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 3eoz_1_B DATA FIRST_RESID 21 DATA SEQUENCE TKHIILVRHX XXXXXXXXXX XXXRLTKEGC KQADITGKKL KDILNNKKVS DATA SEQUENCE VIYHSDXIRA KETANIISKY FPDANLINDP NLNEGTPYLP DPLPRHSKFD DATA SEQUENCE AQKIKEDNKR INKAYETYFY KPSXDEDEYQ LVICHGNVIR YFLCRALQIP DATA SEQUENCE LFAWLRFXXY NCGITWLVLD XXGSVVLREF GSVSHLPFES VTYF 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 21 T HA 0.000 nan 4.350 nan 0.000 0.228 21 T C 0.000 174.661 174.700 -0.065 0.000 1.109 21 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 21 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 22 K N 1.979 122.338 120.400 -0.067 0.000 2.582 22 K HA 0.541 4.874 4.320 0.022 0.000 0.259 22 K C -2.147 174.428 176.600 -0.042 0.000 0.973 22 K CA -0.822 55.381 56.287 -0.140 0.000 0.880 22 K CB 0.609 33.067 32.500 -0.070 0.000 1.310 22 K HN 1.076 nan 8.250 nan 0.000 0.443 23 H N 1.450 120.537 119.070 0.029 0.000 2.524 23 H HA 0.844 5.413 4.556 0.022 0.000 0.353 23 H C -0.206 175.128 175.328 0.010 0.000 1.136 23 H CA -1.321 54.809 56.048 0.137 0.000 1.193 23 H CB 1.071 31.039 29.762 0.343 0.000 1.558 23 H HN 0.524 nan 8.280 nan 0.000 0.515 24 I N 2.902 123.595 120.570 0.205 0.000 2.619 24 I HA 0.360 4.543 4.170 0.022 0.000 0.292 24 I C -0.780 175.316 176.117 -0.034 0.000 1.100 24 I CA -0.643 60.623 61.300 -0.056 0.000 1.043 24 I CB 2.222 39.980 38.000 -0.403 0.000 1.239 24 I HN 0.540 nan 8.210 nan 0.000 0.420 25 I N 6.462 126.955 120.570 -0.128 0.000 2.439 25 I HA 0.425 4.608 4.170 0.022 0.000 0.285 25 I C -0.904 175.181 176.117 -0.054 0.000 1.021 25 I CA -0.507 60.711 61.300 -0.137 0.000 1.091 25 I CB 1.559 39.338 38.000 -0.369 0.000 1.242 25 I HN 0.261 nan 8.210 nan 0.000 0.439 26 L N 6.844 128.103 121.223 0.061 0.000 2.317 26 L HA 0.668 5.021 4.340 0.022 0.000 0.281 26 L C -0.703 176.221 176.870 0.090 0.000 1.024 26 L CA -0.993 53.915 54.840 0.114 0.000 0.810 26 L CB 2.013 44.224 42.059 0.254 0.000 1.240 26 L HN 0.252 nan 8.230 nan 0.000 0.427 27 V N 3.154 123.102 119.914 0.056 0.000 2.483 27 V HA 0.423 4.556 4.120 0.022 0.000 0.297 27 V C -0.003 176.115 176.094 0.039 0.000 1.027 27 V CA -0.691 61.628 62.300 0.031 0.000 0.855 27 V CB 1.880 33.699 31.823 -0.007 0.000 0.995 27 V HN 0.712 nan 8.190 nan 0.000 0.424 28 R N 2.229 122.742 120.500 0.022 0.000 2.560 28 R HA 0.413 4.766 4.340 0.022 0.000 0.270 28 R C 0.342 176.668 176.300 0.044 0.000 1.074 28 R CA -0.508 55.574 56.100 -0.031 0.000 1.140 28 R CB 0.525 30.800 30.300 -0.041 0.000 1.073 28 R HN 0.800 nan 8.270 nan 0.000 0.527 45 L N 0.429 121.643 121.223 -0.016 0.000 2.468 45 L HA 0.615 4.968 4.340 0.022 0.000 0.254 45 L C 1.215 178.067 176.870 -0.030 0.000 1.171 45 L CA -0.171 54.652 54.840 -0.028 0.000 0.809 45 L CB 1.518 43.563 42.059 -0.024 0.000 1.155 45 L HN 0.353 nan 8.230 nan 0.000 0.473 46 T N 1.387 115.916 114.554 -0.043 0.000 2.853 46 T HA 0.391 4.754 4.350 0.022 0.000 0.298 46 T C 0.265 174.953 174.700 -0.019 0.000 0.978 46 T CA -0.179 61.900 62.100 -0.035 0.000 1.152 46 T CB 0.004 68.844 68.868 -0.047 0.000 0.914 46 T HN 0.569 nan 8.240 nan 0.000 0.539 47 K N 3.152 123.547 120.400 -0.010 0.000 2.473 47 K HA 0.457 4.791 4.320 0.022 0.000 0.246 47 K C 0.592 177.192 176.600 0.001 0.000 1.011 47 K CA -0.569 55.716 56.287 -0.004 0.000 0.984 47 K CB 0.129 32.629 32.500 0.000 0.000 1.250 47 K HN 0.800 nan 8.250 nan 0.000 0.454 48 E N 0.562 120.763 120.200 0.000 0.000 3.870 48 E HA -0.226 4.137 4.350 0.022 0.000 0.329 48 E C 1.250 177.853 176.600 0.006 0.000 0.702 48 E CA 2.086 58.489 56.400 0.005 0.000 1.174 48 E CB -1.629 28.077 29.700 0.010 0.000 1.619 48 E HN 0.989 nan 8.360 nan 0.000 0.441 49 G N 0.594 109.395 108.800 0.002 0.000 2.501 49 G HA2 -0.273 3.700 3.960 0.022 0.000 0.220 49 G HA3 -0.273 3.700 3.960 0.022 0.000 0.220 49 G C 1.723 176.622 174.900 -0.002 0.000 1.114 49 G CA 1.156 46.257 45.100 0.001 0.000 0.757 49 G HN 0.457 nan 8.290 nan 0.000 0.559 50 C N 0.429 119.727 119.300 -0.003 0.000 2.413 50 C HA 0.090 4.563 4.460 0.022 0.000 0.276 50 C C 3.409 178.404 174.990 0.009 0.000 1.248 50 C CA 1.692 60.711 59.018 0.001 0.000 1.742 50 C CB -0.897 26.843 27.740 0.001 0.000 2.017 50 C HN 0.650 nan 8.230 nan 0.000 0.481 51 K N 0.499 120.903 120.400 0.008 0.000 2.009 51 K HA -0.220 4.114 4.320 0.022 0.000 0.210 51 K C 1.874 178.472 176.600 -0.002 0.000 1.049 51 K CA 1.905 58.196 56.287 0.008 0.000 0.929 51 K CB -0.957 nan 32.500 nan 0.000 0.714 51 K HN 0.668 nan 8.250 nan 0.000 0.440 52 Q N -0.246 119.552 119.800 -0.004 0.000 2.002 52 Q HA -0.128 4.225 4.340 0.022 0.000 0.204 52 Q C 2.549 178.531 176.000 -0.029 0.000 0.988 52 Q CA 1.880 57.672 55.803 -0.017 0.000 0.843 52 Q CB -0.957 27.774 28.738 -0.011 0.000 0.908 52 Q HN 0.631 nan 8.270 nan 0.000 0.420 53 A N 1.793 124.604 122.820 -0.015 0.000 1.917 53 A HA -0.254 4.079 4.320 0.022 0.000 0.219 53 A C 1.986 179.554 177.584 -0.028 0.000 1.182 53 A CA 2.017 54.046 52.037 -0.013 0.000 0.633 53 A CB -0.718 18.283 19.000 0.002 0.000 0.819 53 A HN 0.446 nan 8.150 nan 0.000 0.448 54 D N -0.683 119.714 120.400 -0.004 0.000 2.123 54 D HA -0.099 4.554 4.640 0.022 0.000 0.200 54 D C 1.873 178.103 176.300 -0.116 0.000 0.976 54 D CA 0.985 54.995 54.000 0.016 0.000 0.831 54 D CB -0.044 40.807 40.800 0.085 0.000 0.974 54 D HN 0.274 nan 8.370 nan 0.000 0.469 55 I N 1.390 121.905 120.570 -0.091 0.000 2.226 55 I HA -0.202 3.981 4.170 0.022 0.000 0.245 55 I C 2.366 178.367 176.117 -0.195 0.000 1.100 55 I CA 1.004 62.229 61.300 -0.126 0.000 1.374 55 I CB -1.210 36.748 38.000 -0.071 0.000 1.057 55 I HN 0.037 nan 8.210 nan 0.000 0.413 56 T N 0.592 115.045 114.554 -0.169 0.000 2.652 56 T HA -0.161 4.202 4.350 0.022 0.000 0.267 56 T C 1.946 176.482 174.700 -0.273 0.000 1.039 56 T CA 1.600 63.589 62.100 -0.186 0.000 1.153 56 T CB -0.929 67.867 68.868 -0.120 0.000 0.863 56 T HN 0.502 nan 8.240 nan 0.000 0.428 57 G N 1.672 110.260 108.800 -0.352 0.000 2.476 57 G HA2 -0.269 3.704 3.960 0.022 0.000 0.218 57 G HA3 -0.269 3.704 3.960 0.022 0.000 0.218 57 G C 1.912 176.209 174.900 -1.004 0.000 1.164 57 G CA 1.979 46.719 45.100 -0.601 0.000 0.768 57 G HN 0.681 nan 8.290 nan 0.000 0.560 58 K N 0.673 120.421 120.400 -1.087 0.000 2.009 58 K HA -0.079 4.254 4.320 0.022 0.000 0.210 58 K C 2.332 178.719 176.600 -0.355 0.000 1.049 58 K CA 2.211 58.097 56.287 -0.669 0.000 0.929 58 K CB -0.709 31.593 32.500 -0.329 0.000 0.714 58 K HN 0.428 nan 8.250 nan 0.000 0.440 59 K N 0.233 120.455 120.400 -0.298 0.000 2.063 59 K HA 0.037 4.370 4.320 0.022 0.000 0.208 59 K C 2.141 178.586 176.600 -0.258 0.000 1.048 59 K CA 1.414 57.553 56.287 -0.246 0.000 0.928 59 K CB -0.424 31.914 32.500 -0.270 0.000 0.713 59 K HN 0.388 nan 8.250 nan 0.000 0.442 60 L N 0.386 121.466 121.223 -0.239 0.000 2.012 60 L HA -0.263 4.090 4.340 0.022 0.000 0.210 60 L C 2.813 179.718 176.870 0.059 0.000 1.073 60 L CA 2.284 57.059 54.840 -0.110 0.000 0.748 60 L CB -0.875 41.190 42.059 0.010 0.000 0.891 60 L HN 0.300 nan 8.230 nan 0.000 0.431 61 K N -0.384 119.992 120.400 -0.040 0.000 2.103 61 K HA -0.236 4.097 4.320 0.022 0.000 0.207 61 K C 1.716 178.265 176.600 -0.084 0.000 1.048 61 K CA 2.117 58.294 56.287 -0.184 0.000 0.930 61 K CB -1.045 31.256 32.500 -0.331 0.000 0.716 61 K HN 0.365 nan 8.250 nan 0.000 0.444 62 D N 0.453 120.800 120.400 -0.089 0.000 2.097 62 D HA -0.094 4.559 4.640 0.022 0.000 0.197 62 D C 1.923 178.215 176.300 -0.013 0.000 0.984 62 D CA 1.707 55.678 54.000 -0.048 0.000 0.826 62 D CB -0.137 40.632 40.800 -0.051 0.000 0.973 62 D HN 0.711 nan 8.370 nan 0.000 0.460 63 I N -2.202 118.350 120.570 -0.029 0.000 3.059 63 I HA 0.024 4.207 4.170 0.022 0.000 0.270 63 I C 1.502 177.656 176.117 0.061 0.000 1.238 63 I CA 0.713 62.043 61.300 0.050 0.000 1.478 63 I CB -0.125 37.903 38.000 0.047 0.000 1.097 63 I HN -0.126 nan 8.210 nan 0.000 0.455 64 L N 1.088 122.299 121.223 -0.020 0.000 2.640 64 L HA 0.226 4.579 4.340 0.022 0.000 0.230 64 L C 0.538 177.420 176.870 0.020 0.000 1.123 64 L CA -0.322 54.469 54.840 -0.083 0.000 0.900 64 L CB -0.498 41.472 42.059 -0.147 0.000 1.146 64 L HN 0.257 nan 8.230 nan 0.000 0.484 65 N N 1.908 120.628 118.700 0.032 0.000 2.219 65 N HA -0.188 4.565 4.740 0.022 0.000 0.263 65 N C 0.081 175.621 175.510 0.050 0.000 1.269 65 N CA 0.604 53.673 53.050 0.032 0.000 0.831 65 N CB 0.118 38.616 38.487 0.017 0.000 1.059 65 N HN 0.157 nan 8.380 nan 0.000 0.475 66 N N 0.620 119.353 118.700 0.055 0.000 2.756 66 N HA -0.200 4.553 4.740 0.022 0.000 0.248 66 N C -1.339 174.229 175.510 0.096 0.000 1.062 66 N CA 0.891 53.982 53.050 0.068 0.000 0.696 66 N CB -1.197 37.327 38.487 0.063 0.000 0.946 66 N HN 0.720 nan 8.380 nan 0.000 0.548 67 K N -0.793 119.671 120.400 0.107 0.000 2.572 67 K HA 0.524 4.857 4.320 0.022 0.000 0.263 67 K C -0.475 176.220 176.600 0.158 0.000 0.932 67 K CA -0.436 55.946 56.287 0.157 0.000 0.838 67 K CB 1.324 33.940 32.500 0.193 0.000 1.366 67 K HN 0.193 nan 8.250 nan 0.000 0.425 68 K N 1.390 121.895 120.400 0.174 0.000 2.258 68 K HA 0.396 4.729 4.320 0.022 0.000 0.284 68 K C -0.370 176.300 176.600 0.116 0.000 1.051 68 K CA -0.474 55.893 56.287 0.134 0.000 0.923 68 K CB 1.043 33.601 32.500 0.097 0.000 1.046 68 K HN 0.318 nan 8.250 nan 0.000 0.474 69 V N 3.547 123.493 119.914 0.054 0.000 2.320 69 V HA 0.085 4.218 4.120 0.022 0.000 0.265 69 V C 1.491 177.547 176.094 -0.063 0.000 1.048 69 V CA 0.280 62.520 62.300 -0.101 0.000 0.865 69 V CB 0.243 31.767 31.823 -0.497 0.000 1.043 69 V HN 1.047 nan 8.190 nan 0.000 0.474 70 S N 4.132 119.804 115.700 -0.045 0.000 2.425 70 S HA 0.137 4.620 4.470 0.022 0.000 0.225 70 S C 0.516 175.058 174.600 -0.098 0.000 1.024 70 S CA 0.115 58.289 58.200 -0.042 0.000 0.951 70 S CB 0.269 63.458 63.200 -0.018 0.000 0.796 70 S HN 0.425 nan 8.310 nan 0.000 0.498 71 V N 1.316 121.132 119.914 -0.163 0.000 2.841 71 V HA 0.540 4.673 4.120 0.022 0.000 0.310 71 V C -0.978 174.905 176.094 -0.352 0.000 1.090 71 V CA -0.903 61.208 62.300 -0.315 0.000 0.930 71 V CB 1.910 33.408 31.823 -0.541 0.000 1.014 71 V HN 0.349 nan 8.190 nan 0.000 0.425 72 I N 3.527 123.893 120.570 -0.341 0.000 2.410 72 I HA 0.464 4.647 4.170 0.022 0.000 0.286 72 I C -1.118 174.878 176.117 -0.201 0.000 1.009 72 I CA -0.426 60.749 61.300 -0.209 0.000 1.111 72 I CB 1.344 39.292 38.000 -0.086 0.000 1.262 72 I HN 0.536 nan 8.210 nan 0.000 0.443 73 Y N 4.949 125.261 120.300 0.019 0.000 2.335 73 Y HA 0.524 5.086 4.550 0.021 0.000 0.323 73 Y C 0.311 176.246 175.900 0.057 0.000 1.224 73 Y CA -0.180 57.921 58.100 0.001 0.000 1.241 73 Y CB 1.197 39.640 38.460 -0.028 0.000 1.235 73 Y HN 0.619 nan 8.280 nan 0.000 0.492 74 H N -2.444 116.745 119.070 0.199 0.000 2.981 74 H HA 0.583 5.153 4.556 0.022 0.000 0.327 74 H C -0.940 174.468 175.328 0.134 0.000 1.342 74 H CA -1.130 54.999 56.048 0.136 0.000 1.123 74 H CB 0.497 30.313 29.762 0.089 0.000 1.851 74 H HN 0.503 nan 8.280 nan 0.000 0.531 75 S N 0.030 115.900 115.700 0.283 0.000 2.671 75 S HA 0.286 4.769 4.470 0.022 0.000 0.272 75 S C -0.158 174.591 174.600 0.249 0.000 1.174 75 S CA -0.571 57.745 58.200 0.193 0.000 1.004 75 S CB 0.683 63.990 63.200 0.177 0.000 1.077 75 S HN 0.663 nan 8.310 nan 0.000 0.553 79 R N 2.823 123.244 120.500 -0.133 0.000 2.127 79 R HA 0.014 4.367 4.340 0.022 0.000 0.238 79 R C 2.139 178.184 176.300 -0.423 0.000 1.134 79 R CA 1.610 57.567 56.100 -0.238 0.000 0.975 79 R CB -0.681 29.479 30.300 -0.234 0.000 0.865 79 R HN 0.384 nan 8.270 nan 0.000 0.447 80 A N 2.046 124.602 122.820 -0.439 0.000 1.845 80 A HA -0.181 4.152 4.320 0.022 0.000 0.215 80 A C 2.081 179.518 177.584 -0.245 0.000 1.195 80 A CA 1.718 53.554 52.037 -0.335 0.000 0.616 80 A CB -0.464 18.559 19.000 0.038 0.000 0.832 80 A HN 0.323 nan 8.150 nan 0.000 0.443 81 K N -0.548 119.688 120.400 -0.273 0.000 2.059 81 K HA -0.239 4.094 4.320 0.022 0.000 0.212 81 K C 2.129 178.560 176.600 -0.282 0.000 1.050 81 K CA 1.969 57.993 56.287 -0.438 0.000 0.927 81 K CB -0.203 32.147 32.500 -0.251 0.000 0.714 81 K HN 0.666 nan 8.250 nan 0.000 0.447 82 E N -0.270 119.814 120.200 -0.193 0.000 2.038 82 E HA -0.185 4.178 4.350 0.022 0.000 0.195 82 E C 1.923 178.454 176.600 -0.115 0.000 1.000 82 E CA 1.921 58.240 56.400 -0.134 0.000 0.803 82 E CB 0.061 29.692 29.700 -0.115 0.000 0.750 82 E HN 0.257 nan 8.360 nan 0.000 0.448 83 T N 0.508 114.981 114.554 -0.134 0.000 2.720 83 T HA -0.204 4.159 4.350 0.022 0.000 0.268 83 T C 1.825 176.499 174.700 -0.043 0.000 1.037 83 T CA 1.266 63.323 62.100 -0.072 0.000 1.144 83 T CB -0.362 68.472 68.868 -0.056 0.000 0.864 83 T HN 0.318 nan 8.240 nan 0.000 0.444 84 A N 1.873 124.639 122.820 -0.090 0.000 1.883 84 A HA -0.217 4.116 4.320 0.022 0.000 0.217 84 A C 2.172 179.731 177.584 -0.042 0.000 1.186 84 A CA 2.219 54.214 52.037 -0.070 0.000 0.624 84 A CB -1.050 17.833 19.000 -0.195 0.000 0.822 84 A HN 0.544 nan 8.150 nan 0.000 0.444 85 N N -0.196 118.455 118.700 -0.082 0.000 2.018 85 N HA -0.156 4.597 4.740 0.022 0.000 0.196 85 N C 1.574 177.087 175.510 0.006 0.000 1.043 85 N CA 2.040 55.065 53.050 -0.043 0.000 0.856 85 N CB -0.405 38.045 38.487 -0.061 0.000 1.042 85 N HN 0.527 nan 8.380 nan 0.000 0.423 86 I N 0.452 121.031 120.570 0.015 0.000 2.248 86 I HA -0.271 3.913 4.170 0.022 0.000 0.248 86 I C 1.785 178.006 176.117 0.174 0.000 1.107 86 I CA 1.077 62.418 61.300 0.069 0.000 1.373 86 I CB -0.260 37.774 38.000 0.058 0.000 1.055 86 I HN 0.219 nan 8.210 nan 0.000 0.418 87 I N -0.186 120.476 120.570 0.153 0.000 2.439 87 I HA -0.218 3.965 4.170 0.022 0.000 0.251 87 I C 2.542 178.851 176.117 0.320 0.000 1.139 87 I CA 0.768 62.218 61.300 0.249 0.000 1.438 87 I CB -0.230 37.850 38.000 0.134 0.000 1.085 87 I HN 0.141 nan 8.210 nan 0.000 0.427 88 S N 1.121 116.926 115.700 0.176 0.000 2.378 88 S HA -0.370 4.113 4.470 0.022 0.000 0.229 88 S C 2.508 177.168 174.600 0.101 0.000 1.052 88 S CA 2.410 60.693 58.200 0.138 0.000 1.084 88 S CB -0.848 62.382 63.200 0.051 0.000 0.950 88 S HN 0.583 nan 8.310 nan 0.000 0.440 89 K N 0.530 120.930 120.400 0.000 0.000 2.163 89 K HA -0.223 4.110 4.320 0.022 0.000 0.210 89 K C 1.694 178.081 176.600 -0.354 0.000 1.048 89 K CA 2.364 58.520 56.287 -0.218 0.000 0.928 89 K CB -1.631 30.635 32.500 -0.390 0.000 0.716 89 K HN 0.728 nan 8.250 nan 0.000 0.459 90 Y N -1.712 118.517 120.300 -0.120 0.000 2.523 90 Y HA 0.311 4.874 4.550 0.022 0.000 0.279 90 Y C 0.302 175.760 175.900 -0.737 0.000 1.139 90 Y CA -0.180 57.677 58.100 -0.405 0.000 1.296 90 Y CB 0.284 38.466 38.460 -0.462 0.000 1.045 90 Y HN 0.201 nan 8.280 nan 0.000 0.538 91 F N -0.418 119.564 119.950 0.054 0.000 2.769 91 F HA 0.360 4.899 4.527 0.021 0.000 0.358 91 F C -2.187 173.604 175.800 -0.014 0.000 1.285 91 F CA -2.380 55.627 58.000 0.011 0.000 1.199 91 F CB 0.969 39.970 39.000 0.002 0.000 1.558 91 F HN -0.158 nan 8.300 nan 0.000 0.583 92 P HA -0.067 nan 4.420 nan 0.000 0.220 92 P C 1.332 178.656 177.300 0.040 0.000 1.148 92 P CA 1.727 64.842 63.100 0.025 0.000 0.803 92 P CB 0.048 31.734 31.700 -0.024 0.000 0.782 93 D N -0.798 119.638 120.400 0.059 0.000 2.363 93 D HA 0.294 4.947 4.640 0.022 0.000 0.226 93 D C 0.957 177.284 176.300 0.044 0.000 1.020 93 D CA 0.458 54.486 54.000 0.047 0.000 0.892 93 D CB -0.394 40.436 40.800 0.050 0.000 0.900 93 D HN 0.329 nan 8.370 nan 0.000 0.531 94 A N 0.119 122.975 122.820 0.060 0.000 2.306 94 A HA 0.590 4.923 4.320 0.022 0.000 0.314 94 A C -0.234 177.343 177.584 -0.011 0.000 1.164 94 A CA -0.598 51.449 52.037 0.016 0.000 0.822 94 A CB 0.363 19.369 19.000 0.011 0.000 1.130 94 A HN 0.379 nan 8.150 nan 0.000 0.496 95 N N 0.799 119.469 118.700 -0.049 0.000 2.434 95 N HA 0.438 5.191 4.740 0.022 0.000 0.272 95 N C -1.151 174.309 175.510 -0.084 0.000 1.040 95 N CA -0.496 52.522 53.050 -0.053 0.000 0.956 95 N CB 1.039 39.491 38.487 -0.058 0.000 1.108 95 N HN 0.427 nan 8.380 nan 0.000 0.481 96 L N 3.257 124.466 121.223 -0.023 0.000 2.361 96 L HA 0.296 4.649 4.340 0.022 0.000 0.278 96 L C -0.441 176.433 176.870 0.006 0.000 1.113 96 L CA 0.027 54.886 54.840 0.032 0.000 0.849 96 L CB -0.035 42.096 42.059 0.121 0.000 1.155 96 L HN 0.503 nan 8.230 nan 0.000 0.452 97 I N 4.001 124.512 120.570 -0.098 0.000 2.406 97 I HA 0.322 4.506 4.170 0.022 0.000 0.290 97 I C 0.201 176.170 176.117 -0.247 0.000 0.999 97 I CA -0.424 60.812 61.300 -0.106 0.000 1.124 97 I CB 1.506 39.457 38.000 -0.082 0.000 1.289 97 I HN 0.472 nan 8.210 nan 0.000 0.441 98 N N 4.607 123.150 118.700 -0.261 0.000 2.444 98 N HA 0.117 4.870 4.740 0.022 0.000 0.271 98 N C -1.293 174.159 175.510 -0.097 0.000 1.069 98 N CA 0.031 52.849 53.050 -0.387 0.000 0.965 98 N CB 0.908 39.313 38.487 -0.137 0.000 1.092 98 N HN 0.463 nan 8.380 nan 0.000 0.476 99 D N 4.991 125.360 120.400 -0.051 0.000 2.440 99 D HA 0.331 4.984 4.640 0.022 0.000 0.252 99 D C -1.854 174.479 176.300 0.054 0.000 1.180 99 D CA -1.970 52.068 54.000 0.063 0.000 0.894 99 D CB 1.678 42.585 40.800 0.179 0.000 1.111 99 D HN 0.311 nan 8.370 nan 0.000 0.544 100 P HA -0.107 nan 4.420 nan 0.000 0.221 100 P C 0.858 178.178 177.300 0.035 0.000 1.145 100 P CA 0.551 63.672 63.100 0.035 0.000 0.795 100 P CB 0.482 32.195 31.700 0.022 0.000 0.775 101 N N -0.168 118.562 118.700 0.050 0.000 2.364 101 N HA -0.059 4.694 4.740 0.022 0.000 0.183 101 N C 1.609 177.165 175.510 0.076 0.000 1.022 101 N CA 0.723 53.806 53.050 0.055 0.000 0.883 101 N CB -0.685 37.844 38.487 0.070 0.000 0.965 101 N HN 0.281 nan 8.380 nan 0.000 0.438 102 L N 0.330 121.614 121.223 0.103 0.000 2.610 102 L HA 0.039 4.392 4.340 0.022 0.000 0.232 102 L C -0.063 176.822 176.870 0.025 0.000 1.149 102 L CA -0.111 54.777 54.840 0.080 0.000 0.872 102 L CB -0.339 41.783 42.059 0.105 0.000 0.992 102 L HN -0.036 nan 8.230 nan 0.000 0.447 103 N N 1.279 119.986 118.700 0.012 0.000 2.412 103 N HA -0.090 4.663 4.740 0.022 0.000 0.258 103 N C 1.323 176.777 175.510 -0.093 0.000 1.236 103 N CA 0.160 53.202 53.050 -0.014 0.000 0.882 103 N CB 0.695 39.172 38.487 -0.018 0.000 1.066 103 N HN 0.284 nan 8.380 nan 0.000 0.465 104 E N 1.956 122.072 120.200 -0.140 0.000 2.160 104 E HA -0.132 4.231 4.350 0.022 0.000 0.195 104 E C 0.948 177.389 176.600 -0.264 0.000 0.991 104 E CA 0.733 56.932 56.400 -0.334 0.000 0.810 104 E CB -0.234 29.089 29.700 -0.628 0.000 0.742 104 E HN 0.611 nan 8.360 nan 0.000 0.466 105 G N 0.919 109.613 108.800 -0.176 0.000 2.692 105 G HA2 -0.317 3.656 3.960 0.022 0.000 0.248 105 G HA3 -0.317 3.656 3.960 0.022 0.000 0.248 105 G C 0.002 174.781 174.900 -0.201 0.000 1.340 105 G CA 0.491 45.498 45.100 -0.155 0.000 0.896 105 G HN 0.614 nan 8.290 nan 0.000 0.570 106 T N 0.070 114.470 114.554 -0.257 0.000 2.795 106 T HA 0.691 5.054 4.350 0.022 0.000 0.282 106 T C -2.057 172.320 174.700 -0.538 0.000 0.980 106 T CA -0.858 61.013 62.100 -0.381 0.000 1.012 106 T CB 2.129 70.727 68.868 -0.450 0.000 0.936 106 T HN 0.728 nan 8.240 nan 0.000 0.457 107 P HA 0.294 nan 4.420 nan 0.000 0.275 107 P C -1.365 175.708 177.300 -0.379 0.000 1.227 107 P CA -0.504 62.441 63.100 -0.259 0.000 0.781 107 P CB 0.345 31.974 31.700 -0.118 0.000 0.906 108 Y N 0.814 121.101 120.300 -0.021 0.000 2.446 108 Y HA 0.517 5.082 4.550 0.024 0.000 0.338 108 Y C 0.647 176.548 175.900 0.002 0.000 1.055 108 Y CA -0.804 57.289 58.100 -0.011 0.000 1.101 108 Y CB 1.624 40.076 38.460 -0.014 0.000 1.221 108 Y HN 0.126 nan 8.280 nan 0.000 0.460 109 L N 3.142 124.461 121.223 0.160 0.000 2.303 109 L HA 0.619 4.972 4.340 0.022 0.000 0.266 109 L C -2.275 174.659 176.870 0.106 0.000 1.011 109 L CA -2.287 52.615 54.840 0.103 0.000 0.818 109 L CB 1.442 43.540 42.059 0.066 0.000 1.326 109 L HN 0.446 nan 8.230 nan 0.000 0.435 110 P HA 0.144 nan 4.420 nan 0.000 0.267 110 P C -1.362 175.985 177.300 0.079 0.000 1.205 110 P CA 0.040 63.182 63.100 0.069 0.000 0.765 110 P CB 0.451 32.181 31.700 0.050 0.000 0.828 111 D N 3.053 123.505 120.400 0.088 0.000 2.763 111 D HA 0.142 4.795 4.640 0.022 0.000 0.235 111 D C -1.707 174.645 176.300 0.087 0.000 1.334 111 D CA -1.455 52.613 54.000 0.114 0.000 0.950 111 D CB 1.726 42.635 40.800 0.182 0.000 1.433 111 D HN 0.140 nan 8.370 nan 0.000 0.580 112 P HA 0.090 nan 4.420 nan 0.000 0.229 112 P C 0.509 177.816 177.300 0.011 0.000 1.160 112 P CA 0.151 63.270 63.100 0.031 0.000 0.777 112 P CB 0.554 32.266 31.700 0.019 0.000 0.814 113 L N 2.771 123.993 121.223 -0.003 0.000 2.325 113 L HA 0.196 4.549 4.340 0.022 0.000 0.284 113 L C -0.979 175.874 176.870 -0.027 0.000 1.089 113 L CA -1.717 53.076 54.840 -0.078 0.000 0.836 113 L CB 0.794 42.685 42.059 -0.280 0.000 1.184 113 L HN -0.148 nan 8.230 nan 0.000 0.444 114 P HA -0.185 nan 4.420 nan 0.000 0.225 114 P C 1.607 178.928 177.300 0.034 0.000 1.148 114 P CA 1.066 64.177 63.100 0.019 0.000 0.779 114 P CB 0.059 31.764 31.700 0.008 0.000 0.780 115 R N 0.163 120.654 120.500 -0.015 0.000 2.081 115 R HA -0.185 4.168 4.340 0.022 0.000 0.235 115 R C 2.198 178.585 176.300 0.145 0.000 1.131 115 R CA 2.022 58.125 56.100 0.006 0.000 0.960 115 R CB -2.563 27.679 30.300 -0.096 0.000 0.856 115 R HN 0.466 nan 8.270 nan 0.000 0.436 116 H N 0.164 119.279 119.070 0.075 0.000 2.428 116 H HA -0.062 4.508 4.556 0.023 0.000 0.296 116 H C 2.724 178.159 175.328 0.179 0.000 1.062 116 H CA 1.140 57.274 56.048 0.144 0.000 1.350 116 H CB 0.346 30.176 29.762 0.113 0.000 1.403 116 H HN 0.664 nan 8.280 nan 0.000 0.533 117 S N 0.853 116.689 115.700 0.228 0.000 2.371 117 S HA -0.157 4.327 4.470 0.022 0.000 0.224 117 S C 2.356 177.021 174.600 0.108 0.000 1.029 117 S CA 1.187 59.467 58.200 0.134 0.000 0.978 117 S CB -0.242 63.005 63.200 0.079 0.000 0.833 117 S HN 0.471 nan 8.310 nan 0.000 0.466 118 K N 1.152 121.628 120.400 0.126 0.000 2.026 118 K HA 0.065 4.398 4.320 0.022 0.000 0.208 118 K C 1.874 178.563 176.600 0.149 0.000 1.048 118 K CA 1.480 57.832 56.287 0.108 0.000 0.929 118 K CB -1.743 30.819 32.500 0.103 0.000 0.713 118 K HN 0.465 nan 8.250 nan 0.000 0.439 119 F N 2.596 122.582 119.950 0.061 0.000 2.065 119 F HA -0.219 4.320 4.527 0.020 0.000 0.298 119 F C 1.787 177.623 175.800 0.061 0.000 1.112 119 F CA 2.351 60.390 58.000 0.065 0.000 1.212 119 F CB -0.197 38.859 39.000 0.093 0.000 0.975 119 F HN 0.350 nan 8.300 nan 0.000 0.476 120 D N 0.248 120.708 120.400 0.099 0.000 2.097 120 D HA -0.126 4.527 4.640 0.022 0.000 0.197 120 D C 2.403 178.592 176.300 -0.185 0.000 0.984 120 D CA 1.541 55.529 54.000 -0.021 0.000 0.826 120 D CB -0.913 39.930 40.800 0.071 0.000 0.973 120 D HN 0.351 nan 8.370 nan 0.000 0.460 121 A N 0.530 123.277 122.820 -0.121 0.000 2.032 121 A HA -0.267 4.066 4.320 0.022 0.000 0.221 121 A C 2.126 179.630 177.584 -0.133 0.000 1.165 121 A CA 2.010 53.967 52.037 -0.134 0.000 0.645 121 A CB -0.487 18.474 19.000 -0.065 0.000 0.807 121 A HN 0.168 nan 8.150 nan 0.000 0.453 122 Q N -0.877 118.846 119.800 -0.128 0.000 2.204 122 Q HA 0.088 4.441 4.340 0.022 0.000 0.198 122 Q C 2.092 177.999 176.000 -0.154 0.000 0.946 122 Q CA 2.256 57.988 55.803 -0.118 0.000 0.859 122 Q CB -0.448 28.236 28.738 -0.090 0.000 0.946 122 Q HN 0.552 nan 8.270 nan 0.000 0.474 123 K N 0.454 120.719 120.400 -0.224 0.000 2.211 123 K HA 0.012 4.346 4.320 0.022 0.000 0.203 123 K C 1.879 178.433 176.600 -0.076 0.000 1.050 123 K CA 1.309 57.498 56.287 -0.164 0.000 0.945 123 K CB -0.773 31.613 32.500 -0.190 0.000 0.732 123 K HN 0.403 nan 8.250 nan 0.000 0.451 124 I N 0.219 120.697 120.570 -0.153 0.000 2.202 124 I HA -0.225 3.958 4.170 0.022 0.000 0.242 124 I C 2.718 178.766 176.117 -0.115 0.000 1.091 124 I CA 1.279 62.465 61.300 -0.190 0.000 1.368 124 I CB -0.017 37.760 38.000 -0.372 0.000 1.058 124 I HN 0.337 nan 8.210 nan 0.000 0.410 125 K N 0.974 121.311 120.400 -0.105 0.000 2.077 125 K HA -0.287 4.046 4.320 0.022 0.000 0.213 125 K C 1.913 178.478 176.600 -0.058 0.000 1.051 125 K CA 2.225 58.469 56.287 -0.071 0.000 0.929 125 K CB -0.065 32.397 32.500 -0.063 0.000 0.715 125 K HN 0.420 nan 8.250 nan 0.000 0.451 126 E N -0.097 120.067 120.200 -0.061 0.000 2.112 126 E HA -0.132 4.231 4.350 0.022 0.000 0.190 126 E C 1.766 178.335 176.600 -0.051 0.000 0.979 126 E CA 0.946 57.316 56.400 -0.050 0.000 0.814 126 E CB -0.017 29.651 29.700 -0.052 0.000 0.762 126 E HN 0.298 nan 8.360 nan 0.000 0.460 127 D N 0.775 121.145 120.400 -0.050 0.000 2.149 127 D HA -0.157 4.496 4.640 0.022 0.000 0.198 127 D C 1.649 177.892 176.300 -0.095 0.000 0.990 127 D CA 0.785 54.751 54.000 -0.056 0.000 0.839 127 D CB -0.265 40.529 40.800 -0.009 0.000 0.948 127 D HN 0.113 nan 8.370 nan 0.000 0.460 128 N N 0.117 118.768 118.700 -0.082 0.000 2.106 128 N HA -0.165 4.588 4.740 0.022 0.000 0.188 128 N C 1.961 177.431 175.510 -0.068 0.000 1.029 128 N CA 1.853 54.853 53.050 -0.084 0.000 0.848 128 N CB 0.124 38.581 38.487 -0.050 0.000 1.007 128 N HN 0.185 nan 8.380 nan 0.000 0.423 129 K N 1.855 122.228 120.400 -0.044 0.000 2.147 129 K HA -0.102 4.231 4.320 0.022 0.000 0.205 129 K C 2.142 178.724 176.600 -0.029 0.000 1.049 129 K CA 1.146 57.417 56.287 -0.025 0.000 0.936 129 K CB -0.550 31.939 32.500 -0.019 0.000 0.722 129 K HN 0.300 nan 8.250 nan 0.000 0.446 130 R N -0.936 119.536 120.500 -0.047 0.000 2.057 130 R HA 0.074 4.427 4.340 0.022 0.000 0.229 130 R C 2.367 178.642 176.300 -0.043 0.000 1.136 130 R CA 1.254 57.331 56.100 -0.039 0.000 0.952 130 R CB -0.482 29.791 30.300 -0.046 0.000 0.848 130 R HN 0.395 nan 8.270 nan 0.000 0.430 131 I N 1.670 122.162 120.570 -0.131 0.000 2.286 131 I HA -0.243 3.940 4.170 0.022 0.000 0.248 131 I C 1.805 177.872 176.117 -0.084 0.000 1.115 131 I CA 1.467 62.634 61.300 -0.223 0.000 1.392 131 I CB -0.390 37.240 38.000 -0.617 0.000 1.065 131 I HN 0.112 nan 8.210 nan 0.000 0.418 132 N N 0.349 119.016 118.700 -0.055 0.000 2.120 132 N HA -0.278 4.475 4.740 0.022 0.000 0.188 132 N C 1.928 177.509 175.510 0.118 0.000 1.024 132 N CA 1.433 54.547 53.050 0.106 0.000 0.852 132 N CB -0.165 38.370 38.487 0.079 0.000 1.003 132 N HN 0.110 nan 8.380 nan 0.000 0.424 133 K N 0.548 120.980 120.400 0.052 0.000 2.057 133 K HA 0.069 4.402 4.320 0.022 0.000 0.207 133 K C 1.733 178.337 176.600 0.007 0.000 1.049 133 K CA 1.503 57.800 56.287 0.016 0.000 0.931 133 K CB -0.833 31.666 32.500 -0.003 0.000 0.714 133 K HN 0.252 nan 8.250 nan 0.000 0.440 134 A N -0.437 122.447 122.820 0.108 0.000 1.902 134 A HA -0.158 4.175 4.320 0.022 0.000 0.217 134 A C 2.223 179.941 177.584 0.225 0.000 1.181 134 A CA 1.594 53.770 52.037 0.231 0.000 0.623 134 A CB -1.026 18.268 19.000 0.490 0.000 0.818 134 A HN 0.515 nan 8.150 nan 0.000 0.443 135 Y N 1.033 121.420 120.300 0.145 0.000 2.128 135 Y HA -0.232 4.330 4.550 0.021 0.000 0.284 135 Y C 2.241 177.992 175.900 -0.249 0.000 1.154 135 Y CA 2.309 60.352 58.100 -0.095 0.000 1.149 135 Y CB -0.339 38.154 38.460 0.056 0.000 0.976 135 Y HN 0.493 nan 8.280 nan 0.000 0.505 136 E N -1.095 118.908 120.200 -0.329 0.000 2.106 136 E HA -0.165 4.198 4.350 0.022 0.000 0.192 136 E C 2.080 178.472 176.600 -0.347 0.000 0.984 136 E CA 1.625 57.727 56.400 -0.496 0.000 0.806 136 E CB -0.231 29.361 29.700 -0.181 0.000 0.750 136 E HN 0.452 nan 8.360 nan 0.000 0.458 137 T N 0.439 114.770 114.554 -0.372 0.000 2.652 137 T HA -0.174 4.189 4.350 0.022 0.000 0.267 137 T C 1.436 175.751 174.700 -0.642 0.000 1.039 137 T CA 1.445 63.202 62.100 -0.573 0.000 1.153 137 T CB -0.313 67.998 68.868 -0.927 0.000 0.863 137 T HN 0.230 nan 8.240 nan 0.000 0.428 138 Y N -1.019 119.082 120.300 -0.332 0.000 2.503 138 Y HA 0.339 4.904 4.550 0.024 0.000 0.278 138 Y C 1.667 177.218 175.900 -0.581 0.000 1.111 138 Y CA -0.231 57.606 58.100 -0.439 0.000 1.270 138 Y CB -0.158 38.021 38.460 -0.469 0.000 1.063 138 Y HN 0.223 nan 8.280 nan 0.000 0.548 139 F N -3.333 116.307 119.950 -0.516 0.000 2.622 139 F HA 0.030 4.569 4.527 0.020 0.000 0.288 139 F C 1.280 176.965 175.800 -0.192 0.000 1.120 139 F CA 0.301 58.002 58.000 -0.498 0.000 1.423 139 F CB 0.026 38.438 39.000 -0.980 0.000 1.127 139 F HN -0.065 nan 8.300 nan 0.000 0.588 140 Y N 0.091 120.285 120.300 -0.177 0.000 2.500 140 Y HA 0.211 4.775 4.550 0.023 0.000 0.284 140 Y C 1.003 176.825 175.900 -0.131 0.000 1.118 140 Y CA -0.597 57.425 58.100 -0.129 0.000 1.241 140 Y CB -0.825 37.572 38.460 -0.105 0.000 1.171 140 Y HN -0.253 nan 8.280 nan 0.000 0.540 141 K N 2.867 123.263 120.400 -0.006 0.000 2.473 141 K HA -0.008 4.325 4.320 0.022 0.000 0.277 141 K C -2.474 174.087 176.600 -0.064 0.000 1.052 141 K CA -1.093 55.157 56.287 -0.062 0.000 1.114 141 K CB 0.034 32.446 32.500 -0.146 0.000 0.869 141 K HN -0.061 nan 8.250 nan 0.000 0.481 142 P HA -0.094 nan 4.420 nan 0.000 0.263 142 P C -0.552 176.699 177.300 -0.080 0.000 1.168 142 P CA 0.522 63.584 63.100 -0.062 0.000 0.759 142 P CB 0.710 32.378 31.700 -0.053 0.000 0.782 146 E N -0.293 119.860 120.200 -0.078 0.000 2.201 146 E HA 0.079 4.443 4.350 0.022 0.000 0.193 146 E C 1.398 178.003 176.600 0.008 0.000 0.957 146 E CA 1.004 57.362 56.400 -0.069 0.000 0.858 146 E CB -0.077 29.616 29.700 -0.013 0.000 0.816 146 E HN 0.427 nan 8.360 nan 0.000 0.475 147 D N 0.134 120.552 120.400 0.029 0.000 2.347 147 D HA 0.051 4.704 4.640 0.022 0.000 0.213 147 D C 0.381 176.718 176.300 0.061 0.000 0.985 147 D CA 0.181 54.239 54.000 0.096 0.000 0.879 147 D CB 0.242 41.110 40.800 0.114 0.000 0.919 147 D HN 0.562 nan 8.370 nan 0.000 0.526 148 E N -0.045 120.137 120.200 -0.031 0.000 2.289 148 E HA 0.139 4.503 4.350 0.022 0.000 0.278 148 E C -0.939 175.569 176.600 -0.153 0.000 1.032 148 E CA -0.180 56.209 56.400 -0.018 0.000 0.854 148 E CB 0.524 30.216 29.700 -0.012 0.000 1.046 148 E HN 0.022 nan 8.360 nan 0.000 0.409 149 Y N 2.055 122.337 120.300 -0.029 0.000 2.485 149 Y HA 0.278 4.841 4.550 0.022 0.000 0.345 149 Y C -0.339 175.482 175.900 -0.132 0.000 0.998 149 Y CA -0.856 57.165 58.100 -0.132 0.000 1.059 149 Y CB 2.062 40.306 38.460 -0.360 0.000 1.234 149 Y HN 0.445 nan 8.280 nan 0.000 0.461 150 Q N 2.116 121.949 119.800 0.056 0.000 2.387 150 Q HA 0.657 5.011 4.340 0.022 0.000 0.273 150 Q C -1.484 174.497 176.000 -0.031 0.000 1.089 150 Q CA -0.656 55.162 55.803 0.024 0.000 0.824 150 Q CB 2.451 31.326 28.738 0.229 0.000 1.367 150 Q HN 0.541 nan 8.270 nan 0.000 0.443 151 L N 1.322 122.495 121.223 -0.085 0.000 2.287 151 L HA 0.599 4.953 4.340 0.022 0.000 0.287 151 L C -0.911 175.967 176.870 0.013 0.000 1.022 151 L CA -1.123 53.650 54.840 -0.111 0.000 0.814 151 L CB 1.409 43.341 42.059 -0.212 0.000 1.217 151 L HN 0.315 nan 8.230 nan 0.000 0.420 152 V N 5.013 124.915 119.914 -0.019 0.000 2.333 152 V HA 0.365 4.498 4.120 0.022 0.000 0.274 152 V C 0.361 176.457 176.094 0.004 0.000 1.028 152 V CA -0.330 61.935 62.300 -0.059 0.000 0.851 152 V CB 1.375 33.024 31.823 -0.290 0.000 1.000 152 V HN 0.516 nan 8.190 nan 0.000 0.456 153 I N 4.131 124.740 120.570 0.066 0.000 2.365 153 I HA 0.415 4.598 4.170 0.022 0.000 0.291 153 I C -0.212 175.977 176.117 0.121 0.000 1.004 153 I CA 0.043 61.412 61.300 0.114 0.000 1.311 153 I CB 1.140 39.244 38.000 0.174 0.000 1.401 153 I HN 0.545 nan 8.210 nan 0.000 0.491 154 C N 5.034 124.360 119.300 0.044 0.000 2.609 154 C HA 0.319 4.793 4.460 0.022 0.000 0.313 154 C C 0.209 174.982 174.990 -0.361 0.000 1.175 154 C CA -0.687 58.295 59.018 -0.060 0.000 1.434 154 C CB 1.398 29.128 27.740 -0.017 0.000 2.005 154 C HN 0.678 nan 8.230 nan 0.000 0.471 155 H N 1.092 119.909 119.070 -0.421 0.000 2.852 155 H HA 0.090 4.659 4.556 0.021 0.000 0.362 155 H C 1.320 176.488 175.328 -0.267 0.000 1.122 155 H CA 1.479 57.255 56.048 -0.452 0.000 1.419 155 H CB 1.187 30.840 29.762 -0.182 0.000 1.401 155 H HN 0.897 nan 8.280 nan 0.000 0.609 156 G N 3.492 112.122 108.800 -0.284 0.000 2.442 156 G HA2 -0.346 3.627 3.960 0.022 0.000 0.219 156 G HA3 -0.346 3.627 3.960 0.022 0.000 0.219 156 G C 1.548 176.508 174.900 0.099 0.000 1.141 156 G CA 0.773 45.845 45.100 -0.047 0.000 0.763 156 G HN 0.616 nan 8.290 nan 0.000 0.554 157 N N 0.017 118.905 118.700 0.313 0.000 2.309 157 N HA -0.063 4.690 4.740 0.022 0.000 0.182 157 N C 2.172 177.634 175.510 -0.079 0.000 1.018 157 N CA 0.888 53.979 53.050 0.067 0.000 0.876 157 N CB -0.095 38.372 38.487 -0.034 0.000 0.972 157 N HN 0.195 nan 8.380 nan 0.000 0.434 158 V N 0.905 120.740 119.914 -0.132 0.000 2.302 158 V HA -0.088 4.045 4.120 0.022 0.000 0.243 158 V C 2.289 178.088 176.094 -0.491 0.000 1.036 158 V CA 0.958 63.012 62.300 -0.411 0.000 1.020 158 V CB -0.316 31.251 31.823 -0.427 0.000 0.657 158 V HN 0.262 nan 8.190 nan 0.000 0.453 159 I N 0.009 120.453 120.570 -0.210 0.000 2.236 159 I HA -0.349 3.834 4.170 0.022 0.000 0.249 159 I C 2.716 178.827 176.117 -0.010 0.000 1.102 159 I CA 2.022 63.318 61.300 -0.008 0.000 1.365 159 I CB -0.489 37.575 38.000 0.107 0.000 1.051 159 I HN 0.292 nan 8.210 nan 0.000 0.420 160 R N 0.240 120.702 120.500 -0.064 0.000 2.062 160 R HA -0.243 4.111 4.340 0.022 0.000 0.231 160 R C 2.593 178.805 176.300 -0.147 0.000 1.136 160 R CA 1.784 57.820 56.100 -0.107 0.000 0.948 160 R CB -0.544 29.703 30.300 -0.090 0.000 0.845 160 R HN 0.291 nan 8.270 nan 0.000 0.430 161 Y N 0.509 120.648 120.300 -0.269 0.000 2.097 161 Y HA -0.280 4.282 4.550 0.020 0.000 0.282 161 Y C 1.809 177.609 175.900 -0.167 0.000 1.152 161 Y CA 1.856 59.786 58.100 -0.284 0.000 1.136 161 Y CB -0.483 37.803 38.460 -0.291 0.000 0.975 161 Y HN 0.010 nan 8.280 nan 0.000 0.498 162 F N 0.137 120.121 119.950 0.056 0.000 2.091 162 F HA -0.287 4.256 4.527 0.026 0.000 0.299 162 F C 2.356 178.008 175.800 -0.247 0.000 1.103 162 F CA 1.463 59.420 58.000 -0.072 0.000 1.228 162 F CB -1.378 37.740 39.000 0.197 0.000 0.984 162 F HN 0.141 nan 8.300 nan 0.000 0.477 163 L N -1.839 119.424 121.223 0.068 0.000 2.131 163 L HA -0.179 4.174 4.340 0.022 0.000 0.206 163 L C 2.553 179.357 176.870 -0.110 0.000 1.087 163 L CA 0.637 55.479 54.840 0.002 0.000 0.767 163 L CB -0.772 41.290 42.059 0.004 0.000 0.917 163 L HN 0.156 nan 8.230 nan 0.000 0.441 164 C N -0.185 118.990 119.300 -0.208 0.000 2.413 164 C HA -0.205 4.268 4.460 0.022 0.000 0.276 164 C C 3.044 177.871 174.990 -0.271 0.000 1.248 164 C CA 1.196 60.060 59.018 -0.256 0.000 1.742 164 C CB -0.894 26.522 27.740 -0.541 0.000 2.017 164 C HN 0.474 nan 8.230 nan 0.000 0.481 165 R N 0.803 121.035 120.500 -0.445 0.000 2.057 165 R HA -0.035 4.319 4.340 0.022 0.000 0.229 165 R C 2.282 178.401 176.300 -0.302 0.000 1.136 165 R CA 1.562 57.349 56.100 -0.522 0.000 0.952 165 R CB -0.452 29.234 30.300 -1.023 0.000 0.848 165 R HN 0.426 nan 8.270 nan 0.000 0.430 166 A N 0.795 123.475 122.820 -0.233 0.000 1.933 166 A HA -0.059 4.274 4.320 0.022 0.000 0.218 166 A C 1.945 179.488 177.584 -0.068 0.000 1.175 166 A CA 1.110 53.105 52.037 -0.068 0.000 0.628 166 A CB -0.283 18.670 19.000 -0.079 0.000 0.814 166 A HN 0.372 nan 8.150 nan 0.000 0.444 167 L N -1.333 119.833 121.223 -0.095 0.000 2.607 167 L HA 0.101 4.455 4.340 0.022 0.000 0.228 167 L C 0.063 176.899 176.870 -0.056 0.000 1.123 167 L CA -0.011 54.744 54.840 -0.143 0.000 0.890 167 L CB -0.271 41.723 42.059 -0.109 0.000 1.103 167 L HN 0.456 nan 8.230 nan 0.000 0.468 168 Q N 0.776 120.554 119.800 -0.037 0.000 2.452 168 Q HA -0.187 4.166 4.340 0.022 0.000 0.318 168 Q C -0.167 175.890 176.000 0.095 0.000 1.386 168 Q CA 0.448 56.261 55.803 0.017 0.000 0.872 168 Q CB -1.737 27.014 28.738 0.021 0.000 1.151 168 Q HN 0.492 nan 8.270 nan 0.000 0.417 169 I N 2.147 122.798 120.570 0.134 0.000 2.556 169 I HA 0.118 4.301 4.170 0.022 0.000 0.284 169 I C -1.373 174.933 176.117 0.315 0.000 1.114 169 I CA -1.773 59.668 61.300 0.236 0.000 1.418 169 I CB 0.257 38.428 38.000 0.284 0.000 1.394 169 I HN 0.018 nan 8.210 nan 0.000 0.552 170 P HA 0.007 nan 4.420 nan 0.000 0.271 170 P C 0.724 177.975 177.300 -0.082 0.000 1.218 170 P CA -0.266 62.901 63.100 0.112 0.000 0.780 170 P CB 0.919 32.665 31.700 0.076 0.000 0.901 171 L N 2.608 123.650 121.223 -0.301 0.000 2.081 171 L HA -0.204 4.149 4.340 0.022 0.000 0.212 171 L C 2.221 178.642 176.870 -0.750 0.000 1.080 171 L CA 1.445 55.674 54.840 -1.018 0.000 0.754 171 L CB -0.633 41.028 42.059 -0.662 0.000 0.893 171 L HN 0.223 nan 8.230 nan 0.000 0.433 172 F N 0.618 120.322 119.950 -0.410 0.000 2.085 172 F HA -0.390 4.152 4.527 0.024 0.000 0.299 172 F C 2.270 177.962 175.800 -0.179 0.000 1.096 172 F CA 2.103 59.957 58.000 -0.245 0.000 1.227 172 F CB -0.352 38.578 39.000 -0.118 0.000 0.983 172 F HN 0.197 nan 8.300 nan 0.000 0.482 173 A N 0.796 123.721 122.820 0.176 0.000 1.897 173 A HA -0.159 4.174 4.320 0.022 0.000 0.215 173 A C 1.979 179.706 177.584 0.239 0.000 1.181 173 A CA 1.295 53.518 52.037 0.310 0.000 0.620 173 A CB -1.481 17.749 19.000 0.383 0.000 0.821 173 A HN 0.775 nan 8.150 nan 0.000 0.443 174 W N -0.838 120.522 121.300 0.101 0.000 3.256 174 W HA 0.269 4.940 4.660 0.019 0.000 0.269 174 W C 1.049 177.547 176.519 -0.034 0.000 1.310 174 W CA -0.157 57.217 57.345 0.048 0.000 1.673 174 W CB -0.763 28.717 29.460 0.034 0.000 1.115 174 W HN 0.180 nan 8.180 nan 0.000 0.686 175 L N 1.299 122.358 121.223 -0.274 0.000 2.056 175 L HA -0.095 4.258 4.340 0.022 0.000 0.207 175 L C 2.732 179.431 176.870 -0.285 0.000 1.078 175 L CA 1.652 56.328 54.840 -0.274 0.000 0.749 175 L CB -0.265 41.553 42.059 -0.402 0.000 0.901 175 L HN -0.097 nan 8.230 nan 0.000 0.433 176 R N -1.918 118.304 120.500 -0.462 0.000 2.254 176 R HA 0.149 4.502 4.340 0.022 0.000 0.195 176 R C -0.550 175.042 176.300 -1.180 0.000 0.957 176 R CA 0.288 55.868 56.100 -0.867 0.000 1.024 176 R CB 0.389 29.958 30.300 -1.218 0.000 0.952 176 R HN 0.120 nan 8.270 nan 0.000 0.484 181 N N 2.508 121.188 118.700 -0.034 0.000 2.398 181 N HA 0.106 4.859 4.740 0.022 0.000 0.188 181 N C -0.470 174.909 175.510 -0.219 0.000 1.122 181 N CA 0.490 53.501 53.050 -0.065 0.000 0.866 181 N CB 0.169 38.711 38.487 0.090 0.000 0.970 181 N HN 0.333 nan 8.380 nan 0.000 0.462 182 C N -0.835 118.091 119.300 -0.624 0.000 2.358 182 C HA 0.556 5.029 4.460 0.022 0.000 0.342 182 C C 1.862 176.627 174.990 -0.374 0.000 1.234 182 C CA -0.897 57.794 59.018 -0.546 0.000 1.969 182 C CB 1.118 28.447 27.740 -0.685 0.000 2.346 182 C HN 0.370 nan 8.230 nan 0.000 0.525 183 G N 1.403 110.091 108.800 -0.186 0.000 2.762 183 G HA2 0.289 4.262 3.960 0.022 0.000 0.209 183 G HA3 0.289 4.262 3.960 0.022 0.000 0.209 183 G C 0.238 175.127 174.900 -0.019 0.000 1.134 183 G CA 0.282 45.329 45.100 -0.089 0.000 0.781 183 G HN 0.697 nan 8.290 nan 0.000 0.528 184 I N 1.159 121.754 120.570 0.041 0.000 2.498 184 I HA 0.385 4.568 4.170 0.022 0.000 0.290 184 I C -1.030 175.268 176.117 0.302 0.000 1.032 184 I CA -0.494 60.884 61.300 0.130 0.000 1.073 184 I CB 2.696 40.701 38.000 0.008 0.000 1.251 184 I HN -0.241 nan 8.210 nan 0.000 0.426 185 T N 4.736 119.476 114.554 0.310 0.000 2.881 185 T HA 0.281 4.644 4.350 0.022 0.000 0.291 185 T C -1.517 173.435 174.700 0.420 0.000 0.990 185 T CA -0.413 61.922 62.100 0.391 0.000 0.976 185 T CB 1.217 70.336 68.868 0.419 0.000 0.970 185 T HN 0.470 nan 8.240 nan 0.000 0.438 186 W N 6.063 127.495 121.300 0.219 0.000 2.424 186 W HA 0.659 5.331 4.660 0.021 0.000 0.318 186 W C -2.296 174.321 176.519 0.163 0.000 1.016 186 W CA -1.877 55.572 57.345 0.173 0.000 1.268 186 W CB 0.180 29.755 29.460 0.191 0.000 1.297 186 W HN 0.394 nan 8.180 nan 0.000 0.428 187 L N 5.788 127.360 121.223 0.581 0.000 2.344 187 L HA 0.689 5.042 4.340 0.022 0.000 0.272 187 L C -0.058 177.048 176.870 0.394 0.000 1.035 187 L CA -1.049 54.016 54.840 0.375 0.000 0.807 187 L CB 1.573 43.800 42.059 0.280 0.000 1.237 187 L HN 0.111 nan 8.230 nan 0.000 0.442 188 V N 3.289 123.347 119.914 0.241 0.000 2.577 188 V HA 0.579 4.712 4.120 0.022 0.000 0.303 188 V C -0.130 176.050 176.094 0.144 0.000 1.042 188 V CA -0.600 61.830 62.300 0.216 0.000 0.872 188 V CB 1.644 33.576 31.823 0.182 0.000 0.998 188 V HN 0.576 nan 8.190 nan 0.000 0.423 189 L N 1.854 123.146 121.223 0.116 0.000 2.183 189 L HA 1.028 5.381 4.340 0.022 0.000 0.253 189 L C 0.116 177.023 176.870 0.062 0.000 1.048 189 L CA -0.648 54.243 54.840 0.084 0.000 0.890 189 L CB 1.534 43.640 42.059 0.079 0.000 1.476 189 L HN 0.661 nan 8.230 nan 0.000 0.455 194 S N 0.271 116.009 115.700 0.062 0.000 2.565 194 S HA 0.697 5.181 4.470 0.022 0.000 0.276 194 S C -0.064 174.593 174.600 0.096 0.000 1.326 194 S CA -0.079 58.180 58.200 0.098 0.000 1.045 194 S CB 1.270 64.527 63.200 0.095 0.000 0.918 194 S HN 0.639 nan 8.310 nan 0.000 0.505 195 V N 4.816 124.820 119.914 0.149 0.000 2.851 195 V HA 0.487 4.620 4.120 0.022 0.000 0.307 195 V C -0.925 175.312 176.094 0.238 0.000 1.129 195 V CA -0.795 61.585 62.300 0.133 0.000 0.932 195 V CB 2.077 33.861 31.823 -0.065 0.000 1.024 195 V HN 0.752 nan 8.190 nan 0.000 0.426 196 V N 5.116 125.120 119.914 0.151 0.000 2.540 196 V HA 0.602 4.735 4.120 0.022 0.000 0.302 196 V C -0.798 175.317 176.094 0.034 0.000 1.035 196 V CA -0.608 61.716 62.300 0.040 0.000 0.873 196 V CB 1.844 33.654 31.823 -0.021 0.000 0.992 196 V HN 0.684 nan 8.190 nan 0.000 0.428 197 L N 6.234 127.461 121.223 0.006 0.000 2.343 197 L HA 0.638 4.991 4.340 0.022 0.000 0.278 197 L C -0.222 176.631 176.870 -0.028 0.000 0.996 197 L CA -0.143 54.752 54.840 0.092 0.000 0.831 197 L CB 1.364 43.580 42.059 0.262 0.000 1.232 197 L HN 0.588 nan 8.230 nan 0.000 0.413 198 R N 4.468 124.958 120.500 -0.016 0.000 2.229 198 R HA 0.504 4.858 4.340 0.022 0.000 0.332 198 R C -0.874 175.458 176.300 0.054 0.000 0.989 198 R CA -0.461 55.580 56.100 -0.097 0.000 0.842 198 R CB 1.271 31.456 30.300 -0.191 0.000 1.119 198 R HN 0.612 nan 8.270 nan 0.000 0.456 199 E N 2.573 122.708 120.200 -0.109 0.000 2.195 199 E HA 0.407 4.771 4.350 0.022 0.000 0.271 199 E C -1.136 175.249 176.600 -0.359 0.000 0.923 199 E CA -0.639 55.759 56.400 -0.002 0.000 0.790 199 E CB 1.665 31.453 29.700 0.147 0.000 1.155 199 E HN 0.257 nan 8.360 nan 0.000 0.402 200 F N 0.733 120.623 119.950 -0.100 0.000 2.547 200 F HA 0.696 5.235 4.527 0.020 0.000 0.316 200 F C 0.624 176.107 175.800 -0.527 0.000 1.121 200 F CA -0.495 57.324 58.000 -0.302 0.000 0.911 200 F CB 2.277 41.175 39.000 -0.170 0.000 1.179 200 F HN 0.557 nan 8.300 nan 0.000 0.443 201 G N 0.536 108.770 108.800 -0.943 0.000 2.731 201 G HA2 0.654 4.627 3.960 0.022 0.000 0.309 201 G HA3 0.654 4.627 3.960 0.022 0.000 0.309 201 G C -1.631 172.725 174.900 -0.907 0.000 1.273 201 G CA -0.683 43.887 45.100 -0.883 0.000 0.798 201 G HN 0.862 nan 8.290 nan 0.000 0.509 202 S N -2.046 113.444 115.700 -0.350 0.000 2.537 202 S HA 0.713 5.196 4.470 0.022 0.000 0.270 202 S C -1.707 173.017 174.600 0.208 0.000 1.142 202 S CA -0.638 57.560 58.200 -0.003 0.000 0.870 202 S CB 1.798 64.975 63.200 -0.037 0.000 1.112 202 S HN 1.751 nan 8.310 nan 0.000 0.466 203 V N 2.687 122.758 119.914 0.263 0.000 2.588 203 V HA 0.747 4.880 4.120 0.022 0.000 0.304 203 V C 0.447 176.570 176.094 0.049 0.000 1.042 203 V CA 0.697 63.069 62.300 0.122 0.000 0.877 203 V CB 1.170 33.041 31.823 0.079 0.000 0.996 203 V HN 2.270 nan 8.190 nan 0.000 0.425 204 S N 6.322 122.005 115.700 -0.029 0.000 3.559 204 S HA -0.209 4.274 4.470 0.022 0.000 0.369 204 S C 0.802 175.448 174.600 0.077 0.000 0.987 204 S CA 1.594 59.786 58.200 -0.013 0.000 1.187 204 S CB -1.636 61.594 63.200 0.051 0.000 0.914 204 S HN 1.794 nan 8.310 nan 0.000 0.480 205 H N -3.595 115.502 119.070 0.045 0.000 3.395 205 H HA -0.218 4.350 4.556 0.021 0.000 0.222 205 H C 0.019 175.372 175.328 0.041 0.000 1.099 205 H CA 1.351 57.419 56.048 0.035 0.000 1.182 205 H CB -1.659 28.117 29.762 0.024 0.000 1.188 205 H HN 0.617 nan 8.280 nan 0.000 0.317 206 L N 2.746 124.056 121.223 0.145 0.000 2.265 206 L HA 0.448 4.802 4.340 0.022 0.000 0.289 206 L C -2.268 174.688 176.870 0.144 0.000 1.033 206 L CA -1.437 53.482 54.840 0.131 0.000 0.814 206 L CB 1.135 43.267 42.059 0.122 0.000 1.203 206 L HN -0.284 nan 8.230 nan 0.000 0.423 207 P HA 0.281 nan 4.420 nan 0.000 0.269 207 P C -1.435 175.926 177.300 0.102 0.000 1.209 207 P CA 0.209 63.317 63.100 0.014 0.000 0.776 207 P CB 0.424 32.124 31.700 0.000 0.000 0.876 208 F N -1.260 118.695 119.950 0.009 0.000 2.645 208 F HA 0.720 5.259 4.527 0.019 0.000 0.310 208 F C -0.937 174.830 175.800 -0.055 0.000 1.102 208 F CA -1.349 56.637 58.000 -0.023 0.000 0.952 208 F CB 1.743 40.717 39.000 -0.043 0.000 1.326 208 F HN 0.244 nan 8.300 nan 0.000 0.456 209 E N 1.221 121.476 120.200 0.092 0.000 2.266 209 E HA 0.624 4.988 4.350 0.022 0.000 0.268 209 E C -1.852 174.710 176.600 -0.064 0.000 0.879 209 E CA -0.757 55.530 56.400 -0.189 0.000 0.762 209 E CB 2.179 31.725 29.700 -0.258 0.000 1.199 209 E HN 0.780 nan 8.360 nan 0.000 0.422 210 S N 2.582 118.180 115.700 -0.170 0.000 2.547 210 S HA 0.490 4.973 4.470 0.022 0.000 0.281 210 S C -1.513 172.973 174.600 -0.189 0.000 1.118 210 S CA -0.587 57.554 58.200 -0.098 0.000 0.947 210 S CB 1.495 64.698 63.200 0.006 0.000 1.053 210 S HN 0.318 nan 8.310 nan 0.000 0.482 211 V N 3.991 123.796 119.914 -0.182 0.000 2.417 211 V HA 0.607 4.741 4.120 0.022 0.000 0.291 211 V C -0.140 175.748 176.094 -0.344 0.000 1.024 211 V CA -0.450 61.681 62.300 -0.282 0.000 0.861 211 V CB 1.698 33.351 31.823 -0.283 0.000 0.985 211 V HN 0.916 nan 8.190 nan 0.000 0.436 212 T N 4.560 118.874 114.554 -0.401 0.000 2.848 212 T HA 0.623 4.986 4.350 0.022 0.000 0.285 212 T C -1.137 173.297 174.700 -0.443 0.000 0.995 212 T CA -0.307 61.588 62.100 -0.342 0.000 0.970 212 T CB 0.917 69.682 68.868 -0.172 0.000 0.976 212 T HN 0.422 nan 8.240 nan 0.000 0.441 213 Y N 2.036 122.284 120.300 -0.086 0.000 2.341 213 Y HA 0.618 5.182 4.550 0.023 0.000 0.337 213 Y C -0.008 175.821 175.900 -0.120 0.000 1.014 213 Y CA -1.087 57.011 58.100 -0.005 0.000 1.111 213 Y CB 0.799 39.255 38.460 -0.006 0.000 1.194 213 Y HN 0.564 nan 8.280 nan 0.000 0.462 214 F N 0.000 120.043 119.950 0.155 0.000 2.286 214 F HA 0.000 4.539 4.527 0.021 0.000 0.279 214 F CA 0.000 58.066 58.000 0.110 0.000 1.383 214 F CB 0.000 39.051 39.000 0.085 0.000 1.145 214 F HN 0.000 nan 8.300 nan 0.000 0.574