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 3cue_1_N DATA FIRST_RESID 55 DATA SEQUENCE QEASLSAMAF LFQEMISQLH RTCKTAGDFE TKLSDYGHNI GIRLLELLNX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX YITKMRRRDL KILDILQFIH GTLWSYLFNH VSDDLVKSSE DATA SEQUENCE RDNEYMIVDN FPTLTQFIPG ENVSCEYFVC GIIKGFLFNA GFPCGVTAHR DATA SEQUENCE MPQGGHSQRT VYLIQFDRQV LDREGLRF 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 55 Q HA 0.000 nan 4.340 nan 0.000 0.214 55 Q C 0.000 176.027 176.000 0.045 0.000 1.003 55 Q CA 0.000 55.832 55.803 0.049 0.000 1.022 55 Q CB 0.000 28.761 28.738 0.039 0.000 1.108 56 E N -0.848 119.371 120.200 0.033 0.000 2.442 56 E HA 0.901 5.251 4.350 0.000 0.000 0.261 56 E C -1.456 175.153 176.600 0.014 0.000 0.935 56 E CA -0.830 55.583 56.400 0.020 0.000 0.856 56 E CB 2.039 31.752 29.700 0.021 0.000 1.571 56 E HN 0.550 nan 8.360 nan 0.000 0.431 57 A N 0.428 123.251 122.820 0.006 0.000 2.533 57 A HA 0.610 4.930 4.320 0.000 0.000 0.293 57 A C -1.125 176.463 177.584 0.008 0.000 1.228 57 A CA -0.533 51.509 52.037 0.009 0.000 0.689 57 A CB 1.289 20.293 19.000 0.006 0.000 1.303 57 A HN 0.511 nan 8.150 nan 0.000 0.444 58 S N 0.154 115.865 115.700 0.017 0.000 2.474 58 S HA 0.302 4.772 4.470 0.000 0.000 0.276 58 S C 0.948 175.555 174.600 0.011 0.000 1.227 58 S CA -0.101 58.111 58.200 0.020 0.000 1.050 58 S CB 0.628 63.850 63.200 0.038 0.000 0.939 58 S HN 1.769 nan 8.310 nan 0.000 0.490 59 L N 4.156 125.379 121.223 0.000 0.000 2.189 59 L HA -0.058 4.282 4.340 0.000 0.000 0.214 59 L C 2.386 179.256 176.870 0.001 0.000 1.097 59 L CA 2.289 57.119 54.840 -0.016 0.000 0.764 59 L CB -1.461 40.590 42.059 -0.013 0.000 0.900 59 L HN 0.928 nan 8.230 nan 0.000 0.436 60 S N -0.776 114.929 115.700 0.009 0.000 2.356 60 S HA -0.150 4.320 4.470 0.000 0.000 0.223 60 S C 2.151 176.760 174.600 0.015 0.000 1.032 60 S CA 1.246 59.416 58.200 -0.051 0.000 1.005 60 S CB -0.453 62.730 63.200 -0.028 0.000 0.867 60 S HN 0.725 nan 8.310 nan 0.000 0.449 61 A N 1.247 124.134 122.820 0.112 0.000 1.877 61 A HA -0.057 4.263 4.320 0.000 0.000 0.216 61 A C 2.219 179.898 177.584 0.158 0.000 1.186 61 A CA 1.964 54.116 52.037 0.192 0.000 0.620 61 A CB -0.795 18.277 19.000 0.121 0.000 0.822 61 A HN 0.654 nan 8.150 nan 0.000 0.443 62 M N 0.244 119.883 119.600 0.065 0.000 2.117 62 M HA -0.034 4.446 4.480 0.000 0.000 0.262 62 M C 2.085 178.420 176.300 0.058 0.000 1.065 62 M CA 1.913 57.225 55.300 0.020 0.000 1.114 62 M CB -0.420 32.140 32.600 -0.066 0.000 1.361 62 M HN 0.348 nan 8.290 nan 0.000 0.408 63 A N -0.575 122.273 122.820 0.046 0.000 1.933 63 A HA -0.124 4.196 4.320 0.000 0.000 0.218 63 A C 2.137 179.837 177.584 0.194 0.000 1.175 63 A CA 1.654 53.743 52.037 0.087 0.000 0.628 63 A CB -1.294 17.782 19.000 0.126 0.000 0.814 63 A HN 0.638 nan 8.150 nan 0.000 0.444 64 F N -0.705 119.335 119.950 0.150 0.000 2.128 64 F HA -0.087 4.441 4.527 0.000 0.000 0.295 64 F C 2.276 178.111 175.800 0.057 0.000 1.100 64 F CA 0.804 58.859 58.000 0.093 0.000 1.260 64 F CB -0.032 39.004 39.000 0.060 0.000 1.009 64 F HN 0.173 nan 8.300 nan 0.000 0.476 65 L N -0.643 120.739 121.223 0.266 0.000 2.017 65 L HA -0.276 4.064 4.340 0.000 0.000 0.208 65 L C 2.464 179.407 176.870 0.121 0.000 1.073 65 L CA 1.516 56.442 54.840 0.143 0.000 0.745 65 L CB -0.525 41.594 42.059 0.100 0.000 0.894 65 L HN 0.161 nan 8.230 nan 0.000 0.432 66 F N 1.512 121.430 119.950 -0.054 0.000 2.102 66 F HA -0.316 4.212 4.527 0.000 0.000 0.298 66 F C 2.557 178.302 175.800 -0.093 0.000 1.105 66 F CA 2.127 60.032 58.000 -0.160 0.000 1.239 66 F CB -0.570 38.309 39.000 -0.202 0.000 0.991 66 F HN 0.323 nan 8.300 nan 0.000 0.474 67 Q N 0.388 120.137 119.800 -0.086 0.000 2.124 67 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 67 Q C 1.857 177.779 176.000 -0.130 0.000 0.977 67 Q CA 2.012 57.719 55.803 -0.161 0.000 0.850 67 Q CB -1.006 27.784 28.738 0.086 0.000 0.901 67 Q HN 0.492 nan 8.270 nan 0.000 0.429 68 E N 0.479 120.651 120.200 -0.046 0.000 2.106 68 E HA -0.127 4.223 4.350 0.000 0.000 0.192 68 E C 1.966 178.495 176.600 -0.119 0.000 0.984 68 E CA 1.442 57.806 56.400 -0.060 0.000 0.806 68 E CB -0.372 29.312 29.700 -0.027 0.000 0.750 68 E HN 0.519 nan 8.360 nan 0.000 0.458 69 M N -0.059 119.451 119.600 -0.151 0.000 2.080 69 M HA -0.144 4.336 4.480 0.000 0.000 0.260 69 M C 1.888 178.000 176.300 -0.313 0.000 1.068 69 M CA 1.674 56.847 55.300 -0.212 0.000 1.109 69 M CB -0.131 32.339 32.600 -0.217 0.000 1.342 69 M HN 0.208 nan 8.290 nan 0.000 0.405 70 I N -1.007 119.328 120.570 -0.391 0.000 2.315 70 I HA -0.235 3.935 4.170 0.000 0.000 0.248 70 I C 2.572 178.546 176.117 -0.238 0.000 1.117 70 I CA 1.024 62.094 61.300 -0.383 0.000 1.404 70 I CB -0.629 37.126 38.000 -0.408 0.000 1.071 70 I HN 0.373 nan 8.210 nan 0.000 0.419 71 S N 0.259 115.873 115.700 -0.143 0.000 2.356 71 S HA -0.202 4.269 4.470 0.000 0.000 0.223 71 S C 2.056 176.597 174.600 -0.098 0.000 1.032 71 S CA 1.395 59.554 58.200 -0.069 0.000 1.005 71 S CB -0.080 63.079 63.200 -0.069 0.000 0.867 71 S HN 0.389 nan 8.310 nan 0.000 0.449 72 Q N 0.104 119.826 119.800 -0.129 0.000 2.050 72 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 72 Q C 2.172 178.077 176.000 -0.158 0.000 0.980 72 Q CA 0.938 56.672 55.803 -0.115 0.000 0.840 72 Q CB -0.412 28.270 28.738 -0.093 0.000 0.898 72 Q HN 0.413 nan 8.270 nan 0.000 0.424 73 L N 0.556 121.619 121.223 -0.267 0.000 2.079 73 L HA -0.208 4.132 4.340 0.000 0.000 0.210 73 L C 2.273 178.850 176.870 -0.488 0.000 1.081 73 L CA 1.790 56.412 54.840 -0.363 0.000 0.752 73 L CB -1.197 40.573 42.059 -0.481 0.000 0.896 73 L HN 0.362 nan 8.230 nan 0.000 0.433 74 H N -0.023 118.724 119.070 -0.538 0.000 2.387 74 H HA -0.148 4.408 4.556 0.000 0.000 0.299 74 H C 2.288 177.457 175.328 -0.266 0.000 1.090 74 H CA 1.717 57.459 56.048 -0.511 0.000 1.332 74 H CB 0.121 29.637 29.762 -0.410 0.000 1.386 74 H HN 0.430 nan 8.280 nan 0.000 0.516 75 R N 0.371 120.828 120.500 -0.070 0.000 2.090 75 R HA -0.066 4.274 4.340 0.000 0.000 0.228 75 R C 1.819 178.093 176.300 -0.043 0.000 1.110 75 R CA 1.631 57.702 56.100 -0.049 0.000 0.973 75 R CB -0.450 29.822 30.300 -0.046 0.000 0.869 75 R HN 0.011 nan 8.270 nan 0.000 0.440 76 T N 1.378 115.899 114.554 -0.055 0.000 2.612 76 T HA -0.048 4.302 4.350 0.000 0.000 0.259 76 T C 0.922 175.612 174.700 -0.015 0.000 1.065 76 T CA 1.254 63.338 62.100 -0.027 0.000 1.167 76 T CB -0.309 68.549 68.868 -0.016 0.000 0.863 76 T HN 0.359 nan 8.240 nan 0.000 0.407 77 C N 3.332 122.617 119.300 -0.025 0.000 2.633 77 C HA 0.200 4.660 4.460 0.000 0.000 0.415 77 C C 1.926 176.933 174.990 0.030 0.000 1.393 77 C CA -0.807 58.219 59.018 0.014 0.000 1.700 77 C CB -0.330 27.435 27.740 0.042 0.000 2.541 77 C HN 0.556 nan 8.230 nan 0.000 0.603 78 K N 1.632 122.058 120.400 0.043 0.000 2.021 78 K HA -0.039 4.281 4.320 0.000 0.000 0.205 78 K C 0.720 177.363 176.600 0.072 0.000 1.047 78 K CA 0.975 57.290 56.287 0.047 0.000 0.943 78 K CB 0.048 32.570 32.500 0.037 0.000 0.725 78 K HN 0.752 nan 8.250 nan 0.000 0.439 79 T N 0.481 115.084 114.554 0.083 0.000 2.909 79 T HA 0.277 4.627 4.350 0.000 0.000 0.289 79 T C 0.817 175.607 174.700 0.150 0.000 1.005 79 T CA -0.099 62.061 62.100 0.099 0.000 1.084 79 T CB 1.716 70.632 68.868 0.080 0.000 0.975 79 T HN 0.280 nan 8.240 nan 0.000 0.509 80 A N 2.720 125.637 122.820 0.162 0.000 1.940 80 A HA 0.038 4.358 4.320 0.000 0.000 0.219 80 A C 2.426 180.113 177.584 0.172 0.000 1.176 80 A CA 1.882 54.049 52.037 0.218 0.000 0.631 80 A CB -1.302 17.800 19.000 0.170 0.000 0.814 80 A HN 0.934 nan 8.150 nan 0.000 0.446 81 G N -0.069 108.803 108.800 0.121 0.000 2.446 81 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 81 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 81 G C 1.156 176.107 174.900 0.085 0.000 1.168 81 G CA 1.169 46.323 45.100 0.090 0.000 0.771 81 G HN 0.494 nan 8.290 nan 0.000 0.551 82 D N 0.066 120.531 120.400 0.108 0.000 2.144 82 D HA -0.105 4.535 4.640 0.000 0.000 0.199 82 D C 2.014 178.416 176.300 0.170 0.000 0.984 82 D CA 0.570 54.635 54.000 0.107 0.000 0.834 82 D CB -0.292 40.566 40.800 0.096 0.000 0.955 82 D HN 0.283 nan 8.370 nan 0.000 0.465 83 F N 2.355 122.314 119.950 0.016 0.000 2.102 83 F HA -0.108 4.419 4.527 0.000 0.000 0.298 83 F C 2.007 177.816 175.800 0.015 0.000 1.105 83 F CA 1.290 59.280 58.000 -0.016 0.000 1.239 83 F CB -0.530 38.434 39.000 -0.059 0.000 0.991 83 F HN -0.095 nan 8.300 nan 0.000 0.474 84 E N -0.294 119.804 120.200 -0.169 0.000 2.051 84 E HA -0.194 4.156 4.350 0.000 0.000 0.192 84 E C 2.161 178.639 176.600 -0.203 0.000 0.991 84 E CA 2.188 58.454 56.400 -0.224 0.000 0.799 84 E CB -0.447 29.305 29.700 0.086 0.000 0.748 84 E HN 0.556 nan 8.360 nan 0.000 0.449 85 T N -0.190 114.292 114.554 -0.120 0.000 2.821 85 T HA -0.111 4.239 4.350 0.000 0.000 0.267 85 T C 1.872 176.556 174.700 -0.027 0.000 1.046 85 T CA 1.051 63.076 62.100 -0.124 0.000 1.139 85 T CB -0.056 68.771 68.868 -0.069 0.000 0.871 85 T HN -0.016 nan 8.240 nan 0.000 0.454 86 K N 0.292 120.734 120.400 0.069 0.000 2.062 86 K HA 0.036 4.356 4.320 0.000 0.000 0.205 86 K C 2.247 179.011 176.600 0.274 0.000 1.051 86 K CA 0.903 57.290 56.287 0.166 0.000 0.941 86 K CB -0.294 32.330 32.500 0.207 0.000 0.719 86 K HN 0.266 nan 8.250 nan 0.000 0.440 87 L N 1.266 122.627 121.223 0.230 0.000 2.083 87 L HA -0.149 4.191 4.340 0.000 0.000 0.209 87 L C 2.195 179.241 176.870 0.294 0.000 1.083 87 L CA 2.264 57.265 54.840 0.269 0.000 0.752 87 L CB -0.883 41.305 42.059 0.215 0.000 0.899 87 L HN 0.272 nan 8.230 nan 0.000 0.433 88 S N -1.484 114.269 115.700 0.089 0.000 2.368 88 S HA -0.220 4.250 4.470 0.000 0.000 0.225 88 S C 1.812 176.441 174.600 0.049 0.000 1.030 88 S CA 1.293 59.482 58.200 -0.018 0.000 0.999 88 S CB -0.825 62.245 63.200 -0.217 0.000 0.844 88 S HN 0.558 nan 8.310 nan 0.000 0.459 89 D N 0.176 120.623 120.400 0.079 0.000 2.149 89 D HA -0.084 4.556 4.640 0.000 0.000 0.198 89 D C 1.669 178.042 176.300 0.122 0.000 0.990 89 D CA 1.224 55.253 54.000 0.050 0.000 0.839 89 D CB -0.377 40.420 40.800 -0.004 0.000 0.948 89 D HN 0.522 nan 8.370 nan 0.000 0.460 90 Y N 1.159 121.522 120.300 0.105 0.000 2.165 90 Y HA -0.146 4.404 4.550 0.000 0.000 0.286 90 Y C 2.617 178.626 175.900 0.182 0.000 1.155 90 Y CA 1.704 59.916 58.100 0.186 0.000 1.164 90 Y CB -0.470 38.172 38.460 0.303 0.000 0.978 90 Y HN -0.009 nan 8.280 nan 0.000 0.513 91 G N -2.245 106.686 108.800 0.218 0.000 2.403 91 G HA2 -0.286 3.674 3.960 0.000 0.000 0.216 91 G HA3 -0.286 3.674 3.960 0.000 0.000 0.216 91 G C 1.361 176.181 174.900 -0.133 0.000 1.154 91 G CA 1.002 45.935 45.100 -0.279 0.000 0.784 91 G HN 0.504 nan 8.290 nan 0.000 0.538 92 H N 0.532 119.522 119.070 -0.133 0.000 2.319 92 H HA -0.055 4.501 4.556 0.000 0.000 0.299 92 H C 2.614 177.887 175.328 -0.092 0.000 1.092 92 H CA 1.460 57.424 56.048 -0.141 0.000 1.302 92 H CB 0.174 29.817 29.762 -0.197 0.000 1.373 92 H HN 0.193 nan 8.280 nan 0.000 0.497 93 N N 0.393 119.163 118.700 0.118 0.000 2.149 93 N HA -0.146 4.594 4.740 0.000 0.000 0.188 93 N C 1.978 177.523 175.510 0.058 0.000 1.019 93 N CA 1.259 54.346 53.050 0.062 0.000 0.857 93 N CB -0.121 38.363 38.487 -0.006 0.000 0.997 93 N HN 0.470 nan 8.380 nan 0.000 0.426 94 I N 0.424 121.023 120.570 0.048 0.000 2.252 94 I HA -0.154 4.016 4.170 0.000 0.000 0.245 94 I C 2.370 178.503 176.117 0.027 0.000 1.102 94 I CA 1.058 62.378 61.300 0.033 0.000 1.385 94 I CB -0.517 37.487 38.000 0.007 0.000 1.064 94 I HN 0.133 nan 8.210 nan 0.000 0.414 95 G N 1.239 110.037 108.800 -0.002 0.000 2.418 95 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 95 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 95 G C 1.670 176.623 174.900 0.088 0.000 1.158 95 G CA 0.648 45.777 45.100 0.048 0.000 0.771 95 G HN 0.325 nan 8.290 nan 0.000 0.545 96 I N 0.258 120.867 120.570 0.065 0.000 2.264 96 I HA -0.159 4.011 4.170 0.000 0.000 0.248 96 I C 2.928 179.063 176.117 0.031 0.000 1.111 96 I CA 0.753 62.083 61.300 0.051 0.000 1.382 96 I CB -0.154 37.902 38.000 0.094 0.000 1.060 96 I HN 0.011 nan 8.210 nan 0.000 0.418 97 R N 0.774 121.307 120.500 0.054 0.000 2.105 97 R HA -0.107 4.233 4.340 0.000 0.000 0.239 97 R C 2.236 178.586 176.300 0.083 0.000 1.135 97 R CA 1.259 57.393 56.100 0.057 0.000 0.967 97 R CB -0.862 29.473 30.300 0.058 0.000 0.861 97 R HN 0.428 nan 8.270 nan 0.000 0.442 98 L N 0.411 121.717 121.223 0.139 0.000 2.012 98 L HA -0.207 4.133 4.340 0.000 0.000 0.210 98 L C 2.253 179.227 176.870 0.173 0.000 1.073 98 L CA 1.119 56.098 54.840 0.232 0.000 0.748 98 L CB -0.673 41.633 42.059 0.413 0.000 0.891 98 L HN 0.077 nan 8.230 nan 0.000 0.431 99 L N -0.273 120.956 121.223 0.009 0.000 2.083 99 L HA -0.192 4.148 4.340 0.000 0.000 0.209 99 L C 2.475 179.326 176.870 -0.032 0.000 1.083 99 L CA 1.529 56.300 54.840 -0.114 0.000 0.752 99 L CB -0.818 41.035 42.059 -0.343 0.000 0.899 99 L HN 0.234 nan 8.230 nan 0.000 0.433 100 E N 0.082 120.276 120.200 -0.011 0.000 2.118 100 E HA -0.205 4.145 4.350 0.000 0.000 0.195 100 E C 2.246 178.862 176.600 0.026 0.000 0.992 100 E CA 0.877 57.280 56.400 0.005 0.000 0.804 100 E CB -0.100 29.608 29.700 0.013 0.000 0.741 100 E HN 0.471 nan 8.360 nan 0.000 0.458 101 L N 1.070 122.326 121.223 0.055 0.000 2.079 101 L HA -0.099 4.241 4.340 0.000 0.000 0.210 101 L C 1.594 178.490 176.870 0.044 0.000 1.081 101 L CA 0.114 54.993 54.840 0.065 0.000 0.752 101 L CB -0.802 41.323 42.059 0.111 0.000 0.896 101 L HN 0.299 nan 8.230 nan 0.000 0.433 102 L N 1.732 122.976 121.223 0.036 0.000 2.742 102 L HA -0.154 4.186 4.340 0.000 0.000 0.297 102 L C 0.159 177.035 176.870 0.010 0.000 1.238 102 L CA 0.649 55.498 54.840 0.016 0.000 0.895 102 L CB 0.115 42.174 42.059 0.000 0.000 1.166 102 L HN 0.355 nan 8.230 nan 0.000 0.494 166 I N 0.815 121.497 120.570 0.188 0.000 3.731 166 I HA 0.145 4.316 4.170 0.000 0.000 0.341 166 I C 0.023 176.165 176.117 0.042 0.000 1.532 166 I CA 0.184 61.543 61.300 0.098 0.000 1.163 166 I CB 0.170 38.218 38.000 0.079 0.000 1.339 166 I HN -0.020 nan 8.210 nan 0.000 0.449 167 T N 2.968 117.531 114.554 0.016 0.000 3.826 167 T HA 0.031 4.381 4.350 0.000 0.000 0.239 167 T C 1.065 175.711 174.700 -0.089 0.000 1.007 167 T CA 0.021 62.087 62.100 -0.056 0.000 1.171 167 T CB -0.454 68.325 68.868 -0.149 0.000 1.153 167 T HN 0.149 nan 8.240 nan 0.000 0.854 168 K N 3.756 124.130 120.400 -0.044 0.000 3.245 168 K HA 0.041 4.361 4.320 0.000 0.000 0.285 168 K C 1.760 178.331 176.600 -0.048 0.000 1.156 168 K CA -0.119 56.142 56.287 -0.042 0.000 1.162 168 K CB -0.534 31.955 32.500 -0.019 0.000 1.365 168 K HN 0.769 nan 8.250 nan 0.000 0.316 169 M N -1.469 118.084 119.600 -0.077 0.000 2.699 169 M HA -0.119 4.361 4.480 0.000 0.000 0.253 169 M C 0.733 177.015 176.300 -0.029 0.000 1.062 169 M CA 0.908 56.172 55.300 -0.059 0.000 1.050 169 M CB -0.719 31.822 32.600 -0.098 0.000 1.380 169 M HN 0.000 nan 8.290 nan 0.000 0.520 170 R N 2.725 123.203 120.500 -0.036 0.000 4.591 170 R HA -0.154 4.186 4.340 0.000 0.000 0.174 170 R C 0.206 176.494 176.300 -0.020 0.000 0.321 170 R CA 0.931 57.014 56.100 -0.028 0.000 0.916 170 R CB -0.284 30.001 30.300 -0.025 0.000 0.952 170 R HN 0.602 nan 8.270 nan 0.000 0.264 171 R N -0.010 120.480 120.500 -0.016 0.000 4.015 171 R HA -0.321 4.019 4.340 0.000 0.000 0.390 171 R C -0.109 176.182 176.300 -0.015 0.000 1.153 171 R CA 2.189 58.275 56.100 -0.023 0.000 1.451 171 R CB -1.222 29.053 30.300 -0.041 0.000 2.004 171 R HN 0.711 nan 8.270 nan 0.000 0.568 172 R N 2.634 123.131 120.500 -0.005 0.000 2.401 172 R HA 0.140 4.480 4.340 0.000 0.000 0.299 172 R C -0.648 175.668 176.300 0.026 0.000 1.064 172 R CA -0.498 55.601 56.100 -0.002 0.000 1.000 172 R CB 0.384 30.680 30.300 -0.007 0.000 0.973 172 R HN -0.111 nan 8.270 nan 0.000 0.438 173 D N 4.077 124.493 120.400 0.027 0.000 2.583 173 D HA 0.009 4.649 4.640 0.000 0.000 0.232 173 D C -0.002 176.338 176.300 0.067 0.000 1.128 173 D CA 0.686 54.727 54.000 0.068 0.000 0.859 173 D CB 0.610 41.431 40.800 0.036 0.000 1.169 173 D HN 0.409 nan 8.370 nan 0.000 0.481 174 L N 1.422 122.712 121.223 0.111 0.000 2.431 174 L HA 0.303 4.643 4.340 0.000 0.000 0.266 174 L C 0.577 177.463 176.870 0.028 0.000 0.978 174 L CA -1.093 53.772 54.840 0.042 0.000 0.822 174 L CB 2.407 44.468 42.059 0.005 0.000 1.310 174 L HN 0.224 nan 8.230 nan 0.000 0.409 175 K N 1.332 121.731 120.400 -0.002 0.000 2.274 175 K HA 0.000 4.320 4.320 0.000 0.000 0.255 175 K C 1.127 177.648 176.600 -0.131 0.000 1.005 175 K CA -0.076 56.195 56.287 -0.026 0.000 0.864 175 K CB 0.625 33.123 32.500 -0.004 0.000 1.013 175 K HN 0.606 nan 8.250 nan 0.000 0.519 176 I N 2.068 122.531 120.570 -0.179 0.000 2.142 176 I HA -0.235 3.935 4.170 0.000 0.000 0.240 176 I C 1.903 177.881 176.117 -0.232 0.000 1.078 176 I CA 1.603 62.696 61.300 -0.344 0.000 1.343 176 I CB -0.473 37.247 38.000 -0.467 0.000 1.046 176 I HN 0.726 nan 8.210 nan 0.000 0.405 177 L N 0.716 121.885 121.223 -0.091 0.000 2.079 177 L HA -0.264 4.076 4.340 0.000 0.000 0.210 177 L C 2.115 178.993 176.870 0.014 0.000 1.081 177 L CA 1.751 56.603 54.840 0.019 0.000 0.752 177 L CB -0.600 41.507 42.059 0.080 0.000 0.896 177 L HN 0.240 nan 8.230 nan 0.000 0.433 178 D N -0.441 119.950 120.400 -0.015 0.000 2.123 178 D HA -0.219 4.421 4.640 0.000 0.000 0.196 178 D C 1.949 178.261 176.300 0.019 0.000 0.992 178 D CA 1.101 55.103 54.000 0.005 0.000 0.833 178 D CB 0.022 40.812 40.800 -0.016 0.000 0.954 178 D HN 0.176 nan 8.370 nan 0.000 0.455 179 I N -0.193 120.345 120.570 -0.052 0.000 2.233 179 I HA -0.148 4.022 4.170 0.000 0.000 0.243 179 I C 1.769 177.955 176.117 0.116 0.000 1.093 179 I CA 0.908 62.207 61.300 -0.001 0.000 1.380 179 I CB -0.182 37.719 38.000 -0.164 0.000 1.067 179 I HN -0.035 nan 8.210 nan 0.000 0.413 180 L N 0.141 121.400 121.223 0.061 0.000 2.046 180 L HA -0.235 4.105 4.340 0.000 0.000 0.208 180 L C 2.562 179.509 176.870 0.129 0.000 1.077 180 L CA 1.868 56.782 54.840 0.123 0.000 0.747 180 L CB -0.942 41.201 42.059 0.140 0.000 0.896 180 L HN 0.374 nan 8.230 nan 0.000 0.432 181 Q N -1.907 117.950 119.800 0.094 0.000 2.123 181 Q HA -0.224 4.116 4.340 0.000 0.000 0.199 181 Q C 2.229 178.114 176.000 -0.191 0.000 0.966 181 Q CA 1.506 57.297 55.803 -0.021 0.000 0.845 181 Q CB -0.140 28.609 28.738 0.018 0.000 0.907 181 Q HN 0.506 nan 8.270 nan 0.000 0.439 182 F N 0.465 120.316 119.950 -0.164 0.000 2.113 182 F HA -0.171 4.356 4.527 0.000 0.000 0.297 182 F C 1.739 177.422 175.800 -0.195 0.000 1.103 182 F CA 1.213 59.100 58.000 -0.188 0.000 1.248 182 F CB -0.154 38.779 39.000 -0.112 0.000 0.999 182 F HN -0.017 nan 8.300 nan 0.000 0.475 183 I N 0.916 121.479 120.570 -0.011 0.000 2.163 183 I HA -0.359 3.811 4.170 0.000 0.000 0.243 183 I C 2.842 178.897 176.117 -0.103 0.000 1.085 183 I CA 1.882 63.108 61.300 -0.123 0.000 1.347 183 I CB -0.898 37.110 38.000 0.012 0.000 1.044 183 I HN 0.426 nan 8.210 nan 0.000 0.408 184 H N 0.077 119.071 119.070 -0.126 0.000 2.333 184 H HA -0.054 4.502 4.556 0.000 0.000 0.302 184 H C 2.148 177.293 175.328 -0.304 0.000 1.075 184 H CA 1.545 57.426 56.048 -0.279 0.000 1.348 184 H CB -0.611 28.942 29.762 -0.348 0.000 1.393 184 H HN 0.277 nan 8.280 nan 0.000 0.509 185 G N 0.455 108.772 108.800 -0.805 0.000 2.394 185 G HA2 -0.206 3.754 3.960 0.000 0.000 0.214 185 G HA3 -0.206 3.754 3.960 0.000 0.000 0.214 185 G C 1.658 176.346 174.900 -0.352 0.000 1.176 185 G CA 1.225 46.037 45.100 -0.480 0.000 0.786 185 G HN 0.487 nan 8.290 nan 0.000 0.533 186 T N 1.125 115.328 114.554 -0.586 0.000 2.770 186 T HA 0.022 4.372 4.350 0.000 0.000 0.263 186 T C 2.416 176.904 174.700 -0.354 0.000 1.039 186 T CA 0.740 62.449 62.100 -0.651 0.000 1.142 186 T CB -0.167 67.903 68.868 -1.330 0.000 0.868 186 T HN 0.082 nan 8.240 nan 0.000 0.435 187 L N -0.903 120.128 121.223 -0.320 0.000 2.044 187 L HA -0.010 4.330 4.340 0.000 0.000 0.205 187 L C 2.413 179.328 176.870 0.075 0.000 1.075 187 L CA 1.291 56.097 54.840 -0.056 0.000 0.747 187 L CB -0.340 41.632 42.059 -0.144 0.000 0.903 187 L HN 0.324 nan 8.230 nan 0.000 0.435 188 W N -0.545 120.673 121.300 -0.136 0.000 2.335 188 W HA -0.174 4.486 4.660 0.000 0.000 0.311 188 W C 2.905 179.465 176.519 0.069 0.000 1.213 188 W CA 1.235 58.529 57.345 -0.085 0.000 1.274 188 W CB -1.095 28.161 29.460 -0.341 0.000 1.148 188 W HN -0.013 nan 8.180 nan 0.000 0.498 189 S N -1.064 114.771 115.700 0.224 0.000 2.382 189 S HA -0.249 4.222 4.470 0.000 0.000 0.228 189 S C 1.597 176.326 174.600 0.214 0.000 1.027 189 S CA 1.485 59.802 58.200 0.194 0.000 0.991 189 S CB -0.708 62.566 63.200 0.123 0.000 0.823 189 S HN 0.322 nan 8.310 nan 0.000 0.469 190 Y N 1.956 122.284 120.300 0.046 0.000 2.220 190 Y HA 0.032 4.582 4.550 0.000 0.000 0.291 190 Y C 1.530 177.457 175.900 0.044 0.000 1.129 190 Y CA 1.016 59.135 58.100 0.031 0.000 1.161 190 Y CB -0.512 37.947 38.460 -0.002 0.000 0.997 190 Y HN 0.154 nan 8.280 nan 0.000 0.522 191 L N -1.782 119.378 121.223 -0.106 0.000 2.035 191 L HA -0.059 4.281 4.340 0.000 0.000 0.207 191 L C 2.142 178.962 176.870 -0.083 0.000 1.173 191 L CA 0.603 55.305 54.840 -0.231 0.000 0.852 191 L CB -1.156 40.855 42.059 -0.081 0.000 0.946 191 L HN -0.043 nan 8.230 nan 0.000 0.483 192 F N 0.361 120.207 119.950 -0.174 0.000 2.346 192 F HA -0.162 4.365 4.527 0.000 0.000 0.301 192 F C 0.964 176.831 175.800 0.112 0.000 1.070 192 F CA 0.909 58.900 58.000 -0.015 0.000 1.407 192 F CB -1.303 37.759 39.000 0.105 0.000 1.072 192 F HN 0.340 nan 8.300 nan 0.000 0.543 193 N N -0.431 118.455 118.700 0.311 0.000 2.862 193 N HA -0.222 4.518 4.740 0.000 0.000 0.248 193 N C -0.745 174.969 175.510 0.340 0.000 1.116 193 N CA 0.892 54.090 53.050 0.247 0.000 0.727 193 N CB -1.412 37.160 38.487 0.142 0.000 1.083 193 N HN 0.665 nan 8.380 nan 0.000 0.555 194 H N -2.161 117.041 119.070 0.221 0.000 3.235 194 H HA 0.316 4.873 4.556 0.000 0.000 0.324 194 H C -0.652 174.784 175.328 0.179 0.000 1.059 194 H CA -0.578 55.582 56.048 0.186 0.000 1.497 194 H CB -0.248 29.633 29.762 0.198 0.000 1.986 194 H HN -0.115 nan 8.280 nan 0.000 0.444 195 V N 2.936 122.841 119.914 -0.015 0.000 2.742 195 V HA -0.149 3.971 4.120 0.000 0.000 0.302 195 V C 1.577 177.455 176.094 -0.360 0.000 1.133 195 V CA 1.371 63.603 62.300 -0.114 0.000 1.284 195 V CB 0.024 31.817 31.823 -0.049 0.000 0.850 195 V HN 0.911 nan 8.190 nan 0.000 0.494 196 S N 2.930 118.359 115.700 -0.452 0.000 2.589 196 S HA -0.074 4.396 4.470 0.000 0.000 0.256 196 S C 1.144 175.409 174.600 -0.558 0.000 1.383 196 S CA 0.492 58.183 58.200 -0.848 0.000 0.983 196 S CB 0.601 63.097 63.200 -1.174 0.000 0.908 196 S HN 1.005 nan 8.310 nan 0.000 0.572 197 D N 0.204 120.223 120.400 -0.636 0.000 2.165 197 D HA 0.032 4.672 4.640 0.000 0.000 0.213 197 D C 0.103 176.128 176.300 -0.459 0.000 0.983 197 D CA 0.885 54.609 54.000 -0.461 0.000 0.881 197 D CB 0.024 40.554 40.800 -0.450 0.000 1.028 197 D HN 0.631 nan 8.370 nan 0.000 0.457 198 D N -0.950 119.118 120.400 -0.554 0.000 2.601 198 D HA 0.364 5.004 4.640 0.000 0.000 0.230 198 D C -1.601 174.307 176.300 -0.654 0.000 1.106 198 D CA -0.743 52.945 54.000 -0.520 0.000 0.873 198 D CB 1.689 42.290 40.800 -0.332 0.000 1.515 198 D HN 0.024 nan 8.370 nan 0.000 0.468 199 L N 3.762 124.648 121.223 -0.563 0.000 2.366 199 L HA 0.527 4.867 4.340 0.000 0.000 0.266 199 L C -1.768 175.005 176.870 -0.161 0.000 1.010 199 L CA -0.683 53.942 54.840 -0.358 0.000 0.879 199 L CB 1.214 43.144 42.059 -0.214 0.000 1.228 199 L HN 0.269 nan 8.230 nan 0.000 0.439 200 V N 5.188 125.013 119.914 -0.148 0.000 2.333 200 V HA 0.322 4.443 4.120 0.000 0.000 0.274 200 V C 0.359 176.335 176.094 -0.197 0.000 1.028 200 V CA -0.690 61.523 62.300 -0.145 0.000 0.851 200 V CB 1.326 33.062 31.823 -0.145 0.000 1.000 200 V HN 0.686 nan 8.190 nan 0.000 0.456 201 K N 4.262 124.486 120.400 -0.293 0.000 2.349 201 K HA 0.229 4.549 4.320 0.000 0.000 0.289 201 K C 0.671 177.014 176.600 -0.429 0.000 1.064 201 K CA 0.020 55.915 56.287 -0.653 0.000 0.947 201 K CB 0.571 32.746 32.500 -0.540 0.000 1.007 201 K HN 0.729 nan 8.250 nan 0.000 0.478 202 S N 2.617 118.072 115.700 -0.408 0.000 2.564 202 S HA -0.059 4.411 4.470 0.000 0.000 0.263 202 S C 0.217 174.718 174.600 -0.164 0.000 1.378 202 S CA 0.206 58.287 58.200 -0.199 0.000 0.996 202 S CB 0.355 63.492 63.200 -0.106 0.000 0.881 202 S HN 0.683 nan 8.310 nan 0.000 0.555 203 S N 1.428 117.068 115.700 -0.100 0.000 2.941 203 S HA 0.314 4.784 4.470 0.000 0.000 0.251 203 S C 0.180 174.751 174.600 -0.048 0.000 1.029 203 S CA -0.712 57.442 58.200 -0.077 0.000 1.062 203 S CB 0.294 63.451 63.200 -0.072 0.000 0.977 203 S HN 0.700 nan 8.310 nan 0.000 0.552 204 E N 1.130 121.308 120.200 -0.036 0.000 2.555 204 E HA 0.240 4.590 4.350 0.000 0.000 0.209 204 E C 0.133 176.734 176.600 0.002 0.000 0.847 204 E CA 0.182 56.573 56.400 -0.016 0.000 1.438 204 E CB 1.044 30.736 29.700 -0.014 0.000 1.420 204 E HN 0.220 nan 8.360 nan 0.000 0.755 205 R N 1.868 122.376 120.500 0.014 0.000 2.548 205 R HA 0.103 4.443 4.340 0.000 0.000 0.280 205 R C 0.016 176.355 176.300 0.065 0.000 1.061 205 R CA -0.237 55.889 56.100 0.042 0.000 0.915 205 R CB 1.411 31.746 30.300 0.059 0.000 1.210 205 R HN -0.019 nan 8.270 nan 0.000 0.442 206 D N 1.782 122.225 120.400 0.072 0.000 2.311 206 D HA -0.210 4.430 4.640 0.000 0.000 0.212 206 D C 0.743 177.163 176.300 0.199 0.000 0.972 206 D CA 1.344 55.405 54.000 0.102 0.000 0.887 206 D CB 0.127 40.969 40.800 0.071 0.000 0.915 206 D HN 0.537 nan 8.370 nan 0.000 0.497 207 N N 0.422 119.253 118.700 0.217 0.000 2.414 207 N HA -0.084 4.656 4.740 0.000 0.000 0.177 207 N C 0.415 176.214 175.510 0.481 0.000 1.062 207 N CA -0.051 53.173 53.050 0.290 0.000 0.890 207 N CB -0.284 38.341 38.487 0.230 0.000 1.070 207 N HN 0.199 nan 8.380 nan 0.000 0.454 208 E N -0.185 120.246 120.200 0.385 0.000 2.324 208 E HA 0.158 4.508 4.350 0.000 0.000 0.271 208 E C -1.158 175.732 176.600 0.484 0.000 1.028 208 E CA -0.085 56.539 56.400 0.374 0.000 0.890 208 E CB 0.470 30.282 29.700 0.187 0.000 1.004 208 E HN 0.240 nan 8.360 nan 0.000 0.431 209 Y N 2.558 122.961 120.300 0.172 0.000 2.693 209 Y HA 0.539 5.089 4.550 0.000 0.000 0.331 209 Y C 0.013 175.963 175.900 0.084 0.000 1.092 209 Y CA -1.419 56.761 58.100 0.133 0.000 1.131 209 Y CB 1.786 40.372 38.460 0.209 0.000 1.318 209 Y HN 0.310 nan 8.280 nan 0.000 0.510 210 M N 2.630 122.320 119.600 0.150 0.000 2.371 210 M HA 0.418 4.898 4.480 0.000 0.000 0.287 210 M C -2.034 174.251 176.300 -0.025 0.000 1.149 210 M CA -0.803 54.526 55.300 0.048 0.000 0.929 210 M CB 2.822 35.402 32.600 -0.033 0.000 1.683 210 M HN 0.471 nan 8.290 nan 0.000 0.470 211 I N 3.142 123.665 120.570 -0.078 0.000 2.447 211 I HA 0.584 4.754 4.170 0.000 0.000 0.287 211 I C -1.376 174.477 176.117 -0.440 0.000 1.023 211 I CA -0.765 60.395 61.300 -0.233 0.000 1.083 211 I CB 1.747 39.687 38.000 -0.101 0.000 1.245 211 I HN 0.534 nan 8.210 nan 0.000 0.434 212 V N 6.595 126.187 119.914 -0.536 0.000 2.427 212 V HA 0.558 4.678 4.120 0.000 0.000 0.286 212 V C -0.511 175.156 176.094 -0.711 0.000 1.034 212 V CA -0.511 61.446 62.300 -0.571 0.000 0.893 212 V CB 1.430 33.000 31.823 -0.422 0.000 0.982 212 V HN 0.738 nan 8.190 nan 0.000 0.452 213 D N 2.765 122.758 120.400 -0.679 0.000 2.498 213 D HA 0.392 5.032 4.640 0.000 0.000 0.247 213 D C 0.505 176.554 176.300 -0.418 0.000 1.070 213 D CA -0.518 53.142 54.000 -0.567 0.000 0.842 213 D CB 1.842 42.382 40.800 -0.433 0.000 1.361 213 D HN 0.351 nan 8.370 nan 0.000 0.484 214 N N 1.914 120.331 118.700 -0.472 0.000 2.182 214 N HA 0.031 4.771 4.740 0.000 0.000 0.186 214 N C -0.192 174.832 175.510 -0.809 0.000 1.036 214 N CA 0.943 53.441 53.050 -0.920 0.000 0.850 214 N CB 0.027 37.550 38.487 -1.605 0.000 1.010 214 N HN 0.419 nan 8.380 nan 0.000 0.432 215 F N 0.921 120.892 119.950 0.036 0.000 2.949 215 F HA 0.407 4.934 4.527 0.000 0.000 0.376 215 F C -2.582 173.272 175.800 0.089 0.000 1.205 215 F CA -2.793 55.225 58.000 0.030 0.000 1.155 215 F CB 1.074 40.051 39.000 -0.038 0.000 1.495 215 F HN -0.169 nan 8.300 nan 0.000 0.551 216 P HA -0.033 nan 4.420 nan 0.000 0.256 216 P C 0.745 178.255 177.300 0.350 0.000 1.189 216 P CA 0.407 63.804 63.100 0.495 0.000 0.808 216 P CB 0.816 32.804 31.700 0.481 0.000 0.793 217 T N 2.758 117.542 114.554 0.384 0.000 3.003 217 T HA -0.157 4.193 4.350 0.000 0.000 0.270 217 T C 1.363 176.025 174.700 -0.063 0.000 1.153 217 T CA 0.935 63.099 62.100 0.108 0.000 1.089 217 T CB -0.233 68.719 68.868 0.140 0.000 0.838 217 T HN 0.243 nan 8.240 nan 0.000 0.562 218 L N 0.751 121.967 121.223 -0.011 0.000 2.639 218 L HA 0.231 4.571 4.340 0.000 0.000 0.183 218 L C 1.854 178.669 176.870 -0.092 0.000 1.308 218 L CA 1.202 55.908 54.840 -0.224 0.000 0.875 218 L CB -0.924 40.921 42.059 -0.357 0.000 1.189 218 L HN -0.026 nan 8.230 nan 0.000 0.523 219 T N 1.373 115.988 114.554 0.101 0.000 3.989 219 T HA -0.097 4.253 4.350 0.000 0.000 0.258 219 T C 1.208 175.992 174.700 0.140 0.000 1.089 219 T CA 0.619 62.879 62.100 0.267 0.000 0.968 219 T CB -0.872 68.178 68.868 0.304 0.000 1.114 219 T HN 0.547 nan 8.240 nan 0.000 0.622 220 Q N 0.706 120.477 119.800 -0.048 0.000 2.063 220 Q HA 0.048 4.388 4.340 0.000 0.000 0.194 220 Q C 1.668 177.707 176.000 0.065 0.000 0.974 220 Q CA 0.508 56.280 55.803 -0.052 0.000 0.827 220 Q CB -0.773 27.865 28.738 -0.167 0.000 0.902 220 Q HN 0.543 nan 8.270 nan 0.000 0.462 221 F N 1.473 121.472 119.950 0.081 0.000 2.214 221 F HA -0.148 4.379 4.527 0.000 0.000 0.302 221 F C 0.446 176.283 175.800 0.061 0.000 1.063 221 F CA -0.250 57.778 58.000 0.048 0.000 1.319 221 F CB -0.460 38.548 39.000 0.014 0.000 1.046 221 F HN 0.073 nan 8.300 nan 0.000 0.505 222 I N 1.496 122.211 120.570 0.240 0.000 2.517 222 I HA 0.074 4.245 4.170 0.000 0.000 0.285 222 I C -2.248 173.956 176.117 0.144 0.000 1.106 222 I CA -1.968 59.434 61.300 0.170 0.000 1.402 222 I CB -0.683 37.409 38.000 0.154 0.000 1.399 222 I HN -0.340 nan 8.210 nan 0.000 0.535 223 P HA -0.026 nan 4.420 nan 0.000 0.258 223 P C 1.283 178.634 177.300 0.084 0.000 1.172 223 P CA 0.694 63.849 63.100 0.091 0.000 0.762 223 P CB 0.658 32.398 31.700 0.067 0.000 0.764 224 G N 4.513 113.362 108.800 0.083 0.000 3.129 224 G HA2 -0.409 3.551 3.960 0.000 0.000 0.333 224 G HA3 -0.409 3.551 3.960 0.000 0.000 0.333 224 G C 1.376 176.316 174.900 0.066 0.000 1.524 224 G CA 1.085 46.230 45.100 0.074 0.000 1.574 224 G HN 0.509 nan 8.290 nan 0.000 0.870 225 E N 0.731 120.966 120.200 0.058 0.000 2.015 225 E HA -0.074 4.276 4.350 0.000 0.000 0.191 225 E C 1.160 177.792 176.600 0.053 0.000 0.991 225 E CA 0.374 56.805 56.400 0.051 0.000 0.802 225 E CB -0.627 29.101 29.700 0.045 0.000 0.759 225 E HN 0.378 nan 8.360 nan 0.000 0.447 226 N N 1.761 120.501 118.700 0.067 0.000 2.328 226 N HA -0.084 4.656 4.740 0.000 0.000 0.290 226 N C 0.826 176.369 175.510 0.055 0.000 1.355 226 N CA 0.040 53.138 53.050 0.079 0.000 1.009 226 N CB 0.353 38.916 38.487 0.127 0.000 1.426 226 N HN -0.088 nan 8.380 nan 0.000 0.488 227 V N 1.374 121.284 119.914 -0.007 0.000 2.453 227 V HA -0.209 3.911 4.120 0.000 0.000 0.247 227 V C 1.919 177.895 176.094 -0.196 0.000 1.048 227 V CA 1.686 63.928 62.300 -0.096 0.000 1.049 227 V CB -0.538 31.180 31.823 -0.176 0.000 0.672 227 V HN 0.597 nan 8.190 nan 0.000 0.457 228 S N 0.056 115.641 115.700 -0.193 0.000 2.383 228 S HA -0.240 4.231 4.470 0.000 0.000 0.229 228 S C 2.037 176.514 174.600 -0.204 0.000 1.030 228 S CA 1.706 59.726 58.200 -0.299 0.000 1.002 228 S CB -0.917 62.058 63.200 -0.375 0.000 0.829 228 S HN 0.674 nan 8.310 nan 0.000 0.467 229 C N 1.780 121.081 119.300 0.002 0.000 2.413 229 C HA -0.018 4.442 4.460 0.000 0.000 0.277 229 C C 2.728 177.894 174.990 0.293 0.000 1.265 229 C CA 0.733 59.859 59.018 0.180 0.000 1.752 229 C CB -1.331 26.535 27.740 0.210 0.000 1.998 229 C HN 0.530 nan 8.230 nan 0.000 0.489 230 E N 0.163 120.467 120.200 0.174 0.000 2.118 230 E HA -0.165 4.185 4.350 0.000 0.000 0.195 230 E C 1.761 178.440 176.600 0.130 0.000 0.992 230 E CA 1.335 57.839 56.400 0.173 0.000 0.804 230 E CB -0.567 29.194 29.700 0.102 0.000 0.741 230 E HN 0.762 nan 8.360 nan 0.000 0.458 231 Y N -1.148 119.145 120.300 -0.011 0.000 2.207 231 Y HA -0.259 4.291 4.550 -0.000 0.000 0.287 231 Y C 2.025 177.892 175.900 -0.054 0.000 1.156 231 Y CA 0.708 58.749 58.100 -0.099 0.000 1.182 231 Y CB -0.178 38.194 38.460 -0.147 0.000 0.979 231 Y HN 0.181 nan 8.280 nan 0.000 0.521 232 F N 0.248 120.273 119.950 0.125 0.000 2.161 232 F HA -0.229 4.298 4.527 0.000 0.000 0.300 232 F C 2.304 178.096 175.800 -0.013 0.000 1.089 232 F CA 1.458 59.509 58.000 0.085 0.000 1.282 232 F CB -0.720 38.407 39.000 0.212 0.000 1.010 232 F HN -0.094 nan 8.300 nan 0.000 0.485 233 V N 0.513 120.387 119.914 -0.066 0.000 2.427 233 V HA -0.237 3.883 4.120 0.000 0.000 0.248 233 V C 2.520 178.398 176.094 -0.362 0.000 1.051 233 V CA 1.807 63.983 62.300 -0.205 0.000 1.048 233 V CB -1.390 30.518 31.823 0.143 0.000 0.666 233 V HN 0.693 nan 8.190 nan 0.000 0.456 234 C N 1.688 120.729 119.300 -0.432 0.000 2.440 234 C HA 0.188 4.648 4.460 0.000 0.000 0.278 234 C C 2.925 177.762 174.990 -0.256 0.000 1.295 234 C CA 0.628 59.378 59.018 -0.448 0.000 1.738 234 C CB -1.855 25.656 27.740 -0.382 0.000 1.987 234 C HN 0.619 nan 8.230 nan 0.000 0.492 235 G N 1.077 109.723 108.800 -0.257 0.000 2.442 235 G HA2 -0.120 3.840 3.960 0.000 0.000 0.219 235 G HA3 -0.120 3.840 3.960 0.000 0.000 0.219 235 G C 1.416 176.135 174.900 -0.301 0.000 1.141 235 G CA 1.265 46.212 45.100 -0.256 0.000 0.763 235 G HN 0.571 nan 8.290 nan 0.000 0.554 236 I N 0.771 121.119 120.570 -0.370 0.000 2.264 236 I HA -0.129 4.041 4.170 0.000 0.000 0.248 236 I C 2.581 178.604 176.117 -0.157 0.000 1.111 236 I CA 0.778 61.902 61.300 -0.293 0.000 1.382 236 I CB -0.149 37.656 38.000 -0.324 0.000 1.060 236 I HN 0.157 nan 8.210 nan 0.000 0.418 237 I N 0.249 120.733 120.570 -0.144 0.000 2.179 237 I HA -0.320 3.850 4.170 0.000 0.000 0.242 237 I C 2.585 178.691 176.117 -0.018 0.000 1.088 237 I CA 1.409 62.686 61.300 -0.037 0.000 1.357 237 I CB -0.407 37.602 38.000 0.016 0.000 1.051 237 I HN 0.200 nan 8.210 nan 0.000 0.409 238 K N 1.124 121.447 120.400 -0.128 0.000 2.057 238 K HA -0.168 4.152 4.320 0.000 0.000 0.207 238 K C 2.094 178.482 176.600 -0.353 0.000 1.049 238 K CA 1.715 57.907 56.287 -0.157 0.000 0.931 238 K CB -0.381 31.990 32.500 -0.214 0.000 0.714 238 K HN 0.379 nan 8.250 nan 0.000 0.440 239 G N 0.263 108.629 108.800 -0.722 0.000 2.408 239 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 239 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 239 G C 1.320 176.132 174.900 -0.146 0.000 1.150 239 G CA 0.438 44.943 45.100 -0.991 0.000 0.776 239 G HN 0.390 nan 8.290 nan 0.000 0.542 240 F N 1.075 120.948 119.950 -0.127 0.000 2.113 240 F HA 0.047 4.574 4.527 0.000 0.000 0.297 240 F C 2.443 178.310 175.800 0.111 0.000 1.103 240 F CA 1.196 59.209 58.000 0.022 0.000 1.248 240 F CB -0.012 39.012 39.000 0.040 0.000 0.999 240 F HN 0.027 nan 8.300 nan 0.000 0.475 241 L N -1.386 120.084 121.223 0.411 0.000 2.109 241 L HA -0.183 4.157 4.340 0.000 0.000 0.207 241 L C 2.341 179.420 176.870 0.348 0.000 1.086 241 L CA 0.934 56.004 54.840 0.383 0.000 0.760 241 L CB -0.884 41.334 42.059 0.266 0.000 0.910 241 L HN 0.094 nan 8.230 nan 0.000 0.437 242 F N 0.947 120.944 119.950 0.078 0.000 2.095 242 F HA -0.247 4.280 4.527 0.000 0.000 0.298 242 F C 2.463 178.307 175.800 0.074 0.000 1.104 242 F CA 2.012 60.072 58.000 0.100 0.000 1.232 242 F CB -0.454 38.642 39.000 0.161 0.000 0.987 242 F HN 0.142 nan 8.300 nan 0.000 0.475 243 N N -0.022 118.817 118.700 0.232 0.000 2.216 243 N HA -0.111 4.629 4.740 0.000 0.000 0.183 243 N C 1.809 177.324 175.510 0.007 0.000 1.017 243 N CA 1.046 54.140 53.050 0.074 0.000 0.861 243 N CB -0.280 38.196 38.487 -0.018 0.000 0.986 243 N HN 0.165 nan 8.380 nan 0.000 0.428 244 A N -0.405 122.435 122.820 0.034 0.000 2.042 244 A HA 0.021 4.341 4.320 0.000 0.000 0.222 244 A C 1.696 179.372 177.584 0.153 0.000 1.167 244 A CA 1.799 53.947 52.037 0.186 0.000 0.649 244 A CB -0.976 18.283 19.000 0.431 0.000 0.809 244 A HN 0.610 nan 8.150 nan 0.000 0.457 245 G N -3.560 105.234 108.800 -0.010 0.000 2.154 245 G HA2 -0.110 3.850 3.960 0.000 0.000 0.186 245 G HA3 -0.110 3.850 3.960 0.000 0.000 0.186 245 G C -0.127 174.398 174.900 -0.624 0.000 1.000 245 G CA -0.027 44.834 45.100 -0.399 0.000 0.664 245 G HN 0.682 nan 8.290 nan 0.000 0.513 246 F N 1.293 121.249 119.950 0.010 0.000 2.809 246 F HA 0.408 4.935 4.527 -0.000 0.000 0.369 246 F C -2.011 173.813 175.800 0.040 0.000 1.225 246 F CA -3.147 54.891 58.000 0.065 0.000 1.201 246 F CB 1.326 40.430 39.000 0.173 0.000 1.527 246 F HN -0.116 nan 8.300 nan 0.000 0.565 247 P HA -0.045 nan 4.420 nan 0.000 0.261 247 P C 0.225 177.366 177.300 -0.265 0.000 1.173 247 P CA 0.298 63.017 63.100 -0.634 0.000 0.760 247 P CB 1.128 32.253 31.700 -0.958 0.000 0.783 248 C N 1.773 120.939 119.300 -0.223 0.000 2.522 248 C HA 0.962 5.423 4.460 0.000 0.000 0.301 248 C C 1.218 176.186 174.990 -0.036 0.000 2.987 248 C CA 0.130 58.916 59.018 -0.387 0.000 1.903 248 C CB 0.371 27.816 27.740 -0.492 0.000 2.744 248 C HN 0.616 nan 8.230 nan 0.000 0.376 249 G N -0.443 108.325 108.800 -0.054 0.000 5.413 249 G HA2 0.363 4.323 3.960 0.000 0.000 0.206 249 G HA3 0.363 4.323 3.960 0.000 0.000 0.206 249 G C -0.425 174.487 174.900 0.020 0.000 0.794 249 G CA 0.260 45.387 45.100 0.044 0.000 0.751 249 G HN 1.200 nan 8.290 nan 0.000 0.334 250 V N 2.072 121.983 119.914 -0.005 0.000 2.703 250 V HA 0.299 4.419 4.120 0.000 0.000 0.300 250 V C 0.854 177.001 176.094 0.089 0.000 1.063 250 V CA 1.179 63.505 62.300 0.044 0.000 1.240 250 V CB -0.495 31.333 31.823 0.008 0.000 0.845 250 V HN 0.712 nan 8.190 nan 0.000 0.476 251 T N 2.675 117.361 114.554 0.221 0.000 2.892 251 T HA 0.753 5.103 4.350 0.000 0.000 0.311 251 T C -0.122 174.785 174.700 0.344 0.000 1.033 251 T CA 0.001 62.347 62.100 0.411 0.000 0.991 251 T CB 1.219 70.266 68.868 0.299 0.000 0.981 251 T HN 1.216 nan 8.240 nan 0.000 0.457 252 A N 3.476 126.474 122.820 0.297 0.000 2.406 252 A HA 0.580 4.900 4.320 0.000 0.000 0.243 252 A C -0.040 177.382 177.584 -0.270 0.000 1.082 252 A CA -0.344 51.785 52.037 0.153 0.000 0.786 252 A CB 0.193 19.277 19.000 0.140 0.000 1.029 252 A HN 0.961 nan 8.150 nan 0.000 0.495 253 H N 0.076 119.195 119.070 0.082 0.000 3.026 253 H HA 0.272 4.828 4.556 0.000 0.000 0.352 253 H C -0.811 174.514 175.328 -0.004 0.000 1.090 253 H CA -0.523 55.526 56.048 0.002 0.000 1.268 253 H CB 1.475 31.242 29.762 0.008 0.000 1.816 253 H HN 0.775 nan 8.280 nan 0.000 0.518 254 R N 4.399 124.962 120.500 0.105 0.000 3.956 254 R HA 0.246 4.586 4.340 0.000 0.000 0.237 254 R C -0.545 175.787 176.300 0.053 0.000 1.552 254 R CA -0.220 55.919 56.100 0.064 0.000 1.529 254 R CB -0.142 30.189 30.300 0.053 0.000 1.376 254 R HN 0.527 nan 8.270 nan 0.000 0.733 255 M N 2.307 121.930 119.600 0.037 0.000 2.410 255 M HA 0.147 4.627 4.480 0.000 0.000 0.255 255 M C -3.073 173.213 176.300 -0.022 0.000 0.936 255 M CA -1.151 54.154 55.300 0.007 0.000 0.828 255 M CB 1.157 33.765 32.600 0.013 0.000 2.029 255 M HN 0.113 nan 8.290 nan 0.000 0.537 256 P HA 0.155 nan 4.420 nan 0.000 0.263 256 P C -1.164 176.123 177.300 -0.022 0.000 1.175 256 P CA 0.567 63.644 63.100 -0.038 0.000 0.761 256 P CB 0.108 31.775 31.700 -0.055 0.000 0.794 257 Q N 1.389 121.185 119.800 -0.008 0.000 3.230 257 Q HA 0.359 4.699 4.340 0.000 0.000 0.303 257 Q C 1.231 177.226 176.000 -0.009 0.000 0.884 257 Q CA -0.318 55.491 55.803 0.010 0.000 0.859 257 Q CB 0.842 29.589 28.738 0.015 0.000 1.432 257 Q HN 0.577 nan 8.270 nan 0.000 0.403 258 G N 0.624 109.422 108.800 -0.004 0.000 2.879 258 G HA2 -0.087 3.873 3.960 0.000 0.000 0.200 258 G HA3 -0.087 3.873 3.960 0.000 0.000 0.200 258 G C 0.753 175.571 174.900 -0.137 0.000 1.437 258 G CA 0.478 45.552 45.100 -0.044 0.000 0.835 258 G HN 0.545 nan 8.290 nan 0.000 0.640 259 G N -0.451 108.146 108.800 -0.340 0.000 4.125 259 G HA2 0.488 4.448 3.960 0.000 0.000 0.301 259 G HA3 0.488 4.448 3.960 0.000 0.000 0.301 259 G C -0.392 173.874 174.900 -1.056 0.000 1.273 259 G CA -0.301 44.444 45.100 -0.592 0.000 1.095 259 G HN 0.529 nan 8.290 nan 0.000 0.582 260 H N -0.202 118.872 119.070 0.006 0.000 3.277 260 H HA 0.123 4.679 4.556 0.000 0.000 0.329 260 H C 0.737 176.085 175.328 0.033 0.000 1.034 260 H CA -0.170 55.896 56.048 0.030 0.000 1.530 260 H CB 1.331 31.058 29.762 -0.058 0.000 1.837 260 H HN 0.173 nan 8.280 nan 0.000 0.493 261 S N 2.382 118.163 115.700 0.135 0.000 2.400 261 S HA -0.249 4.221 4.470 0.000 0.000 0.234 261 S C 1.112 175.777 174.600 0.109 0.000 1.049 261 S CA 2.069 60.332 58.200 0.104 0.000 1.039 261 S CB 0.169 63.434 63.200 0.110 0.000 0.856 261 S HN 0.703 nan 8.310 nan 0.000 0.465 262 Q N -0.669 119.217 119.800 0.142 0.000 2.214 262 Q HA 0.269 4.609 4.340 0.000 0.000 0.229 262 Q C 0.198 176.235 176.000 0.061 0.000 0.835 262 Q CA -0.423 55.450 55.803 0.116 0.000 0.953 262 Q CB 0.394 29.227 28.738 0.158 0.000 1.131 262 Q HN 0.388 nan 8.270 nan 0.000 0.501 263 R N 2.946 123.455 120.500 0.014 0.000 2.526 263 R HA -0.040 4.300 4.340 0.000 0.000 0.319 263 R C -0.410 175.842 176.300 -0.080 0.000 0.888 263 R CA 0.963 56.998 56.100 -0.107 0.000 1.127 263 R CB 0.108 30.329 30.300 -0.131 0.000 0.888 263 R HN 0.092 nan 8.270 nan 0.000 0.410 264 T N -0.137 114.344 114.554 -0.122 0.000 2.907 264 T HA 0.453 4.803 4.350 0.000 0.000 0.292 264 T C -0.638 173.868 174.700 -0.325 0.000 1.043 264 T CA -0.914 61.121 62.100 -0.108 0.000 1.003 264 T CB 2.079 70.968 68.868 0.035 0.000 1.084 264 T HN 0.279 nan 8.240 nan 0.000 0.483 265 V N 3.450 123.223 119.914 -0.235 0.000 2.487 265 V HA 0.543 4.663 4.120 0.000 0.000 0.298 265 V C -1.533 174.499 176.094 -0.103 0.000 1.028 265 V CA -1.123 60.980 62.300 -0.328 0.000 0.860 265 V CB 0.893 32.609 31.823 -0.178 0.000 0.991 265 V HN 0.945 nan 8.190 nan 0.000 0.427 266 Y N 6.160 126.486 120.300 0.044 0.000 2.336 266 Y HA 0.417 4.967 4.550 0.000 0.000 0.335 266 Y C 0.384 176.350 175.900 0.110 0.000 1.046 266 Y CA -0.719 57.440 58.100 0.099 0.000 1.198 266 Y CB 1.430 39.958 38.460 0.114 0.000 1.182 266 Y HN 0.545 nan 8.280 nan 0.000 0.502 267 L N 6.272 127.684 121.223 0.315 0.000 2.334 267 L HA 0.323 4.663 4.340 0.000 0.000 0.286 267 L C -0.301 176.682 176.870 0.189 0.000 1.108 267 L CA -0.202 54.779 54.840 0.235 0.000 0.875 267 L CB -0.106 42.113 42.059 0.268 0.000 1.246 267 L HN 0.715 nan 8.230 nan 0.000 0.439 268 I N 4.711 125.382 120.570 0.167 0.000 2.571 268 I HA 0.055 4.225 4.170 0.000 0.000 0.282 268 I C 0.679 176.803 176.117 0.011 0.000 1.085 268 I CA -0.019 61.318 61.300 0.062 0.000 1.677 268 I CB -0.312 37.728 38.000 0.067 0.000 1.460 268 I HN 0.683 nan 8.210 nan 0.000 0.693 269 Q N 2.584 122.425 119.800 0.068 0.000 2.247 269 Q HA 0.100 4.440 4.340 0.000 0.000 0.288 269 Q C -0.834 175.186 176.000 0.032 0.000 1.079 269 Q CA 0.235 56.110 55.803 0.120 0.000 0.932 269 Q CB 0.504 29.314 28.738 0.121 0.000 1.133 269 Q HN 0.335 nan 8.270 nan 0.000 0.377 270 F N 2.266 122.260 119.950 0.074 0.000 2.380 270 F HA 0.217 4.744 4.527 0.000 0.000 0.319 270 F C 0.234 176.049 175.800 0.025 0.000 1.113 270 F CA -0.424 57.594 58.000 0.031 0.000 1.056 270 F CB 0.910 39.902 39.000 -0.014 0.000 1.289 270 F HN 0.533 nan 8.300 nan 0.000 0.515 271 D N -0.045 120.498 120.400 0.238 0.000 2.210 271 D HA 0.201 4.842 4.640 0.000 0.000 0.249 271 D C 1.047 177.409 176.300 0.104 0.000 1.062 271 D CA -0.530 53.535 54.000 0.110 0.000 0.891 271 D CB 0.894 41.705 40.800 0.017 0.000 1.186 271 D HN 0.402 nan 8.370 nan 0.000 0.432 272 R N 1.215 121.757 120.500 0.070 0.000 2.185 272 R HA -0.247 4.093 4.340 0.000 0.000 0.247 272 R C 1.157 177.475 176.300 0.030 0.000 1.159 272 R CA 1.442 57.572 56.100 0.050 0.000 0.988 272 R CB 0.091 30.414 30.300 0.038 0.000 0.871 272 R HN 0.421 nan 8.270 nan 0.000 0.458 273 Q N 0.038 119.850 119.800 0.019 0.000 2.096 273 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 273 Q C 2.236 178.237 176.000 0.001 0.000 0.982 273 Q CA 1.665 57.467 55.803 -0.003 0.000 0.850 273 Q CB -0.231 28.490 28.738 -0.027 0.000 0.901 273 Q HN 0.328 nan 8.270 nan 0.000 0.422 274 V N 1.207 121.138 119.914 0.029 0.000 2.453 274 V HA -0.192 3.928 4.120 0.000 0.000 0.247 274 V C 2.377 178.460 176.094 -0.017 0.000 1.048 274 V CA 1.151 63.471 62.300 0.034 0.000 1.049 274 V CB -0.750 31.119 31.823 0.078 0.000 0.672 274 V HN 0.251 nan 8.190 nan 0.000 0.457 275 L N 0.119 121.336 121.223 -0.009 0.000 2.012 275 L HA -0.217 4.123 4.340 0.000 0.000 0.210 275 L C 2.278 179.152 176.870 0.006 0.000 1.073 275 L CA 2.106 56.942 54.840 -0.008 0.000 0.748 275 L CB -0.361 41.713 42.059 0.026 0.000 0.891 275 L HN 0.312 nan 8.230 nan 0.000 0.431 276 D N -0.404 120.002 120.400 0.010 0.000 2.123 276 D HA -0.138 4.503 4.640 0.000 0.000 0.200 276 D C 2.323 178.629 176.300 0.009 0.000 0.976 276 D CA 1.040 55.047 54.000 0.011 0.000 0.831 276 D CB -0.070 40.734 40.800 0.007 0.000 0.974 276 D HN 0.276 nan 8.370 nan 0.000 0.469 277 R N 0.277 120.778 120.500 0.002 0.000 2.091 277 R HA -0.140 4.200 4.340 0.000 0.000 0.238 277 R C 2.100 178.410 176.300 0.016 0.000 1.136 277 R CA 1.191 57.291 56.100 -0.000 0.000 0.959 277 R CB -0.113 30.180 30.300 -0.011 0.000 0.856 277 R HN 0.144 nan 8.270 nan 0.000 0.437 278 E N -0.002 120.209 120.200 0.020 0.000 2.107 278 E HA -0.088 4.262 4.350 0.000 0.000 0.191 278 E C 1.953 178.586 176.600 0.055 0.000 0.982 278 E CA 1.422 57.839 56.400 0.029 0.000 0.809 278 E CB -0.344 29.353 29.700 -0.005 0.000 0.756 278 E HN 0.344 nan 8.360 nan 0.000 0.459 279 G N 0.751 109.580 108.800 0.047 0.000 2.442 279 G HA2 -0.225 3.735 3.960 0.000 0.000 0.219 279 G HA3 -0.225 3.735 3.960 0.000 0.000 0.219 279 G C 1.500 176.453 174.900 0.088 0.000 1.141 279 G CA 0.929 46.070 45.100 0.068 0.000 0.763 279 G HN 0.279 nan 8.290 nan 0.000 0.554 280 L N -0.782 120.474 121.223 0.054 0.000 2.109 280 L HA 0.103 4.443 4.340 0.000 0.000 0.207 280 L C 1.292 178.175 176.870 0.022 0.000 1.086 280 L CA 0.792 55.656 54.840 0.040 0.000 0.760 280 L CB -0.079 41.988 42.059 0.014 0.000 0.910 280 L HN 0.109 nan 8.230 nan 0.000 0.437 281 R N 0.316 120.822 120.500 0.010 0.000 2.564 281 R HA 0.227 4.567 4.340 0.000 0.000 0.282 281 R C -0.405 175.869 176.300 -0.044 0.000 1.573 281 R CA -0.446 55.616 56.100 -0.063 0.000 1.588 281 R CB 0.411 30.675 30.300 -0.060 0.000 1.154 281 R HN -0.028 nan 8.270 nan 0.000 0.606 282 F N 0.000 119.950 119.950 -0.000 0.000 2.286 282 F HA 0.000 4.527 4.527 0.000 0.000 0.279 282 F CA 0.000 58.000 58.000 0.000 0.000 1.383 282 F CB 0.000 39.001 39.000 0.001 0.000 1.145 282 F HN 0.000 nan 8.300 nan 0.000 0.574