.500 0.040 0.000 1.220 215 K HN 0.063 nan 8.250 nan 0.000 0.576 216 P HA 0.018 nan 4.420 nan 0.000 0.274 216 P C -0.315 177.014 177.300 0.048 0.000 1.237 216 P CA 0.125 63.251 63.100 0.042 0.000 0.793 216 P CB 0.897 32.621 31.700 0.041 0.000 0.977 217 Q N -2.549 117.283 119.800 0.054 0.000 2.452 217 Q HA -0.244 4.096 4.340 -0.000 0.000 0.248 217 Q C 0.267 176.309 176.000 0.069 0.000 0.874 217 Q CA 1.141 56.979 55.803 0.060 0.000 1.208 217 Q CB -2.297 26.471 28.738 0.049 0.000 1.569 217 Q HN 0.720 nan 8.270 nan 0.000 0.579 218 Q N 1.799 121.644 119.800 0.075 0.000 2.262 218 Q HA 0.246 4.586 4.340 -0.000 0.000 0.272 218 Q C 0.092 176.161 176.000 0.115 0.000 1.076 218 Q CA 0.411 56.264 55.803 0.083 0.000 0.905 218 Q CB 0.585 29.372 28.738 0.083 0.000 1.182 218 Q HN 0.338 nan 8.270 nan 0.000 0.390 219 S N 3.367 119.128 115.700 0.103 0.000 2.573 219 S HA -0.021 4.449 4.470 -0.000 0.000 0.277 219 S C 0.395 175.083 174.600 0.146 0.000 1.346 219 S CA -0.284 57.992 58.200 0.126 0.000 1.034 219 S CB 0.804 64.062 63.200 0.096 0.000 0.879 219 S HN 0.699 nan 8.310 nan 0.000 0.528 220 D N 1.662 122.181 120.400 0.198 0.000 2.117 220 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 220 D C 1.692 177.892 176.300 -0.167 0.000 0.987 220 D CA 1.615 55.678 54.000 0.105 0.000 0.829 220 D CB -0.433 40.488 40.800 0.201 0.000 0.961 220 D HN 0.836 nan 8.370 nan 0.000 0.460 221 E N -0.070 120.066 120.200 -0.107 0.000 2.331 221 E HA -0.105 4.244 4.350 -0.000 0.000 0.199 221 E C 1.670 178.204 176.600 -0.110 0.000 1.008 221 E CA 0.891 57.193 56.400 -0.162 0.000 0.843 221 E CB 0.000 29.653 29.700 -0.079 0.000 0.761 221 E HN 0.239 nan 8.360 nan 0.000 0.507 222 T N 0.346 114.872 114.554 -0.048 0.000 2.896 222 T HA -0.102 4.247 4.350 -0.000 0.000 0.263 222 T C 1.750 176.428 174.700 -0.037 0.000 1.050 222 T CA 1.074 63.159 62.100 -0.025 0.000 1.140 222 T CB 0.025 68.903 68.868 0.016 0.000 0.877 222 T HN 0.110 nan 8.240 nan 0.000 0.457 223 E N 1.082 121.263 120.200 -0.031 0.000 2.033 223 E HA 0.053 4.403 4.350 -0.000 0.000 0.189 223 E C 2.041 178.575 176.600 -0.110 0.000 0.979 223 E CA 0.797 57.190 56.400 -0.011 0.000 0.802 223 E CB -0.367 29.424 29.700 0.152 0.000 0.763 223 E HN 0.357 nan 8.360 nan 0.000 0.449 224 L N -1.039 120.023 121.223 -0.268 0.000 2.046 224 L HA 0.012 4.352 4.340 -0.000 0.000 0.208 224 L C 1.882 178.627 176.870 -0.209 0.000 1.077 224 L CA 1.144 55.796 54.840 -0.314 0.000 0.747 224 L CB -0.376 41.366 42.059 -0.528 0.000 0.896 224 L HN 0.552 nan 8.230 nan 0.000 0.432 225 G N -0.209 108.482 108.800 -0.182 0.000 2.176 225 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.232 225 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.232 225 G C 0.157 174.973 174.900 -0.140 0.000 0.986 225 G CA 0.170 45.190 45.100 -0.133 0.000 0.643 225 G HN 0.335 nan 8.290 nan 0.000 0.522 226 I N -0.104 120.352 120.570 -0.190 0.000 3.074 226 I HA 0.723 4.893 4.170 -0.000 0.000 0.310 226 I C 0.363 176.350 176.117 -0.217 0.000 1.153 226 I CA -0.832 60.361 61.300 -0.178 0.000 0.993 226 I CB 2.124 40.010 38.000 -0.191 0.000 1.237 226 I HN 0.234 nan 8.210 nan 0.000 0.443 227 S N 0.737 116.343 115.700 -0.156 0.000 2.690 227 S HA 0.445 4.914 4.470 -0.000 0.000 0.291 227 S C 0.422 174.941 174.600 -0.136 0.000 1.138 227 S CA -0.498 57.623 58.200 -0.132 0.000 1.013 227 S CB 0.976 64.156 63.200 -0.034 0.000 1.053 227 S HN 0.626 nan 8.310 nan 0.000 0.539 228 Y N 0.433 120.724 120.300 -0.015 0.000 2.403 228 Y HA -0.105 4.445 4.550 -0.000 0.000 0.291 228 Y C 2.133 178.044 175.900 0.018 0.000 1.143 228 Y CA 1.362 59.466 58.100 0.007 0.000 1.257 228 Y CB -0.085 38.393 38.460 0.030 0.000 0.984 228 Y HN 0.709 nan 8.280 nan 0.000 0.550 229 D N -0.043 120.441 120.400 0.141 0.000 2.149 229 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 229 D C 1.591 177.933 176.300 0.070 0.000 0.972 229 D CA 1.190 55.246 54.000 0.095 0.000 0.835 229 D CB 0.018 40.857 40.800 0.065 0.000 0.966 229 D HN 0.562 nan 8.370 nan 0.000 0.476 230 E N 0.621 120.845 120.200 0.039 0.000 2.072 230 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 230 E C 2.365 178.993 176.600 0.047 0.000 0.982 230 E CA 0.425 56.841 56.400 0.026 0.000 0.803 230 E CB 0.077 29.765 29.700 -0.019 0.000 0.755 230 E HN 0.292 nan 8.360 nan 0.000 0.453 231 I N 1.765 122.351 120.570 0.027 0.000 2.226 231 I HA -0.250 3.919 4.170 -0.000 0.000 0.245 231 I C 1.790 177.996 176.117 0.148 0.000 1.100 231 I CA 1.032 62.364 61.300 0.052 0.000 1.374 231 I CB -0.225 37.786 38.000 0.019 0.000 1.057 231 I HN 0.000 nan 8.210 nan 0.000 0.413 232 D N 0.840 121.330 120.400 0.149 0.000 2.117 232 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 232 D C 1.780 178.141 176.300 0.102 0.000 0.987 232 D CA 1.194 55.273 54.000 0.132 0.000 0.829 232 D CB -0.404 40.465 40.800 0.115 0.000 0.961 232 D HN 0.271 nan 8.370 nan 0.000 0.460 233 D N -0.486 119.971 120.400 0.095 0.000 2.144 233 D HA -0.171 4.469 4.640 -0.000 0.000 0.199 233 D C 1.882 178.230 176.300 0.080 0.000 0.984 233 D CA 0.652 54.694 54.000 0.070 0.000 0.834 233 D CB -0.360 40.479 40.800 0.065 0.000 0.955 233 D HN 0.326 nan 8.370 nan 0.000 0.465 234 Y N 1.047 121.342 120.300 -0.008 0.000 2.184 234 Y HA -0.069 4.481 4.550 -0.000 0.000 0.290 234 Y C 2.196 178.081 175.900 -0.026 0.000 1.129 234 Y CA 1.146 59.233 58.100 -0.023 0.000 1.144 234 Y CB -0.225 38.216 38.460 -0.031 0.000 0.995 234 Y HN -0.114 nan 8.280 nan 0.000 0.513 235 L N 0.105 121.415 121.223 0.145 0.000 2.131 235 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 235 L C 1.730 178.579 176.870 -0.036 0.000 1.092 235 L CA 1.533 56.403 54.840 0.050 0.000 0.759 235 L CB -0.427 41.699 42.059 0.112 0.000 0.903 235 L HN 0.296 nan 8.230 nan 0.000 0.435 236 E N -0.234 119.955 120.200 -0.019 0.000 2.502 236 E HA 0.048 4.398 4.350 -0.000 0.000 0.194 236 E C 1.291 177.851 176.600 -0.068 0.000 1.062 236 E CA 0.469 56.850 56.400 -0.032 0.000 0.867 236 E CB 0.199 29.895 29.700 -0.006 0.000 0.888 236 E HN 0.540 nan 8.360 nan 0.000 0.510 237 G N 2.153 110.878 108.800 -0.126 0.000 2.143 237 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.249 237 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.249 237 G C 0.106 174.943 174.900 -0.106 0.000 0.981 237 G CA 0.078 45.090 45.100 -0.146 0.000 0.665 237 G HN 0.177 nan 8.290 nan 0.000 0.528 238 K N 0.409 120.767 120.400 -0.071 0.000 2.258 238 K HA 0.391 4.711 4.320 -0.000 0.000 0.264 238 K C 0.442 177.020 176.600 -0.036 0.000 1.007 238 K CA -0.292 55.973 56.287 -0.037 0.000 0.941 238 K CB 0.866 33.361 32.500 -0.009 0.000 0.966 238 K HN 0.349 nan 8.250 nan 0.000 0.480 239 E N 2.216 122.403 120.200 -0.022 0.000 2.223 239 E HA 0.128 4.478 4.350 -0.000 0.000 0.282 239 E C -0.732 175.877 176.600 0.015 0.000 1.046 239 E CA -0.650 55.744 56.400 -0.010 0.000 0.857 239 E CB 0.628 30.321 29.700 -0.012 0.000 1.055 239 E HN 0.365 nan 8.360 nan 0.000 0.409 240 V N 1.150 121.088 119.914 0.041 0.000 3.103 240 V HA 0.566 4.686 4.120 -0.000 0.000 0.318 240 V C 0.024 176.146 176.094 0.046 0.000 1.114 240 V CA -1.083 61.251 62.300 0.057 0.000 1.020 240 V CB 1.784 33.675 31.823 0.113 0.000 1.085 240 V HN 0.602 nan 8.190 nan 0.000 0.446 241 S N 1.178 116.897 115.700 0.031 0.000 2.560 241 S HA 0.385 4.855 4.470 -0.000 0.000 0.284 241 S C 1.558 176.169 174.600 0.019 0.000 1.327 241 S CA 0.133 58.343 58.200 0.018 0.000 1.055 241 S CB 1.166 64.370 63.200 0.006 0.000 0.868 241 S HN 1.475 nan 8.310 nan 0.000 0.506 242 A N 3.501 126.330 122.820 0.014 0.000 1.997 242 A HA -0.250 4.070 4.320 -0.000 0.000 0.221 242 A C 2.053 179.635 177.584 -0.003 0.000 1.172 242 A CA 2.096 54.140 52.037 0.012 0.000 0.645 242 A CB -0.701 18.303 19.000 0.007 0.000 0.813 242 A HN 0.936 nan 8.150 nan 0.000 0.454 243 K N -0.759 119.634 120.400 -0.011 0.000 2.211 243 K HA -0.006 4.314 4.320 -0.000 0.000 0.203 243 K C 1.448 178.020 176.600 -0.047 0.000 1.050 243 K CA 1.527 57.798 56.287 -0.027 0.000 0.945 243 K CB -0.372 32.113 32.500 -0.025 0.000 0.732 243 K HN 0.193 nan 8.250 nan 0.000 0.451 244 V N 1.223 121.111 119.914 -0.044 0.000 2.302 244 V HA -0.169 3.951 4.120 -0.000 0.000 0.243 244 V C 2.226 178.231 176.094 -0.149 0.000 1.036 244 V CA 1.766 64.015 62.300 -0.084 0.000 1.020 244 V CB -0.202 31.596 31.823 -0.041 0.000 0.657 244 V HN 0.391 nan 8.190 nan 0.000 0.453 245 S N -0.237 115.422 115.700 -0.069 0.000 2.359 245 S HA -0.324 4.146 4.470 -0.000 0.000 0.222 245 S C 1.997 176.535 174.600 -0.105 0.000 1.038 245 S CA 2.176 60.336 58.200 -0.066 0.000 1.051 245 S CB -0.427 62.839 63.200 0.111 0.000 0.944 245 S HN 0.721 nan 8.310 nan 0.000 0.433 246 E N 1.085 121.254 120.200 -0.050 0.000 2.070 246 E HA -0.229 4.120 4.350 -0.000 0.000 0.197 246 E C 2.145 178.705 176.600 -0.066 0.000 1.004 246 E CA 1.210 57.586 56.400 -0.041 0.000 0.805 246 E CB -0.279 29.405 29.700 -0.026 0.000 0.744 246 E HN 0.477 nan 8.360 nan 0.000 0.451 247 A N 1.036 123.800 122.820 -0.093 0.000 1.858 247 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 247 A C 2.263 179.767 177.584 -0.133 0.000 1.190 247 A CA 1.270 53.245 52.037 -0.103 0.000 0.617 247 A CB -0.746 18.187 19.000 -0.111 0.000 0.827 247 A HN 0.325 nan 8.150 nan 0.000 0.443 248 L N -0.826 120.258 121.223 -0.231 0.000 2.046 248 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 248 L C 2.623 179.392 176.870 -0.168 0.000 1.077 248 L CA 1.706 56.374 54.840 -0.286 0.000 0.747 248 L CB -0.573 41.107 42.059 -0.630 0.000 0.896 248 L HN 0.491 nan 8.230 nan 0.000 0.432 249 E N -0.123 119.978 120.200 -0.164 0.000 2.153 249 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 249 E C 2.126 178.765 176.600 0.065 0.000 0.988 249 E CA 0.991 57.378 56.400 -0.022 0.000 0.811 249 E CB 0.115 29.814 29.700 -0.001 0.000 0.746 249 E HN 0.441 nan 8.360 nan 0.000 0.466 250 K N 0.193 120.606 120.400 0.022 0.000 2.116 250 K HA -0.058 4.262 4.320 -0.000 0.000 0.203 250 K C 2.202 178.831 176.600 0.048 0.000 1.052 250 K CA 0.628 56.938 56.287 0.038 0.000 0.952 250 K CB -0.002 32.502 32.500 0.008 0.000 0.729 250 K HN -0.129 nan 8.250 nan 0.000 0.446 251 R N 0.648 121.165 120.500 0.027 0.000 2.115 251 R HA -0.141 4.199 4.340 -0.000 0.000 0.230 251 R C 2.007 178.343 176.300 0.059 0.000 1.111 251 R CA 1.252 57.364 56.100 0.020 0.000 0.976 251 R CB -0.628 29.662 30.300 -0.016 0.000 0.870 251 R HN 0.262 nan 8.270 nan 0.000 0.445 252 Y N -0.031 120.248 120.300 -0.034 0.000 2.200 252 Y HA -0.089 4.461 4.550 -0.000 0.000 0.290 252 Y C 2.136 178.046 175.900 0.016 0.000 1.137 252 Y CA 2.054 60.146 58.100 -0.013 0.000 1.163 252 Y CB -0.251 38.206 38.460 -0.006 0.000 0.988 252 Y HN 0.061 nan 8.280 nan 0.000 0.518 253 S N 0.818 116.619 115.700 0.169 0.000 2.368 253 S HA -0.202 4.267 4.470 -0.000 0.000 0.225 253 S C 1.843 176.473 174.600 0.049 0.000 1.030 253 S CA 1.693 59.954 58.200 0.100 0.000 0.999 253 S CB -0.486 62.801 63.200 0.146 0.000 0.844 253 S HN 0.675 nan 8.310 nan 0.000 0.459 254 M N 1.121 120.751 119.600 0.050 0.000 2.659 254 M HA 0.126 4.606 4.480 -0.000 0.000 0.243 254 M C 0.971 177.318 176.300 0.078 0.000 1.111 254 M CA 0.928 56.271 55.300 0.072 0.000 1.070 254 M CB -0.690 31.945 32.600 0.058 0.000 1.525 254 M HN 0.216 nan 8.290 nan 0.000 0.517 255 T N -4.231 110.295 114.554 -0.047 0.000 3.182 255 T HA 0.231 4.580 4.350 -0.000 0.000 0.277 255 T C 1.075 175.580 174.700 -0.325 0.000 1.013 255 T CA -0.147 61.841 62.100 -0.187 0.000 0.900 255 T CB 0.273 68.995 68.868 -0.243 0.000 1.098 255 T HN 0.270 nan 8.240 nan 0.000 0.543 256 E N 2.661 122.740 120.200 -0.202 0.000 2.160 256 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 256 E C 2.002 178.339 176.600 -0.438 0.000 0.991 256 E CA 1.505 57.724 56.400 -0.301 0.000 0.810 256 E CB -0.435 29.217 29.700 -0.080 0.000 0.742 256 E HN 0.840 nan 8.360 nan 0.000 0.466 257 H N -0.386 118.572 119.070 -0.186 0.000 2.545 257 H HA 0.030 4.586 4.556 -0.000 0.000 0.282 257 H C 1.123 176.325 175.328 -0.210 0.000 1.020 257 H CA 1.092 57.045 56.048 -0.159 0.000 1.243 257 H CB 0.040 29.904 29.762 0.170 0.000 1.377 257 H HN 0.134 nan 8.280 nan 0.000 0.581 258 K N 0.670 120.635 120.400 -0.726 0.000 2.379 258 K HA 0.137 4.457 4.320 -0.000 0.000 0.194 258 K C 1.326 177.830 176.600 -0.161 0.000 1.031 258 K CA 0.051 56.023 56.287 -0.524 0.000 1.037 258 K CB 0.546 32.577 32.500 -0.783 0.000 0.824 258 K HN 0.254 nan 8.250 nan 0.000 0.516 259 R N 0.452 120.802 120.500 -0.251 0.000 2.546 259 R HA 0.164 4.504 4.340 -0.000 0.000 0.320 259 R C -0.021 176.124 176.300 -0.258 0.000 1.021 259 R CA 0.026 56.031 56.100 -0.158 0.000 1.088 259 R CB 0.638 30.839 30.300 -0.165 0.000 1.278 259 R HN 0.032 nan 8.270 nan 0.000 0.557 260 Q N -0.021 119.571 119.800 -0.346 0.000 2.528 260 Q HA 0.373 4.713 4.340 -0.000 0.000 0.289 260 Q C -0.393 175.540 176.000 -0.111 0.000 1.091 260 Q CA -0.903 54.667 55.803 -0.389 0.000 0.797 260 Q CB 2.382 30.486 28.738 -1.056 0.000 1.466 260 Q HN -0.126 nan 8.270 nan 0.000 0.436 261 V N 1.796 121.721 119.914 0.018 0.000 3.083 261 V HA 0.227 4.347 4.120 -0.000 0.000 0.306 261 V C -2.006 174.230 176.094 0.236 0.000 1.077 261 V CA -1.475 60.907 62.300 0.137 0.000 1.073 261 V CB 0.884 32.793 31.823 0.143 0.000 1.081 261 V HN 0.636 nan 8.190 nan 0.000 0.474 262 P HA 0.036 nan 4.420 nan 0.000 0.263 262 P C -0.638 176.845 177.300 0.305 0.000 1.168 262 P CA 0.310 63.564 63.100 0.255 0.000 0.759 262 P CB 0.223 32.036 31.700 0.187 0.000 0.782 263 A N 2.972 125.971 122.820 0.299 0.000 2.488 263 A HA 0.454 4.774 4.320 -0.000 0.000 0.249 263 A C 0.690 178.282 177.584 0.013 0.000 1.083 263 A CA 0.306 52.437 52.037 0.155 0.000 0.768 263 A CB -0.258 18.599 19.000 -0.239 0.000 1.017 263 A HN 0.563 nan 8.150 nan 0.000 0.496 264 S N 2.563 118.322 115.700 0.099 0.000 2.715 264 S HA 0.509 4.979 4.470 -0.000 0.000 0.307 264 S C 0.988 175.648 174.600 0.101 0.000 1.119 264 S CA -0.113 58.156 58.200 0.115 0.000 0.937 264 S CB 1.104 64.482 63.200 0.297 0.000 1.150 264 S HN 1.041 nan 8.310 nan 0.000 0.521 265 M N -0.300 119.257 119.600 -0.071 0.000 2.557 265 M HA 0.196 4.675 4.480 -0.000 0.000 0.259 265 M C 0.036 176.199 176.300 -0.228 0.000 1.086 265 M CA 1.408 56.622 55.300 -0.144 0.000 1.096 265 M CB -0.930 31.441 32.600 -0.381 0.000 1.424 265 M HN 0.578 nan 8.290 nan 0.000 0.488 266 F N 1.092 121.131 119.950 0.149 0.000 2.797 266 F HA 0.263 4.790 4.527 -0.000 0.000 0.302 266 F C 0.166 176.023 175.800 0.095 0.000 1.130 266 F CA -0.327 57.732 58.000 0.098 0.000 1.387 266 F CB -0.195 38.855 39.000 0.085 0.000 1.107 266 F HN 0.109 nan 8.300 nan 0.000 0.577 267 D N 0.536 121.093 120.400 0.261 0.000 2.168 267 D HA 0.088 4.728 4.640 -0.000 0.000 0.246 267 D C 0.460 176.629 176.300 -0.219 0.000 1.050 267 D CA -0.067 54.024 54.000 0.152 0.000 0.857 267 D CB 1.644 42.583 40.800 0.231 0.000 1.169 267 D HN 0.066 nan 8.370 nan 0.000 0.453 268 D N 1.571 121.852 120.400 -0.199 0.000 2.262 268 D HA -0.061 4.579 4.640 -0.000 0.000 0.212 268 D C 2.203 178.272 176.300 -0.386 0.000 0.964 268 D CA 0.195 53.975 54.000 -0.366 0.000 0.875 268 D CB 0.057 40.774 40.800 -0.139 0.000 0.996 268 D HN 0.665 nan 8.370 nan 0.000 0.497 269 W N 2.238 123.509 121.300 -0.047 0.000 2.279 269 W HA -0.229 4.431 4.660 -0.001 0.000 0.298 269 W C 1.631 178.191 176.519 0.068 0.000 1.228 269 W CA 1.098 58.463 57.345 0.033 0.000 1.230 269 W CB -1.550 27.974 29.460 0.107 0.000 1.138 269 W HN 0.237 nan 8.180 nan 0.000 0.532 270 W N 1.772 122.711 121.300 -0.602 0.000 2.812 270 W HA 0.283 4.943 4.660 -0.000 0.000 0.263 270 W C 0.897 177.266 176.519 -0.250 0.000 1.284 270 W CA -0.174 56.854 57.345 -0.528 0.000 1.430 270 W CB -0.926 27.879 29.460 -1.091 0.000 1.088 270 W HN -0.293 nan 8.180 nan 0.000 0.623 271 K N 0.000 119.807 120.400 -0.989 0.000 2.780 271 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 271 K CA 0.000 55.756 56.287 -0.886 0.000 0.838 271 K CB 0.000 31.920 32.500 -0.967 0.000 1.064 271 K HN 0.000 nan 8.250 nan 0.000 0.543