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 2ai9_1_A DATA FIRST_RESID 0 DATA SEQUENCE MLTMKDIIRD GHPTLRQKAA ELELPLTKEE KETLIAMREF LVNSQDEEIA DATA SEQUENCE KRYGLRSGVG LAAPQINISK RMIAVLIPDD GSGKSYDYML VNPKIVSHSV DATA SEQUENCE QEAYLPTGEG CLSVDDNVAG LVHRHNRITI KAKDIEGNDI QLRLKGYPAI DATA SEQUENCE VFQHEIDHLN GVMFYDHIDK NHPLQPHTDA VEV 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.310 176.300 0.017 0.000 1.140 0 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 0 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 1 L N 2.757 124.010 121.223 0.051 0.000 2.367 1 L HA 0.646 4.986 4.340 -0.000 0.000 0.275 1 L C 0.566 177.549 176.870 0.187 0.000 1.129 1 L CA 0.032 54.908 54.840 0.060 0.000 0.839 1 L CB 1.181 43.227 42.059 -0.022 0.000 1.133 1 L HN 0.949 nan 8.230 nan 0.000 0.453 2 T N -0.880 113.761 114.554 0.144 0.000 2.858 2 T HA 0.333 4.683 4.350 -0.000 0.000 0.285 2 T C 0.980 175.822 174.700 0.237 0.000 1.052 2 T CA -0.975 61.279 62.100 0.256 0.000 1.009 2 T CB 1.203 70.211 68.868 0.233 0.000 1.241 2 T HN 0.344 nan 8.240 nan 0.000 0.542 3 M N 0.367 120.136 119.600 0.282 0.000 2.435 3 M HA -0.007 4.473 4.480 -0.000 0.000 0.262 3 M C 1.714 178.069 176.300 0.093 0.000 1.065 3 M CA 1.240 56.654 55.300 0.190 0.000 1.076 3 M CB -1.231 31.480 32.600 0.186 0.000 1.403 3 M HN 0.582 nan 8.290 nan 0.000 0.454 4 K N 0.310 120.766 120.400 0.093 0.000 2.283 4 K HA -0.074 4.246 4.320 -0.000 0.000 0.202 4 K C 1.130 177.741 176.600 0.019 0.000 1.048 4 K CA 0.861 57.183 56.287 0.058 0.000 0.948 4 K CB -0.262 32.279 32.500 0.068 0.000 0.742 4 K HN 0.473 nan 8.250 nan 0.000 0.458 5 D N 0.295 120.685 120.400 -0.017 0.000 2.354 5 D HA 0.049 4.689 4.640 -0.000 0.000 0.209 5 D C 0.452 176.682 176.300 -0.118 0.000 1.015 5 D CA 0.152 54.109 54.000 -0.070 0.000 0.867 5 D CB 0.511 41.247 40.800 -0.107 0.000 0.933 5 D HN 0.152 nan 8.370 nan 0.000 0.520 6 I N 3.335 123.838 120.570 -0.112 0.000 2.322 6 I HA 0.124 4.294 4.170 -0.000 0.000 0.292 6 I C 0.832 176.916 176.117 -0.054 0.000 1.060 6 I CA -0.523 60.703 61.300 -0.124 0.000 1.309 6 I CB 0.684 38.621 38.000 -0.105 0.000 1.415 6 I HN -0.137 nan 8.210 nan 0.000 0.492 7 I N 4.504 125.028 120.570 -0.077 0.000 2.638 7 I HA 0.421 4.591 4.170 -0.000 0.000 0.286 7 I C 0.127 176.249 176.117 0.008 0.000 1.088 7 I CA -0.608 60.683 61.300 -0.014 0.000 1.397 7 I CB 0.500 38.432 38.000 -0.113 0.000 1.414 7 I HN 0.461 nan 8.210 nan 0.000 0.566 8 R N 2.419 122.961 120.500 0.070 0.000 2.691 8 R HA 0.315 4.655 4.340 -0.000 0.000 0.259 8 R C -0.622 175.734 176.300 0.094 0.000 1.048 8 R CA -1.078 55.067 56.100 0.074 0.000 1.086 8 R CB 0.251 30.595 30.300 0.074 0.000 1.166 8 R HN 0.674 nan 8.270 nan 0.000 0.526 9 D N 0.025 120.484 120.400 0.098 0.000 2.531 9 D HA 0.097 4.737 4.640 -0.000 0.000 0.239 9 D C 1.014 177.369 176.300 0.091 0.000 1.144 9 D CA 2.068 56.133 54.000 0.109 0.000 0.869 9 D CB 0.465 41.347 40.800 0.137 0.000 1.160 9 D HN 0.677 nan 8.370 nan 0.000 0.484 10 G N 2.979 111.836 108.800 0.094 0.000 2.428 10 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.199 10 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.199 10 G C 0.356 175.305 174.900 0.081 0.000 1.005 10 G CA 0.051 45.191 45.100 0.067 0.000 0.671 10 G HN 0.756 nan 8.290 nan 0.000 0.485 11 H N 2.466 121.541 119.070 0.007 0.000 2.803 11 H HA 0.411 4.967 4.556 -0.000 0.000 0.330 11 H C -0.874 174.451 175.328 -0.005 0.000 1.057 11 H CA -0.904 55.142 56.048 -0.002 0.000 1.458 11 H CB 1.523 31.280 29.762 -0.009 0.000 1.470 11 H HN 0.055 nan 8.280 nan 0.000 0.560 12 P HA -0.166 nan 4.420 nan 0.000 0.217 12 P C 1.207 178.602 177.300 0.157 0.000 1.148 12 P CA 1.457 64.664 63.100 0.178 0.000 0.828 12 P CB 0.240 32.008 31.700 0.113 0.000 0.783 13 T N -0.457 114.218 114.554 0.202 0.000 2.803 13 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 13 T C 1.571 176.236 174.700 -0.059 0.000 1.052 13 T CA 0.957 63.040 62.100 -0.027 0.000 1.136 13 T CB -0.761 67.963 68.868 -0.240 0.000 0.864 13 T HN 0.123 nan 8.240 nan 0.000 0.467 14 L N -0.100 121.093 121.223 -0.050 0.000 2.465 14 L HA 0.085 4.425 4.340 -0.000 0.000 0.224 14 L C 2.345 179.212 176.870 -0.005 0.000 1.145 14 L CA 0.788 55.605 54.840 -0.039 0.000 0.834 14 L CB -0.106 41.940 42.059 -0.021 0.000 0.944 14 L HN -0.006 nan 8.230 nan 0.000 0.451 15 R N -1.100 119.402 120.500 0.004 0.000 2.437 15 R HA 0.170 4.510 4.340 -0.000 0.000 0.257 15 R C 0.407 176.704 176.300 -0.005 0.000 0.927 15 R CA 0.051 56.148 56.100 -0.005 0.000 1.078 15 R CB 0.299 30.601 30.300 0.003 0.000 1.161 15 R HN 0.327 nan 8.270 nan 0.000 0.529 16 Q N -0.045 119.754 119.800 -0.001 0.000 2.222 16 Q HA 0.223 4.563 4.340 -0.000 0.000 0.211 16 Q C -0.512 175.484 176.000 -0.006 0.000 1.013 16 Q CA -0.421 55.381 55.803 -0.002 0.000 0.993 16 Q CB 0.862 29.601 28.738 0.002 0.000 1.151 16 Q HN -0.178 nan 8.270 nan 0.000 0.544 17 K N 0.581 120.979 120.400 -0.004 0.000 2.334 17 K HA 0.415 4.735 4.320 -0.000 0.000 0.265 17 K C -1.011 175.588 176.600 -0.002 0.000 1.039 17 K CA -0.341 55.944 56.287 -0.003 0.000 0.920 17 K CB 0.886 33.385 32.500 -0.002 0.000 1.160 17 K HN 0.676 nan 8.250 nan 0.000 0.451 18 A N 3.045 125.864 122.820 -0.002 0.000 2.586 18 A HA 0.257 4.577 4.320 -0.000 0.000 0.231 18 A C 0.075 177.659 177.584 0.001 0.000 1.055 18 A CA 0.294 52.329 52.037 -0.003 0.000 0.756 18 A CB 0.126 19.125 19.000 -0.001 0.000 0.988 18 A HN 0.838 nan 8.150 nan 0.000 0.509 19 A N 2.222 125.041 122.820 -0.001 0.000 2.354 19 A HA 0.469 4.789 4.320 -0.000 0.000 0.269 19 A C 0.493 178.080 177.584 0.005 0.000 1.109 19 A CA -0.443 51.595 52.037 0.002 0.000 0.800 19 A CB 0.151 19.151 19.000 0.000 0.000 1.045 19 A HN 0.880 nan 8.150 nan 0.000 0.489 20 E N 0.595 120.799 120.200 0.007 0.000 2.418 20 E HA 0.192 4.542 4.350 -0.000 0.000 0.261 20 E C -0.871 175.734 176.600 0.008 0.000 1.070 20 E CA 0.140 56.546 56.400 0.009 0.000 0.931 20 E CB 0.506 30.212 29.700 0.009 0.000 0.954 20 E HN 0.507 nan 8.360 nan 0.000 0.439 21 L N 2.562 123.791 121.223 0.011 0.000 2.325 21 L HA 0.196 4.536 4.340 -0.000 0.000 0.279 21 L C 0.144 177.020 176.870 0.010 0.000 1.054 21 L CA -0.225 54.621 54.840 0.010 0.000 0.804 21 L CB 1.155 43.221 42.059 0.013 0.000 1.200 21 L HN 0.396 nan 8.230 nan 0.000 0.436 22 E N 2.313 122.518 120.200 0.009 0.000 2.227 22 E HA 0.402 4.752 4.350 -0.000 0.000 0.282 22 E C -1.117 175.488 176.600 0.009 0.000 1.015 22 E CA -0.372 56.033 56.400 0.008 0.000 0.823 22 E CB 0.824 30.527 29.700 0.006 0.000 1.081 22 E HN 0.222 nan 8.360 nan 0.000 0.396 23 L N 5.575 126.804 121.223 0.010 0.000 2.334 23 L HA 0.474 4.814 4.340 -0.000 0.000 0.277 23 L C -1.613 175.263 176.870 0.009 0.000 1.075 23 L CA -1.658 53.189 54.840 0.011 0.000 0.804 23 L CB 0.406 42.473 42.059 0.012 0.000 1.174 23 L HN 0.607 nan 8.230 nan 0.000 0.438 24 P HA 0.347 nan 4.420 nan 0.000 0.278 24 P C -0.508 176.798 177.300 0.010 0.000 1.258 24 P CA -0.718 62.388 63.100 0.010 0.000 0.811 24 P CB 1.202 32.908 31.700 0.010 0.000 1.063 25 L N 0.789 122.019 121.223 0.012 0.000 2.467 25 L HA 0.168 4.508 4.340 -0.000 0.000 0.270 25 L C 1.574 178.449 176.870 0.008 0.000 1.205 25 L CA -0.379 54.467 54.840 0.011 0.000 0.828 25 L CB 0.077 42.144 42.059 0.013 0.000 1.101 25 L HN 0.583 nan 8.230 nan 0.000 0.479 26 T N -1.628 112.930 114.554 0.007 0.000 2.788 26 T HA 0.087 4.437 4.350 -0.000 0.000 0.287 26 T C 0.893 175.596 174.700 0.006 0.000 1.007 26 T CA -0.677 61.426 62.100 0.005 0.000 1.005 26 T CB 1.261 70.132 68.868 0.004 0.000 1.012 26 T HN 0.547 nan 8.240 nan 0.000 0.530 27 K N 0.476 120.879 120.400 0.005 0.000 2.063 27 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 27 K C 2.223 178.826 176.600 0.004 0.000 1.048 27 K CA 2.131 58.421 56.287 0.005 0.000 0.928 27 K CB -0.669 31.834 32.500 0.005 0.000 0.713 27 K HN 0.861 nan 8.250 nan 0.000 0.442 28 E N 0.220 120.422 120.200 0.003 0.000 2.110 28 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 28 E C 1.523 178.124 176.600 0.000 0.000 0.988 28 E CA 1.354 57.755 56.400 0.001 0.000 0.804 28 E CB -0.008 29.692 29.700 -0.000 0.000 0.745 28 E HN 0.491 nan 8.360 nan 0.000 0.458 29 E N 0.193 120.395 120.200 0.002 0.000 2.152 29 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 29 E C 2.040 178.643 176.600 0.006 0.000 0.983 29 E CA 0.827 57.228 56.400 0.002 0.000 0.818 29 E CB 0.121 29.823 29.700 0.004 0.000 0.758 29 E HN 0.192 nan 8.360 nan 0.000 0.467 30 K N 0.848 121.252 120.400 0.008 0.000 2.062 30 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 30 K C 2.031 178.637 176.600 0.010 0.000 1.051 30 K CA 1.023 57.317 56.287 0.011 0.000 0.941 30 K CB 0.005 32.512 32.500 0.011 0.000 0.719 30 K HN 0.110 nan 8.250 nan 0.000 0.440 31 E N 0.188 120.392 120.200 0.006 0.000 2.077 31 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 31 E C 2.005 178.607 176.600 0.003 0.000 0.989 31 E CA 1.483 57.886 56.400 0.005 0.000 0.800 31 E CB -0.071 29.631 29.700 0.003 0.000 0.746 31 E HN 0.237 nan 8.360 nan 0.000 0.452 32 T N 1.599 116.153 114.554 -0.001 0.000 2.674 32 T HA -0.163 4.187 4.350 -0.000 0.000 0.265 32 T C 1.828 176.525 174.700 -0.004 0.000 1.039 32 T CA 0.955 63.050 62.100 -0.009 0.000 1.150 32 T CB -0.300 68.559 68.868 -0.015 0.000 0.864 32 T HN 0.023 nan 8.240 nan 0.000 0.427 33 L N 0.960 122.186 121.223 0.005 0.000 2.042 33 L HA 0.019 4.359 4.340 -0.000 0.000 0.210 33 L C 2.183 179.066 176.870 0.022 0.000 1.076 33 L CA 1.500 56.349 54.840 0.015 0.000 0.749 33 L CB -0.673 41.400 42.059 0.024 0.000 0.893 33 L HN 0.302 nan 8.230 nan 0.000 0.432 34 I N -0.738 119.843 120.570 0.019 0.000 2.286 34 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 34 I C 2.455 178.587 176.117 0.025 0.000 1.115 34 I CA 1.183 62.495 61.300 0.021 0.000 1.392 34 I CB -0.511 37.498 38.000 0.015 0.000 1.065 34 I HN 0.354 nan 8.210 nan 0.000 0.418 35 A N 0.249 123.081 122.820 0.021 0.000 2.014 35 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 35 A C 2.305 179.921 177.584 0.054 0.000 1.163 35 A CA 1.142 53.196 52.037 0.029 0.000 0.652 35 A CB -0.428 18.579 19.000 0.013 0.000 0.808 35 A HN 0.320 nan 8.150 nan 0.000 0.449 36 M N -1.125 118.494 119.600 0.033 0.000 2.117 36 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 36 M C 2.376 178.740 176.300 0.106 0.000 1.065 36 M CA 1.927 57.251 55.300 0.041 0.000 1.114 36 M CB -0.278 32.324 32.600 0.003 0.000 1.361 36 M HN 0.523 nan 8.290 nan 0.000 0.408 37 R N 0.535 121.079 120.500 0.073 0.000 2.075 37 R HA -0.201 4.139 4.340 -0.000 0.000 0.232 37 R C 1.974 178.315 176.300 0.068 0.000 1.126 37 R CA 1.843 57.984 56.100 0.068 0.000 0.963 37 R CB -0.173 30.153 30.300 0.044 0.000 0.858 37 R HN 0.170 nan 8.270 nan 0.000 0.435 38 E N 0.053 120.289 120.200 0.060 0.000 2.209 38 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 38 E C 1.489 178.113 176.600 0.040 0.000 0.993 38 E CA 1.219 57.639 56.400 0.033 0.000 0.819 38 E CB -0.393 29.321 29.700 0.024 0.000 0.745 38 E HN 0.445 nan 8.360 nan 0.000 0.477 39 F N 0.297 120.218 119.950 -0.049 0.000 2.146 39 F HA -0.067 4.460 4.527 0.000 0.000 0.298 39 F C 1.730 177.504 175.800 -0.043 0.000 1.096 39 F CA 1.295 59.261 58.000 -0.057 0.000 1.275 39 F CB -0.144 38.827 39.000 -0.047 0.000 1.008 39 F HN 0.028 nan 8.300 nan 0.000 0.480 40 L N -0.742 120.515 121.223 0.057 0.000 2.046 40 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 40 L C 2.364 179.172 176.870 -0.104 0.000 1.077 40 L CA 0.972 55.794 54.840 -0.030 0.000 0.747 40 L CB -0.936 41.154 42.059 0.051 0.000 0.896 40 L HN 0.030 nan 8.230 nan 0.000 0.432 41 V N 0.110 119.981 119.914 -0.072 0.000 2.261 41 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 41 V C 2.277 178.299 176.094 -0.121 0.000 1.047 41 V CA 1.925 64.181 62.300 -0.073 0.000 1.015 41 V CB -0.677 31.118 31.823 -0.047 0.000 0.642 41 V HN 0.485 nan 8.190 nan 0.000 0.446 42 N N 0.769 119.363 118.700 -0.176 0.000 2.104 42 N HA -0.157 4.583 4.740 -0.000 0.000 0.190 42 N C 2.115 177.472 175.510 -0.256 0.000 1.024 42 N CA 1.939 54.857 53.050 -0.220 0.000 0.853 42 N CB -0.502 37.809 38.487 -0.293 0.000 1.008 42 N HN 0.643 nan 8.380 nan 0.000 0.424 43 S N 0.046 115.518 115.700 -0.379 0.000 2.474 43 S HA -0.065 4.405 4.470 -0.000 0.000 0.235 43 S C 1.591 176.091 174.600 -0.166 0.000 0.997 43 S CA 0.801 58.799 58.200 -0.336 0.000 0.949 43 S CB -0.058 62.863 63.200 -0.465 0.000 0.766 43 S HN 0.338 nan 8.310 nan 0.000 0.517 44 Q N 0.402 120.126 119.800 -0.126 0.000 2.384 44 Q HA 0.193 4.533 4.340 -0.000 0.000 0.207 44 Q C -0.225 175.743 176.000 -0.053 0.000 0.904 44 Q CA 0.011 55.773 55.803 -0.068 0.000 0.933 44 Q CB 0.278 28.989 28.738 -0.046 0.000 1.077 44 Q HN 0.538 nan 8.270 nan 0.000 0.522 45 D N 1.145 121.506 120.400 -0.065 0.000 2.339 45 D HA -0.022 4.618 4.640 -0.000 0.000 0.241 45 D C 0.385 176.666 176.300 -0.032 0.000 1.183 45 D CA 0.220 54.194 54.000 -0.043 0.000 0.859 45 D CB 1.152 41.924 40.800 -0.046 0.000 1.067 45 D HN 0.117 nan 8.370 nan 0.000 0.484 46 E N 2.751 122.939 120.200 -0.020 0.000 2.070 46 E HA -0.283 4.067 4.350 -0.000 0.000 0.197 46 E C 1.210 177.811 176.600 0.001 0.000 1.004 46 E CA 1.415 57.808 56.400 -0.010 0.000 0.805 46 E CB 0.292 29.988 29.700 -0.007 0.000 0.744 46 E HN 0.567 nan 8.360 nan 0.000 0.451 47 E N 0.492 120.695 120.200 0.005 0.000 2.000 47 E HA -0.198 4.152 4.350 -0.000 0.000 0.199 47 E C 1.977 178.602 176.600 0.041 0.000 1.011 47 E CA 1.770 58.181 56.400 0.018 0.000 0.836 47 E CB -0.261 29.449 29.700 0.016 0.000 0.778 47 E HN 0.264 nan 8.360 nan 0.000 0.462 48 I N 0.654 121.252 120.570 0.047 0.000 2.194 48 I HA -0.338 3.832 4.170 -0.000 0.000 0.246 48 I C 2.467 178.657 176.117 0.121 0.000 1.093 48 I CA 1.199 62.559 61.300 0.099 0.000 1.355 48 I CB -0.580 37.429 38.000 0.015 0.000 1.046 48 I HN 0.245 nan 8.210 nan 0.000 0.413 49 A N 0.935 123.770 122.820 0.025 0.000 1.908 49 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 49 A C 2.342 179.959 177.584 0.054 0.000 1.181 49 A CA 1.830 53.870 52.037 0.005 0.000 0.627 49 A CB -0.487 18.488 19.000 -0.042 0.000 0.818 49 A HN 0.364 nan 8.150 nan 0.000 0.445 50 K N -0.909 119.517 120.400 0.044 0.000 2.097 50 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 50 K C 2.357 178.978 176.600 0.036 0.000 1.050 50 K CA 1.187 57.494 56.287 0.033 0.000 0.938 50 K CB -0.160 32.350 32.500 0.017 0.000 0.718 50 K HN 0.366 nan 8.250 nan 0.000 0.442 51 R N -0.270 120.263 120.500 0.056 0.000 2.081 51 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 51 R C 1.565 177.798 176.300 -0.112 0.000 1.131 51 R CA 1.531 57.615 56.100 -0.027 0.000 0.960 51 R CB -0.092 30.198 30.300 -0.016 0.000 0.856 51 R HN 0.254 nan 8.270 nan 0.000 0.436 52 Y N -0.883 119.416 120.300 -0.003 0.000 2.466 52 Y HA 0.229 4.779 4.550 0.000 0.000 0.272 52 Y C 1.329 177.240 175.900 0.018 0.000 1.169 52 Y CA 0.414 58.521 58.100 0.012 0.000 1.285 52 Y CB 0.613 39.082 38.460 0.016 0.000 1.078 52 Y HN 0.261 nan 8.280 nan 0.000 0.523 53 G N 1.110 109.984 108.800 0.124 0.000 2.221 53 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.265 53 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.265 53 G C -0.087 174.868 174.900 0.092 0.000 1.041 53 G CA -0.017 45.133 45.100 0.084 0.000 0.807 53 G HN 0.286 nan 8.290 nan 0.000 0.502 54 L N 0.014 121.283 121.223 0.077 0.000 2.380 54 L HA 0.378 4.718 4.340 -0.000 0.000 0.273 54 L C 1.341 178.211 176.870 -0.000 0.000 1.138 54 L CA -0.544 54.308 54.840 0.020 0.000 0.832 54 L CB 0.566 42.534 42.059 -0.152 0.000 1.124 54 L HN 0.126 nan 8.230 nan 0.000 0.454 55 R N 1.812 122.333 120.500 0.035 0.000 2.340 55 R HA 0.169 4.509 4.340 -0.000 0.000 0.300 55 R C 0.043 176.339 176.300 -0.006 0.000 1.069 55 R CA -0.390 55.728 56.100 0.030 0.000 0.984 55 R CB 1.337 31.677 30.300 0.067 0.000 1.003 55 R HN 0.573 nan 8.270 nan 0.000 0.459 56 S N 0.991 116.680 115.700 -0.019 0.000 2.552 56 S HA 0.270 4.740 4.470 -0.000 0.000 0.289 56 S C 0.094 174.690 174.600 -0.008 0.000 1.304 56 S CA 0.181 58.362 58.200 -0.033 0.000 1.063 56 S CB 0.482 63.669 63.200 -0.022 0.000 0.848 56 S HN 0.760 nan 8.310 nan 0.000 0.499 57 G N 1.259 110.053 108.800 -0.010 0.000 2.698 57 G HA2 0.473 4.433 3.960 -0.000 0.000 0.293 57 G HA3 0.473 4.433 3.960 -0.000 0.000 0.293 57 G C -0.054 174.854 174.900 0.013 0.000 1.437 57 G CA -0.190 44.921 45.100 0.018 0.000 0.852 57 G HN 1.106 nan 8.290 nan 0.000 0.499 58 V N -1.901 118.013 119.914 0.000 0.000 3.427 58 V HA 0.712 4.832 4.120 -0.000 0.000 0.305 58 V C 0.653 176.710 176.094 -0.063 0.000 1.412 58 V CA 0.495 62.783 62.300 -0.019 0.000 1.086 58 V CB 0.257 32.068 31.823 -0.020 0.000 0.964 58 V HN 1.445 nan 8.190 nan 0.000 0.439 59 G N 0.350 109.132 108.800 -0.031 0.000 2.759 59 G HA2 0.655 4.615 3.960 -0.000 0.000 0.297 59 G HA3 0.655 4.615 3.960 -0.000 0.000 0.297 59 G C -2.256 172.681 174.900 0.061 0.000 1.434 59 G CA -0.650 44.430 45.100 -0.034 0.000 0.980 59 G HN 0.318 nan 8.290 nan 0.000 0.531 60 L N 1.238 122.493 121.223 0.052 0.000 2.493 60 L HA 0.858 5.198 4.340 -0.000 0.000 0.265 60 L C -0.133 176.743 176.870 0.010 0.000 0.954 60 L CA -0.495 54.370 54.840 0.042 0.000 0.844 60 L CB 1.878 43.961 42.059 0.040 0.000 1.302 60 L HN 1.056 nan 8.230 nan 0.000 0.405 61 A N 3.159 125.965 122.820 -0.023 0.000 2.306 61 A HA 0.780 5.100 4.320 -0.000 0.000 0.330 61 A C 1.015 178.545 177.584 -0.091 0.000 1.146 61 A CA 0.029 52.051 52.037 -0.026 0.000 0.827 61 A CB 1.301 20.313 19.000 0.020 0.000 1.178 61 A HN 1.231 nan 8.150 nan 0.000 0.490 62 A N 1.884 124.667 122.820 -0.061 0.000 1.940 62 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 62 A C -0.524 176.991 177.584 -0.115 0.000 1.176 62 A CA 2.084 54.074 52.037 -0.078 0.000 0.631 62 A CB -1.569 17.403 19.000 -0.045 0.000 0.814 62 A HN 0.588 nan 8.150 nan 0.000 0.446 63 P HA -0.142 nan 4.420 nan 0.000 0.223 63 P C 1.195 178.364 177.300 -0.220 0.000 1.144 63 P CA 1.162 64.173 63.100 -0.148 0.000 0.783 63 P CB -0.069 31.565 31.700 -0.111 0.000 0.771 64 Q N -0.676 118.972 119.800 -0.253 0.000 2.378 64 Q HA 0.014 4.354 4.340 -0.000 0.000 0.205 64 Q C 1.432 177.290 176.000 -0.236 0.000 0.954 64 Q CA 0.696 56.335 55.803 -0.273 0.000 0.901 64 Q CB -0.208 28.351 28.738 -0.298 0.000 0.981 64 Q HN 0.416 nan 8.270 nan 0.000 0.483 65 I N -3.087 117.354 120.570 -0.215 0.000 3.736 65 I HA 0.270 4.440 4.170 -0.000 0.000 0.338 65 I C -0.225 175.795 176.117 -0.163 0.000 1.558 65 I CA -0.377 60.807 61.300 -0.193 0.000 1.147 65 I CB -0.175 37.708 38.000 -0.195 0.000 1.275 65 I HN 0.113 nan 8.210 nan 0.000 0.454 66 N N 1.995 120.573 118.700 -0.204 0.000 2.758 66 N HA -0.148 4.592 4.740 -0.000 0.000 0.248 66 N C -0.650 174.786 175.510 -0.124 0.000 1.076 66 N CA 0.188 53.115 53.050 -0.206 0.000 0.696 66 N CB -0.394 37.985 38.487 -0.180 0.000 0.979 66 N HN 0.578 nan 8.380 nan 0.000 0.550 67 I N 1.090 121.593 120.570 -0.111 0.000 2.495 67 I HA 0.045 4.215 4.170 -0.000 0.000 0.277 67 I C 0.538 176.617 176.117 -0.063 0.000 1.045 67 I CA -0.371 60.886 61.300 -0.071 0.000 1.135 67 I CB 1.580 39.543 38.000 -0.061 0.000 1.241 67 I HN 0.027 nan 8.210 nan 0.000 0.469 68 S N 6.656 122.326 115.700 -0.049 0.000 4.053 68 S HA 0.186 4.656 4.470 -0.000 0.000 0.184 68 S C -0.001 174.586 174.600 -0.021 0.000 1.324 68 S CA 0.046 58.224 58.200 -0.036 0.000 0.956 68 S CB -0.722 62.462 63.200 -0.026 0.000 1.503 68 S HN 0.442 nan 8.310 nan 0.000 0.440 69 K N 1.432 121.819 120.400 -0.021 0.000 2.371 69 K HA 0.362 4.682 4.320 -0.000 0.000 0.251 69 K C -0.434 176.165 176.600 -0.002 0.000 0.934 69 K CA -0.853 55.429 56.287 -0.009 0.000 0.798 69 K CB 1.530 34.025 32.500 -0.009 0.000 1.204 69 K HN 0.193 nan 8.250 nan 0.000 0.427 70 R N 2.913 123.418 120.500 0.008 0.000 3.688 70 R HA 0.194 4.534 4.340 -0.000 0.000 0.194 70 R C -0.291 176.025 176.300 0.027 0.000 1.677 70 R CA 0.299 56.410 56.100 0.019 0.000 1.351 70 R CB -0.368 29.945 30.300 0.022 0.000 1.338 70 R HN 0.333 nan 8.270 nan 0.000 0.731 71 M N 2.760 122.374 119.600 0.024 0.000 2.518 71 M HA 0.576 5.056 4.480 -0.000 0.000 0.300 71 M C -0.461 175.861 176.300 0.036 0.000 1.175 71 M CA -1.024 54.296 55.300 0.033 0.000 0.890 71 M CB 2.490 35.103 32.600 0.022 0.000 1.710 71 M HN 0.223 nan 8.290 nan 0.000 0.453 72 I N -0.846 119.756 120.570 0.054 0.000 2.913 72 I HA 1.020 5.190 4.170 -0.000 0.000 0.302 72 I C -1.549 174.602 176.117 0.056 0.000 1.246 72 I CA -0.940 60.389 61.300 0.048 0.000 1.010 72 I CB 2.367 40.400 38.000 0.055 0.000 1.259 72 I HN 0.758 nan 8.210 nan 0.000 0.434 73 A N 3.895 126.733 122.820 0.030 0.000 2.371 73 A HA 0.871 5.191 4.320 -0.000 0.000 0.311 73 A C -1.184 176.389 177.584 -0.019 0.000 1.068 73 A CA -0.665 51.397 52.037 0.042 0.000 0.744 73 A CB 1.860 20.891 19.000 0.051 0.000 1.239 73 A HN 0.588 nan 8.150 nan 0.000 0.435 74 V N 2.434 122.336 119.914 -0.019 0.000 2.638 74 V HA 0.588 4.708 4.120 -0.000 0.000 0.306 74 V C -1.133 174.975 176.094 0.023 0.000 1.052 74 V CA -0.352 61.867 62.300 -0.136 0.000 0.885 74 V CB 1.652 33.139 31.823 -0.559 0.000 0.999 74 V HN 0.821 nan 8.190 nan 0.000 0.424 75 L N 6.700 127.928 121.223 0.010 0.000 2.529 75 L HA 0.603 4.943 4.340 -0.000 0.000 0.258 75 L C -0.905 176.011 176.870 0.076 0.000 1.032 75 L CA 0.291 55.169 54.840 0.063 0.000 0.899 75 L CB 0.889 42.971 42.059 0.038 0.000 1.174 75 L HN 0.556 nan 8.230 nan 0.000 0.458 76 I N 5.743 126.405 120.570 0.152 0.000 2.315 76 I HA 0.410 4.580 4.170 -0.000 0.000 0.291 76 I C -1.993 174.246 176.117 0.204 0.000 1.006 76 I CA -1.787 59.629 61.300 0.194 0.000 1.265 76 I CB 1.262 39.417 38.000 0.259 0.000 1.387 76 I HN 0.392 nan 8.210 nan 0.000 0.475 77 P HA 0.048 nan 4.420 nan 0.000 0.274 77 P C -0.724 176.641 177.300 0.108 0.000 1.246 77 P CA -0.456 62.702 63.100 0.097 0.000 0.795 77 P CB 0.513 32.250 31.700 0.061 0.000 1.006 78 D N 1.100 121.538 120.400 0.064 0.000 2.368 78 D HA -0.049 4.591 4.640 -0.000 0.000 0.268 78 D C 0.226 176.556 176.300 0.051 0.000 1.298 78 D CA 0.096 54.127 54.000 0.053 0.000 0.938 78 D CB -0.196 40.616 40.800 0.020 0.000 1.101 78 D HN 0.268 nan 8.370 nan 0.000 0.509 79 D N 2.612 123.053 120.400 0.068 0.000 2.358 79 D HA 0.096 4.736 4.640 -0.000 0.000 0.241 79 D C 1.472 177.785 176.300 0.022 0.000 1.094 79 D CA 0.533 54.556 54.000 0.040 0.000 0.907 79 D CB -0.068 40.757 40.800 0.041 0.000 0.893 79 D HN 0.537 nan 8.370 nan 0.000 0.528 80 G N 0.082 108.896 108.800 0.022 0.000 2.284 80 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.216 80 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.216 80 G C 1.076 175.984 174.900 0.013 0.000 1.009 80 G CA 0.257 45.364 45.100 0.012 0.000 0.625 80 G HN 0.740 nan 8.290 nan 0.000 0.501 81 S N 1.184 116.897 115.700 0.022 0.000 2.851 81 S HA 0.417 4.887 4.470 -0.000 0.000 0.227 81 S C 2.270 176.882 174.600 0.019 0.000 0.958 81 S CA 1.327 59.541 58.200 0.023 0.000 0.990 81 S CB -0.229 62.992 63.200 0.035 0.000 0.790 81 S HN 2.438 nan 8.310 nan 0.000 0.509 82 G N 1.428 110.234 108.800 0.011 0.000 2.480 82 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.246 82 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.246 82 G C 0.137 175.026 174.900 -0.020 0.000 1.073 82 G CA 0.514 45.611 45.100 -0.005 0.000 0.643 82 G HN 0.612 nan 8.290 nan 0.000 0.525 83 K N 1.339 121.738 120.400 -0.002 0.000 2.412 83 K HA 0.473 4.793 4.320 -0.000 0.000 0.284 83 K C -0.021 176.547 176.600 -0.054 0.000 1.046 83 K CA 0.566 56.826 56.287 -0.045 0.000 0.999 83 K CB 1.136 33.673 32.500 0.063 0.000 0.941 83 K HN 0.212 nan 8.250 nan 0.000 0.474 84 S N 2.800 118.354 115.700 -0.242 0.000 2.599 84 S HA 0.611 5.081 4.470 -0.000 0.000 0.287 84 S C -1.830 172.526 174.600 -0.407 0.000 1.105 84 S CA -0.744 57.371 58.200 -0.141 0.000 0.899 84 S CB 0.640 63.796 63.200 -0.072 0.000 1.100 84 S HN 0.424 nan 8.310 nan 0.000 0.482 85 Y N 1.453 121.838 120.300 0.143 0.000 2.322 85 Y HA 0.395 4.945 4.550 -0.000 0.000 0.324 85 Y C -0.697 175.291 175.900 0.147 0.000 1.027 85 Y CA -0.926 57.331 58.100 0.261 0.000 1.179 85 Y CB 1.578 40.270 38.460 0.388 0.000 1.136 85 Y HN 0.545 nan 8.280 nan 0.000 0.449 86 D N 3.366 123.765 120.400 -0.001 0.000 2.408 86 D HA 0.329 4.969 4.640 -0.000 0.000 0.261 86 D C -1.733 174.376 176.300 -0.319 0.000 1.190 86 D CA -0.383 53.558 54.000 -0.098 0.000 0.910 86 D CB 0.218 40.928 40.800 -0.149 0.000 1.097 86 D HN 0.353 nan 8.370 nan 0.000 0.522 87 Y N 1.489 121.886 120.300 0.162 0.000 2.492 87 Y HA 0.488 5.038 4.550 0.000 0.000 0.346 87 Y C 0.146 176.122 175.900 0.126 0.000 0.997 87 Y CA -0.968 57.234 58.100 0.170 0.000 1.025 87 Y CB 2.125 40.762 38.460 0.294 0.000 1.263 87 Y HN 0.086 nan 8.280 nan 0.000 0.454 88 M N 4.568 124.321 119.600 0.255 0.000 2.078 88 M HA 0.419 4.899 4.480 -0.000 0.000 0.320 88 M C -1.720 174.689 176.300 0.182 0.000 0.969 88 M CA -0.685 54.715 55.300 0.166 0.000 0.929 88 M CB 1.030 33.690 32.600 0.099 0.000 1.504 88 M HN 0.334 nan 8.290 nan 0.000 0.419 89 L N 3.994 125.319 121.223 0.170 0.000 2.346 89 L HA 0.661 5.001 4.340 -0.000 0.000 0.276 89 L C -0.456 176.472 176.870 0.096 0.000 1.006 89 L CA -0.664 54.263 54.840 0.145 0.000 0.817 89 L CB 2.069 44.235 42.059 0.178 0.000 1.272 89 L HN 0.351 nan 8.230 nan 0.000 0.421 90 V N 3.485 123.444 119.914 0.074 0.000 2.459 90 V HA 0.409 4.529 4.120 -0.000 0.000 0.295 90 V C -0.131 175.990 176.094 0.045 0.000 1.029 90 V CA -0.853 61.478 62.300 0.052 0.000 0.874 90 V CB 1.519 33.368 31.823 0.042 0.000 0.985 90 V HN 0.854 nan 8.190 nan 0.000 0.438 91 N N 2.445 121.167 118.700 0.038 0.000 2.714 91 N HA -0.122 4.618 4.740 -0.000 0.000 0.252 91 N C -2.191 173.340 175.510 0.035 0.000 1.014 91 N CA 0.525 53.594 53.050 0.032 0.000 0.735 91 N CB -1.203 37.298 38.487 0.023 0.000 0.924 91 N HN 0.539 nan 8.380 nan 0.000 0.540 92 P HA 0.149 nan 4.420 nan 0.000 0.268 92 P C -0.152 177.170 177.300 0.037 0.000 1.205 92 P CA 0.431 63.561 63.100 0.050 0.000 0.771 92 P CB 0.933 32.688 31.700 0.092 0.000 0.858 93 K N 3.196 123.608 120.400 0.020 0.000 2.581 93 K HA 0.393 4.713 4.320 -0.000 0.000 0.249 93 K C -0.667 175.938 176.600 0.009 0.000 0.966 93 K CA -0.658 55.640 56.287 0.018 0.000 0.811 93 K CB 1.239 33.747 32.500 0.013 0.000 1.223 93 K HN 0.349 nan 8.250 nan 0.000 0.438 94 I N 5.807 126.393 120.570 0.027 0.000 2.436 94 I HA 0.003 4.173 4.170 -0.000 0.000 0.289 94 I C 1.357 177.494 176.117 0.034 0.000 1.083 94 I CA -0.220 61.100 61.300 0.034 0.000 1.372 94 I CB 1.097 39.142 38.000 0.076 0.000 1.408 94 I HN 0.552 nan 8.210 nan 0.000 0.516 95 V N 2.188 122.105 119.914 0.005 0.000 3.523 95 V HA 0.238 4.358 4.120 -0.000 0.000 0.255 95 V C 0.580 176.649 176.094 -0.042 0.000 1.226 95 V CA 0.421 62.713 62.300 -0.013 0.000 1.092 95 V CB 0.089 31.896 31.823 -0.026 0.000 0.817 95 V HN 0.739 nan 8.190 nan 0.000 0.458 96 S N 1.029 116.699 115.700 -0.050 0.000 2.537 96 S HA 0.776 5.246 4.470 -0.000 0.000 0.270 96 S C -0.886 173.656 174.600 -0.098 0.000 1.142 96 S CA -0.189 57.931 58.200 -0.135 0.000 0.870 96 S CB 1.960 65.089 63.200 -0.119 0.000 1.112 96 S HN 1.065 nan 8.310 nan 0.000 0.466 97 H N -0.964 118.005 119.070 -0.169 0.000 2.990 97 H HA 0.819 5.375 4.556 -0.000 0.000 0.336 97 H C -0.305 174.890 175.328 -0.222 0.000 1.306 97 H CA -0.481 55.429 56.048 -0.229 0.000 1.118 97 H CB 0.517 30.012 29.762 -0.446 0.000 1.856 97 H HN 0.838 nan 8.280 nan 0.000 0.538 98 S N -0.296 115.430 115.700 0.042 0.000 2.624 98 S HA 0.253 4.723 4.470 -0.000 0.000 0.263 98 S C 0.601 175.266 174.600 0.108 0.000 1.287 98 S CA -0.160 58.064 58.200 0.040 0.000 0.990 98 S CB 1.237 64.476 63.200 0.064 0.000 0.950 98 S HN 0.487 nan 8.310 nan 0.000 0.561 99 V N 0.440 120.398 119.914 0.072 0.000 2.825 99 V HA 0.114 4.234 4.120 -0.000 0.000 0.246 99 V C 1.491 177.655 176.094 0.116 0.000 1.068 99 V CA 0.816 63.174 62.300 0.096 0.000 1.088 99 V CB -0.690 31.161 31.823 0.046 0.000 0.733 99 V HN 0.910 nan 8.190 nan 0.000 0.468 100 Q N 1.070 120.926 119.800 0.093 0.000 2.432 100 Q HA 0.075 4.415 4.340 -0.000 0.000 0.264 100 Q C -0.292 175.779 176.000 0.118 0.000 1.035 100 Q CA 0.432 56.290 55.803 0.091 0.000 0.908 100 Q CB 0.622 29.400 28.738 0.068 0.000 1.280 100 Q HN 0.588 nan 8.270 nan 0.000 0.455 101 E N 0.167 120.435 120.200 0.113 0.000 2.264 101 E HA 0.763 5.113 4.350 -0.000 0.000 0.260 101 E C -1.375 175.290 176.600 0.108 0.000 0.961 101 E CA -0.928 55.541 56.400 0.114 0.000 0.834 101 E CB 1.849 31.625 29.700 0.127 0.000 1.230 101 E HN 0.654 nan 8.360 nan 0.000 0.412 102 A N 0.983 123.852 122.820 0.083 0.000 2.594 102 A HA 0.761 5.081 4.320 -0.000 0.000 0.291 102 A C -1.906 175.699 177.584 0.035 0.000 1.105 102 A CA -0.691 51.346 52.037 -0.001 0.000 0.694 102 A CB 1.210 20.191 19.000 -0.032 0.000 1.291 102 A HN 0.676 nan 8.150 nan 0.000 0.410 103 Y N -1.752 118.478 120.300 -0.116 0.000 2.662 103 Y HA 0.627 5.177 4.550 -0.000 0.000 0.334 103 Y C -1.779 174.067 175.900 -0.091 0.000 1.185 103 Y CA -1.344 56.661 58.100 -0.159 0.000 1.074 103 Y CB 0.461 38.688 38.460 -0.387 0.000 1.330 103 Y HN 0.598 nan 8.280 nan 0.000 0.458 104 L N 3.618 124.903 121.223 0.104 0.000 2.349 104 L HA 0.360 4.700 4.340 -0.000 0.000 0.275 104 L C -1.670 175.293 176.870 0.155 0.000 1.115 104 L CA -1.828 53.041 54.840 0.048 0.000 0.820 104 L CB 1.206 43.291 42.059 0.044 0.000 1.135 104 L HN 0.557 nan 8.230 nan 0.000 0.445 105 P HA -0.161 nan 4.420 nan 0.000 0.214 105 P C 1.342 178.699 177.300 0.094 0.000 1.163 105 P CA 1.085 64.258 63.100 0.123 0.000 0.883 105 P CB 0.173 31.892 31.700 0.033 0.000 0.788 106 T N -1.719 112.859 114.554 0.040 0.000 3.284 106 T HA 0.351 4.701 4.350 -0.000 0.000 0.252 106 T C 0.838 175.551 174.700 0.021 0.000 1.144 106 T CA 0.560 62.673 62.100 0.022 0.000 1.021 106 T CB -1.525 67.339 68.868 -0.007 0.000 0.984 106 T HN 0.359 nan 8.240 nan 0.000 0.545 107 G N 0.581 109.407 108.800 0.044 0.000 2.741 107 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.222 107 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.222 107 G C -0.862 174.006 174.900 -0.053 0.000 1.364 107 G CA -0.476 44.644 45.100 0.032 0.000 0.866 107 G HN 0.553 nan 8.290 nan 0.000 0.555 108 E N -0.764 119.338 120.200 -0.164 0.000 2.256 108 E HA 0.613 4.963 4.350 -0.000 0.000 0.267 108 E C 0.521 176.619 176.600 -0.836 0.000 0.892 108 E CA -0.286 55.861 56.400 -0.421 0.000 0.775 108 E CB 1.837 31.307 29.700 -0.383 0.000 1.207 108 E HN 0.912 nan 8.360 nan 0.000 0.420 109 G N 0.060 108.482 108.800 -0.630 0.000 2.644 109 G HA2 0.578 4.538 3.960 -0.000 0.000 0.307 109 G HA3 0.578 4.538 3.960 -0.000 0.000 0.307 109 G C -1.417 173.339 174.900 -0.240 0.000 1.250 109 G CA -0.423 44.409 45.100 -0.447 0.000 0.996 109 G HN 0.571 nan 8.290 nan 0.000 0.489 110 C N 0.864 120.241 119.300 0.129 0.000 2.989 110 C HA 0.359 4.819 4.460 -0.000 0.000 0.397 110 C C 1.542 176.687 174.990 0.258 0.000 1.022 110 C CA -0.648 58.571 59.018 0.335 0.000 1.232 110 C CB -0.085 28.062 27.740 0.678 0.000 1.638 110 C HN 0.763 nan 8.230 nan 0.000 0.534 111 L N 3.209 124.551 121.223 0.199 0.000 2.189 111 L HA -0.118 4.222 4.340 -0.000 0.000 0.214 111 L C 2.329 179.281 176.870 0.136 0.000 1.097 111 L CA 1.933 56.867 54.840 0.157 0.000 0.764 111 L CB -0.200 41.952 42.059 0.155 0.000 0.900 111 L HN 0.812 nan 8.230 nan 0.000 0.436 112 S N -1.382 114.402 115.700 0.141 0.000 2.496 112 S HA 0.044 4.514 4.470 -0.000 0.000 0.224 112 S C 0.680 175.372 174.600 0.153 0.000 0.996 112 S CA 0.102 58.366 58.200 0.107 0.000 0.927 112 S CB 0.219 63.454 63.200 0.058 0.000 0.774 112 S HN 0.063 nan 8.310 nan 0.000 0.524 113 V N 3.274 123.322 119.914 0.224 0.000 2.328 113 V HA 0.205 4.325 4.120 -0.000 0.000 0.278 113 V C 0.385 176.590 176.094 0.185 0.000 1.021 113 V CA -0.547 61.894 62.300 0.235 0.000 0.838 113 V CB 1.410 33.464 31.823 0.386 0.000 0.999 113 V HN 0.223 nan 8.190 nan 0.000 0.447 114 D N 2.494 122.972 120.400 0.129 0.000 2.103 114 D HA -0.051 4.589 4.640 -0.000 0.000 0.199 114 D C 0.517 176.874 176.300 0.095 0.000 0.978 114 D CA 1.110 55.170 54.000 0.101 0.000 0.829 114 D CB 0.258 41.102 40.800 0.074 0.000 0.981 114 D HN 0.764 nan 8.370 nan 0.000 0.464 115 D N 1.133 121.585 120.400 0.087 0.000 2.304 115 D HA 0.066 4.706 4.640 -0.000 0.000 0.247 115 D C 0.223 176.590 176.300 0.111 0.000 1.089 115 D CA -0.455 53.590 54.000 0.075 0.000 0.910 115 D CB 0.486 41.312 40.800 0.042 0.000 1.199 115 D HN -0.167 nan 8.370 nan 0.000 0.426 116 N N 0.332 119.091 118.700 0.099 0.000 2.482 116 N HA 0.255 4.995 4.740 -0.000 0.000 0.260 116 N C -0.373 175.222 175.510 0.141 0.000 1.236 116 N CA -0.301 52.824 53.050 0.126 0.000 0.938 116 N CB 1.365 39.902 38.487 0.082 0.000 1.128 116 N HN 0.258 nan 8.380 nan 0.000 0.448 117 V N 0.550 120.596 119.914 0.220 0.000 2.815 117 V HA 0.470 4.590 4.120 -0.000 0.000 0.314 117 V C 1.063 177.268 176.094 0.186 0.000 1.064 117 V CA -0.658 61.773 62.300 0.220 0.000 0.952 117 V CB 1.544 33.591 31.823 0.373 0.000 1.020 117 V HN 0.816 nan 8.190 nan 0.000 0.439 118 A N 2.742 125.644 122.820 0.137 0.000 1.861 118 A HA 0.369 4.689 4.320 -0.000 0.000 0.214 118 A C 1.544 179.200 177.584 0.121 0.000 1.322 118 A CA 0.928 53.028 52.037 0.105 0.000 0.601 118 A CB -1.369 17.672 19.000 0.068 0.000 0.966 118 A HN 1.367 nan 8.150 nan 0.000 0.471 119 G N -0.857 108.015 108.800 0.120 0.000 3.026 119 G HA2 0.229 4.189 3.960 -0.000 0.000 0.232 119 G HA3 0.229 4.189 3.960 -0.000 0.000 0.232 119 G C 0.006 174.993 174.900 0.145 0.000 1.241 119 G CA 0.011 45.184 45.100 0.122 0.000 0.858 119 G HN 0.561 nan 8.290 nan 0.000 0.592 120 L N -0.245 121.046 121.223 0.113 0.000 2.395 120 L HA 0.345 4.685 4.340 -0.000 0.000 0.269 120 L C 0.155 177.140 176.870 0.192 0.000 1.133 120 L CA -0.838 54.047 54.840 0.075 0.000 0.812 120 L CB 1.364 43.334 42.059 -0.149 0.000 1.125 120 L HN 0.165 nan 8.230 nan 0.000 0.452 121 V N 1.711 121.721 119.914 0.160 0.000 2.347 121 V HA 0.238 4.358 4.120 -0.000 0.000 0.280 121 V C -0.091 176.068 176.094 0.109 0.000 1.021 121 V CA -0.593 61.843 62.300 0.226 0.000 0.847 121 V CB 0.721 32.694 31.823 0.252 0.000 0.990 121 V HN 0.578 nan 8.190 nan 0.000 0.444 122 H N 5.759 124.841 119.070 0.020 0.000 2.705 122 H HA 0.519 5.075 4.556 0.000 0.000 0.291 122 H C -0.034 175.165 175.328 -0.214 0.000 1.085 122 H CA -0.331 55.698 56.048 -0.031 0.000 1.357 122 H CB 1.340 31.057 29.762 -0.076 0.000 1.419 122 H HN 0.581 nan 8.280 nan 0.000 0.462 123 R N 0.958 121.389 120.500 -0.116 0.000 3.006 123 R HA 0.310 4.650 4.340 -0.000 0.000 0.235 123 R C -0.302 175.856 176.300 -0.237 0.000 1.362 123 R CA -1.100 54.819 56.100 -0.302 0.000 1.067 123 R CB 1.107 31.276 30.300 -0.218 0.000 1.396 123 R HN 0.581 nan 8.270 nan 0.000 0.504 124 H N 1.271 120.275 119.070 -0.110 0.000 2.683 124 H HA -0.016 4.540 4.556 -0.000 0.000 0.339 124 H C 0.471 175.783 175.328 -0.027 0.000 1.081 124 H CA 0.234 56.239 56.048 -0.072 0.000 1.432 124 H CB 0.768 30.460 29.762 -0.117 0.000 1.462 124 H HN 0.678 nan 8.280 nan 0.000 0.557 125 N N 2.331 121.105 118.700 0.123 0.000 2.331 125 N HA -0.087 4.653 4.740 -0.000 0.000 0.180 125 N C -0.142 175.401 175.510 0.054 0.000 1.019 125 N CA 0.566 53.653 53.050 0.062 0.000 0.881 125 N CB 0.479 38.995 38.487 0.049 0.000 0.972 125 N HN 0.458 nan 8.380 nan 0.000 0.435 126 R N 0.379 120.924 120.500 0.076 0.000 2.604 126 R HA 0.480 4.820 4.340 -0.000 0.000 0.281 126 R C -1.059 175.272 176.300 0.053 0.000 1.020 126 R CA -0.586 55.539 56.100 0.042 0.000 0.899 126 R CB 1.993 32.307 30.300 0.024 0.000 1.205 126 R HN 0.163 nan 8.270 nan 0.000 0.450 127 I N -2.010 118.569 120.570 0.014 0.000 3.095 127 I HA 0.621 4.791 4.170 -0.000 0.000 0.310 127 I C -1.099 174.988 176.117 -0.050 0.000 1.196 127 I CA -0.700 60.606 61.300 0.011 0.000 0.985 127 I CB 2.909 40.923 38.000 0.024 0.000 1.250 127 I HN 0.310 nan 8.210 nan 0.000 0.446 128 T N 4.674 119.198 114.554 -0.050 0.000 2.840 128 T HA 0.638 4.988 4.350 -0.000 0.000 0.287 128 T C -0.508 174.141 174.700 -0.086 0.000 0.991 128 T CA -0.243 61.808 62.100 -0.082 0.000 0.964 128 T CB 1.229 70.058 68.868 -0.065 0.000 0.954 128 T HN 0.395 nan 8.240 nan 0.000 0.438 129 I N 2.942 123.429 120.570 -0.137 0.000 2.474 129 I HA 0.475 4.645 4.170 -0.000 0.000 0.294 129 I C -0.013 176.039 176.117 -0.108 0.000 1.005 129 I CA -0.870 60.353 61.300 -0.127 0.000 1.113 129 I CB 1.910 39.783 38.000 -0.213 0.000 1.289 129 I HN 0.253 nan 8.210 nan 0.000 0.436 130 K N 4.734 125.096 120.400 -0.062 0.000 2.292 130 K HA 0.870 5.190 4.320 -0.000 0.000 0.257 130 K C -1.045 175.540 176.600 -0.025 0.000 0.940 130 K CA -0.489 55.771 56.287 -0.044 0.000 0.811 130 K CB 2.486 34.969 32.500 -0.028 0.000 1.120 130 K HN 0.738 nan 8.250 nan 0.000 0.428 131 A N 2.417 125.227 122.820 -0.016 0.000 2.557 131 A HA 0.603 4.923 4.320 -0.000 0.000 0.292 131 A C -1.602 175.994 177.584 0.020 0.000 1.139 131 A CA -0.857 51.186 52.037 0.009 0.000 0.665 131 A CB 1.301 20.314 19.000 0.021 0.000 1.285 131 A HN 0.464 nan 8.150 nan 0.000 0.433 132 K N 0.890 121.310 120.400 0.035 0.000 2.259 132 K HA 0.474 4.794 4.320 -0.000 0.000 0.249 132 K C -1.168 175.467 176.600 0.058 0.000 0.942 132 K CA -0.474 55.836 56.287 0.039 0.000 0.816 132 K CB 1.904 34.422 32.500 0.031 0.000 1.155 132 K HN 0.907 nan 8.250 nan 0.000 0.428 133 D N 0.007 120.443 120.400 0.061 0.000 2.451 133 D HA 0.056 4.696 4.640 -0.000 0.000 0.259 133 D C 1.162 177.497 176.300 0.057 0.000 1.201 133 D CA -0.581 53.465 54.000 0.076 0.000 1.028 133 D CB 0.514 41.362 40.800 0.080 0.000 1.095 133 D HN 0.459 nan 8.370 nan 0.000 0.539 134 I N -0.797 119.806 120.570 0.056 0.000 2.399 134 I HA -0.211 3.959 4.170 -0.000 0.000 0.254 134 I C 1.135 177.271 176.117 0.031 0.000 1.146 134 I CA 1.400 62.725 61.300 0.041 0.000 1.412 134 I CB 0.068 38.090 38.000 0.037 0.000 1.076 134 I HN 0.269 nan 8.210 nan 0.000 0.432 135 E N 0.241 120.459 120.200 0.030 0.000 2.465 135 E HA 0.209 4.559 4.350 -0.000 0.000 0.195 135 E C 1.325 177.938 176.600 0.022 0.000 1.028 135 E CA 0.621 57.035 56.400 0.023 0.000 0.899 135 E CB 0.385 30.097 29.700 0.020 0.000 1.032 135 E HN 0.534 nan 8.360 nan 0.000 0.468 136 G N 1.588 110.403 108.800 0.026 0.000 2.176 136 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.253 136 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.253 136 G C 0.342 175.256 174.900 0.022 0.000 0.979 136 G CA -0.062 45.051 45.100 0.022 0.000 0.641 136 G HN 0.197 nan 8.290 nan 0.000 0.530 137 N N 1.210 119.926 118.700 0.026 0.000 2.463 137 N HA 0.364 5.104 4.740 -0.000 0.000 0.270 137 N C -0.597 174.930 175.510 0.028 0.000 1.205 137 N CA -0.233 52.832 53.050 0.025 0.000 0.974 137 N CB 0.627 39.130 38.487 0.027 0.000 1.197 137 N HN 0.194 nan 8.380 nan 0.000 0.504 138 D N 0.993 121.407 120.400 0.023 0.000 2.264 138 D HA 0.294 4.934 4.640 -0.000 0.000 0.250 138 D C -0.172 176.142 176.300 0.024 0.000 1.113 138 D CA 0.003 54.014 54.000 0.019 0.000 0.871 138 D CB 1.417 42.223 40.800 0.010 0.000 1.167 138 D HN 0.316 nan 8.370 nan 0.000 0.447 139 I N 1.059 121.641 120.570 0.020 0.000 2.582 139 I HA 0.198 4.368 4.170 -0.000 0.000 0.292 139 I C -1.302 174.799 176.117 -0.026 0.000 1.066 139 I CA -0.436 60.875 61.300 0.018 0.000 1.053 139 I CB 2.004 40.038 38.000 0.055 0.000 1.241 139 I HN 0.180 nan 8.210 nan 0.000 0.421 140 Q N 7.166 126.940 119.800 -0.044 0.000 2.323 140 Q HA 0.664 5.004 4.340 -0.000 0.000 0.271 140 Q C -2.153 173.774 176.000 -0.121 0.000 1.048 140 Q CA -0.748 55.009 55.803 -0.077 0.000 0.792 140 Q CB 1.804 30.511 28.738 -0.051 0.000 1.280 140 Q HN 0.747 nan 8.270 nan 0.000 0.441 141 L N 3.048 124.156 121.223 -0.192 0.000 2.362 141 L HA 0.685 5.025 4.340 -0.000 0.000 0.271 141 L C -0.452 176.301 176.870 -0.195 0.000 1.002 141 L CA -0.962 53.728 54.840 -0.249 0.000 0.818 141 L CB 2.122 43.885 42.059 -0.492 0.000 1.298 141 L HN 0.526 nan 8.230 nan 0.000 0.420 142 R N 3.567 123.986 120.500 -0.136 0.000 2.393 142 R HA 0.771 5.111 4.340 -0.000 0.000 0.315 142 R C -1.359 174.891 176.300 -0.083 0.000 0.952 142 R CA -0.673 55.371 56.100 -0.094 0.000 0.842 142 R CB 2.031 32.302 30.300 -0.049 0.000 1.163 142 R HN 0.491 nan 8.270 nan 0.000 0.450 143 L N 2.712 123.874 121.223 -0.102 0.000 2.371 143 L HA 0.613 4.953 4.340 -0.000 0.000 0.262 143 L C -0.540 176.305 176.870 -0.043 0.000 1.006 143 L CA -1.010 53.777 54.840 -0.089 0.000 0.818 143 L CB 2.336 44.270 42.059 -0.209 0.000 1.354 143 L HN 0.564 nan 8.230 nan 0.000 0.415 144 K N 0.286 120.676 120.400 -0.016 0.000 2.477 144 K HA 0.854 5.174 4.320 -0.000 0.000 0.255 144 K C 0.129 176.735 176.600 0.009 0.000 0.952 144 K CA -0.284 56.006 56.287 0.005 0.000 0.826 144 K CB 2.227 34.740 32.500 0.021 0.000 1.331 144 K HN 0.679 nan 8.250 nan 0.000 0.437 145 G N 1.670 110.479 108.800 0.014 0.000 2.574 145 G HA2 -0.447 3.513 3.960 -0.000 0.000 0.286 145 G HA3 -0.447 3.513 3.960 -0.000 0.000 0.286 145 G C 0.436 175.364 174.900 0.046 0.000 1.212 145 G CA 0.802 45.918 45.100 0.027 0.000 0.979 145 G HN 0.864 nan 8.290 nan 0.000 0.557 146 Y N 3.193 123.458 120.300 -0.060 0.000 2.040 146 Y HA -0.116 4.434 4.550 -0.000 0.000 0.275 146 Y C 0.717 176.569 175.900 -0.081 0.000 1.171 146 Y CA 3.288 61.347 58.100 -0.068 0.000 1.123 146 Y CB -1.469 36.957 38.460 -0.057 0.000 0.963 146 Y HN 0.342 nan 8.280 nan 0.000 0.493 147 P HA -0.199 nan 4.420 nan 0.000 0.217 147 P C 1.392 178.593 177.300 -0.166 0.000 1.148 147 P CA 2.579 65.416 63.100 -0.439 0.000 0.828 147 P CB -0.355 30.940 31.700 -0.675 0.000 0.783 148 A N -0.682 122.072 122.820 -0.109 0.000 1.929 148 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 148 A C 2.102 179.681 177.584 -0.009 0.000 1.176 148 A CA 1.193 53.210 52.037 -0.032 0.000 0.628 148 A CB -1.353 17.634 19.000 -0.020 0.000 0.816 148 A HN 0.032 nan 8.150 nan 0.000 0.444 149 I N 0.077 120.608 120.570 -0.065 0.000 2.226 149 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 149 I C 2.489 178.550 176.117 -0.093 0.000 1.100 149 I CA 1.241 62.504 61.300 -0.062 0.000 1.374 149 I CB -1.299 36.675 38.000 -0.042 0.000 1.057 149 I HN 0.138 nan 8.210 nan 0.000 0.413 150 V N 0.701 120.465 119.914 -0.249 0.000 2.295 150 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 150 V C 2.398 178.384 176.094 -0.180 0.000 1.049 150 V CA 1.892 64.008 62.300 -0.307 0.000 1.024 150 V CB -0.818 30.679 31.823 -0.544 0.000 0.648 150 V HN 0.152 nan 8.190 nan 0.000 0.447 151 F N 0.297 120.162 119.950 -0.142 0.000 2.186 151 F HA -0.176 4.351 4.527 0.000 0.000 0.299 151 F C 2.653 178.434 175.800 -0.032 0.000 1.090 151 F CA 1.676 59.629 58.000 -0.078 0.000 1.307 151 F CB -0.411 38.522 39.000 -0.111 0.000 1.019 151 F HN 0.157 nan 8.300 nan 0.000 0.489 152 Q N -1.300 118.580 119.800 0.134 0.000 2.167 152 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 152 Q C 1.899 177.924 176.000 0.042 0.000 0.970 152 Q CA 1.631 57.473 55.803 0.065 0.000 0.855 152 Q CB -0.433 28.309 28.738 0.007 0.000 0.911 152 Q HN 0.539 nan 8.270 nan 0.000 0.438 153 H N 1.079 120.117 119.070 -0.054 0.000 2.270 153 H HA -0.124 4.432 4.556 0.000 0.000 0.299 153 H C 1.902 177.153 175.328 -0.129 0.000 1.077 153 H CA 1.751 57.747 56.048 -0.086 0.000 1.294 153 H CB 0.302 30.018 29.762 -0.077 0.000 1.371 153 H HN 0.075 nan 8.280 nan 0.000 0.491 154 E N 0.535 120.790 120.200 0.093 0.000 2.085 154 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 154 E C 2.577 179.202 176.600 0.041 0.000 0.994 154 E CA 1.204 57.663 56.400 0.098 0.000 0.801 154 E CB -0.311 29.419 29.700 0.050 0.000 0.743 154 E HN 0.627 nan 8.360 nan 0.000 0.453 155 I N 1.425 122.017 120.570 0.036 0.000 2.361 155 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 155 I C 1.796 177.905 176.117 -0.013 0.000 1.133 155 I CA 0.979 62.302 61.300 0.040 0.000 1.413 155 I CB -0.223 37.817 38.000 0.067 0.000 1.073 155 I HN -0.043 nan 8.210 nan 0.000 0.424 156 D N 0.076 120.421 120.400 -0.093 0.000 2.149 156 D HA -0.199 4.441 4.640 -0.000 0.000 0.198 156 D C 2.089 178.293 176.300 -0.160 0.000 0.990 156 D CA 1.221 55.133 54.000 -0.147 0.000 0.839 156 D CB -0.278 40.384 40.800 -0.230 0.000 0.948 156 D HN 0.378 nan 8.370 nan 0.000 0.460 157 H N 0.245 119.247 119.070 -0.114 0.000 2.387 157 H HA -0.024 4.532 4.556 0.000 0.000 0.299 157 H C 2.282 177.568 175.328 -0.071 0.000 1.090 157 H CA 0.601 56.584 56.048 -0.108 0.000 1.332 157 H CB -0.352 29.352 29.762 -0.097 0.000 1.386 157 H HN 0.221 nan 8.280 nan 0.000 0.516 158 L N 0.557 121.827 121.223 0.078 0.000 2.353 158 L HA -0.133 4.207 4.340 -0.000 0.000 0.220 158 L C 0.899 177.778 176.870 0.015 0.000 1.133 158 L CA 0.815 55.677 54.840 0.038 0.000 0.798 158 L CB -0.199 41.881 42.059 0.036 0.000 0.922 158 L HN 0.214 nan 8.230 nan 0.000 0.445 159 N N 0.061 118.762 118.700 0.001 0.000 2.234 159 N HA 0.129 4.869 4.740 -0.000 0.000 0.227 159 N C 0.975 176.468 175.510 -0.028 0.000 1.151 159 N CA 0.725 53.768 53.050 -0.012 0.000 0.865 159 N CB 1.132 39.610 38.487 -0.014 0.000 1.066 159 N HN 0.260 nan 8.380 nan 0.000 0.515 160 G N 0.762 109.549 108.800 -0.021 0.000 2.295 160 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.287 160 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.287 160 G C -0.310 174.536 174.900 -0.090 0.000 1.055 160 G CA 0.207 45.286 45.100 -0.035 0.000 0.922 160 G HN 0.178 nan 8.290 nan 0.000 0.503 161 V N 1.746 121.579 119.914 -0.136 0.000 2.448 161 V HA 0.656 4.776 4.120 -0.000 0.000 0.295 161 V C 0.396 176.267 176.094 -0.371 0.000 1.025 161 V CA -0.984 61.167 62.300 -0.248 0.000 0.859 161 V CB 1.711 33.404 31.823 -0.217 0.000 0.988 161 V HN 0.352 nan 8.190 nan 0.000 0.431 162 M N 4.274 123.560 119.600 -0.523 0.000 2.367 162 M HA 0.360 4.840 4.480 -0.000 0.000 0.339 162 M C 1.090 176.952 176.300 -0.730 0.000 1.177 162 M CA -0.720 54.167 55.300 -0.687 0.000 1.068 162 M CB 1.102 33.059 32.600 -1.072 0.000 1.602 162 M HN 0.762 nan 8.290 nan 0.000 0.457 163 F N 2.237 121.948 119.950 -0.399 0.000 2.115 163 F HA -0.289 4.238 4.527 -0.000 0.000 0.300 163 F C 1.769 177.527 175.800 -0.070 0.000 1.092 163 F CA 1.621 59.556 58.000 -0.108 0.000 1.245 163 F CB -1.706 37.385 39.000 0.152 0.000 0.995 163 F HN 0.657 nan 8.300 nan 0.000 0.481 164 Y N 0.092 119.912 120.300 -0.799 0.000 2.680 164 Y HA 0.105 4.655 4.550 -0.000 0.000 0.303 164 Y C 0.993 176.758 175.900 -0.227 0.000 1.166 164 Y CA 0.149 58.006 58.100 -0.405 0.000 1.344 164 Y CB -1.799 36.309 38.460 -0.587 0.000 1.002 164 Y HN 0.091 nan 8.280 nan 0.000 0.537 165 D N -0.580 119.563 120.400 -0.430 0.000 2.317 165 D HA -0.089 4.551 4.640 -0.000 0.000 0.211 165 D C 1.628 177.780 176.300 -0.247 0.000 0.966 165 D CA 1.052 54.847 54.000 -0.341 0.000 0.876 165 D CB -0.175 40.292 40.800 -0.556 0.000 0.927 165 D HN 0.544 nan 8.370 nan 0.000 0.519 166 H N -0.350 118.727 119.070 0.012 0.000 2.520 166 H HA 0.197 4.753 4.556 -0.000 0.000 0.279 166 H C 0.719 176.105 175.328 0.096 0.000 0.990 166 H CA -0.040 56.037 56.048 0.048 0.000 1.288 166 H CB 0.482 30.282 29.762 0.063 0.000 1.446 166 H HN 0.150 nan 8.280 nan 0.000 0.538 167 I N 2.857 123.570 120.570 0.237 0.000 2.821 167 I HA -0.069 4.101 4.170 -0.000 0.000 0.294 167 I C 0.742 176.928 176.117 0.114 0.000 1.210 167 I CA 0.478 61.893 61.300 0.191 0.000 1.430 167 I CB 0.073 38.186 38.000 0.189 0.000 1.356 167 I HN 0.283 nan 8.210 nan 0.000 0.563 168 D N 5.278 125.722 120.400 0.075 0.000 2.358 168 D HA 0.354 4.994 4.640 -0.000 0.000 0.258 168 D C 1.143 177.451 176.300 0.013 0.000 1.223 168 D CA 0.123 54.136 54.000 0.022 0.000 0.886 168 D CB 0.877 41.647 40.800 -0.050 0.000 1.120 168 D HN 0.782 nan 8.370 nan 0.000 0.482 169 K N 0.454 120.862 120.400 0.014 0.000 2.589 169 K HA 0.059 4.379 4.320 -0.000 0.000 0.195 169 K C 1.528 178.125 176.600 -0.005 0.000 1.040 169 K CA 1.718 58.010 56.287 0.007 0.000 0.950 169 K CB -1.622 30.881 32.500 0.005 0.000 0.781 169 K HN 0.908 nan 8.250 nan 0.000 0.486 170 N N -0.594 118.095 118.700 -0.017 0.000 1.759 170 N HA 0.255 4.995 4.740 -0.000 0.000 0.238 170 N C 1.507 176.998 175.510 -0.032 0.000 1.121 170 N CA 0.535 53.568 53.050 -0.029 0.000 1.044 170 N CB -0.635 37.824 38.487 -0.047 0.000 1.412 170 N HN 0.898 nan 8.380 nan 0.000 0.473 171 H N -0.078 118.960 119.070 -0.054 0.000 2.923 171 H HA 0.705 5.261 4.556 -0.000 0.000 0.251 171 H C -0.411 174.889 175.328 -0.046 0.000 1.741 171 H CA -0.500 55.519 56.048 -0.049 0.000 1.387 171 H CB -0.801 28.923 29.762 -0.064 0.000 1.740 171 H HN 0.757 nan 8.280 nan 0.000 0.544 172 P HA -0.169 nan 4.420 nan 0.000 0.217 172 P C 2.144 179.452 177.300 0.013 0.000 1.162 172 P CA 3.248 66.358 63.100 0.015 0.000 0.901 172 P CB -0.128 31.594 31.700 0.037 0.000 0.793 173 L N -3.063 118.163 121.223 0.004 0.000 2.610 173 L HA 0.513 4.853 4.340 -0.000 0.000 0.232 173 L C 1.763 178.621 176.870 -0.021 0.000 1.149 173 L CA 1.665 56.506 54.840 0.002 0.000 0.872 173 L CB -2.116 39.950 42.059 0.012 0.000 0.992 173 L HN 0.593 nan 8.230 nan 0.000 0.447 174 Q N 0.770 120.543 119.800 -0.046 0.000 2.322 174 Q HA 0.576 4.916 4.340 -0.000 0.000 0.256 174 Q C -2.495 173.442 176.000 -0.106 0.000 0.960 174 Q CA -1.849 53.913 55.803 -0.069 0.000 0.934 174 Q CB -0.336 28.351 28.738 -0.084 0.000 1.200 174 Q HN 0.591 nan 8.270 nan 0.000 0.435 175 P HA 0.162 nan 4.420 nan 0.000 0.268 175 P C -0.572 176.751 177.300 0.039 0.000 1.204 175 P CA -0.153 62.915 63.100 -0.054 0.000 0.768 175 P CB 0.420 32.151 31.700 0.052 0.000 0.842 176 H N -0.118 119.052 119.070 0.167 0.000 2.822 176 H HA 0.011 4.567 4.556 -0.000 0.000 0.373 176 H C 0.904 176.282 175.328 0.084 0.000 1.223 176 H CA 0.912 56.966 56.048 0.011 0.000 1.436 176 H CB 0.118 29.859 29.762 -0.036 0.000 1.439 176 H HN 0.236 nan 8.280 nan 0.000 0.618 177 T N 3.200 117.852 114.554 0.163 0.000 3.586 177 T HA -0.089 4.261 4.350 -0.000 0.000 0.225 177 T C -0.748 174.041 174.700 0.148 0.000 0.965 177 T CA 0.299 62.471 62.100 0.120 0.000 1.382 177 T CB -1.558 67.361 68.868 0.084 0.000 1.123 177 T HN 0.613 nan 8.240 nan 0.000 0.743 178 D N 1.385 121.888 120.400 0.173 0.000 4.044 178 D HA -0.128 4.512 4.640 -0.000 0.000 0.242 178 D C -0.335 176.080 176.300 0.192 0.000 1.076 178 D CA 0.870 54.973 54.000 0.172 0.000 1.171 178 D CB -0.884 39.983 40.800 0.111 0.000 0.866 178 D HN 0.737 nan 8.370 nan 0.000 0.413 179 A N 1.316 124.304 122.820 0.280 0.000 2.380 179 A HA 0.751 5.071 4.320 -0.000 0.000 0.315 179 A C 0.240 177.929 177.584 0.175 0.000 1.101 179 A CA -0.411 51.784 52.037 0.263 0.000 0.771 179 A CB 2.139 21.404 19.000 0.442 0.000 1.287 179 A HN 0.475 nan 8.150 nan 0.000 0.436 180 V N 0.516 120.441 119.914 0.017 0.000 3.264 180 V HA 0.421 4.541 4.120 -0.000 0.000 0.304 180 V C 0.260 176.083 176.094 -0.452 0.000 1.086 180 V CA -0.148 62.082 62.300 -0.117 0.000 1.090 180 V CB 1.300 33.074 31.823 -0.081 0.000 1.112 180 V HN 0.968 nan 8.190 nan 0.000 0.472 181 E N 3.109 123.039 120.200 -0.449 0.000 2.175 181 E HA 0.591 4.941 4.350 -0.000 0.000 0.278 181 E C -0.750 175.632 176.600 -0.364 0.000 0.969 181 E CA -0.197 55.803 56.400 -0.666 0.000 0.796 181 E CB 1.539 31.008 29.700 -0.384 0.000 1.104 181 E HN 0.943 nan 8.360 nan 0.000 0.395 182 V N 0.000 119.708 119.914 -0.343 0.000 2.409 182 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 182 V CA 0.000 62.200 62.300 -0.166 0.000 1.235 182 V CB 0.000 31.741 31.823 -0.136 0.000 1.184 182 V HN 0.000 nan 8.190 nan 0.000 0.556