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 1hfb_1_H DATA FIRST_RESID 23 DATA SEQUENCE VRILGYDPLA SPALLQVQIP ATPTSLETAK RGRREAIDII TGKDDRVLVI DATA SEQUENCE VGPCSIHDLE AAQEYALRLK KLSDELKGDL SIIMRAYLEK PRTTVGWKGL DATA SEQUENCE INDPDVNNTF NINKGLQSAR QLFVNLTNIG LPIGSEMLDT ISPQYLADLV DATA SEQUENCE SFGAIGARTT ESQLHRELAS GLSFPVGFKN GTDGTLNVAV DACQAAAHSH DATA SEQUENCE HFMGVTKHGV AAITTTKGNE HCFVILRGGK KGTNYDAKSV AEAKAQLPAG DATA SEQUENCE SNGLMIDYSH GNSNKDFRNQ PKVNDVVCEQ IANGENAITG VMIESNINEG DATA SEQUENCE NQGXXXXXXX GLKYGVSITD ACIGWETTED VLRKLAAAVR QRREVN 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 23 V HA 0.000 nan 4.120 nan 0.000 0.244 23 V C 0.000 176.070 176.094 -0.040 0.000 1.182 23 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 23 V CB 0.000 31.814 31.823 -0.016 0.000 1.184 24 R N 0.550 121.024 120.500 -0.043 0.000 2.334 24 R HA 0.329 4.668 4.340 -0.000 0.000 0.216 24 R C 0.018 176.266 176.300 -0.087 0.000 0.905 24 R CA 0.146 56.214 56.100 -0.054 0.000 1.064 24 R CB 0.468 30.743 30.300 -0.041 0.000 1.046 24 R HN 0.312 nan 8.270 nan 0.000 0.508 25 I N 2.523 123.027 120.570 -0.110 0.000 2.269 25 I HA -0.057 4.113 4.170 -0.000 0.000 0.293 25 I C 1.565 177.547 176.117 -0.224 0.000 1.106 25 I CA -0.144 61.036 61.300 -0.200 0.000 1.248 25 I CB 0.769 38.617 38.000 -0.254 0.000 1.444 25 I HN 0.057 nan 8.210 nan 0.000 0.497 26 L N 5.171 126.275 121.223 -0.198 0.000 2.013 26 L HA -0.076 4.264 4.340 -0.000 0.000 0.212 26 L C 0.954 177.708 176.870 -0.192 0.000 1.073 26 L CA 1.686 56.428 54.840 -0.162 0.000 0.753 26 L CB -0.361 41.616 42.059 -0.137 0.000 0.890 26 L HN 0.747 nan 8.230 nan 0.000 0.432 27 G N -3.731 104.886 108.800 -0.305 0.000 2.349 27 G HA2 0.330 4.290 3.960 -0.000 0.000 0.294 27 G HA3 0.330 4.290 3.960 -0.000 0.000 0.294 27 G C -2.223 172.432 174.900 -0.409 0.000 1.380 27 G CA -0.623 44.300 45.100 -0.296 0.000 0.811 27 G HN -0.075 nan 8.290 nan 0.000 0.519 28 Y N 0.220 120.515 120.300 -0.008 0.000 2.442 28 Y HA 0.580 5.130 4.550 -0.000 0.000 0.344 28 Y C -0.606 175.295 175.900 0.002 0.000 0.976 28 Y CA -0.971 57.126 58.100 -0.005 0.000 1.040 28 Y CB 2.636 41.096 38.460 -0.001 0.000 1.228 28 Y HN 0.356 nan 8.280 nan 0.000 0.451 29 D N 3.709 124.214 120.400 0.176 0.000 2.350 29 D HA 0.355 4.995 4.640 -0.000 0.000 0.245 29 D C -2.397 173.955 176.300 0.086 0.000 1.036 29 D CA -1.301 52.761 54.000 0.103 0.000 0.848 29 D CB 1.726 42.569 40.800 0.072 0.000 1.307 29 D HN 0.312 nan 8.370 nan 0.000 0.469 30 P HA 0.119 nan 4.420 nan 0.000 0.266 30 P C -0.813 176.518 177.300 0.051 0.000 1.195 30 P CA -0.404 62.725 63.100 0.049 0.000 0.768 30 P CB 0.794 32.518 31.700 0.040 0.000 0.838 31 L N 2.277 123.533 121.223 0.055 0.000 2.381 31 L HA 0.643 4.983 4.340 -0.000 0.000 0.274 31 L C -0.411 176.515 176.870 0.094 0.000 0.988 31 L CA -0.863 54.018 54.840 0.069 0.000 0.824 31 L CB 1.668 43.773 42.059 0.078 0.000 1.263 31 L HN 0.568 nan 8.230 nan 0.000 0.410 32 A N 3.301 126.184 122.820 0.105 0.000 2.477 32 A HA 0.518 4.838 4.320 -0.000 0.000 0.246 32 A C 0.482 178.198 177.584 0.219 0.000 1.078 32 A CA 0.325 52.440 52.037 0.129 0.000 0.770 32 A CB -0.169 18.900 19.000 0.116 0.000 1.011 32 A HN 0.995 nan 8.150 nan 0.000 0.494 33 S N 2.583 118.358 115.700 0.125 0.000 2.593 33 S HA 0.291 4.761 4.470 -0.000 0.000 0.269 33 S C -1.943 172.590 174.600 -0.112 0.000 1.334 33 S CA -0.658 57.559 58.200 0.027 0.000 1.015 33 S CB 0.491 63.693 63.200 0.003 0.000 0.912 33 S HN 0.449 nan 8.310 nan 0.000 0.541 34 P HA -0.062 nan 4.420 nan 0.000 0.215 34 P C 1.667 178.811 177.300 -0.259 0.000 1.153 34 P CA 1.957 64.556 63.100 -0.836 0.000 0.853 34 P CB -0.255 30.870 31.700 -0.959 0.000 0.788 35 A N -0.561 122.151 122.820 -0.180 0.000 1.883 35 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 35 A C 2.164 179.743 177.584 -0.008 0.000 1.186 35 A CA 1.742 53.740 52.037 -0.065 0.000 0.624 35 A CB -1.740 17.266 19.000 0.010 0.000 0.822 35 A HN 0.163 nan 8.150 nan 0.000 0.444 36 L N -0.701 120.529 121.223 0.011 0.000 2.046 36 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 36 L C 2.217 179.117 176.870 0.051 0.000 1.077 36 L CA 1.574 56.437 54.840 0.038 0.000 0.747 36 L CB -0.434 41.656 42.059 0.051 0.000 0.896 36 L HN 0.359 nan 8.230 nan 0.000 0.432 37 L N -0.632 120.638 121.223 0.078 0.000 2.046 37 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 37 L C 2.498 179.412 176.870 0.074 0.000 1.077 37 L CA 1.789 56.696 54.840 0.112 0.000 0.747 37 L CB -0.772 41.441 42.059 0.256 0.000 0.896 37 L HN 0.527 nan 8.230 nan 0.000 0.432 38 Q N -1.379 118.448 119.800 0.044 0.000 2.170 38 Q HA -0.161 4.179 4.340 -0.000 0.000 0.203 38 Q C 2.172 178.190 176.000 0.031 0.000 0.976 38 Q CA 1.195 57.017 55.803 0.032 0.000 0.858 38 Q CB 0.053 28.793 28.738 0.004 0.000 0.907 38 Q HN 0.365 nan 8.270 nan 0.000 0.433 39 V N 0.728 120.659 119.914 0.028 0.000 2.453 39 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 39 V C 2.255 178.367 176.094 0.029 0.000 1.048 39 V CA 1.862 64.178 62.300 0.026 0.000 1.049 39 V CB -0.414 31.424 31.823 0.025 0.000 0.672 39 V HN 0.399 nan 8.190 nan 0.000 0.457 40 Q N -0.115 119.706 119.800 0.035 0.000 2.079 40 Q HA -0.045 4.295 4.340 -0.000 0.000 0.200 40 Q C 0.774 176.794 176.000 0.034 0.000 0.974 40 Q CA 1.298 57.121 55.803 0.034 0.000 0.840 40 Q CB 0.173 28.934 28.738 0.039 0.000 0.898 40 Q HN 0.590 nan 8.270 nan 0.000 0.430 41 I N 3.107 123.701 120.570 0.039 0.000 2.697 41 I HA 0.327 4.497 4.170 -0.000 0.000 0.279 41 I C -2.331 173.811 176.117 0.043 0.000 1.171 41 I CA -2.170 59.153 61.300 0.039 0.000 1.135 41 I CB 1.358 39.383 38.000 0.041 0.000 1.445 41 I HN 0.064 nan 8.210 nan 0.000 0.541 42 P HA 0.181 nan 4.420 nan 0.000 0.275 42 P C -0.368 176.957 177.300 0.042 0.000 1.228 42 P CA -0.229 62.893 63.100 0.037 0.000 0.786 42 P CB 1.494 33.212 31.700 0.030 0.000 0.927 43 A N 2.635 125.481 122.820 0.044 0.000 2.362 43 A HA 0.464 4.784 4.320 -0.000 0.000 0.276 43 A C 0.898 178.504 177.584 0.036 0.000 1.153 43 A CA -0.246 51.819 52.037 0.047 0.000 0.813 43 A CB -0.483 18.548 19.000 0.052 0.000 1.081 43 A HN 0.640 nan 8.150 nan 0.000 0.507 44 T N 1.198 115.772 114.554 0.033 0.000 2.860 44 T HA 0.322 4.672 4.350 -0.000 0.000 0.299 44 T C -1.320 173.394 174.700 0.024 0.000 1.045 44 T CA -0.944 61.172 62.100 0.026 0.000 1.071 44 T CB 0.714 69.596 68.868 0.024 0.000 0.985 44 T HN 0.469 nan 8.240 nan 0.000 0.537 45 P HA -0.092 nan 4.420 nan 0.000 0.219 45 P C 1.388 178.698 177.300 0.017 0.000 1.146 45 P CA 1.066 64.176 63.100 0.018 0.000 0.808 45 P CB -0.214 31.495 31.700 0.015 0.000 0.779 46 T N -0.328 114.235 114.554 0.015 0.000 2.770 46 T HA -0.058 4.292 4.350 -0.000 0.000 0.263 46 T C 2.161 176.869 174.700 0.013 0.000 1.039 46 T CA 1.587 63.694 62.100 0.012 0.000 1.142 46 T CB -0.682 68.192 68.868 0.010 0.000 0.868 46 T HN 0.133 nan 8.240 nan 0.000 0.435 47 S N 1.471 117.182 115.700 0.018 0.000 2.365 47 S HA -0.061 4.408 4.470 -0.000 0.000 0.225 47 S C 1.993 176.605 174.600 0.020 0.000 1.039 47 S CA 0.858 59.070 58.200 0.020 0.000 1.033 47 S CB -0.431 62.789 63.200 0.033 0.000 0.887 47 S HN 0.225 nan 8.310 nan 0.000 0.447 48 L N 1.296 122.534 121.223 0.025 0.000 2.083 48 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 48 L C 2.571 179.454 176.870 0.023 0.000 1.083 48 L CA 1.629 56.486 54.840 0.027 0.000 0.752 48 L CB -1.488 40.588 42.059 0.029 0.000 0.899 48 L HN 0.301 nan 8.230 nan 0.000 0.433 49 E N -0.072 120.138 120.200 0.018 0.000 2.107 49 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 49 E C 2.069 178.675 176.600 0.010 0.000 0.982 49 E CA 1.563 57.971 56.400 0.015 0.000 0.809 49 E CB -0.068 29.639 29.700 0.012 0.000 0.756 49 E HN 0.334 nan 8.360 nan 0.000 0.459 50 T N 0.377 114.934 114.554 0.005 0.000 2.684 50 T HA -0.147 4.202 4.350 -0.000 0.000 0.267 50 T C 1.822 176.519 174.700 -0.006 0.000 1.036 50 T CA 1.713 63.811 62.100 -0.003 0.000 1.148 50 T CB -0.547 68.315 68.868 -0.010 0.000 0.863 50 T HN 0.339 nan 8.240 nan 0.000 0.436 51 A N 1.356 124.174 122.820 -0.005 0.000 1.902 51 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 51 A C 2.244 179.839 177.584 0.019 0.000 1.181 51 A CA 1.918 53.951 52.037 -0.007 0.000 0.623 51 A CB -0.512 18.487 19.000 -0.001 0.000 0.818 51 A HN 0.362 nan 8.150 nan 0.000 0.443 52 K N -0.321 120.096 120.400 0.029 0.000 2.032 52 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 52 K C 2.293 178.912 176.600 0.031 0.000 1.048 52 K CA 1.821 58.131 56.287 0.039 0.000 0.927 52 K CB -0.237 32.283 32.500 0.033 0.000 0.712 52 K HN 0.479 nan 8.250 nan 0.000 0.441 53 R N -0.625 119.885 120.500 0.017 0.000 2.081 53 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 53 R C 2.208 178.511 176.300 0.005 0.000 1.131 53 R CA 1.829 57.935 56.100 0.009 0.000 0.960 53 R CB -0.691 29.610 30.300 0.003 0.000 0.856 53 R HN 0.349 nan 8.270 nan 0.000 0.436 54 G N 0.609 109.410 108.800 0.003 0.000 2.442 54 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 54 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 54 G C 1.385 176.296 174.900 0.019 0.000 1.141 54 G CA 0.721 45.821 45.100 0.000 0.000 0.763 54 G HN 0.335 nan 8.290 nan 0.000 0.554 55 R N 0.508 121.034 120.500 0.042 0.000 2.073 55 R HA -0.057 4.282 4.340 -0.000 0.000 0.234 55 R C 2.810 179.130 176.300 0.033 0.000 1.134 55 R CA 1.548 57.695 56.100 0.078 0.000 0.952 55 R CB -0.358 30.017 30.300 0.124 0.000 0.850 55 R HN 0.501 nan 8.270 nan 0.000 0.433 56 R N 0.944 121.455 120.500 0.018 0.000 2.090 56 R HA -0.042 4.298 4.340 -0.000 0.000 0.228 56 R C 1.763 178.044 176.300 -0.032 0.000 1.110 56 R CA 1.297 57.392 56.100 -0.009 0.000 0.973 56 R CB -0.383 29.920 30.300 0.005 0.000 0.869 56 R HN 0.253 nan 8.270 nan 0.000 0.440 57 E N 1.166 121.352 120.200 -0.024 0.000 2.077 57 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 57 E C 2.183 178.747 176.600 -0.059 0.000 0.989 57 E CA 1.267 57.645 56.400 -0.037 0.000 0.800 57 E CB -0.111 29.571 29.700 -0.030 0.000 0.746 57 E HN 0.526 nan 8.360 nan 0.000 0.452 58 A N 1.059 123.848 122.820 -0.051 0.000 1.898 58 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 58 A C 2.134 179.646 177.584 -0.121 0.000 1.181 58 A CA 0.975 52.968 52.037 -0.072 0.000 0.620 58 A CB -0.502 18.500 19.000 0.004 0.000 0.819 58 A HN 0.138 nan 8.150 nan 0.000 0.442 59 I N -0.101 120.385 120.570 -0.140 0.000 2.179 59 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 59 I C 1.844 177.848 176.117 -0.189 0.000 1.088 59 I CA 1.457 62.592 61.300 -0.275 0.000 1.357 59 I CB -0.498 37.278 38.000 -0.373 0.000 1.051 59 I HN 0.263 nan 8.210 nan 0.000 0.409 60 D N 1.023 121.353 120.400 -0.118 0.000 2.123 60 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 60 D C 2.266 178.517 176.300 -0.082 0.000 0.992 60 D CA 1.392 55.345 54.000 -0.078 0.000 0.833 60 D CB -0.130 40.638 40.800 -0.053 0.000 0.954 60 D HN 0.355 nan 8.370 nan 0.000 0.455 61 I N 1.345 121.854 120.570 -0.102 0.000 2.163 61 I HA -0.209 3.961 4.170 -0.000 0.000 0.240 61 I C 2.581 178.617 176.117 -0.135 0.000 1.081 61 I CA 0.819 62.052 61.300 -0.112 0.000 1.353 61 I CB -0.309 37.613 38.000 -0.129 0.000 1.054 61 I HN 0.014 nan 8.210 nan 0.000 0.407 62 I N -0.822 119.636 120.570 -0.186 0.000 2.676 62 I HA -0.159 4.011 4.170 -0.000 0.000 0.259 62 I C 2.164 178.229 176.117 -0.087 0.000 1.194 62 I CA 1.626 62.804 61.300 -0.204 0.000 1.473 62 I CB -0.733 37.073 38.000 -0.323 0.000 1.096 62 I HN 0.208 nan 8.210 nan 0.000 0.443 63 T N -2.314 112.203 114.554 -0.063 0.000 3.107 63 T HA 0.439 4.789 4.350 -0.000 0.000 0.249 63 T C 1.553 176.247 174.700 -0.009 0.000 1.096 63 T CA 0.313 62.409 62.100 -0.007 0.000 1.012 63 T CB 0.228 69.102 68.868 0.010 0.000 0.977 63 T HN 0.714 nan 8.240 nan 0.000 0.527 64 G N 2.162 110.944 108.800 -0.030 0.000 2.159 64 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.256 64 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.256 64 G C 0.895 175.784 174.900 -0.018 0.000 0.977 64 G CA 0.244 45.331 45.100 -0.021 0.000 0.652 64 G HN 0.504 nan 8.290 nan 0.000 0.531 65 K N 0.230 120.616 120.400 -0.022 0.000 2.459 65 K HA 0.159 4.479 4.320 -0.000 0.000 0.193 65 K C 0.318 176.905 176.600 -0.022 0.000 1.030 65 K CA 0.790 57.067 56.287 -0.017 0.000 1.026 65 K CB 0.417 32.909 32.500 -0.014 0.000 0.809 65 K HN 0.543 nan 8.250 nan 0.000 0.504 66 D N 0.980 121.361 120.400 -0.032 0.000 2.863 66 D HA 0.052 4.692 4.640 -0.000 0.000 0.245 66 D C -0.584 175.695 176.300 -0.035 0.000 1.211 66 D CA -0.635 53.346 54.000 -0.033 0.000 0.888 66 D CB 1.389 42.165 40.800 -0.040 0.000 1.483 66 D HN -0.068 nan 8.370 nan 0.000 0.533 67 D N 2.000 122.383 120.400 -0.028 0.000 2.324 67 D HA 0.047 4.687 4.640 -0.000 0.000 0.235 67 D C 0.337 176.620 176.300 -0.030 0.000 1.095 67 D CA -0.029 53.956 54.000 -0.026 0.000 0.871 67 D CB 0.018 40.807 40.800 -0.017 0.000 0.906 67 D HN 0.117 nan 8.370 nan 0.000 0.522 68 R N -0.326 120.151 120.500 -0.037 0.000 2.546 68 R HA 0.557 4.897 4.340 -0.000 0.000 0.266 68 R C -0.590 175.678 176.300 -0.053 0.000 1.086 68 R CA -0.838 55.238 56.100 -0.041 0.000 1.160 68 R CB 1.411 31.686 30.300 -0.042 0.000 1.138 68 R HN -0.049 nan 8.270 nan 0.000 0.567 69 V N 2.707 122.588 119.914 -0.055 0.000 2.398 69 V HA 0.164 4.283 4.120 -0.000 0.000 0.286 69 V C -0.382 175.656 176.094 -0.093 0.000 1.026 69 V CA -0.778 61.480 62.300 -0.070 0.000 0.868 69 V CB 1.515 33.309 31.823 -0.049 0.000 0.982 69 V HN 0.444 nan 8.190 nan 0.000 0.443 70 L N 7.224 128.369 121.223 -0.129 0.000 2.360 70 L HA 0.427 4.767 4.340 -0.000 0.000 0.276 70 L C -0.294 176.477 176.870 -0.165 0.000 1.121 70 L CA 0.732 55.479 54.840 -0.156 0.000 0.845 70 L CB 0.999 42.928 42.059 -0.217 0.000 1.143 70 L HN 0.449 nan 8.230 nan 0.000 0.452 71 V N 6.826 126.650 119.914 -0.150 0.000 2.448 71 V HA 0.433 4.553 4.120 -0.000 0.000 0.295 71 V C -0.194 175.803 176.094 -0.163 0.000 1.025 71 V CA -0.610 61.594 62.300 -0.159 0.000 0.859 71 V CB 1.657 33.408 31.823 -0.121 0.000 0.988 71 V HN 0.497 nan 8.190 nan 0.000 0.431 72 I N 5.909 126.361 120.570 -0.197 0.000 2.388 72 I HA 0.458 4.628 4.170 -0.000 0.000 0.281 72 I C -0.243 175.816 176.117 -0.097 0.000 1.046 72 I CA -0.333 60.870 61.300 -0.161 0.000 1.187 72 I CB 1.179 39.022 38.000 -0.261 0.000 1.351 72 I HN 0.382 nan 8.210 nan 0.000 0.472 73 V N 5.699 125.593 119.914 -0.033 0.000 2.656 73 V HA 1.037 5.157 4.120 -0.000 0.000 0.307 73 V C -0.131 176.011 176.094 0.080 0.000 1.051 73 V CA 0.153 62.454 62.300 0.002 0.000 0.893 73 V CB 1.779 33.617 31.823 0.024 0.000 0.999 73 V HN 0.963 nan 8.190 nan 0.000 0.426 74 G N 5.362 114.156 108.800 -0.010 0.000 2.320 74 G HA2 0.370 4.330 3.960 -0.000 0.000 0.297 74 G HA3 0.370 4.330 3.960 -0.000 0.000 0.297 74 G C -3.558 171.153 174.900 -0.315 0.000 1.344 74 G CA -0.672 44.308 45.100 -0.200 0.000 0.851 74 G HN 0.650 nan 8.290 nan 0.000 0.567 75 P HA 0.152 nan 4.420 nan 0.000 0.267 75 P C 1.334 178.493 177.300 -0.235 0.000 1.201 75 P CA 0.012 62.926 63.100 -0.310 0.000 0.775 75 P CB 0.839 32.354 31.700 -0.307 0.000 0.854 76 C N 1.531 120.733 119.300 -0.163 0.000 2.422 76 C HA -0.013 4.447 4.460 -0.000 0.000 0.279 76 C C 0.810 175.775 174.990 -0.041 0.000 1.305 76 C CA 1.614 60.560 59.018 -0.121 0.000 1.757 76 C CB -1.577 26.144 27.740 -0.032 0.000 1.962 76 C HN 0.738 nan 8.230 nan 0.000 0.499 77 S N -1.047 114.677 115.700 0.041 0.000 2.543 77 S HA 0.643 5.113 4.470 -0.000 0.000 0.274 77 S C -1.313 173.377 174.600 0.151 0.000 1.149 77 S CA -0.718 57.587 58.200 0.175 0.000 0.866 77 S CB 0.710 64.090 63.200 0.299 0.000 1.111 77 S HN 0.170 nan 8.310 nan 0.000 0.457 78 I N 2.791 123.466 120.570 0.175 0.000 2.359 78 I HA 0.497 4.667 4.170 -0.000 0.000 0.294 78 I C 0.672 176.931 176.117 0.238 0.000 0.987 78 I CA -0.288 61.065 61.300 0.088 0.000 1.225 78 I CB 1.497 39.547 38.000 0.083 0.000 1.366 78 I HN 1.025 nan 8.210 nan 0.000 0.466 79 H N 1.411 120.572 119.070 0.151 0.000 3.622 79 H HA 0.370 4.925 4.556 -0.000 0.000 0.259 79 H C -0.522 174.840 175.328 0.056 0.000 1.145 79 H CA -0.397 55.745 56.048 0.157 0.000 1.178 79 H CB 0.318 30.063 29.762 -0.029 0.000 1.542 79 H HN 0.344 nan 8.280 nan 0.000 0.586 80 D N 0.917 121.192 120.400 -0.209 0.000 2.505 80 D HA 0.126 4.766 4.640 -0.000 0.000 0.250 80 D C 0.496 176.766 176.300 -0.051 0.000 1.164 80 D CA -0.548 53.398 54.000 -0.091 0.000 0.870 80 D CB 1.499 42.175 40.800 -0.205 0.000 1.160 80 D HN 0.121 nan 8.370 nan 0.000 0.549 81 L N 3.429 124.667 121.223 0.025 0.000 2.131 81 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 81 L C 1.964 178.861 176.870 0.044 0.000 1.092 81 L CA 1.489 56.353 54.840 0.039 0.000 0.759 81 L CB -0.241 41.849 42.059 0.053 0.000 0.903 81 L HN 0.413 nan 8.230 nan 0.000 0.435 82 E N -0.582 119.657 120.200 0.065 0.000 2.028 82 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 82 E C 2.353 179.039 176.600 0.144 0.000 0.984 82 E CA 1.294 57.755 56.400 0.103 0.000 0.800 82 E CB -0.621 29.155 29.700 0.126 0.000 0.758 82 E HN 0.386 nan 8.360 nan 0.000 0.448 83 A N 0.984 123.886 122.820 0.137 0.000 1.933 83 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 83 A C 2.336 179.876 177.584 -0.074 0.000 1.175 83 A CA 1.966 53.965 52.037 -0.064 0.000 0.628 83 A CB -0.815 17.886 19.000 -0.498 0.000 0.814 83 A HN 0.267 nan 8.150 nan 0.000 0.444 84 A N -1.146 121.638 122.820 -0.061 0.000 1.930 84 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 84 A C 2.134 179.745 177.584 0.045 0.000 1.175 84 A CA 1.990 54.010 52.037 -0.029 0.000 0.627 84 A CB -0.437 18.550 19.000 -0.022 0.000 0.815 84 A HN 0.507 nan 8.150 nan 0.000 0.443 85 Q N -0.214 119.613 119.800 0.044 0.000 2.167 85 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 85 Q C 1.960 177.972 176.000 0.021 0.000 0.970 85 Q CA 1.734 57.560 55.803 0.039 0.000 0.855 85 Q CB -0.222 28.538 28.738 0.037 0.000 0.911 85 Q HN 0.721 nan 8.270 nan 0.000 0.438 86 E N -1.134 119.088 120.200 0.036 0.000 2.047 86 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 86 E C 1.707 178.246 176.600 -0.101 0.000 0.987 86 E CA 1.087 57.484 56.400 -0.005 0.000 0.799 86 E CB -0.248 29.507 29.700 0.093 0.000 0.752 86 E HN 0.493 nan 8.360 nan 0.000 0.449 87 Y N 0.975 121.162 120.300 -0.188 0.000 2.207 87 Y HA -0.242 4.308 4.550 -0.000 0.000 0.287 87 Y C 2.035 177.782 175.900 -0.256 0.000 1.156 87 Y CA 1.734 59.669 58.100 -0.274 0.000 1.182 87 Y CB -0.392 37.966 38.460 -0.169 0.000 0.979 87 Y HN 0.058 nan 8.280 nan 0.000 0.521 88 A N 0.499 123.342 122.820 0.039 0.000 1.930 88 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 88 A C 2.195 179.706 177.584 -0.123 0.000 1.175 88 A CA 1.644 53.682 52.037 0.001 0.000 0.627 88 A CB -1.292 17.736 19.000 0.047 0.000 0.815 88 A HN 0.692 nan 8.150 nan 0.000 0.443 89 L N -0.591 120.544 121.223 -0.146 0.000 2.012 89 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 89 L C 2.259 178.990 176.870 -0.231 0.000 1.073 89 L CA 2.366 57.117 54.840 -0.149 0.000 0.748 89 L CB -0.691 41.290 42.059 -0.130 0.000 0.891 89 L HN 0.273 nan 8.230 nan 0.000 0.431 90 R N -0.280 119.957 120.500 -0.439 0.000 2.070 90 R HA -0.114 4.226 4.340 -0.000 0.000 0.233 90 R C 2.369 178.418 176.300 -0.417 0.000 1.137 90 R CA 1.698 57.412 56.100 -0.643 0.000 0.945 90 R CB -0.965 28.418 30.300 -1.530 0.000 0.845 90 R HN 0.361 nan 8.270 nan 0.000 0.430 91 L N 1.676 122.625 121.223 -0.457 0.000 2.131 91 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 91 L C 2.195 179.062 176.870 -0.005 0.000 1.092 91 L CA 1.786 56.591 54.840 -0.059 0.000 0.759 91 L CB -0.379 41.640 42.059 -0.067 0.000 0.903 91 L HN -0.063 nan 8.230 nan 0.000 0.435 92 K N 0.376 120.742 120.400 -0.056 0.000 2.097 92 K HA -0.198 4.122 4.320 -0.000 0.000 0.205 92 K C 1.972 178.565 176.600 -0.013 0.000 1.050 92 K CA 1.951 58.222 56.287 -0.026 0.000 0.938 92 K CB -0.137 32.341 32.500 -0.036 0.000 0.718 92 K HN 0.490 nan 8.250 nan 0.000 0.442 93 K N 0.585 120.973 120.400 -0.020 0.000 2.076 93 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 93 K C 1.961 178.580 176.600 0.032 0.000 1.051 93 K CA 1.122 57.409 56.287 -0.000 0.000 0.949 93 K CB -0.924 31.570 32.500 -0.011 0.000 0.726 93 K HN 0.082 nan 8.250 nan 0.000 0.443 94 L N 1.392 122.661 121.223 0.078 0.000 2.079 94 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 94 L C 2.240 179.138 176.870 0.047 0.000 1.081 94 L CA 2.253 57.151 54.840 0.097 0.000 0.752 94 L CB -0.965 41.213 42.059 0.197 0.000 0.896 94 L HN 0.561 nan 8.230 nan 0.000 0.433 95 S N -0.283 115.442 115.700 0.041 0.000 2.356 95 S HA -0.197 4.273 4.470 -0.000 0.000 0.223 95 S C 1.597 176.201 174.600 0.006 0.000 1.032 95 S CA 1.491 59.702 58.200 0.017 0.000 1.005 95 S CB -0.205 63.003 63.200 0.013 0.000 0.867 95 S HN 0.520 nan 8.310 nan 0.000 0.449 96 D N 0.940 121.343 120.400 0.006 0.000 2.123 96 D HA -0.136 4.503 4.640 -0.000 0.000 0.196 96 D C 1.974 178.275 176.300 0.001 0.000 0.992 96 D CA 1.225 55.225 54.000 0.001 0.000 0.833 96 D CB -0.460 40.340 40.800 0.000 0.000 0.954 96 D HN 0.655 nan 8.370 nan 0.000 0.455 97 E N 0.253 120.457 120.200 0.006 0.000 2.051 97 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 97 E C 1.860 178.459 176.600 -0.002 0.000 0.991 97 E CA 0.589 56.992 56.400 0.004 0.000 0.799 97 E CB 0.074 29.780 29.700 0.010 0.000 0.748 97 E HN 0.234 nan 8.360 nan 0.000 0.449 98 L N 1.062 122.283 121.223 -0.003 0.000 2.628 98 L HA 0.095 4.435 4.340 -0.000 0.000 0.229 98 L C 1.869 178.731 176.870 -0.013 0.000 1.137 98 L CA -0.012 54.822 54.840 -0.011 0.000 0.909 98 L CB -0.094 41.956 42.059 -0.016 0.000 1.137 98 L HN 0.069 nan 8.230 nan 0.000 0.470 99 K N 0.375 120.768 120.400 -0.011 0.000 2.520 99 K HA -0.090 4.230 4.320 -0.000 0.000 0.197 99 K C 1.636 178.226 176.600 -0.016 0.000 1.043 99 K CA 1.243 57.521 56.287 -0.014 0.000 0.944 99 K CB -0.349 32.144 32.500 -0.011 0.000 0.770 99 K HN 0.245 nan 8.250 nan 0.000 0.480 100 G N 0.982 109.774 108.800 -0.015 0.000 2.683 100 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.213 100 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.213 100 G C 0.729 175.618 174.900 -0.018 0.000 1.142 100 G CA 0.275 45.366 45.100 -0.015 0.000 0.793 100 G HN 0.328 nan 8.290 nan 0.000 0.534 101 D N -0.591 119.797 120.400 -0.020 0.000 2.473 101 D HA 0.209 4.849 4.640 -0.000 0.000 0.230 101 D C 0.585 176.868 176.300 -0.029 0.000 1.097 101 D CA 0.144 54.131 54.000 -0.022 0.000 0.861 101 D CB 1.203 41.992 40.800 -0.019 0.000 1.114 101 D HN 0.218 nan 8.370 nan 0.000 0.500 102 L N 0.134 121.338 121.223 -0.031 0.000 2.409 102 L HA 0.418 4.758 4.340 -0.000 0.000 0.262 102 L C -0.425 176.421 176.870 -0.041 0.000 0.992 102 L CA -0.769 54.047 54.840 -0.041 0.000 0.817 102 L CB 2.702 44.736 42.059 -0.042 0.000 1.350 102 L HN -0.267 nan 8.230 nan 0.000 0.411 103 S N 2.624 118.291 115.700 -0.054 0.000 2.520 103 S HA 0.609 5.079 4.470 -0.000 0.000 0.324 103 S C -0.589 173.975 174.600 -0.060 0.000 1.069 103 S CA -0.465 57.703 58.200 -0.053 0.000 1.121 103 S CB 0.096 63.258 63.200 -0.062 0.000 0.971 103 S HN 0.426 nan 8.310 nan 0.000 0.463 104 I N 5.647 126.192 120.570 -0.042 0.000 2.396 104 I HA 0.466 4.636 4.170 -0.000 0.000 0.292 104 I C -0.245 175.855 176.117 -0.028 0.000 0.999 104 I CA -0.517 60.762 61.300 -0.035 0.000 1.310 104 I CB 1.320 39.314 38.000 -0.010 0.000 1.404 104 I HN 0.504 nan 8.210 nan 0.000 0.496 105 I N 6.332 126.882 120.570 -0.034 0.000 2.498 105 I HA 0.359 4.529 4.170 -0.000 0.000 0.290 105 I C -0.348 175.777 176.117 0.014 0.000 1.032 105 I CA -0.634 60.654 61.300 -0.020 0.000 1.073 105 I CB 2.176 40.154 38.000 -0.037 0.000 1.251 105 I HN 0.561 nan 8.210 nan 0.000 0.426 106 M N 5.721 125.340 119.600 0.031 0.000 2.233 106 M HA 0.416 4.895 4.480 -0.000 0.000 0.355 106 M C -0.363 175.983 176.300 0.076 0.000 1.191 106 M CA -0.323 55.021 55.300 0.073 0.000 1.101 106 M CB 0.790 33.444 32.600 0.092 0.000 1.592 106 M HN 0.475 nan 8.290 nan 0.000 0.461 107 R N 3.558 124.107 120.500 0.081 0.000 2.296 107 R HA 0.336 4.676 4.340 -0.000 0.000 0.323 107 R C -0.609 175.781 176.300 0.150 0.000 1.067 107 R CA -0.019 56.169 56.100 0.147 0.000 0.946 107 R CB 0.363 30.595 30.300 -0.114 0.000 0.991 107 R HN 0.724 nan 8.270 nan 0.000 0.448 108 A N 4.753 127.741 122.820 0.279 0.000 3.204 108 A HA 0.225 4.545 4.320 -0.000 0.000 0.327 108 A C -1.156 176.679 177.584 0.418 0.000 0.998 108 A CA -0.585 51.588 52.037 0.227 0.000 0.891 108 A CB 0.257 19.253 19.000 -0.006 0.000 1.061 108 A HN 0.569 nan 8.150 nan 0.000 0.478 109 Y N 1.066 121.428 120.300 0.103 0.000 2.480 109 Y HA 0.248 4.798 4.550 -0.000 0.000 0.341 109 Y C 1.124 177.069 175.900 0.076 0.000 1.031 109 Y CA -0.423 57.736 58.100 0.098 0.000 1.295 109 Y CB 0.690 39.190 38.460 0.067 0.000 1.162 109 Y HN 0.510 nan 8.280 nan 0.000 0.523 110 L N 1.710 122.996 121.223 0.105 0.000 2.463 110 L HA 0.222 4.562 4.340 -0.000 0.000 0.219 110 L C 0.041 176.832 176.870 -0.132 0.000 1.088 110 L CA 0.457 55.282 54.840 -0.026 0.000 0.849 110 L CB 0.185 42.180 42.059 -0.107 0.000 1.012 110 L HN 0.463 nan 8.230 nan 0.000 0.468 111 E N 0.911 121.051 120.200 -0.101 0.000 2.234 111 E HA 0.411 4.761 4.350 -0.000 0.000 0.266 111 E C -0.943 175.619 176.600 -0.063 0.000 0.877 111 E CA -0.743 55.577 56.400 -0.132 0.000 0.758 111 E CB 1.936 31.567 29.700 -0.116 0.000 1.170 111 E HN -0.146 nan 8.360 nan 0.000 0.415 112 K N 3.174 123.518 120.400 -0.093 0.000 2.413 112 K HA 0.374 4.694 4.320 -0.000 0.000 0.257 112 K C -2.563 174.028 176.600 -0.015 0.000 0.946 112 K CA -2.326 53.954 56.287 -0.012 0.000 0.823 112 K CB 1.678 34.183 32.500 0.008 0.000 1.109 112 K HN 0.388 nan 8.250 nan 0.000 0.427 113 P HA 0.234 nan 4.420 nan 0.000 0.276 113 P C -0.414 176.895 177.300 0.015 0.000 1.235 113 P CA -0.467 62.628 63.100 -0.007 0.000 0.772 113 P CB 0.913 32.598 31.700 -0.025 0.000 0.871 114 R N 1.512 122.021 120.500 0.015 0.000 2.604 114 R HA 0.270 4.610 4.340 -0.000 0.000 0.287 114 R C 1.744 178.059 176.300 0.026 0.000 0.970 114 R CA -0.354 55.766 56.100 0.033 0.000 0.946 114 R CB 0.730 31.054 30.300 0.041 0.000 1.127 114 R HN 0.536 nan 8.270 nan 0.000 0.473 115 T N -2.324 112.251 114.554 0.035 0.000 2.788 115 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 115 T C 1.289 176.003 174.700 0.023 0.000 1.044 115 T CA 2.120 64.238 62.100 0.029 0.000 1.139 115 T CB 0.020 68.909 68.868 0.036 0.000 0.867 115 T HN 0.708 nan 8.240 nan 0.000 0.454 116 T N -0.704 113.867 114.554 0.029 0.000 3.482 116 T HA 0.478 4.828 4.350 -0.000 0.000 0.195 116 T C 0.167 174.886 174.700 0.031 0.000 0.940 116 T CA 0.237 62.352 62.100 0.025 0.000 1.044 116 T CB 0.336 69.219 68.868 0.026 0.000 1.209 116 T HN 0.812 nan 8.240 nan 0.000 0.318 117 V N -0.876 119.063 119.914 0.043 0.000 3.049 117 V HA 0.967 5.087 4.120 -0.000 0.000 0.309 117 V C -0.209 175.933 176.094 0.080 0.000 1.148 117 V CA -0.063 62.271 62.300 0.057 0.000 0.990 117 V CB 1.139 32.994 31.823 0.053 0.000 1.039 117 V HN 1.516 nan 8.190 nan 0.000 0.430 118 G N 0.525 109.389 108.800 0.108 0.000 2.324 118 G HA2 0.326 4.286 3.960 -0.000 0.000 0.293 118 G HA3 0.326 4.286 3.960 -0.000 0.000 0.293 118 G C -2.054 172.970 174.900 0.206 0.000 1.297 118 G CA -0.413 44.776 45.100 0.149 0.000 0.853 118 G HN 1.657 nan 8.290 nan 0.000 0.535 119 W N 1.978 123.299 121.300 0.035 0.000 2.505 119 W HA 0.449 5.108 4.660 -0.000 0.000 0.332 119 W C 1.246 177.791 176.519 0.043 0.000 1.434 119 W CA 0.105 57.464 57.345 0.024 0.000 1.320 119 W CB 0.578 30.030 29.460 -0.014 0.000 1.363 119 W HN 0.463 nan 8.180 nan 0.000 0.565 120 K N 5.143 125.338 120.400 -0.342 0.000 2.444 120 K HA 0.353 4.673 4.320 -0.000 0.000 0.193 120 K C 0.817 177.009 176.600 -0.680 0.000 1.024 120 K CA 0.565 56.635 56.287 -0.362 0.000 1.077 120 K CB -0.051 32.343 32.500 -0.175 0.000 0.833 120 K HN 0.690 nan 8.250 nan 0.000 0.517 121 G N 0.641 108.492 108.800 -1.582 0.000 2.371 121 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.663 121 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.663 121 G C -0.183 174.008 174.900 -1.182 0.000 1.311 121 G CA -0.688 43.492 45.100 -1.533 0.000 0.985 121 G HN 0.010 nan 8.290 nan 0.000 0.566 122 L N 0.413 121.366 121.223 -0.451 0.000 2.083 122 L HA 0.185 4.525 4.340 -0.000 0.000 0.209 122 L C 2.727 179.549 176.870 -0.080 0.000 1.083 122 L CA 2.365 57.202 54.840 -0.004 0.000 0.752 122 L CB -0.625 41.480 42.059 0.076 0.000 0.899 122 L HN 0.628 nan 8.230 nan 0.000 0.433 123 I N -0.653 119.813 120.570 -0.174 0.000 2.193 123 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 123 I C 2.358 178.402 176.117 -0.121 0.000 1.084 123 I CA 1.519 62.724 61.300 -0.159 0.000 1.365 123 I CB -0.621 37.262 38.000 -0.194 0.000 1.064 123 I HN 0.426 nan 8.210 nan 0.000 0.410 124 N N 0.439 119.048 118.700 -0.153 0.000 2.166 124 N HA -0.189 4.551 4.740 -0.000 0.000 0.186 124 N C 0.060 175.581 175.510 0.018 0.000 1.019 124 N CA 1.481 54.500 53.050 -0.052 0.000 0.856 124 N CB 0.222 38.661 38.487 -0.081 0.000 0.993 124 N HN 0.272 nan 8.380 nan 0.000 0.426 125 D N -1.115 119.252 120.400 -0.056 0.000 2.752 125 D HA 0.191 4.831 4.640 -0.000 0.000 0.242 125 D C -1.997 174.428 176.300 0.209 0.000 1.295 125 D CA -1.176 52.820 54.000 -0.006 0.000 0.846 125 D CB 1.078 41.784 40.800 -0.157 0.000 1.454 125 D HN 0.014 nan 8.370 nan 0.000 0.535 126 P HA -0.132 nan 4.420 nan 0.000 0.217 126 P C 0.476 177.860 177.300 0.139 0.000 1.148 126 P CA 0.995 64.195 63.100 0.167 0.000 0.828 126 P CB 0.441 32.183 31.700 0.071 0.000 0.783 127 D N -0.145 120.289 120.400 0.058 0.000 2.349 127 D HA -0.011 4.629 4.640 -0.000 0.000 0.224 127 D C 1.194 177.456 176.300 -0.063 0.000 1.029 127 D CA 0.617 54.613 54.000 -0.006 0.000 0.879 127 D CB -0.206 40.576 40.800 -0.030 0.000 0.906 127 D HN 0.099 nan 8.370 nan 0.000 0.528 128 V N 0.381 120.284 119.914 -0.019 0.000 4.253 128 V HA -0.333 3.787 4.120 -0.000 0.000 0.233 128 V C -0.151 175.811 176.094 -0.220 0.000 0.511 128 V CA 1.542 63.711 62.300 -0.219 0.000 0.872 128 V CB -2.886 28.554 31.823 -0.637 0.000 0.899 128 V HN 0.388 nan 8.190 nan 0.000 1.196 129 N N -0.560 118.041 118.700 -0.164 0.000 2.433 129 N HA 0.226 4.966 4.740 -0.000 0.000 0.270 129 N C 0.162 175.571 175.510 -0.169 0.000 1.354 129 N CA -0.086 52.876 53.050 -0.145 0.000 0.889 129 N CB -0.185 38.240 38.487 -0.103 0.000 1.285 129 N HN 0.656 nan 8.380 nan 0.000 0.503 130 N N 0.123 118.630 118.700 -0.321 0.000 2.725 130 N HA -0.160 4.580 4.740 -0.000 0.000 0.251 130 N C -0.078 175.244 175.510 -0.314 0.000 1.031 130 N CA 1.472 54.230 53.050 -0.488 0.000 0.720 130 N CB -1.365 37.116 38.487 -0.010 0.000 0.930 130 N HN 0.760 nan 8.380 nan 0.000 0.543 131 T N -4.689 109.617 114.554 -0.413 0.000 2.975 131 T HA 0.219 4.569 4.350 -0.000 0.000 0.257 131 T C 0.622 175.381 174.700 0.099 0.000 1.003 131 T CA -0.126 61.951 62.100 -0.037 0.000 0.932 131 T CB -0.156 68.691 68.868 -0.035 0.000 1.087 131 T HN 0.187 nan 8.240 nan 0.000 0.512 132 F N 2.207 122.183 119.950 0.044 0.000 2.829 132 F HA -0.146 4.381 4.527 -0.000 0.000 0.237 132 F C 0.431 176.238 175.800 0.011 0.000 1.017 132 F CA -0.196 57.820 58.000 0.026 0.000 0.882 132 F CB -2.320 36.687 39.000 0.012 0.000 0.795 132 F HN 0.272 nan 8.300 nan 0.000 0.848 133 N N 1.936 120.686 118.700 0.084 0.000 2.968 133 N HA 0.230 4.970 4.740 -0.000 0.000 0.271 133 N C 1.167 176.698 175.510 0.034 0.000 1.174 133 N CA 0.033 53.118 53.050 0.059 0.000 1.096 133 N CB 0.007 38.512 38.487 0.029 0.000 1.403 133 N HN 0.565 nan 8.380 nan 0.000 0.522 134 I N 1.053 121.648 120.570 0.042 0.000 2.286 134 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 134 I C 1.893 177.974 176.117 -0.060 0.000 1.115 134 I CA 0.586 61.878 61.300 -0.014 0.000 1.392 134 I CB -0.036 37.958 38.000 -0.011 0.000 1.065 134 I HN 0.422 nan 8.210 nan 0.000 0.418 135 N N 0.982 119.664 118.700 -0.031 0.000 2.104 135 N HA -0.239 4.501 4.740 -0.000 0.000 0.190 135 N C 1.850 177.335 175.510 -0.042 0.000 1.024 135 N CA 1.348 54.375 53.050 -0.039 0.000 0.853 135 N CB -0.212 38.275 38.487 -0.000 0.000 1.008 135 N HN 0.396 nan 8.380 nan 0.000 0.424 136 K N 0.574 120.961 120.400 -0.021 0.000 2.155 136 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 136 K C 1.986 178.566 176.600 -0.034 0.000 1.052 136 K CA 1.134 57.411 56.287 -0.016 0.000 0.948 136 K CB -0.218 32.282 32.500 0.001 0.000 0.728 136 K HN 0.100 nan 8.250 nan 0.000 0.448 137 G N 1.279 110.051 108.800 -0.046 0.000 2.422 137 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 137 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 137 G C 1.439 176.263 174.900 -0.127 0.000 1.146 137 G CA 0.528 45.589 45.100 -0.066 0.000 0.769 137 G HN 0.197 nan 8.290 nan 0.000 0.547 138 L N -0.329 120.792 121.223 -0.169 0.000 2.109 138 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 138 L C 3.168 179.946 176.870 -0.153 0.000 1.086 138 L CA 0.948 55.641 54.840 -0.246 0.000 0.760 138 L CB -0.366 41.456 42.059 -0.394 0.000 0.910 138 L HN 0.278 nan 8.230 nan 0.000 0.437 139 Q N -0.959 118.789 119.800 -0.086 0.000 2.046 139 Q HA -0.197 4.143 4.340 -0.000 0.000 0.200 139 Q C 2.429 178.403 176.000 -0.042 0.000 0.975 139 Q CA 1.718 57.498 55.803 -0.038 0.000 0.836 139 Q CB -0.267 28.463 28.738 -0.013 0.000 0.896 139 Q HN 0.305 nan 8.270 nan 0.000 0.428 140 S N 0.117 115.791 115.700 -0.043 0.000 2.400 140 S HA -0.176 4.294 4.470 -0.000 0.000 0.232 140 S C 1.895 176.461 174.600 -0.056 0.000 1.025 140 S CA 1.136 59.321 58.200 -0.026 0.000 0.993 140 S CB -0.155 63.041 63.200 -0.007 0.000 0.808 140 S HN 0.459 nan 8.310 nan 0.000 0.478 141 A N 1.173 123.911 122.820 -0.137 0.000 1.898 141 A HA 0.096 4.416 4.320 -0.000 0.000 0.214 141 A C 2.162 179.537 177.584 -0.348 0.000 1.183 141 A CA 1.167 53.038 52.037 -0.277 0.000 0.622 141 A CB -0.590 18.174 19.000 -0.395 0.000 0.824 141 A HN 0.553 nan 8.150 nan 0.000 0.444 142 R N -0.868 119.498 120.500 -0.223 0.000 2.115 142 R HA -0.165 4.175 4.340 -0.000 0.000 0.230 142 R C 2.311 178.623 176.300 0.020 0.000 1.111 142 R CA 1.662 57.697 56.100 -0.108 0.000 0.976 142 R CB -0.151 30.132 30.300 -0.028 0.000 0.870 142 R HN 0.524 nan 8.270 nan 0.000 0.445 143 Q N 0.742 120.550 119.800 0.013 0.000 2.046 143 Q HA -0.152 4.188 4.340 -0.000 0.000 0.200 143 Q C 1.928 177.983 176.000 0.092 0.000 0.975 143 Q CA 1.498 57.330 55.803 0.049 0.000 0.836 143 Q CB -0.391 28.366 28.738 0.032 0.000 0.896 143 Q HN 0.338 nan 8.270 nan 0.000 0.428 144 L N -0.397 120.887 121.223 0.102 0.000 1.989 144 L HA -0.141 4.199 4.340 -0.000 0.000 0.211 144 L C 1.910 178.963 176.870 0.306 0.000 1.071 144 L CA 1.908 56.855 54.840 0.179 0.000 0.749 144 L CB -0.967 41.206 42.059 0.190 0.000 0.890 144 L HN 0.230 nan 8.230 nan 0.000 0.431 145 F N -0.711 119.247 119.950 0.015 0.000 2.161 145 F HA -0.160 4.366 4.527 -0.000 0.000 0.300 145 F C 2.519 178.327 175.800 0.013 0.000 1.089 145 F CA 1.278 59.285 58.000 0.011 0.000 1.282 145 F CB -1.323 37.680 39.000 0.005 0.000 1.010 145 F HN -0.037 nan 8.300 nan 0.000 0.485 146 V N 0.146 120.186 119.914 0.210 0.000 2.379 146 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 146 V C 2.206 178.349 176.094 0.081 0.000 1.044 146 V CA 1.662 64.032 62.300 0.117 0.000 1.036 146 V CB -0.617 31.260 31.823 0.090 0.000 0.664 146 V HN 0.266 nan 8.190 nan 0.000 0.453 147 N N 0.381 119.132 118.700 0.086 0.000 2.043 147 N HA -0.151 4.589 4.740 -0.000 0.000 0.193 147 N C 1.673 177.210 175.510 0.045 0.000 1.037 147 N CA 1.324 54.410 53.050 0.059 0.000 0.851 147 N CB -0.628 37.897 38.487 0.062 0.000 1.027 147 N HN 0.222 nan 8.380 nan 0.000 0.422 148 L N 1.127 122.381 121.223 0.052 0.000 1.971 148 L HA -0.170 4.170 4.340 -0.000 0.000 0.215 148 L C 2.625 179.493 176.870 -0.003 0.000 1.072 148 L CA 2.017 56.869 54.840 0.019 0.000 0.758 148 L CB -1.826 40.230 42.059 -0.004 0.000 0.889 148 L HN 0.403 nan 8.230 nan 0.000 0.433 149 T N -3.750 110.797 114.554 -0.011 0.000 2.915 149 T HA -0.175 4.175 4.350 -0.000 0.000 0.269 149 T C 1.759 176.460 174.700 0.001 0.000 1.071 149 T CA 1.287 63.377 62.100 -0.017 0.000 1.132 149 T CB -0.634 68.222 68.868 -0.021 0.000 0.878 149 T HN 0.242 nan 8.240 nan 0.000 0.479 150 N N 2.045 120.753 118.700 0.014 0.000 2.223 150 N HA -0.030 4.710 4.740 -0.000 0.000 0.185 150 N C 1.594 177.109 175.510 0.007 0.000 1.016 150 N CA 1.239 54.297 53.050 0.015 0.000 0.863 150 N CB -0.603 37.897 38.487 0.022 0.000 0.983 150 N HN 0.810 nan 8.380 nan 0.000 0.429 151 I N -4.030 116.542 120.570 0.004 0.000 3.749 151 I HA 0.396 4.566 4.170 -0.000 0.000 0.314 151 I C 0.937 177.050 176.117 -0.006 0.000 1.267 151 I CA 0.329 61.628 61.300 -0.002 0.000 1.169 151 I CB -0.431 37.565 38.000 -0.006 0.000 1.009 151 I HN 0.097 nan 8.210 nan 0.000 0.444 152 G N 2.015 110.812 108.800 -0.005 0.000 2.143 152 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.249 152 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.249 152 G C -0.287 174.606 174.900 -0.011 0.000 0.981 152 G CA 0.221 45.317 45.100 -0.007 0.000 0.665 152 G HN 0.438 nan 8.290 nan 0.000 0.528 153 L N 1.686 122.900 121.223 -0.014 0.000 2.262 153 L HA 0.679 5.018 4.340 -0.000 0.000 0.288 153 L C -1.997 174.854 176.870 -0.032 0.000 1.035 153 L CA -2.445 52.386 54.840 -0.015 0.000 0.820 153 L CB 1.017 43.072 42.059 -0.006 0.000 1.204 153 L HN -0.128 nan 8.230 nan 0.000 0.424 154 P HA 0.189 nan 4.420 nan 0.000 0.268 154 P C -0.859 176.395 177.300 -0.077 0.000 1.208 154 P CA 0.203 63.270 63.100 -0.055 0.000 0.777 154 P CB 0.501 32.179 31.700 -0.036 0.000 0.875 155 I N -1.462 119.021 120.570 -0.144 0.000 2.892 155 I HA 0.937 5.107 4.170 -0.000 0.000 0.306 155 I C -0.276 175.733 176.117 -0.181 0.000 1.078 155 I CA -1.074 60.108 61.300 -0.197 0.000 1.032 155 I CB 2.599 40.346 38.000 -0.421 0.000 1.229 155 I HN 0.357 nan 8.210 nan 0.000 0.435 156 G N 1.038 109.796 108.800 -0.070 0.000 2.660 156 G HA2 0.650 4.609 3.960 -0.000 0.000 0.294 156 G HA3 0.650 4.609 3.960 -0.000 0.000 0.294 156 G C -1.792 173.106 174.900 -0.002 0.000 1.369 156 G CA -0.571 44.558 45.100 0.048 0.000 0.912 156 G HN 0.789 nan 8.290 nan 0.000 0.479 157 S N -0.909 114.634 115.700 -0.261 0.000 2.625 157 S HA 0.518 4.988 4.470 -0.000 0.000 0.271 157 S C -1.365 172.750 174.600 -0.808 0.000 1.161 157 S CA -0.646 57.172 58.200 -0.637 0.000 0.820 157 S CB 1.915 65.002 63.200 -0.187 0.000 1.137 157 S HN 0.705 nan 8.310 nan 0.000 0.470 158 E N 2.191 121.760 120.200 -1.053 0.000 2.229 158 E HA 0.209 4.559 4.350 -0.000 0.000 0.283 158 E C -0.469 175.957 176.600 -0.290 0.000 1.030 158 E CA -0.492 55.583 56.400 -0.541 0.000 0.836 158 E CB 0.460 29.956 29.700 -0.340 0.000 1.068 158 E HN 0.510 nan 8.360 nan 0.000 0.401 159 M N 6.616 126.095 119.600 -0.202 0.000 3.011 159 M HA 0.035 4.515 4.480 -0.000 0.000 0.292 159 M C 0.483 176.789 176.300 0.011 0.000 1.440 159 M CA 0.055 55.303 55.300 -0.086 0.000 1.552 159 M CB -0.126 32.431 32.600 -0.071 0.000 1.187 159 M HN 0.616 nan 8.290 nan 0.000 0.520 160 L N 1.397 122.621 121.223 0.001 0.000 2.189 160 L HA 0.257 4.596 4.340 -0.000 0.000 0.199 160 L C 0.773 177.737 176.870 0.157 0.000 1.074 160 L CA 1.599 56.497 54.840 0.097 0.000 0.783 160 L CB -0.124 41.932 42.059 -0.004 0.000 0.955 160 L HN 0.439 nan 8.230 nan 0.000 0.460 161 D N -0.750 119.661 120.400 0.019 0.000 2.345 161 D HA 0.052 4.692 4.640 -0.000 0.000 0.247 161 D C 0.760 177.016 176.300 -0.073 0.000 1.108 161 D CA 0.722 54.712 54.000 -0.018 0.000 0.894 161 D CB 1.772 42.551 40.800 -0.035 0.000 1.203 161 D HN 0.386 nan 8.370 nan 0.000 0.430 162 T N 0.717 115.203 114.554 -0.114 0.000 3.100 162 T HA 0.122 4.472 4.350 -0.000 0.000 0.253 162 T C 1.910 176.580 174.700 -0.050 0.000 1.118 162 T CA 0.174 62.182 62.100 -0.154 0.000 1.058 162 T CB 0.101 68.837 68.868 -0.219 0.000 0.953 162 T HN 0.423 nan 8.240 nan 0.000 0.515 163 I N 1.771 122.340 120.570 -0.002 0.000 3.039 163 I HA -0.006 4.164 4.170 -0.000 0.000 0.270 163 I C 2.841 179.051 176.117 0.155 0.000 1.150 163 I CA 0.768 62.110 61.300 0.070 0.000 1.448 163 I CB -0.220 37.831 38.000 0.086 0.000 1.197 163 I HN 0.308 nan 8.210 nan 0.000 0.450 164 S N 1.846 117.604 115.700 0.096 0.000 2.387 164 S HA -0.100 4.370 4.470 -0.000 0.000 0.230 164 S C -0.447 174.257 174.600 0.174 0.000 1.035 164 S CA 1.057 59.320 58.200 0.106 0.000 1.014 164 S CB -1.959 61.207 63.200 -0.058 0.000 0.836 164 S HN 0.199 nan 8.310 nan 0.000 0.466 165 P HA -0.105 nan 4.420 nan 0.000 0.217 165 P C 1.564 178.935 177.300 0.118 0.000 1.148 165 P CA 1.252 64.417 63.100 0.109 0.000 0.828 165 P CB -0.195 31.548 31.700 0.071 0.000 0.783 166 Q N -2.076 117.781 119.800 0.094 0.000 2.297 166 Q HA -0.158 4.182 4.340 -0.000 0.000 0.208 166 Q C 1.511 177.458 176.000 -0.087 0.000 0.981 166 Q CA 1.486 57.269 55.803 -0.032 0.000 0.876 166 Q CB -0.583 28.072 28.738 -0.139 0.000 0.921 166 Q HN 0.499 nan 8.270 nan 0.000 0.446 167 Y N -1.423 118.865 120.300 -0.018 0.000 2.509 167 Y HA 0.036 4.586 4.550 -0.000 0.000 0.270 167 Y C 1.659 177.548 175.900 -0.019 0.000 1.103 167 Y CA 0.314 58.397 58.100 -0.028 0.000 1.278 167 Y CB 0.627 39.054 38.460 -0.055 0.000 1.087 167 Y HN -0.016 nan 8.280 nan 0.000 0.542 168 L N -1.691 119.629 121.223 0.162 0.000 2.920 168 L HA 0.408 4.748 4.340 -0.000 0.000 0.257 168 L C 2.072 179.072 176.870 0.216 0.000 1.150 168 L CA 0.627 55.560 54.840 0.155 0.000 0.959 168 L CB -1.234 40.857 42.059 0.053 0.000 1.321 168 L HN 0.098 nan 8.230 nan 0.000 0.555 169 A N 1.558 124.493 122.820 0.191 0.000 1.948 169 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 169 A C 1.884 179.594 177.584 0.210 0.000 1.177 169 A CA 2.190 54.376 52.037 0.249 0.000 0.636 169 A CB -0.523 18.616 19.000 0.231 0.000 0.815 169 A HN 0.605 nan 8.150 nan 0.000 0.449 170 D N 0.042 120.530 120.400 0.145 0.000 2.263 170 D HA -0.124 4.516 4.640 -0.000 0.000 0.208 170 D C 1.407 177.764 176.300 0.095 0.000 0.971 170 D CA 1.052 55.120 54.000 0.112 0.000 0.867 170 D CB -0.399 40.449 40.800 0.080 0.000 0.929 170 D HN 0.529 nan 8.370 nan 0.000 0.492 171 L N 0.332 121.620 121.223 0.108 0.000 2.640 171 L HA 0.195 4.535 4.340 -0.000 0.000 0.230 171 L C 0.268 177.103 176.870 -0.059 0.000 1.123 171 L CA -0.238 54.640 54.840 0.065 0.000 0.900 171 L CB 0.938 43.093 42.059 0.160 0.000 1.146 171 L HN -0.197 nan 8.230 nan 0.000 0.484 172 V N -0.811 119.038 119.914 -0.108 0.000 2.539 172 V HA 0.218 4.338 4.120 -0.000 0.000 0.292 172 V C 0.862 176.677 176.094 -0.465 0.000 1.045 172 V CA 0.037 62.108 62.300 -0.381 0.000 0.945 172 V CB 1.760 33.228 31.823 -0.592 0.000 0.993 172 V HN 0.083 nan 8.190 nan 0.000 0.464 173 S N 2.706 118.169 115.700 -0.394 0.000 2.520 173 S HA 0.331 4.801 4.470 -0.000 0.000 0.219 173 S C -0.232 174.307 174.600 -0.103 0.000 1.028 173 S CA 0.081 58.170 58.200 -0.185 0.000 0.921 173 S CB 0.241 63.409 63.200 -0.054 0.000 0.844 173 S HN 0.635 nan 8.310 nan 0.000 0.495 174 F N 0.872 120.557 119.950 -0.441 0.000 2.581 174 F HA 0.689 5.216 4.527 -0.000 0.000 0.311 174 F C -0.581 175.062 175.800 -0.262 0.000 1.113 174 F CA -0.733 57.161 58.000 -0.176 0.000 0.935 174 F CB 1.065 40.056 39.000 -0.013 0.000 1.232 174 F HN -0.063 nan 8.300 nan 0.000 0.445 175 G N 3.113 111.372 108.800 -0.901 0.000 2.590 175 G HA2 0.740 4.700 3.960 -0.000 0.000 0.310 175 G HA3 0.740 4.700 3.960 -0.000 0.000 0.310 175 G C -1.937 172.225 174.900 -1.230 0.000 1.347 175 G CA -0.604 44.059 45.100 -0.727 0.000 0.963 175 G HN 1.015 nan 8.290 nan 0.000 0.494 176 A N 2.277 124.536 122.820 -0.935 0.000 2.350 176 A HA 0.779 5.099 4.320 -0.000 0.000 0.324 176 A C -0.644 176.720 177.584 -0.367 0.000 1.118 176 A CA -0.629 51.076 52.037 -0.553 0.000 0.783 176 A CB 1.130 20.049 19.000 -0.134 0.000 1.236 176 A HN 0.552 nan 8.150 nan 0.000 0.457 177 I N 2.562 122.911 120.570 -0.367 0.000 2.355 177 I HA 0.318 4.488 4.170 -0.000 0.000 0.288 177 I C 1.118 177.157 176.117 -0.129 0.000 0.999 177 I CA -0.190 60.955 61.300 -0.258 0.000 1.163 177 I CB 0.615 38.394 38.000 -0.368 0.000 1.316 177 I HN 0.800 nan 8.210 nan 0.000 0.454 178 G N 4.007 112.739 108.800 -0.113 0.000 2.554 178 G HA2 0.247 4.207 3.960 -0.000 0.000 0.238 178 G HA3 0.247 4.207 3.960 -0.000 0.000 0.238 178 G C 1.038 175.901 174.900 -0.062 0.000 1.259 178 G CA 0.212 45.262 45.100 -0.083 0.000 0.843 178 G HN 0.814 nan 8.290 nan 0.000 0.582 179 A N 1.481 124.272 122.820 -0.048 0.000 2.032 179 A HA -0.131 4.189 4.320 -0.000 0.000 0.221 179 A C 2.342 179.906 177.584 -0.034 0.000 1.165 179 A CA 1.500 53.525 52.037 -0.020 0.000 0.645 179 A CB -0.203 18.785 19.000 -0.019 0.000 0.807 179 A HN 0.695 nan 8.150 nan 0.000 0.453 180 R N -0.855 119.607 120.500 -0.063 0.000 2.310 180 R HA 0.028 4.368 4.340 -0.000 0.000 0.202 180 R C 0.953 177.181 176.300 -0.119 0.000 0.933 180 R CA 1.216 57.273 56.100 -0.071 0.000 1.054 180 R CB -0.029 30.233 30.300 -0.064 0.000 0.985 180 R HN 0.669 nan 8.270 nan 0.000 0.489 181 T N -5.396 109.056 114.554 -0.169 0.000 3.087 181 T HA 0.109 4.459 4.350 -0.000 0.000 0.283 181 T C 1.403 176.014 174.700 -0.149 0.000 0.956 181 T CA -0.257 61.661 62.100 -0.304 0.000 0.894 181 T CB 0.621 69.025 68.868 -0.773 0.000 1.160 181 T HN -0.183 nan 8.240 nan 0.000 0.532 182 T N 2.641 117.188 114.554 -0.011 0.000 2.833 182 T HA -0.053 4.297 4.350 -0.000 0.000 0.269 182 T C 1.668 176.382 174.700 0.023 0.000 1.054 182 T CA 1.457 63.640 62.100 0.138 0.000 1.135 182 T CB -0.186 68.770 68.868 0.147 0.000 0.869 182 T HN 0.536 nan 8.240 nan 0.000 0.466 183 E N 0.831 121.019 120.200 -0.020 0.000 2.285 183 E HA 0.058 4.408 4.350 -0.000 0.000 0.194 183 E C 0.947 177.531 176.600 -0.025 0.000 0.997 183 E CA -0.120 56.258 56.400 -0.036 0.000 0.845 183 E CB 0.115 29.797 29.700 -0.031 0.000 0.782 183 E HN 0.184 nan 8.360 nan 0.000 0.491 184 S N 1.210 116.902 115.700 -0.013 0.000 2.509 184 S HA -0.092 4.378 4.470 -0.000 0.000 0.287 184 S C 0.969 175.593 174.600 0.041 0.000 1.248 184 S CA -0.059 58.157 58.200 0.026 0.000 1.089 184 S CB 0.821 64.055 63.200 0.056 0.000 0.900 184 S HN 0.237 nan 8.310 nan 0.000 0.496 185 Q N 4.324 124.118 119.800 -0.010 0.000 2.234 185 Q HA -0.104 4.236 4.340 -0.000 0.000 0.206 185 Q C 1.559 177.476 176.000 -0.138 0.000 0.980 185 Q CA 1.545 57.308 55.803 -0.067 0.000 0.869 185 Q CB -0.123 28.581 28.738 -0.057 0.000 0.912 185 Q HN 0.911 nan 8.270 nan 0.000 0.436 186 L N -0.738 120.427 121.223 -0.096 0.000 2.141 186 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 186 L C 1.814 178.483 176.870 -0.334 0.000 1.094 186 L CA 1.136 55.833 54.840 -0.238 0.000 0.763 186 L CB -0.402 41.558 42.059 -0.165 0.000 0.908 186 L HN 0.336 nan 8.230 nan 0.000 0.437 187 H N -0.709 118.270 119.070 -0.152 0.000 2.482 187 H HA 0.047 4.603 4.556 -0.000 0.000 0.286 187 H C 2.268 177.572 175.328 -0.039 0.000 1.017 187 H CA 0.655 56.646 56.048 -0.095 0.000 1.322 187 H CB 0.159 29.909 29.762 -0.020 0.000 1.426 187 H HN 0.124 nan 8.280 nan 0.000 0.546 188 R N 0.405 120.929 120.500 0.040 0.000 2.119 188 R HA -0.040 4.300 4.340 -0.000 0.000 0.222 188 R C 1.663 177.828 176.300 -0.224 0.000 1.088 188 R CA 1.029 57.141 56.100 0.020 0.000 0.984 188 R CB 0.119 30.368 30.300 -0.085 0.000 0.884 188 R HN 0.489 nan 8.270 nan 0.000 0.447 189 E N 0.738 120.659 120.200 -0.465 0.000 2.072 189 E HA -0.177 4.173 4.350 -0.000 0.000 0.190 189 E C 1.910 178.237 176.600 -0.455 0.000 0.982 189 E CA 0.789 56.766 56.400 -0.705 0.000 0.803 189 E CB -0.083 28.975 29.700 -1.069 0.000 0.755 189 E HN 0.090 nan 8.360 nan 0.000 0.453 190 L N 1.431 122.384 121.223 -0.451 0.000 1.989 190 L HA -0.170 4.169 4.340 -0.000 0.000 0.211 190 L C 2.300 179.093 176.870 -0.129 0.000 1.071 190 L CA 2.224 56.901 54.840 -0.271 0.000 0.749 190 L CB -0.704 41.167 42.059 -0.313 0.000 0.890 190 L HN 0.047 nan 8.230 nan 0.000 0.431 191 A N -0.648 122.112 122.820 -0.099 0.000 1.948 191 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 191 A C 2.444 180.015 177.584 -0.021 0.000 1.177 191 A CA 2.194 54.188 52.037 -0.071 0.000 0.636 191 A CB -1.304 17.730 19.000 0.057 0.000 0.815 191 A HN 0.733 nan 8.150 nan 0.000 0.449 192 S N -1.142 114.599 115.700 0.068 0.000 2.500 192 S HA 0.108 4.578 4.470 -0.000 0.000 0.239 192 S C 1.444 176.090 174.600 0.077 0.000 0.989 192 S CA 1.208 59.495 58.200 0.146 0.000 0.951 192 S CB -0.442 63.009 63.200 0.418 0.000 0.759 192 S HN 0.795 nan 8.310 nan 0.000 0.523 193 G N 0.267 109.088 108.800 0.035 0.000 3.377 193 G HA2 0.450 4.410 3.960 -0.000 0.000 0.257 193 G HA3 0.450 4.410 3.960 -0.000 0.000 0.257 193 G C 0.041 174.872 174.900 -0.115 0.000 1.038 193 G CA -0.520 44.578 45.100 -0.004 0.000 0.809 193 G HN 0.425 nan 8.290 nan 0.000 0.526 194 L N 1.368 122.445 121.223 -0.244 0.000 2.326 194 L HA 0.243 4.583 4.340 -0.000 0.000 0.278 194 L C 0.794 177.362 176.870 -0.504 0.000 1.092 194 L CA -0.420 54.103 54.840 -0.529 0.000 0.810 194 L CB 1.766 43.255 42.059 -0.949 0.000 1.153 194 L HN -0.049 nan 8.230 nan 0.000 0.439 195 S N 3.521 118.985 115.700 -0.392 0.000 2.859 195 S HA 0.225 4.695 4.470 -0.000 0.000 0.245 195 S C -0.463 174.172 174.600 0.060 0.000 1.008 195 S CA -0.120 58.019 58.200 -0.102 0.000 1.089 195 S CB -0.926 62.297 63.200 0.038 0.000 0.798 195 S HN 0.452 nan 8.310 nan 0.000 0.477 196 F N -2.486 117.512 119.950 0.080 0.000 2.713 196 F HA 0.625 5.152 4.527 -0.000 0.000 0.311 196 F C -3.543 172.345 175.800 0.147 0.000 1.141 196 F CA -3.341 54.725 58.000 0.111 0.000 0.939 196 F CB -0.021 39.024 39.000 0.075 0.000 1.325 196 F HN -0.317 nan 8.300 nan 0.000 0.453 197 P HA 0.247 nan 4.420 nan 0.000 0.266 197 P C -0.990 176.593 177.300 0.472 0.000 1.195 197 P CA -0.032 63.370 63.100 0.502 0.000 0.768 197 P CB 0.938 32.954 31.700 0.526 0.000 0.838 198 V N 3.209 123.263 119.914 0.233 0.000 2.540 198 V HA 0.667 4.787 4.120 -0.000 0.000 0.302 198 V C 0.571 176.382 176.094 -0.471 0.000 1.035 198 V CA -0.518 61.694 62.300 -0.146 0.000 0.873 198 V CB 2.082 33.721 31.823 -0.307 0.000 0.992 198 V HN 0.678 nan 8.190 nan 0.000 0.428 199 G N 2.821 111.236 108.800 -0.641 0.000 2.368 199 G HA2 0.654 4.614 3.960 -0.000 0.000 0.320 199 G HA3 0.654 4.614 3.960 -0.000 0.000 0.320 199 G C -1.263 173.298 174.900 -0.565 0.000 1.158 199 G CA -0.296 44.262 45.100 -0.903 0.000 0.912 199 G HN 0.393 nan 8.290 nan 0.000 0.456 200 F N 2.093 121.891 119.950 -0.254 0.000 2.385 200 F HA 0.354 4.881 4.527 -0.000 0.000 0.360 200 F C 1.036 176.804 175.800 -0.054 0.000 1.122 200 F CA -0.619 57.313 58.000 -0.113 0.000 1.090 200 F CB 1.757 40.711 39.000 -0.077 0.000 1.150 200 F HN 0.180 nan 8.300 nan 0.000 0.472 201 K N 3.720 124.192 120.400 0.120 0.000 2.237 201 K HA 0.141 4.461 4.320 -0.000 0.000 0.270 201 K C 0.282 176.946 176.600 0.106 0.000 1.015 201 K CA -0.607 55.740 56.287 0.100 0.000 0.949 201 K CB 0.660 33.192 32.500 0.052 0.000 0.976 201 K HN 0.703 nan 8.250 nan 0.000 0.472 202 N N 0.206 118.963 118.700 0.094 0.000 2.371 202 N HA -0.008 4.732 4.740 -0.000 0.000 0.243 202 N C 0.347 175.888 175.510 0.051 0.000 1.287 202 N CA -0.512 52.582 53.050 0.073 0.000 0.911 202 N CB 0.328 38.859 38.487 0.073 0.000 1.142 202 N HN 0.551 nan 8.380 nan 0.000 0.451 203 G N -0.680 108.141 108.800 0.035 0.000 2.630 203 G HA2 0.003 3.963 3.960 -0.000 0.000 0.236 203 G HA3 0.003 3.963 3.960 -0.000 0.000 0.236 203 G C 1.290 176.205 174.900 0.025 0.000 1.248 203 G CA 0.147 45.260 45.100 0.022 0.000 0.844 203 G HN 0.755 nan 8.290 nan 0.000 0.588 204 T N -1.643 112.921 114.554 0.016 0.000 3.007 204 T HA -0.135 4.215 4.350 -0.000 0.000 0.270 204 T C 1.522 176.238 174.700 0.026 0.000 1.107 204 T CA 1.542 63.655 62.100 0.021 0.000 1.118 204 T CB -0.074 68.802 68.868 0.014 0.000 0.889 204 T HN 0.632 nan 8.240 nan 0.000 0.506 205 D N 1.164 121.576 120.400 0.020 0.000 2.355 205 D HA 0.144 4.784 4.640 -0.000 0.000 0.218 205 D C 1.672 177.986 176.300 0.023 0.000 1.004 205 D CA 0.731 54.742 54.000 0.019 0.000 0.880 205 D CB -0.631 40.177 40.800 0.013 0.000 0.911 205 D HN 0.621 nan 8.370 nan 0.000 0.528 206 G N 0.642 109.460 108.800 0.029 0.000 2.176 206 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.232 206 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.232 206 G C 0.412 175.331 174.900 0.031 0.000 0.986 206 G CA 0.345 45.465 45.100 0.034 0.000 0.643 206 G HN 0.727 nan 8.290 nan 0.000 0.522 207 T N -1.088 113.482 114.554 0.025 0.000 2.909 207 T HA 0.685 5.035 4.350 -0.000 0.000 0.286 207 T C 1.251 175.968 174.700 0.028 0.000 1.002 207 T CA -0.479 61.634 62.100 0.023 0.000 1.074 207 T CB 1.812 70.689 68.868 0.014 0.000 0.984 207 T HN 0.120 nan 8.240 nan 0.000 0.495 208 L N 2.059 123.300 121.223 0.030 0.000 2.375 208 L HA 0.219 4.559 4.340 -0.000 0.000 0.215 208 L C 2.165 179.047 176.870 0.020 0.000 1.108 208 L CA 0.745 55.607 54.840 0.037 0.000 0.830 208 L CB -1.447 40.639 42.059 0.046 0.000 0.959 208 L HN 0.647 nan 8.230 nan 0.000 0.457 209 N N 0.306 119.012 118.700 0.011 0.000 2.096 209 N HA -0.227 4.513 4.740 -0.000 0.000 0.195 209 N C 1.885 177.382 175.510 -0.021 0.000 1.017 209 N CA 1.946 54.995 53.050 -0.002 0.000 0.870 209 N CB -0.697 37.789 38.487 -0.001 0.000 1.024 209 N HN 0.375 nan 8.380 nan 0.000 0.434 210 V N -2.068 117.832 119.914 -0.022 0.000 2.427 210 V HA -0.003 4.117 4.120 -0.000 0.000 0.248 210 V C 2.133 178.171 176.094 -0.093 0.000 1.051 210 V CA 1.660 63.930 62.300 -0.049 0.000 1.048 210 V CB -1.186 30.619 31.823 -0.030 0.000 0.666 210 V HN 0.322 nan 8.190 nan 0.000 0.456 211 A N 0.394 123.186 122.820 -0.047 0.000 1.897 211 A HA -0.014 4.305 4.320 -0.000 0.000 0.215 211 A C 2.375 179.894 177.584 -0.108 0.000 1.181 211 A CA 1.893 53.899 52.037 -0.050 0.000 0.620 211 A CB -0.788 18.256 19.000 0.074 0.000 0.821 211 A HN 0.405 nan 8.150 nan 0.000 0.443 212 V N 0.988 120.875 119.914 -0.045 0.000 2.255 212 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 212 V C 2.175 178.219 176.094 -0.084 0.000 1.051 212 V CA 2.383 64.664 62.300 -0.032 0.000 1.018 212 V CB -0.832 30.991 31.823 -0.000 0.000 0.641 212 V HN 0.528 nan 8.190 nan 0.000 0.445 213 D N 0.290 120.633 120.400 -0.094 0.000 2.182 213 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 213 D C 2.197 178.383 176.300 -0.190 0.000 0.986 213 D CA 1.606 55.548 54.000 -0.097 0.000 0.847 213 D CB -0.290 40.466 40.800 -0.074 0.000 0.942 213 D HN 0.469 nan 8.370 nan 0.000 0.467 214 A N 0.705 123.301 122.820 -0.373 0.000 1.877 214 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 214 A C 2.603 179.742 177.584 -0.742 0.000 1.186 214 A CA 1.430 53.002 52.037 -0.775 0.000 0.620 214 A CB -1.000 17.102 19.000 -1.497 0.000 0.822 214 A HN 0.353 nan 8.150 nan 0.000 0.443 215 C N -1.361 117.642 119.300 -0.496 0.000 2.413 215 C HA -0.122 4.338 4.460 -0.000 0.000 0.276 215 C C 2.907 177.858 174.990 -0.064 0.000 1.236 215 C CA 1.346 60.295 59.018 -0.116 0.000 1.735 215 C CB -1.289 26.474 27.740 0.038 0.000 2.031 215 C HN 0.656 nan 8.230 nan 0.000 0.474 216 Q N 0.974 120.729 119.800 -0.075 0.000 2.061 216 Q HA -0.076 4.264 4.340 -0.000 0.000 0.204 216 Q C 2.454 178.445 176.000 -0.015 0.000 0.984 216 Q CA 2.199 57.973 55.803 -0.048 0.000 0.846 216 Q CB -0.712 28.033 28.738 0.012 0.000 0.902 216 Q HN 0.700 nan 8.270 nan 0.000 0.421 217 A N 0.261 123.124 122.820 0.071 0.000 1.877 217 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 217 A C 2.233 180.021 177.584 0.340 0.000 1.186 217 A CA 1.922 54.115 52.037 0.260 0.000 0.620 217 A CB -1.071 18.000 19.000 0.119 0.000 0.822 217 A HN 0.389 nan 8.150 nan 0.000 0.443 218 A N -0.349 122.573 122.820 0.170 0.000 2.019 218 A HA 0.202 4.522 4.320 -0.000 0.000 0.219 218 A C 2.317 179.986 177.584 0.142 0.000 1.164 218 A CA 1.774 53.950 52.037 0.232 0.000 0.644 218 A CB -0.790 18.376 19.000 0.275 0.000 0.805 218 A HN 1.097 nan 8.150 nan 0.000 0.449 219 A N -1.037 121.771 122.820 -0.020 0.000 2.172 219 A HA 0.040 4.360 4.320 -0.000 0.000 0.216 219 A C 1.047 178.490 177.584 -0.236 0.000 1.154 219 A CA 0.345 52.289 52.037 -0.154 0.000 0.701 219 A CB -0.470 18.380 19.000 -0.251 0.000 0.789 219 A HN 0.617 nan 8.150 nan 0.000 0.465 220 H N -0.582 118.481 119.070 -0.012 0.000 2.495 220 H HA 0.383 4.939 4.556 -0.000 0.000 0.350 220 H C 0.190 175.349 175.328 -0.281 0.000 1.202 220 H CA -0.129 55.822 56.048 -0.163 0.000 1.322 220 H CB 1.085 30.693 29.762 -0.256 0.000 1.544 220 H HN 0.220 nan 8.280 nan 0.000 0.565 221 S N 0.976 116.604 115.700 -0.120 0.000 2.584 221 S HA 0.180 4.650 4.470 -0.000 0.000 0.273 221 S C -0.609 173.814 174.600 -0.295 0.000 1.311 221 S CA -0.393 57.731 58.200 -0.126 0.000 1.034 221 S CB 0.133 63.305 63.200 -0.046 0.000 0.939 221 S HN 0.529 nan 8.310 nan 0.000 0.513 222 H N 2.116 121.238 119.070 0.087 0.000 2.895 222 H HA 0.389 4.945 4.556 -0.000 0.000 0.373 222 H C -0.929 174.381 175.328 -0.030 0.000 1.174 222 H CA -0.600 55.564 56.048 0.194 0.000 1.144 222 H CB 1.513 31.498 29.762 0.372 0.000 1.793 222 H HN 0.710 nan 8.280 nan 0.000 0.551 223 H N 2.486 121.689 119.070 0.223 0.000 2.547 223 H HA 0.341 4.897 4.556 -0.000 0.000 0.342 223 H C -0.764 174.629 175.328 0.108 0.000 1.048 223 H CA -0.443 55.592 56.048 -0.022 0.000 1.204 223 H CB 1.646 31.405 29.762 -0.006 0.000 1.493 223 H HN 0.489 nan 8.280 nan 0.000 0.511 224 F N -0.485 119.524 119.950 0.097 0.000 2.770 224 F HA 0.405 4.932 4.527 -0.000 0.000 0.313 224 F C -1.579 174.233 175.800 0.020 0.000 1.154 224 F CA -1.319 56.712 58.000 0.051 0.000 0.923 224 F CB 0.914 39.926 39.000 0.020 0.000 1.301 224 F HN 0.208 nan 8.300 nan 0.000 0.449 225 M N 1.764 121.521 119.600 0.261 0.000 2.211 225 M HA 0.668 5.148 4.480 -0.000 0.000 0.356 225 M C 0.218 176.658 176.300 0.234 0.000 1.216 225 M CA 0.112 55.501 55.300 0.149 0.000 1.134 225 M CB 1.126 33.784 32.600 0.097 0.000 1.564 225 M HN 0.978 nan 8.290 nan 0.000 0.463 226 G N 1.343 110.221 108.800 0.129 0.000 2.649 226 G HA2 0.597 4.557 3.960 -0.000 0.000 0.290 226 G HA3 0.597 4.557 3.960 -0.000 0.000 0.290 226 G C -1.702 173.226 174.900 0.048 0.000 1.426 226 G CA -0.657 44.521 45.100 0.130 0.000 0.794 226 G HN 0.501 nan 8.290 nan 0.000 0.483 227 V N 1.131 121.065 119.914 0.035 0.000 2.465 227 V HA 0.560 4.680 4.120 -0.000 0.000 0.279 227 V C 1.110 177.184 176.094 -0.034 0.000 1.045 227 V CA -0.041 62.262 62.300 0.004 0.000 0.938 227 V CB 1.007 32.839 31.823 0.015 0.000 0.986 227 V HN 1.095 nan 8.190 nan 0.000 0.467 228 T N 1.938 116.458 114.554 -0.058 0.000 2.862 228 T HA 0.326 4.676 4.350 -0.000 0.000 0.276 228 T C 1.057 175.636 174.700 -0.201 0.000 0.974 228 T CA -0.769 61.258 62.100 -0.122 0.000 0.966 228 T CB 0.927 69.729 68.868 -0.109 0.000 1.072 228 T HN 0.448 nan 8.240 nan 0.000 0.538 229 K N 0.103 120.311 120.400 -0.321 0.000 2.218 229 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 229 K C 1.746 178.159 176.600 -0.311 0.000 1.046 229 K CA 1.318 57.380 56.287 -0.374 0.000 0.933 229 K CB -0.520 31.727 32.500 -0.422 0.000 0.728 229 K HN 0.634 nan 8.250 nan 0.000 0.454 230 H N -0.507 118.505 119.070 -0.097 0.000 2.547 230 H HA 0.085 4.641 4.556 -0.000 0.000 0.266 230 H C 1.217 176.506 175.328 -0.066 0.000 0.988 230 H CA 0.803 56.808 56.048 -0.073 0.000 1.147 230 H CB 0.092 29.823 29.762 -0.051 0.000 1.365 230 H HN 0.411 nan 8.280 nan 0.000 0.589 231 G N 0.852 109.653 108.800 0.001 0.000 2.147 231 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 231 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 231 G C 0.315 175.228 174.900 0.021 0.000 1.005 231 G CA 0.490 45.594 45.100 0.006 0.000 0.713 231 G HN 0.482 nan 8.290 nan 0.000 0.515 232 V N -3.005 116.926 119.914 0.028 0.000 2.769 232 V HA 0.966 5.086 4.120 -0.000 0.000 0.312 232 V C 0.426 176.526 176.094 0.010 0.000 1.061 232 V CA -0.813 61.499 62.300 0.020 0.000 0.931 232 V CB 1.732 33.575 31.823 0.033 0.000 1.010 232 V HN 1.695 nan 8.190 nan 0.000 0.433 233 A N 2.558 125.381 122.820 0.004 0.000 2.363 233 A HA 0.940 5.260 4.320 -0.000 0.000 0.270 233 A C 0.354 177.940 177.584 0.003 0.000 1.121 233 A CA 0.332 52.373 52.037 0.006 0.000 0.800 233 A CB 0.414 19.419 19.000 0.007 0.000 1.052 233 A HN 2.371 nan 8.150 nan 0.000 0.493 234 A N 1.780 124.598 122.820 -0.003 0.000 2.567 234 A HA 0.718 5.038 4.320 -0.000 0.000 0.289 234 A C -0.854 176.710 177.584 -0.033 0.000 1.177 234 A CA -0.621 51.407 52.037 -0.015 0.000 0.694 234 A CB 0.568 19.556 19.000 -0.020 0.000 1.292 234 A HN 0.739 nan 8.150 nan 0.000 0.425 235 I N 1.730 122.271 120.570 -0.049 0.000 2.325 235 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 235 I C -0.003 176.010 176.117 -0.173 0.000 1.019 235 I CA 0.049 61.300 61.300 -0.082 0.000 1.302 235 I CB 1.466 39.446 38.000 -0.034 0.000 1.401 235 I HN 0.557 nan 8.210 nan 0.000 0.485 236 T N 4.127 118.469 114.554 -0.354 0.000 2.907 236 T HA 0.388 4.738 4.350 -0.000 0.000 0.284 236 T C 0.003 174.314 174.700 -0.648 0.000 1.004 236 T CA -0.420 61.372 62.100 -0.513 0.000 1.063 236 T CB 1.338 69.781 68.868 -0.707 0.000 0.992 236 T HN 0.486 nan 8.240 nan 0.000 0.483 237 T N 2.667 116.919 114.554 -0.503 0.000 2.906 237 T HA 0.489 4.839 4.350 -0.000 0.000 0.302 237 T C 0.287 174.769 174.700 -0.364 0.000 1.002 237 T CA -0.841 60.908 62.100 -0.585 0.000 0.988 237 T CB 0.964 69.537 68.868 -0.492 0.000 0.972 237 T HN 0.792 nan 8.240 nan 0.000 0.447 238 T N 0.145 114.533 114.554 -0.276 0.000 2.918 238 T HA 0.443 4.793 4.350 -0.000 0.000 0.283 238 T C 1.198 175.858 174.700 -0.067 0.000 1.001 238 T CA -0.871 61.180 62.100 -0.082 0.000 1.041 238 T CB 1.831 70.767 68.868 0.115 0.000 1.028 238 T HN 0.517 nan 8.240 nan 0.000 0.511 239 K N 0.763 121.140 120.400 -0.038 0.000 2.211 239 K HA 0.326 4.646 4.320 -0.000 0.000 0.201 239 K C 0.817 177.404 176.600 -0.022 0.000 1.052 239 K CA 0.687 56.952 56.287 -0.037 0.000 0.973 239 K CB -0.530 31.947 32.500 -0.039 0.000 0.766 239 K HN 1.167 nan 8.250 nan 0.000 0.466 240 G N 0.875 109.677 108.800 0.004 0.000 2.640 240 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.686 240 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.686 240 G C -1.764 173.121 174.900 -0.025 0.000 1.229 240 G CA -0.725 44.379 45.100 0.007 0.000 0.796 240 G HN 0.236 nan 8.290 nan 0.000 0.654 241 N N 1.030 119.724 118.700 -0.011 0.000 2.518 241 N HA 0.275 5.015 4.740 -0.000 0.000 0.254 241 N C 1.275 176.752 175.510 -0.054 0.000 0.979 241 N CA -0.221 52.806 53.050 -0.039 0.000 0.930 241 N CB 1.321 39.813 38.487 0.008 0.000 1.152 241 N HN 0.742 nan 8.380 nan 0.000 0.505 242 E N 2.496 122.589 120.200 -0.178 0.000 2.502 242 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 242 E C -0.458 176.116 176.600 -0.043 0.000 1.062 242 E CA 0.653 56.958 56.400 -0.157 0.000 0.867 242 E CB -0.356 29.210 29.700 -0.224 0.000 0.888 242 E HN 0.637 nan 8.360 nan 0.000 0.510 243 H N -0.005 119.138 119.070 0.121 0.000 2.539 243 H HA 0.315 4.871 4.556 -0.000 0.000 0.293 243 H C -0.610 174.894 175.328 0.293 0.000 1.156 243 H CA -0.870 55.292 56.048 0.190 0.000 1.012 243 H CB 0.106 29.973 29.762 0.174 0.000 1.600 243 H HN 0.083 nan 8.280 nan 0.000 0.538 244 C N 1.845 121.363 119.300 0.365 0.000 2.341 244 C HA 0.500 4.960 4.460 -0.000 0.000 0.338 244 C C -0.105 175.143 174.990 0.430 0.000 1.257 244 C CA -0.797 58.429 59.018 0.347 0.000 1.883 244 C CB -0.852 27.106 27.740 0.363 0.000 2.334 244 C HN 0.565 nan 8.230 nan 0.000 0.524 245 F N 0.539 120.649 119.950 0.266 0.000 2.650 245 F HA 0.865 5.392 4.527 -0.000 0.000 0.320 245 F C -0.773 175.179 175.800 0.254 0.000 1.091 245 F CA -1.481 56.651 58.000 0.220 0.000 0.962 245 F CB 0.201 39.302 39.000 0.168 0.000 1.363 245 F HN 0.223 nan 8.300 nan 0.000 0.482 246 V N 2.357 122.471 119.914 0.333 0.000 2.539 246 V HA 0.415 4.535 4.120 -0.000 0.000 0.292 246 V C -0.028 176.222 176.094 0.260 0.000 1.045 246 V CA -0.633 61.803 62.300 0.227 0.000 0.945 246 V CB 1.477 33.413 31.823 0.188 0.000 0.993 246 V HN 0.618 nan 8.190 nan 0.000 0.464 247 I N 5.170 125.849 120.570 0.182 0.000 2.389 247 I HA 0.369 4.539 4.170 -0.000 0.000 0.288 247 I C -0.507 175.714 176.117 0.173 0.000 0.999 247 I CA -0.439 60.982 61.300 0.203 0.000 1.129 247 I CB 1.570 39.673 38.000 0.172 0.000 1.288 247 I HN 0.353 nan 8.210 nan 0.000 0.444 248 L N 7.388 128.721 121.223 0.184 0.000 2.325 248 L HA 0.312 4.652 4.340 -0.000 0.000 0.284 248 L C 0.509 177.491 176.870 0.187 0.000 1.089 248 L CA -0.339 54.601 54.840 0.167 0.000 0.836 248 L CB 0.163 42.323 42.059 0.168 0.000 1.184 248 L HN 0.676 nan 8.230 nan 0.000 0.444 249 R N 1.683 122.282 120.500 0.165 0.000 2.659 249 R HA 0.486 4.826 4.340 -0.000 0.000 0.418 249 R C 0.352 176.757 176.300 0.174 0.000 1.076 249 R CA -0.143 56.070 56.100 0.190 0.000 1.093 249 R CB 0.124 30.526 30.300 0.170 0.000 1.400 249 R HN 0.610 nan 8.270 nan 0.000 0.583 250 G N -0.695 108.196 108.800 0.152 0.000 2.697 250 G HA2 0.197 4.157 3.960 -0.000 0.000 0.240 250 G HA3 0.197 4.157 3.960 -0.000 0.000 0.240 250 G C 0.191 175.145 174.900 0.091 0.000 1.346 250 G CA -0.045 45.127 45.100 0.121 0.000 0.887 250 G HN 1.172 nan 8.290 nan 0.000 0.569 251 G N -2.397 106.448 108.800 0.074 0.000 2.351 251 G HA2 0.524 4.484 3.960 -0.000 0.000 0.279 251 G HA3 0.524 4.484 3.960 -0.000 0.000 0.279 251 G C 0.412 175.338 174.900 0.043 0.000 1.297 251 G CA 0.458 45.593 45.100 0.057 0.000 0.886 251 G HN 0.988 nan 8.290 nan 0.000 0.493 252 K N -0.026 120.394 120.400 0.033 0.000 2.063 252 K HA -0.009 4.311 4.320 -0.000 0.000 0.208 252 K C 2.111 178.722 176.600 0.019 0.000 1.048 252 K CA 1.424 57.727 56.287 0.025 0.000 0.928 252 K CB -0.051 32.461 32.500 0.020 0.000 0.713 252 K HN 0.182 nan 8.250 nan 0.000 0.442 253 K N 0.294 120.704 120.400 0.017 0.000 2.574 253 K HA 0.055 4.375 4.320 -0.000 0.000 0.193 253 K C 0.723 177.325 176.600 0.003 0.000 1.035 253 K CA 0.792 57.084 56.287 0.008 0.000 0.982 253 K CB -0.000 32.504 32.500 0.007 0.000 0.795 253 K HN 0.388 nan 8.250 nan 0.000 0.491 254 G N 0.597 109.403 108.800 0.010 0.000 2.498 254 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.651 254 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.651 254 G C -0.265 174.637 174.900 0.004 0.000 1.284 254 G CA -0.455 44.647 45.100 0.002 0.000 0.950 254 G HN 0.158 nan 8.290 nan 0.000 0.511 255 T N -1.625 112.918 114.554 -0.019 0.000 2.860 255 T HA 0.505 4.855 4.350 -0.000 0.000 0.299 255 T C 0.728 175.363 174.700 -0.108 0.000 1.045 255 T CA 0.561 62.647 62.100 -0.023 0.000 1.071 255 T CB 1.295 70.132 68.868 -0.052 0.000 0.985 255 T HN 1.851 nan 8.240 nan 0.000 0.537 256 N N -0.202 118.466 118.700 -0.053 0.000 2.536 256 N HA 0.085 4.825 4.740 -0.000 0.000 0.286 256 N C -0.221 175.293 175.510 0.007 0.000 1.577 256 N CA -0.800 52.218 53.050 -0.054 0.000 0.883 256 N CB -0.587 37.916 38.487 0.026 0.000 1.390 256 N HN 0.855 nan 8.380 nan 0.000 0.491 257 Y N -1.240 119.078 120.300 0.031 0.000 2.444 257 Y HA 0.381 4.931 4.550 -0.000 0.000 0.249 257 Y C -0.080 175.823 175.900 0.004 0.000 1.134 257 Y CA -1.246 56.870 58.100 0.026 0.000 1.261 257 Y CB -0.205 38.259 38.460 0.006 0.000 1.143 257 Y HN -0.015 nan 8.280 nan 0.000 0.523 258 D N 1.109 121.355 120.400 -0.256 0.000 2.344 258 D HA 0.139 4.779 4.640 -0.000 0.000 0.244 258 D C 1.336 177.619 176.300 -0.028 0.000 1.134 258 D CA 0.426 54.352 54.000 -0.124 0.000 0.930 258 D CB 1.861 42.524 40.800 -0.228 0.000 1.175 258 D HN 0.243 nan 8.370 nan 0.000 0.437 259 A N 1.931 124.750 122.820 -0.002 0.000 1.917 259 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 259 A C 2.117 179.700 177.584 -0.002 0.000 1.182 259 A CA 1.704 53.746 52.037 0.009 0.000 0.633 259 A CB -0.596 18.409 19.000 0.009 0.000 0.819 259 A HN 0.690 nan 8.150 nan 0.000 0.448 260 K N -0.364 120.024 120.400 -0.020 0.000 2.057 260 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 260 K C 2.415 179.006 176.600 -0.016 0.000 1.049 260 K CA 1.498 57.774 56.287 -0.019 0.000 0.931 260 K CB -0.213 32.270 32.500 -0.029 0.000 0.714 260 K HN 0.474 nan 8.250 nan 0.000 0.440 261 S N 0.826 116.508 115.700 -0.030 0.000 2.368 261 S HA -0.112 4.357 4.470 -0.000 0.000 0.225 261 S C 2.133 176.740 174.600 0.012 0.000 1.030 261 S CA 1.100 59.289 58.200 -0.018 0.000 0.999 261 S CB -0.240 62.933 63.200 -0.044 0.000 0.844 261 S HN 0.034 nan 8.310 nan 0.000 0.459 262 V N 2.218 122.145 119.914 0.022 0.000 2.287 262 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 262 V C 2.697 178.812 176.094 0.035 0.000 1.053 262 V CA 1.872 64.198 62.300 0.043 0.000 1.027 262 V CB -1.280 30.573 31.823 0.050 0.000 0.646 262 V HN 0.558 nan 8.190 nan 0.000 0.447 263 A N -0.439 122.395 122.820 0.024 0.000 1.908 263 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 263 A C 2.150 179.747 177.584 0.021 0.000 1.181 263 A CA 2.027 54.077 52.037 0.021 0.000 0.627 263 A CB -0.525 18.483 19.000 0.013 0.000 0.818 263 A HN 0.666 nan 8.150 nan 0.000 0.445 264 E N -0.202 120.008 120.200 0.017 0.000 2.077 264 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 264 E C 2.331 178.946 176.600 0.026 0.000 0.989 264 E CA 0.968 57.378 56.400 0.017 0.000 0.800 264 E CB -0.329 29.378 29.700 0.011 0.000 0.746 264 E HN 0.635 nan 8.360 nan 0.000 0.452 265 A N 2.026 124.867 122.820 0.035 0.000 1.877 265 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 265 A C 2.002 179.615 177.584 0.049 0.000 1.186 265 A CA 1.489 53.554 52.037 0.048 0.000 0.620 265 A CB -0.318 18.720 19.000 0.063 0.000 0.822 265 A HN 0.047 nan 8.150 nan 0.000 0.443 266 K N -0.290 120.137 120.400 0.046 0.000 2.063 266 K HA -0.107 4.212 4.320 -0.000 0.000 0.208 266 K C 2.204 178.826 176.600 0.036 0.000 1.048 266 K CA 1.208 57.521 56.287 0.043 0.000 0.928 266 K CB -0.375 32.148 32.500 0.038 0.000 0.713 266 K HN 0.444 nan 8.250 nan 0.000 0.442 267 A N 1.402 124.239 122.820 0.030 0.000 2.070 267 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 267 A C 1.885 179.484 177.584 0.025 0.000 1.159 267 A CA 1.199 53.251 52.037 0.024 0.000 0.656 267 A CB -0.230 18.782 19.000 0.019 0.000 0.800 267 A HN 0.332 nan 8.150 nan 0.000 0.453 268 Q N -0.834 118.984 119.800 0.029 0.000 2.354 268 Q HA 0.223 4.563 4.340 -0.000 0.000 0.203 268 Q C -0.148 175.873 176.000 0.034 0.000 0.933 268 Q CA -0.083 55.737 55.803 0.029 0.000 0.901 268 Q CB 0.049 28.805 28.738 0.030 0.000 1.007 268 Q HN 0.563 nan 8.270 nan 0.000 0.495 269 L N 3.804 125.052 121.223 0.042 0.000 2.367 269 L HA 0.183 4.523 4.340 -0.000 0.000 0.275 269 L C -1.821 175.074 176.870 0.040 0.000 1.129 269 L CA -1.617 53.252 54.840 0.049 0.000 0.839 269 L CB 0.100 42.196 42.059 0.062 0.000 1.133 269 L HN 0.007 nan 8.230 nan 0.000 0.453 270 P HA 0.140 nan 4.420 nan 0.000 0.274 270 P C -0.715 176.606 177.300 0.035 0.000 1.256 270 P CA -0.592 62.528 63.100 0.033 0.000 0.795 270 P CB 0.776 32.494 31.700 0.030 0.000 1.038 271 A N 0.174 123.012 122.820 0.030 0.000 2.498 271 A HA 0.412 4.732 4.320 -0.000 0.000 0.239 271 A C 1.408 179.012 177.584 0.033 0.000 1.068 271 A CA 0.673 52.728 52.037 0.029 0.000 0.766 271 A CB -1.472 17.543 19.000 0.024 0.000 1.003 271 A HN 0.938 nan 8.150 nan 0.000 0.497 272 G N 1.537 110.358 108.800 0.036 0.000 2.148 272 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.254 272 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.254 272 G C 0.514 175.447 174.900 0.054 0.000 0.981 272 G CA 0.457 45.581 45.100 0.040 0.000 0.670 272 G HN 1.091 nan 8.290 nan 0.000 0.528 273 S N 0.372 116.108 115.700 0.060 0.000 2.600 273 S HA 0.474 4.943 4.470 -0.000 0.000 0.265 273 S C 0.740 175.397 174.600 0.094 0.000 1.325 273 S CA -0.474 57.776 58.200 0.083 0.000 1.002 273 S CB 0.624 63.874 63.200 0.083 0.000 0.921 273 S HN 0.470 nan 8.310 nan 0.000 0.554 274 N N 0.339 119.119 118.700 0.133 0.000 2.458 274 N HA 0.356 5.096 4.740 -0.000 0.000 0.271 274 N C 0.444 176.013 175.510 0.098 0.000 1.210 274 N CA -0.308 52.815 53.050 0.121 0.000 0.978 274 N CB 0.357 38.957 38.487 0.188 0.000 1.206 274 N HN 0.675 nan 8.380 nan 0.000 0.536 275 G N -0.072 108.739 108.800 0.018 0.000 2.614 275 G HA2 0.290 4.250 3.960 -0.000 0.000 0.239 275 G HA3 0.290 4.250 3.960 -0.000 0.000 0.239 275 G C 0.140 175.068 174.900 0.047 0.000 1.240 275 G CA -0.289 44.810 45.100 -0.001 0.000 0.842 275 G HN 0.371 nan 8.290 nan 0.000 0.584 276 L N 0.468 121.740 121.223 0.081 0.000 2.399 276 L HA 0.506 4.846 4.340 -0.000 0.000 0.266 276 L C 0.534 177.490 176.870 0.143 0.000 1.114 276 L CA -0.406 54.530 54.840 0.160 0.000 0.804 276 L CB 1.497 43.636 42.059 0.135 0.000 1.146 276 L HN 0.499 nan 8.230 nan 0.000 0.451 277 M N 3.237 122.990 119.600 0.254 0.000 2.321 277 M HA 0.517 4.997 4.480 -0.000 0.000 0.315 277 M C -1.434 174.991 176.300 0.207 0.000 1.052 277 M CA -0.346 55.084 55.300 0.217 0.000 0.936 277 M CB 1.621 34.450 32.600 0.381 0.000 1.639 277 M HN 0.410 nan 8.290 nan 0.000 0.433 278 I N 3.869 124.547 120.570 0.180 0.000 2.330 278 I HA 0.243 4.413 4.170 -0.000 0.000 0.289 278 I C -0.632 175.627 176.117 0.238 0.000 1.001 278 I CA -0.637 60.802 61.300 0.233 0.000 1.193 278 I CB 1.340 39.507 38.000 0.278 0.000 1.345 278 I HN 0.620 nan 8.210 nan 0.000 0.461 279 D N 5.777 126.321 120.400 0.239 0.000 2.295 279 D HA 0.070 4.710 4.640 -0.000 0.000 0.248 279 D C 0.420 176.911 176.300 0.318 0.000 1.154 279 D CA 0.060 54.190 54.000 0.217 0.000 0.857 279 D CB 0.812 41.754 40.800 0.237 0.000 1.117 279 D HN 0.271 nan 8.370 nan 0.000 0.468 280 Y N 1.713 122.018 120.300 0.009 0.000 2.516 280 Y HA 0.061 4.611 4.550 -0.000 0.000 0.291 280 Y C 1.694 177.561 175.900 -0.055 0.000 1.131 280 Y CA -0.017 58.042 58.100 -0.068 0.000 1.281 280 Y CB -0.397 38.005 38.460 -0.097 0.000 1.013 280 Y HN 0.259 nan 8.280 nan 0.000 0.554 281 S N -2.165 113.604 115.700 0.115 0.000 2.618 281 S HA 0.413 4.883 4.470 -0.000 0.000 0.284 281 S C 0.089 174.699 174.600 0.018 0.000 1.102 281 S CA -0.152 58.027 58.200 -0.035 0.000 0.984 281 S CB 0.302 63.344 63.200 -0.263 0.000 1.280 281 S HN 0.430 nan 8.310 nan 0.000 0.525 282 H N -0.727 118.397 119.070 0.091 0.000 1.452 282 H HA -0.209 4.347 4.556 -0.000 0.000 0.090 282 H C 1.513 176.896 175.328 0.092 0.000 0.910 282 H CA 1.381 57.480 56.048 0.086 0.000 1.901 282 H CB -1.771 28.041 29.762 0.084 0.000 2.257 282 H HN 0.775 nan 8.280 nan 0.000 0.961 283 G N 1.068 110.020 108.800 0.253 0.000 2.450 283 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.220 283 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.220 283 G C 1.321 176.321 174.900 0.166 0.000 1.130 283 G CA 1.178 46.379 45.100 0.168 0.000 0.760 283 G HN 0.543 nan 8.290 nan 0.000 0.557 284 N N 0.417 119.241 118.700 0.205 0.000 2.521 284 N HA -0.035 4.705 4.740 -0.000 0.000 0.188 284 N C 1.812 177.438 175.510 0.193 0.000 1.146 284 N CA 1.113 54.322 53.050 0.265 0.000 0.893 284 N CB 0.243 38.924 38.487 0.324 0.000 0.975 284 N HN 0.480 nan 8.380 nan 0.000 0.451 285 S N -1.375 114.394 115.700 0.114 0.000 2.730 285 S HA 0.226 4.696 4.470 -0.000 0.000 0.244 285 S C 0.547 175.179 174.600 0.053 0.000 1.022 285 S CA -0.671 57.562 58.200 0.055 0.000 1.014 285 S CB 0.942 64.157 63.200 0.024 0.000 0.963 285 S HN 0.022 nan 8.310 nan 0.000 0.540 286 N N 2.260 121.006 118.700 0.077 0.000 1.220 286 N HA -0.191 4.549 4.740 -0.000 0.000 0.114 286 N C -0.563 174.981 175.510 0.056 0.000 0.835 286 N CA 1.447 54.534 53.050 0.061 0.000 0.863 286 N CB -0.988 37.524 38.487 0.041 0.000 0.992 286 N HN 0.435 nan 8.380 nan 0.000 0.632 287 K N 1.243 121.669 120.400 0.044 0.000 2.681 287 K HA 0.330 4.650 4.320 -0.000 0.000 0.211 287 K C -0.889 175.737 176.600 0.043 0.000 1.075 287 K CA -0.002 56.316 56.287 0.052 0.000 1.141 287 K CB 0.152 32.681 32.500 0.049 0.000 0.896 287 K HN 0.348 nan 8.250 nan 0.000 0.470 288 D N -0.134 120.276 120.400 0.016 0.000 2.473 288 D HA 0.080 4.720 4.640 -0.000 0.000 0.253 288 D C 0.510 176.764 176.300 -0.077 0.000 1.233 288 D CA -0.827 53.139 54.000 -0.058 0.000 0.908 288 D CB 0.488 41.218 40.800 -0.116 0.000 1.170 288 D HN 0.069 nan 8.370 nan 0.000 0.558 289 F N 2.689 122.627 119.950 -0.020 0.000 2.307 289 F HA 0.030 4.557 4.527 -0.000 0.000 0.301 289 F C 1.529 177.313 175.800 -0.027 0.000 1.076 289 F CA 0.556 58.538 58.000 -0.030 0.000 1.383 289 F CB -0.272 38.710 39.000 -0.030 0.000 1.055 289 F HN 0.170 nan 8.300 nan 0.000 0.526 290 R N 0.869 120.878 120.500 -0.818 0.000 2.285 290 R HA -0.041 4.299 4.340 -0.000 0.000 0.213 290 R C 1.575 177.737 176.300 -0.229 0.000 1.068 290 R CA 0.806 56.579 56.100 -0.545 0.000 1.004 290 R CB -0.707 29.224 30.300 -0.615 0.000 0.873 290 R HN 0.340 nan 8.270 nan 0.000 0.467 291 N N 0.395 118.993 118.700 -0.171 0.000 2.409 291 N HA -0.091 4.649 4.740 -0.000 0.000 0.179 291 N C 1.217 176.650 175.510 -0.128 0.000 1.032 291 N CA 0.653 53.631 53.050 -0.119 0.000 0.898 291 N CB 0.130 38.572 38.487 -0.076 0.000 0.971 291 N HN 0.380 nan 8.380 nan 0.000 0.441 292 Q N 0.605 120.365 119.800 -0.067 0.000 2.062 292 Q HA -0.141 4.199 4.340 -0.000 0.000 0.209 292 Q C -0.775 175.161 176.000 -0.107 0.000 0.996 292 Q CA 1.601 57.384 55.803 -0.034 0.000 0.859 292 Q CB -1.042 27.758 28.738 0.104 0.000 0.920 292 Q HN 0.417 nan 8.270 nan 0.000 0.415 293 P HA -0.144 nan 4.420 nan 0.000 0.220 293 P C 0.552 177.750 177.300 -0.170 0.000 1.148 293 P CA 1.325 64.374 63.100 -0.085 0.000 0.803 293 P CB -0.007 31.664 31.700 -0.048 0.000 0.782 294 K N -0.206 120.081 120.400 -0.189 0.000 2.062 294 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 294 K C 2.147 178.546 176.600 -0.335 0.000 1.051 294 K CA 0.991 57.163 56.287 -0.193 0.000 0.941 294 K CB -0.650 31.770 32.500 -0.134 0.000 0.719 294 K HN -0.024 nan 8.250 nan 0.000 0.440 295 V N 2.200 121.773 119.914 -0.568 0.000 2.392 295 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 295 V C 2.082 177.603 176.094 -0.955 0.000 1.059 295 V CA 1.959 63.622 62.300 -1.063 0.000 1.051 295 V CB -0.713 30.350 31.823 -1.266 0.000 0.658 295 V HN 0.393 nan 8.190 nan 0.000 0.455 296 N N 0.658 118.819 118.700 -0.899 0.000 2.104 296 N HA -0.201 4.539 4.740 -0.000 0.000 0.190 296 N C 1.500 176.841 175.510 -0.282 0.000 1.024 296 N CA 1.921 54.596 53.050 -0.625 0.000 0.853 296 N CB -0.273 38.106 38.487 -0.180 0.000 1.008 296 N HN 0.476 nan 8.380 nan 0.000 0.424 297 D N -0.527 119.741 120.400 -0.219 0.000 2.117 297 D HA -0.087 4.553 4.640 -0.000 0.000 0.197 297 D C 1.970 178.218 176.300 -0.088 0.000 0.987 297 D CA 0.881 54.812 54.000 -0.115 0.000 0.829 297 D CB -0.337 40.410 40.800 -0.088 0.000 0.961 297 D HN 0.138 nan 8.370 nan 0.000 0.460 298 V N 0.852 120.704 119.914 -0.103 0.000 2.626 298 V HA -0.158 3.962 4.120 -0.000 0.000 0.252 298 V C 2.540 178.637 176.094 0.006 0.000 1.067 298 V CA 0.868 63.168 62.300 0.001 0.000 1.081 298 V CB -0.219 31.695 31.823 0.152 0.000 0.686 298 V HN 0.049 nan 8.190 nan 0.000 0.468 299 V N -1.471 118.396 119.914 -0.078 0.000 2.446 299 V HA -0.175 3.945 4.120 -0.000 0.000 0.244 299 V C 2.447 178.549 176.094 0.014 0.000 1.039 299 V CA 1.759 64.050 62.300 -0.013 0.000 1.045 299 V CB -0.426 31.375 31.823 -0.037 0.000 0.681 299 V HN 0.607 nan 8.190 nan 0.000 0.459 300 C N -0.305 118.989 119.300 -0.010 0.000 2.425 300 C HA -0.118 4.342 4.460 -0.000 0.000 0.277 300 C C 2.747 177.739 174.990 0.004 0.000 1.280 300 C CA 0.819 59.840 59.018 0.005 0.000 1.744 300 C CB -0.758 26.977 27.740 -0.007 0.000 1.989 300 C HN 0.603 nan 8.230 nan 0.000 0.491 301 E N 1.164 121.363 120.200 -0.002 0.000 2.033 301 E HA -0.248 4.102 4.350 -0.000 0.000 0.199 301 E C 2.133 178.740 176.600 0.011 0.000 1.011 301 E CA 1.760 58.162 56.400 0.003 0.000 0.815 301 E CB -0.398 29.305 29.700 0.005 0.000 0.755 301 E HN 0.693 nan 8.360 nan 0.000 0.451 302 Q N -0.066 119.746 119.800 0.020 0.000 2.096 302 Q HA -0.134 4.205 4.340 -0.000 0.000 0.204 302 Q C 2.471 178.484 176.000 0.022 0.000 0.982 302 Q CA 1.583 57.401 55.803 0.025 0.000 0.850 302 Q CB -0.150 28.611 28.738 0.038 0.000 0.901 302 Q HN 0.385 nan 8.270 nan 0.000 0.422 303 I N 0.444 121.028 120.570 0.023 0.000 2.252 303 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 303 I C 2.346 178.470 176.117 0.011 0.000 1.102 303 I CA 0.824 62.136 61.300 0.019 0.000 1.385 303 I CB -0.365 37.649 38.000 0.022 0.000 1.064 303 I HN 0.153 nan 8.210 nan 0.000 0.414 304 A N 0.495 123.320 122.820 0.008 0.000 2.015 304 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 304 A C 1.751 179.337 177.584 0.004 0.000 1.163 304 A CA 1.339 53.378 52.037 0.004 0.000 0.646 304 A CB -0.480 18.520 19.000 0.001 0.000 0.806 304 A HN 0.440 nan 8.150 nan 0.000 0.448 305 N N -0.838 117.866 118.700 0.006 0.000 2.276 305 N HA 0.194 4.934 4.740 -0.000 0.000 0.212 305 N C 0.900 176.414 175.510 0.007 0.000 1.127 305 N CA 0.861 53.915 53.050 0.006 0.000 0.834 305 N CB 0.702 39.193 38.487 0.006 0.000 1.014 305 N HN 0.607 nan 8.380 nan 0.000 0.491 306 G N 1.326 110.130 108.800 0.007 0.000 2.179 306 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 306 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 306 G C -0.027 174.879 174.900 0.010 0.000 0.990 306 G CA -0.327 44.777 45.100 0.007 0.000 0.646 306 G HN 0.316 nan 8.290 nan 0.000 0.517 307 E N 1.403 121.612 120.200 0.014 0.000 2.161 307 E HA 0.336 4.686 4.350 -0.000 0.000 0.263 307 E C 1.216 177.826 176.600 0.016 0.000 1.185 307 E CA -0.129 56.282 56.400 0.019 0.000 0.938 307 E CB -0.027 29.689 29.700 0.027 0.000 1.023 307 E HN 0.284 nan 8.360 nan 0.000 0.433 308 N N 3.548 122.255 118.700 0.013 0.000 2.353 308 N HA 0.035 4.775 4.740 -0.000 0.000 0.185 308 N C 0.701 176.216 175.510 0.009 0.000 1.098 308 N CA 0.721 53.776 53.050 0.008 0.000 0.872 308 N CB 0.537 39.027 38.487 0.005 0.000 0.970 308 N HN 0.482 nan 8.380 nan 0.000 0.467 309 A N 0.560 123.392 122.820 0.019 0.000 2.119 309 A HA 0.148 4.468 4.320 -0.000 0.000 0.216 309 A C 1.031 178.632 177.584 0.029 0.000 1.152 309 A CA 0.158 52.211 52.037 0.026 0.000 0.708 309 A CB -0.134 18.888 19.000 0.037 0.000 0.805 309 A HN 0.142 nan 8.150 nan 0.000 0.460 310 I N 1.796 122.383 120.570 0.029 0.000 2.278 310 I HA 0.064 4.234 4.170 -0.000 0.000 0.296 310 I C 1.252 177.370 176.117 0.001 0.000 1.121 310 I CA 0.205 61.526 61.300 0.035 0.000 1.267 310 I CB 0.883 38.916 38.000 0.054 0.000 1.447 310 I HN 0.297 nan 8.210 nan 0.000 0.509 311 T N 0.676 115.211 114.554 -0.032 0.000 3.054 311 T HA 0.375 4.725 4.350 -0.000 0.000 0.255 311 T C 0.562 175.187 174.700 -0.125 0.000 1.035 311 T CA -0.239 61.810 62.100 -0.084 0.000 0.941 311 T CB 0.485 69.278 68.868 -0.125 0.000 1.026 311 T HN 0.612 nan 8.240 nan 0.000 0.533 312 G N 0.688 109.434 108.800 -0.091 0.000 2.673 312 G HA2 0.563 4.523 3.960 -0.000 0.000 0.292 312 G HA3 0.563 4.523 3.960 -0.000 0.000 0.292 312 G C -1.522 173.348 174.900 -0.050 0.000 1.450 312 G CA -0.242 44.791 45.100 -0.113 0.000 0.837 312 G HN 0.918 nan 8.290 nan 0.000 0.505 313 V N -1.275 118.571 119.914 -0.114 0.000 3.007 313 V HA 0.913 5.033 4.120 -0.000 0.000 0.311 313 V C -0.540 175.394 176.094 -0.267 0.000 1.120 313 V CA -1.147 61.046 62.300 -0.179 0.000 0.980 313 V CB 1.911 33.536 31.823 -0.329 0.000 1.033 313 V HN 1.052 nan 8.190 nan 0.000 0.429 314 M N 4.100 123.536 119.600 -0.273 0.000 2.456 314 M HA 0.785 5.265 4.480 -0.000 0.000 0.324 314 M C -1.761 174.354 176.300 -0.309 0.000 1.124 314 M CA -0.650 54.528 55.300 -0.203 0.000 0.959 314 M CB 1.756 34.344 32.600 -0.020 0.000 1.692 314 M HN 0.802 nan 8.290 nan 0.000 0.444 315 I N 3.064 123.495 120.570 -0.230 0.000 2.607 315 I HA 0.295 4.465 4.170 -0.000 0.000 0.290 315 I C -0.961 175.087 176.117 -0.115 0.000 1.129 315 I CA -0.638 60.548 61.300 -0.189 0.000 1.042 315 I CB 2.393 40.265 38.000 -0.214 0.000 1.242 315 I HN 0.660 nan 8.210 nan 0.000 0.421 316 E N 4.286 124.426 120.200 -0.099 0.000 2.014 316 E HA 0.350 4.700 4.350 -0.000 0.000 0.275 316 E C -0.765 175.788 176.600 -0.079 0.000 0.997 316 E CA -0.224 56.100 56.400 -0.126 0.000 0.804 316 E CB 1.626 31.228 29.700 -0.163 0.000 1.090 316 E HN 0.481 nan 8.360 nan 0.000 0.401 317 S N 3.749 119.408 115.700 -0.067 0.000 2.526 317 S HA 0.489 4.959 4.470 -0.000 0.000 0.293 317 S C -0.834 173.734 174.600 -0.053 0.000 1.092 317 S CA -0.747 57.467 58.200 0.022 0.000 0.980 317 S CB 1.410 64.720 63.200 0.184 0.000 1.048 317 S HN 0.427 nan 8.310 nan 0.000 0.483 318 N N 2.065 120.787 118.700 0.035 0.000 2.697 318 N HA 0.484 5.224 4.740 -0.000 0.000 0.272 318 N C 1.135 176.797 175.510 0.253 0.000 1.381 318 N CA -0.689 52.343 53.050 -0.029 0.000 0.797 318 N CB 1.333 39.737 38.487 -0.137 0.000 1.523 318 N HN 0.664 nan 8.380 nan 0.000 0.518 319 I N 0.339 121.031 120.570 0.204 0.000 2.264 319 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 319 I C -0.043 176.168 176.117 0.156 0.000 1.111 319 I CA 1.137 62.562 61.300 0.209 0.000 1.382 319 I CB -0.055 37.948 38.000 0.006 0.000 1.060 319 I HN 0.288 nan 8.210 nan 0.000 0.418 320 N N 0.762 119.491 118.700 0.048 0.000 2.260 320 N HA 0.189 4.929 4.740 -0.000 0.000 0.293 320 N C -0.918 174.555 175.510 -0.061 0.000 1.058 320 N CA -0.528 52.535 53.050 0.023 0.000 0.824 320 N CB 1.476 39.970 38.487 0.011 0.000 1.551 320 N HN 0.171 nan 8.380 nan 0.000 0.475 321 E N 0.527 120.676 120.200 -0.086 0.000 2.442 321 E HA 0.414 4.764 4.350 -0.000 0.000 0.260 321 E C 0.742 177.123 176.600 -0.364 0.000 1.148 321 E CA -0.383 55.832 56.400 -0.308 0.000 0.976 321 E CB 0.343 29.920 29.700 -0.204 0.000 0.967 321 E HN 0.695 nan 8.360 nan 0.000 0.454 322 G N 1.059 109.443 108.800 -0.693 0.000 2.548 322 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.208 322 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.208 322 G C -1.095 173.662 174.900 -0.238 0.000 1.308 322 G CA -0.244 44.624 45.100 -0.387 0.000 0.924 322 G HN 1.199 nan 8.290 nan 0.000 0.540 323 N N -0.631 118.000 118.700 -0.115 0.000 2.927 323 N HA 0.660 5.400 4.740 -0.000 0.000 0.248 323 N C -0.129 175.349 175.510 -0.052 0.000 1.443 323 N CA 0.122 53.129 53.050 -0.072 0.000 0.870 323 N CB 1.348 39.806 38.487 -0.048 0.000 1.444 323 N HN 1.403 nan 8.380 nan 0.000 0.519 324 Q N -1.174 118.588 119.800 -0.064 0.000 2.328 324 Q HA 0.730 5.070 4.340 -0.000 0.000 0.429 324 Q C -0.634 175.300 176.000 -0.110 0.000 0.492 324 Q CA -0.666 55.093 55.803 -0.073 0.000 1.012 324 Q CB 0.222 28.919 28.738 -0.069 0.000 0.861 324 Q HN 1.072 nan 8.270 nan 0.000 0.364 334 L N -0.828 120.338 121.223 -0.096 0.000 2.685 334 L HA 0.177 4.517 4.340 -0.000 0.000 0.305 334 L C 0.462 177.340 176.870 0.014 0.000 1.258 334 L CA 0.152 54.966 54.840 -0.044 0.000 0.876 334 L CB 0.149 42.187 42.059 -0.037 0.000 1.124 334 L HN -0.000 nan 8.230 nan 0.000 0.507 335 K N 1.975 122.393 120.400 0.030 0.000 2.159 335 K HA 0.323 4.642 4.320 -0.000 0.000 0.266 335 K C -0.869 175.798 176.600 0.112 0.000 0.975 335 K CA -0.610 55.714 56.287 0.063 0.000 0.865 335 K CB 0.984 33.503 32.500 0.031 0.000 1.087 335 K HN 0.427 nan 8.250 nan 0.000 0.446 336 Y N 2.090 122.400 120.300 0.016 0.000 2.377 336 Y HA 0.329 4.879 4.550 -0.000 0.000 0.330 336 Y C 1.199 177.108 175.900 0.015 0.000 1.108 336 Y CA 1.350 59.462 58.100 0.019 0.000 1.308 336 Y CB 0.649 39.113 38.460 0.006 0.000 1.216 336 Y HN 0.831 nan 8.280 nan 0.000 0.518 337 G N 3.617 112.065 108.800 -0.587 0.000 2.141 337 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.242 337 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.242 337 G C -0.709 174.068 174.900 -0.204 0.000 0.982 337 G CA 0.109 44.913 45.100 -0.493 0.000 0.662 337 G HN 1.555 nan 8.290 nan 0.000 0.527 338 V N -1.865 117.984 119.914 -0.108 0.000 2.588 338 V HA 0.873 4.993 4.120 -0.000 0.000 0.304 338 V C 0.556 176.651 176.094 0.002 0.000 1.042 338 V CA 0.043 62.302 62.300 -0.068 0.000 0.877 338 V CB 1.571 33.359 31.823 -0.057 0.000 0.996 338 V HN 1.273 nan 8.190 nan 0.000 0.425 339 S N 3.921 119.600 115.700 -0.034 0.000 2.554 339 S HA 0.139 4.609 4.470 -0.000 0.000 0.290 339 S C 0.867 175.472 174.600 0.008 0.000 1.309 339 S CA 0.583 58.797 58.200 0.023 0.000 1.047 339 S CB 0.028 63.206 63.200 -0.037 0.000 0.828 339 S HN 1.344 nan 8.310 nan 0.000 0.509 340 I N 1.496 122.070 120.570 0.007 0.000 3.974 340 I HA 0.274 4.444 4.170 -0.000 0.000 0.334 340 I C 0.672 176.769 176.117 -0.033 0.000 1.437 340 I CA -0.384 60.827 61.300 -0.148 0.000 1.113 340 I CB -0.428 37.279 38.000 -0.488 0.000 1.063 340 I HN 0.635 nan 8.210 nan 0.000 0.400 341 T N -2.697 111.892 114.554 0.059 0.000 1.672 341 T HA 0.338 4.688 4.350 -0.000 0.000 0.180 341 T C -0.023 174.714 174.700 0.062 0.000 0.699 341 T CA -0.320 61.847 62.100 0.112 0.000 1.153 341 T CB -0.025 68.962 68.868 0.198 0.000 3.217 341 T HN -0.013 nan 8.240 nan 0.000 0.426 342 D N 1.745 122.183 120.400 0.064 0.000 2.344 342 D HA 0.581 5.221 4.640 -0.000 0.000 0.244 342 D C 0.001 176.282 176.300 -0.032 0.000 1.134 342 D CA -0.138 53.880 54.000 0.031 0.000 0.930 342 D CB 0.815 41.638 40.800 0.038 0.000 1.175 342 D HN 0.815 nan 8.370 nan 0.000 0.437 343 A N 0.877 123.673 122.820 -0.040 0.000 2.440 343 A HA 0.407 4.727 4.320 -0.000 0.000 0.251 343 A C -0.116 177.315 177.584 -0.254 0.000 1.089 343 A CA -0.329 51.598 52.037 -0.184 0.000 0.779 343 A CB 0.050 19.006 19.000 -0.074 0.000 1.022 343 A HN 0.613 nan 8.150 nan 0.000 0.492 344 C N 1.871 120.916 119.300 -0.425 0.000 2.719 344 C HA 0.677 5.137 4.460 -0.000 0.000 0.327 344 C C 0.507 175.252 174.990 -0.410 0.000 1.238 344 C CA -0.727 58.118 59.018 -0.288 0.000 1.727 344 C CB 0.909 28.534 27.740 -0.192 0.000 2.256 344 C HN 0.857 nan 8.230 nan 0.000 0.489 345 I N 1.053 121.575 120.570 -0.081 0.000 2.581 345 I HA 0.617 4.787 4.170 -0.000 0.000 0.288 345 I C 0.715 176.846 176.117 0.022 0.000 1.047 345 I CA 0.174 61.512 61.300 0.063 0.000 1.374 345 I CB 0.156 38.254 38.000 0.163 0.000 1.423 345 I HN 0.754 nan 8.210 nan 0.000 0.549 346 G N 3.812 112.648 108.800 0.059 0.000 2.716 346 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.251 346 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.251 346 G C 0.239 175.223 174.900 0.141 0.000 1.224 346 G CA -0.471 44.686 45.100 0.095 0.000 0.891 346 G HN 1.074 nan 8.290 nan 0.000 0.561 347 W N 0.137 121.466 121.300 0.048 0.000 2.381 347 W HA -0.079 4.580 4.660 -0.000 0.000 0.301 347 W C 1.971 178.494 176.519 0.007 0.000 1.205 347 W CA 1.497 58.859 57.345 0.030 0.000 1.285 347 W CB 0.025 29.483 29.460 -0.004 0.000 1.133 347 W HN 0.640 nan 8.180 nan 0.000 0.521 348 E N 0.373 120.518 120.200 -0.093 0.000 2.070 348 E HA -0.223 4.127 4.350 -0.000 0.000 0.197 348 E C 2.121 178.573 176.600 -0.245 0.000 1.004 348 E CA 3.046 59.344 56.400 -0.171 0.000 0.805 348 E CB -1.069 28.631 29.700 -0.001 0.000 0.744 348 E HN 0.101 nan 8.360 nan 0.000 0.451 349 T N 0.265 114.736 114.554 -0.138 0.000 2.720 349 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 349 T C 1.905 176.493 174.700 -0.187 0.000 1.037 349 T CA 1.880 63.917 62.100 -0.105 0.000 1.144 349 T CB -0.665 68.198 68.868 -0.008 0.000 0.864 349 T HN 0.233 nan 8.240 nan 0.000 0.444 350 T N 1.578 115.960 114.554 -0.287 0.000 2.684 350 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 350 T C 1.903 176.303 174.700 -0.500 0.000 1.036 350 T CA 1.539 63.418 62.100 -0.369 0.000 1.148 350 T CB -0.330 68.264 68.868 -0.456 0.000 0.863 350 T HN 0.535 nan 8.240 nan 0.000 0.436 351 E N 0.574 120.312 120.200 -0.770 0.000 2.085 351 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 351 E C 2.040 178.468 176.600 -0.287 0.000 0.994 351 E CA 1.348 57.404 56.400 -0.573 0.000 0.801 351 E CB -0.113 29.253 29.700 -0.557 0.000 0.743 351 E HN 0.371 nan 8.360 nan 0.000 0.453 352 D N -0.421 119.839 120.400 -0.234 0.000 2.097 352 D HA -0.141 4.499 4.640 -0.000 0.000 0.195 352 D C 1.935 178.173 176.300 -0.104 0.000 0.989 352 D CA 1.230 55.149 54.000 -0.135 0.000 0.827 352 D CB -0.079 40.658 40.800 -0.106 0.000 0.966 352 D HN 0.091 nan 8.370 nan 0.000 0.456 353 V N 0.636 120.486 119.914 -0.106 0.000 2.261 353 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 353 V C 2.784 178.850 176.094 -0.046 0.000 1.047 353 V CA 1.478 63.749 62.300 -0.048 0.000 1.015 353 V CB -0.586 31.229 31.823 -0.013 0.000 0.642 353 V HN 0.305 nan 8.190 nan 0.000 0.446 354 L N -0.830 120.336 121.223 -0.095 0.000 2.127 354 L HA -0.201 4.138 4.340 -0.000 0.000 0.211 354 L C 2.764 179.596 176.870 -0.064 0.000 1.089 354 L CA 1.306 56.096 54.840 -0.084 0.000 0.757 354 L CB -0.537 41.450 42.059 -0.121 0.000 0.899 354 L HN 0.237 nan 8.230 nan 0.000 0.434 355 R N 0.617 121.072 120.500 -0.076 0.000 2.073 355 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 355 R C 2.236 178.514 176.300 -0.037 0.000 1.134 355 R CA 1.462 57.529 56.100 -0.055 0.000 0.952 355 R CB -0.304 29.959 30.300 -0.061 0.000 0.850 355 R HN 0.257 nan 8.270 nan 0.000 0.433 356 K N -0.189 120.190 120.400 -0.035 0.000 2.057 356 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 356 K C 1.874 178.468 176.600 -0.010 0.000 1.049 356 K CA 1.275 57.548 56.287 -0.023 0.000 0.931 356 K CB -0.349 32.136 32.500 -0.024 0.000 0.714 356 K HN 0.047 nan 8.250 nan 0.000 0.440 357 L N 1.040 122.263 121.223 -0.000 0.000 2.191 357 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 357 L C 2.084 178.952 176.870 -0.003 0.000 1.103 357 L CA 1.473 56.322 54.840 0.015 0.000 0.769 357 L CB -0.494 41.583 42.059 0.029 0.000 0.908 357 L HN 0.107 nan 8.230 nan 0.000 0.438 358 A N -0.475 122.335 122.820 -0.016 0.000 1.872 358 A HA -0.011 4.309 4.320 -0.000 0.000 0.214 358 A C 2.478 180.053 177.584 -0.014 0.000 1.187 358 A CA 1.529 53.555 52.037 -0.019 0.000 0.614 358 A CB -1.162 17.824 19.000 -0.024 0.000 0.826 358 A HN 0.521 nan 8.150 nan 0.000 0.442 359 A N 0.092 122.903 122.820 -0.014 0.000 1.883 359 A HA 0.066 4.386 4.320 -0.000 0.000 0.217 359 A C 2.530 180.109 177.584 -0.009 0.000 1.186 359 A CA 2.460 54.489 52.037 -0.012 0.000 0.624 359 A CB -1.170 17.822 19.000 -0.013 0.000 0.822 359 A HN 1.141 nan 8.150 nan 0.000 0.444 360 A N -0.717 122.099 122.820 -0.006 0.000 1.908 360 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 360 A C 2.230 179.813 177.584 -0.002 0.000 1.181 360 A CA 1.956 53.992 52.037 -0.002 0.000 0.627 360 A CB -1.008 17.994 19.000 0.005 0.000 0.818 360 A HN 0.465 nan 8.150 nan 0.000 0.445 361 V N -0.368 119.543 119.914 -0.004 0.000 2.490 361 V HA -0.240 3.880 4.120 -0.000 0.000 0.250 361 V C 2.624 178.713 176.094 -0.008 0.000 1.061 361 V CA 2.170 64.466 62.300 -0.007 0.000 1.064 361 V CB -0.780 31.035 31.823 -0.013 0.000 0.670 361 V HN 0.521 nan 8.190 nan 0.000 0.461 362 R N -0.788 119.707 120.500 -0.009 0.000 2.066 362 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 362 R C 2.525 178.821 176.300 -0.006 0.000 1.131 362 R CA 1.307 57.403 56.100 -0.008 0.000 0.955 362 R CB -0.338 29.956 30.300 -0.009 0.000 0.851 362 R HN 0.374 nan 8.270 nan 0.000 0.432 363 Q N 0.833 120.630 119.800 -0.005 0.000 2.061 363 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 363 Q C 2.004 178.002 176.000 -0.003 0.000 0.984 363 Q CA 1.631 57.432 55.803 -0.004 0.000 0.846 363 Q CB -0.227 28.509 28.738 -0.003 0.000 0.902 363 Q HN 0.223 nan 8.270 nan 0.000 0.421 364 R N 0.059 120.558 120.500 -0.002 0.000 2.096 364 R HA -0.137 4.202 4.340 -0.000 0.000 0.240 364 R C 2.284 178.583 176.300 -0.002 0.000 1.139 364 R CA 1.629 57.729 56.100 -0.001 0.000 0.952 364 R CB -0.086 30.214 30.300 -0.001 0.000 0.854 364 R HN 0.172 nan 8.270 nan 0.000 0.436 365 R N -0.040 120.457 120.500 -0.004 0.000 2.117 365 R HA -0.194 4.145 4.340 -0.000 0.000 0.243 365 R C 2.216 178.514 176.300 -0.003 0.000 1.143 365 R CA 1.718 57.815 56.100 -0.005 0.000 0.968 365 R CB -0.285 30.012 30.300 -0.006 0.000 0.863 365 R HN 0.276 nan 8.270 nan 0.000 0.444 366 E N 0.577 120.775 120.200 -0.003 0.000 2.017 366 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 366 E C 2.014 178.613 176.600 -0.001 0.000 0.997 366 E CA 1.595 57.993 56.400 -0.003 0.000 0.804 366 E CB -0.232 29.467 29.700 -0.003 0.000 0.757 366 E HN 0.210 nan 8.360 nan 0.000 0.448 367 V N -0.172 119.742 119.914 -0.001 0.000 2.469 367 V HA -0.167 3.953 4.120 -0.000 0.000 0.251 367 V C 0.990 177.084 176.094 0.001 0.000 1.064 367 V CA 1.396 63.696 62.300 0.000 0.000 1.066 367 V CB -0.679 31.144 31.823 0.001 0.000 0.667 367 V HN 0.073 nan 8.190 nan 0.000 0.461 368 N N 0.000 118.700 118.700 -0.000 0.000 1.763 368 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 368 N CA 0.000 53.050 53.050 0.000 0.000 0.885 368 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 368 N HN 0.000 nan 8.380 nan 0.000 0.667