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_T 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 0.046 0.000 1.003 55 Q CA 0.000 55.833 55.803 0.049 0.000 1.022 55 Q CB 0.000 28.762 28.738 0.039 0.000 1.108 56 E N -0.845 119.375 120.200 0.033 0.000 2.442 56 E HA 0.902 5.252 4.350 0.000 0.000 0.261 56 E C -1.461 175.148 176.600 0.015 0.000 0.935 56 E CA -0.837 55.576 56.400 0.021 0.000 0.856 56 E CB 2.041 31.754 29.700 0.022 0.000 1.571 56 E HN 0.550 nan 8.360 nan 0.000 0.431 57 A N 0.427 123.251 122.820 0.006 0.000 2.567 57 A HA 0.608 4.928 4.320 0.000 0.000 0.289 57 A C -1.120 176.469 177.584 0.007 0.000 1.177 57 A CA -0.540 51.502 52.037 0.009 0.000 0.694 57 A CB 1.301 20.305 19.000 0.006 0.000 1.292 57 A HN 0.512 nan 8.150 nan 0.000 0.425 58 S N 0.151 115.861 115.700 0.017 0.000 2.505 58 S HA 0.301 4.771 4.470 0.000 0.000 0.276 58 S C 0.949 175.554 174.600 0.010 0.000 1.274 58 S CA -0.096 58.115 58.200 0.019 0.000 1.053 58 S CB 0.634 63.856 63.200 0.037 0.000 0.919 58 S HN 1.771 nan 8.310 nan 0.000 0.490 59 L N 4.137 125.359 121.223 -0.001 0.000 2.189 59 L HA -0.054 4.286 4.340 0.000 0.000 0.214 59 L C 2.388 179.258 176.870 -0.001 0.000 1.097 59 L CA 2.281 57.110 54.840 -0.018 0.000 0.764 59 L CB -1.461 40.590 42.059 -0.014 0.000 0.900 59 L HN 0.930 nan 8.230 nan 0.000 0.436 60 S N -0.770 114.934 115.700 0.006 0.000 2.356 60 S HA -0.151 4.319 4.470 0.000 0.000 0.223 60 S C 2.150 176.756 174.600 0.010 0.000 1.032 60 S CA 1.247 59.413 58.200 -0.056 0.000 1.005 60 S CB -0.449 62.731 63.200 -0.033 0.000 0.867 60 S HN 0.723 nan 8.310 nan 0.000 0.449 61 A N 1.246 124.131 122.820 0.110 0.000 1.877 61 A HA -0.051 4.269 4.320 0.000 0.000 0.216 61 A C 2.219 179.898 177.584 0.157 0.000 1.186 61 A CA 1.952 54.103 52.037 0.191 0.000 0.620 61 A CB -0.794 18.278 19.000 0.121 0.000 0.822 61 A HN 0.655 nan 8.150 nan 0.000 0.443 62 M N 0.256 119.894 119.600 0.063 0.000 2.117 62 M HA -0.034 4.446 4.480 0.000 0.000 0.262 62 M C 2.085 178.418 176.300 0.055 0.000 1.065 62 M CA 1.927 57.238 55.300 0.018 0.000 1.114 62 M CB -0.419 32.140 32.600 -0.068 0.000 1.361 62 M HN 0.346 nan 8.290 nan 0.000 0.408 63 A N -0.577 122.269 122.820 0.043 0.000 1.933 63 A HA -0.122 4.198 4.320 0.000 0.000 0.218 63 A C 2.136 179.839 177.584 0.198 0.000 1.175 63 A CA 1.647 53.736 52.037 0.087 0.000 0.628 63 A CB -1.295 17.778 19.000 0.122 0.000 0.814 63 A HN 0.640 nan 8.150 nan 0.000 0.444 64 F N -0.702 119.338 119.950 0.150 0.000 2.128 64 F HA -0.088 4.439 4.527 -0.000 0.000 0.295 64 F C 2.276 178.111 175.800 0.058 0.000 1.100 64 F CA 0.802 58.858 58.000 0.093 0.000 1.260 64 F CB -0.033 39.003 39.000 0.060 0.000 1.009 64 F HN 0.174 nan 8.300 nan 0.000 0.476 65 L N -0.628 120.755 121.223 0.266 0.000 2.017 65 L HA -0.278 4.062 4.340 0.000 0.000 0.208 65 L C 2.465 179.407 176.870 0.121 0.000 1.073 65 L CA 1.533 56.458 54.840 0.142 0.000 0.745 65 L CB -0.529 41.590 42.059 0.100 0.000 0.894 65 L HN 0.161 nan 8.230 nan 0.000 0.432 66 F N 1.508 121.426 119.950 -0.054 0.000 2.102 66 F HA -0.316 4.211 4.527 -0.000 0.000 0.298 66 F C 2.560 178.305 175.800 -0.093 0.000 1.105 66 F CA 2.131 60.035 58.000 -0.160 0.000 1.239 66 F CB -0.570 38.310 39.000 -0.201 0.000 0.991 66 F HN 0.325 nan 8.300 nan 0.000 0.474 67 Q N 0.382 120.137 119.800 -0.076 0.000 2.124 67 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 67 Q C 1.857 177.781 176.000 -0.127 0.000 0.977 67 Q CA 2.015 57.726 55.803 -0.154 0.000 0.850 67 Q CB -1.006 27.786 28.738 0.090 0.000 0.901 67 Q HN 0.490 nan 8.270 nan 0.000 0.429 68 E N 0.470 120.643 120.200 -0.045 0.000 2.107 68 E HA -0.126 4.224 4.350 0.000 0.000 0.191 68 E C 1.963 178.493 176.600 -0.117 0.000 0.982 68 E CA 1.435 57.800 56.400 -0.059 0.000 0.809 68 E CB -0.369 29.315 29.700 -0.027 0.000 0.756 68 E HN 0.521 nan 8.360 nan 0.000 0.459 69 M N -0.067 119.443 119.600 -0.150 0.000 2.080 69 M HA -0.144 4.336 4.480 0.000 0.000 0.260 69 M C 1.883 177.996 176.300 -0.312 0.000 1.068 69 M CA 1.668 56.841 55.300 -0.212 0.000 1.109 69 M CB -0.128 32.340 32.600 -0.219 0.000 1.342 69 M HN 0.206 nan 8.290 nan 0.000 0.405 70 I N -1.010 119.326 120.570 -0.391 0.000 2.315 70 I HA -0.235 3.935 4.170 0.000 0.000 0.248 70 I C 2.571 178.544 176.117 -0.241 0.000 1.117 70 I CA 1.027 62.096 61.300 -0.384 0.000 1.404 70 I CB -0.631 37.123 38.000 -0.410 0.000 1.071 70 I HN 0.374 nan 8.210 nan 0.000 0.419 71 S N 0.263 115.877 115.700 -0.144 0.000 2.356 71 S HA -0.203 4.267 4.470 0.000 0.000 0.223 71 S C 2.055 176.596 174.600 -0.098 0.000 1.032 71 S CA 1.399 59.557 58.200 -0.069 0.000 1.005 71 S CB -0.079 63.080 63.200 -0.068 0.000 0.867 71 S HN 0.389 nan 8.310 nan 0.000 0.449 72 Q N 0.102 119.824 119.800 -0.129 0.000 2.050 72 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 72 Q C 2.173 178.078 176.000 -0.157 0.000 0.980 72 Q CA 0.937 56.672 55.803 -0.114 0.000 0.840 72 Q CB -0.415 28.268 28.738 -0.092 0.000 0.898 72 Q HN 0.413 nan 8.270 nan 0.000 0.424 73 L N 0.558 121.622 121.223 -0.265 0.000 2.079 73 L HA -0.207 4.133 4.340 0.000 0.000 0.210 73 L C 2.272 178.849 176.870 -0.487 0.000 1.081 73 L CA 1.791 56.413 54.840 -0.362 0.000 0.752 73 L CB -1.200 40.572 42.059 -0.478 0.000 0.896 73 L HN 0.362 nan 8.230 nan 0.000 0.433 74 H N -0.027 118.721 119.070 -0.537 0.000 2.387 74 H HA -0.146 4.410 4.556 0.000 0.000 0.299 74 H C 2.287 177.456 175.328 -0.265 0.000 1.090 74 H CA 1.709 57.451 56.048 -0.510 0.000 1.332 74 H CB 0.123 29.639 29.762 -0.411 0.000 1.386 74 H HN 0.430 nan 8.280 nan 0.000 0.516 75 R N 0.366 120.824 120.500 -0.070 0.000 2.090 75 R HA -0.066 4.274 4.340 0.000 0.000 0.228 75 R C 1.821 178.095 176.300 -0.043 0.000 1.110 75 R CA 1.634 57.705 56.100 -0.049 0.000 0.973 75 R CB -0.454 29.819 30.300 -0.045 0.000 0.869 75 R HN 0.009 nan 8.270 nan 0.000 0.440 76 T N 1.351 115.873 114.554 -0.054 0.000 2.612 76 T HA -0.046 4.304 4.350 0.000 0.000 0.259 76 T C 0.917 175.608 174.700 -0.015 0.000 1.065 76 T CA 1.251 63.335 62.100 -0.026 0.000 1.167 76 T CB -0.301 68.558 68.868 -0.015 0.000 0.863 76 T HN 0.354 nan 8.240 nan 0.000 0.407 77 C N 3.302 122.588 119.300 -0.023 0.000 2.648 77 C HA 0.203 4.663 4.460 0.000 0.000 0.415 77 C C 1.930 176.938 174.990 0.030 0.000 1.366 77 C CA -0.805 58.223 59.018 0.016 0.000 1.756 77 C CB -0.282 27.485 27.740 0.044 0.000 2.549 77 C HN 0.556 nan 8.230 nan 0.000 0.597 78 K N 1.622 122.048 120.400 0.043 0.000 2.021 78 K HA -0.039 4.281 4.320 0.000 0.000 0.205 78 K C 0.716 177.359 176.600 0.072 0.000 1.047 78 K CA 0.979 57.294 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 0.479 115.083 114.554 0.083 0.000 2.909 79 T HA 0.277 4.627 4.350 0.000 0.000 0.289 79 T C 0.819 175.610 174.700 0.151 0.000 1.005 79 T CA -0.099 62.060 62.100 0.100 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 2.719 125.636 122.820 0.162 0.000 1.940 80 A HA 0.038 4.358 4.320 0.000 0.000 0.219 80 A C 2.426 180.114 177.584 0.173 0.000 1.176 80 A CA 1.882 54.050 52.037 0.219 0.000 0.631 80 A CB -1.304 17.799 19.000 0.172 0.000 0.814 80 A HN 0.935 nan 8.150 nan 0.000 0.446 81 G N -0.075 108.798 108.800 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 1.157 176.107 174.900 0.084 0.000 1.168 81 G CA 1.169 46.323 45.100 0.089 0.000 0.771 81 G HN 0.493 nan 8.290 nan 0.000 0.551 82 D N 0.061 120.525 120.400 0.106 0.000 2.144 82 D HA -0.105 4.535 4.640 0.000 0.000 0.199 82 D C 2.013 178.414 176.300 0.169 0.000 0.984 82 D CA 0.572 54.636 54.000 0.106 0.000 0.834 82 D CB -0.291 40.566 40.800 0.096 0.000 0.955 82 D HN 0.284 nan 8.370 nan 0.000 0.465 83 F N 2.349 122.308 119.950 0.015 0.000 2.102 83 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 83 F C 2.007 177.815 175.800 0.013 0.000 1.105 83 F CA 1.288 59.278 58.000 -0.017 0.000 1.239 83 F CB -0.528 38.436 39.000 -0.060 0.000 0.991 83 F HN -0.096 nan 8.300 nan 0.000 0.474 84 E N -0.289 119.803 120.200 -0.179 0.000 2.051 84 E HA -0.194 4.156 4.350 0.000 0.000 0.192 84 E C 2.163 178.633 176.600 -0.216 0.000 0.991 84 E CA 2.190 58.447 56.400 -0.239 0.000 0.799 84 E CB -0.447 29.295 29.700 0.070 0.000 0.748 84 E HN 0.557 nan 8.360 nan 0.000 0.449 85 T N -0.196 114.281 114.554 -0.128 0.000 2.857 85 T HA -0.111 4.239 4.350 0.000 0.000 0.266 85 T C 1.872 176.554 174.700 -0.031 0.000 1.048 85 T CA 1.049 63.072 62.100 -0.129 0.000 1.139 85 T CB -0.054 68.771 68.868 -0.072 0.000 0.874 85 T HN -0.016 nan 8.240 nan 0.000 0.455 86 K N 0.292 120.731 120.400 0.065 0.000 2.062 86 K HA 0.034 4.354 4.320 0.000 0.000 0.205 86 K C 2.249 179.011 176.600 0.270 0.000 1.051 86 K CA 0.912 57.296 56.287 0.163 0.000 0.941 86 K CB -0.298 32.325 32.500 0.205 0.000 0.719 86 K HN 0.264 nan 8.250 nan 0.000 0.440 87 L N 1.279 122.638 121.223 0.226 0.000 2.083 87 L HA -0.152 4.188 4.340 0.000 0.000 0.209 87 L C 2.201 179.245 176.870 0.290 0.000 1.083 87 L CA 2.275 57.274 54.840 0.265 0.000 0.752 87 L CB -0.897 41.287 42.059 0.209 0.000 0.899 87 L HN 0.275 nan 8.230 nan 0.000 0.433 88 S N -1.474 114.278 115.700 0.086 0.000 2.368 88 S HA -0.221 4.249 4.470 0.000 0.000 0.225 88 S C 1.815 176.443 174.600 0.046 0.000 1.030 88 S CA 1.302 59.489 58.200 -0.021 0.000 0.999 88 S CB -0.821 62.247 63.200 -0.220 0.000 0.844 88 S HN 0.560 nan 8.310 nan 0.000 0.459 89 D N 0.162 120.607 120.400 0.076 0.000 2.144 89 D HA -0.083 4.557 4.640 0.000 0.000 0.199 89 D C 1.672 178.044 176.300 0.121 0.000 0.984 89 D CA 1.226 55.254 54.000 0.048 0.000 0.834 89 D CB -0.379 40.417 40.800 -0.006 0.000 0.955 89 D HN 0.525 nan 8.370 nan 0.000 0.465 90 Y N 1.152 121.513 120.300 0.103 0.000 2.165 90 Y HA -0.146 4.404 4.550 0.000 0.000 0.286 90 Y C 2.616 178.623 175.900 0.178 0.000 1.155 90 Y CA 1.702 59.913 58.100 0.184 0.000 1.164 90 Y CB -0.465 38.176 38.460 0.302 0.000 0.978 90 Y HN -0.008 nan 8.280 nan 0.000 0.513 91 G N -2.239 106.688 108.800 0.213 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 1.359 176.180 174.900 -0.133 0.000 1.154 91 G CA 1.001 45.931 45.100 -0.282 0.000 0.784 91 G HN 0.505 nan 8.290 nan 0.000 0.538 92 H N 0.537 119.527 119.070 -0.134 0.000 2.319 92 H HA -0.056 4.500 4.556 0.000 0.000 0.299 92 H C 2.613 177.886 175.328 -0.092 0.000 1.092 92 H CA 1.458 57.421 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 0.398 119.168 118.700 0.118 0.000 2.149 93 N HA -0.146 4.594 4.740 0.000 0.000 0.188 93 N C 1.979 177.524 175.510 0.058 0.000 1.019 93 N CA 1.259 54.346 53.050 0.062 0.000 0.857 93 N CB -0.123 38.361 38.487 -0.006 0.000 0.997 93 N HN 0.471 nan 8.380 nan 0.000 0.426 94 I N 0.427 121.026 120.570 0.048 0.000 2.252 94 I HA -0.154 4.016 4.170 0.000 0.000 0.245 94 I C 2.368 178.502 176.117 0.029 0.000 1.102 94 I CA 1.057 62.377 61.300 0.034 0.000 1.385 94 I CB -0.513 37.491 38.000 0.007 0.000 1.064 94 I HN 0.133 nan 8.210 nan 0.000 0.414 95 G N 1.233 110.033 108.800 -0.000 0.000 2.418 95 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 95 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 95 G C 1.669 176.624 174.900 0.092 0.000 1.158 95 G CA 0.643 45.773 45.100 0.051 0.000 0.771 95 G HN 0.324 nan 8.290 nan 0.000 0.545 96 I N 0.261 120.871 120.570 0.068 0.000 2.264 96 I HA -0.158 4.012 4.170 0.000 0.000 0.248 96 I C 2.927 179.064 176.117 0.032 0.000 1.111 96 I CA 0.750 62.082 61.300 0.053 0.000 1.382 96 I CB -0.154 37.904 38.000 0.095 0.000 1.060 96 I HN 0.011 nan 8.210 nan 0.000 0.418 97 R N 0.774 121.308 120.500 0.056 0.000 2.105 97 R HA -0.106 4.234 4.340 0.000 0.000 0.239 97 R C 2.236 178.587 176.300 0.086 0.000 1.135 97 R CA 1.256 57.391 56.100 0.058 0.000 0.967 97 R CB -0.861 29.475 30.300 0.059 0.000 0.861 97 R HN 0.428 nan 8.270 nan 0.000 0.442 98 L N 0.412 121.720 121.223 0.142 0.000 2.012 98 L HA -0.208 4.132 4.340 0.000 0.000 0.210 98 L C 2.256 179.232 176.870 0.176 0.000 1.073 98 L CA 1.123 56.104 54.840 0.235 0.000 0.748 98 L CB -0.677 41.633 42.059 0.417 0.000 0.891 98 L HN 0.077 nan 8.230 nan 0.000 0.431 99 L N -0.264 120.965 121.223 0.010 0.000 2.083 99 L HA -0.194 4.146 4.340 0.000 0.000 0.209 99 L C 2.478 179.329 176.870 -0.032 0.000 1.083 99 L CA 1.535 56.306 54.840 -0.115 0.000 0.752 99 L CB -0.817 41.037 42.059 -0.340 0.000 0.899 99 L HN 0.234 nan 8.230 nan 0.000 0.433 100 E N 0.078 120.271 120.200 -0.010 0.000 2.118 100 E HA -0.205 4.145 4.350 0.000 0.000 0.195 100 E C 2.247 178.863 176.600 0.027 0.000 0.992 100 E CA 0.877 57.280 56.400 0.006 0.000 0.804 100 E CB -0.100 29.608 29.700 0.014 0.000 0.741 100 E HN 0.471 nan 8.360 nan 0.000 0.458 101 L N 1.071 122.328 121.223 0.056 0.000 2.079 101 L HA -0.099 4.241 4.340 0.000 0.000 0.210 101 L C 1.596 178.493 176.870 0.046 0.000 1.081 101 L CA 0.114 54.995 54.840 0.067 0.000 0.752 101 L CB -0.802 41.325 42.059 0.113 0.000 0.896 101 L HN 0.300 nan 8.230 nan 0.000 0.433 102 L N 1.720 122.965 121.223 0.038 0.000 2.742 102 L HA -0.153 4.187 4.340 0.000 0.000 0.297 102 L C 0.157 177.034 176.870 0.012 0.000 1.238 102 L CA 0.650 55.501 54.840 0.018 0.000 0.895 102 L CB 0.118 42.178 42.059 0.001 0.000 1.166 102 L HN 0.354 nan 8.230 nan 0.000 0.494 166 I N 0.750 121.434 120.570 0.189 0.000 3.850 166 I HA 0.120 4.290 4.170 0.000 0.000 0.333 166 I C 0.082 176.226 176.117 0.044 0.000 1.511 166 I CA 0.214 61.575 61.300 0.101 0.000 1.199 166 I CB 0.056 38.104 38.000 0.079 0.000 1.217 166 I HN -0.011 nan 8.210 nan 0.000 0.423 167 T N 3.158 117.724 114.554 0.021 0.000 3.333 167 T HA 0.008 4.358 4.350 0.000 0.000 0.240 167 T C 1.065 175.713 174.700 -0.087 0.000 0.961 167 T CA 0.132 62.201 62.100 -0.052 0.000 1.215 167 T CB -0.455 68.331 68.868 -0.137 0.000 1.031 167 T HN 0.151 nan 8.240 nan 0.000 0.709 168 K N 3.877 124.251 120.400 -0.043 0.000 3.233 168 K HA 0.052 4.372 4.320 0.000 0.000 0.283 168 K C 1.746 178.318 176.600 -0.048 0.000 1.209 168 K CA -0.132 56.129 56.287 -0.042 0.000 1.197 168 K CB -0.471 32.018 32.500 -0.019 0.000 1.431 168 K HN 0.772 nan 8.250 nan 0.000 0.326 169 M N -1.387 118.167 119.600 -0.077 0.000 2.699 169 M HA -0.114 4.367 4.480 0.000 0.000 0.253 169 M C 0.718 177.000 176.300 -0.030 0.000 1.062 169 M CA 0.873 56.138 55.300 -0.059 0.000 1.050 169 M CB -0.764 31.778 32.600 -0.097 0.000 1.380 169 M HN -0.005 nan 8.290 nan 0.000 0.520 170 R N 2.703 123.182 120.500 -0.036 0.000 4.662 170 R HA -0.150 4.190 4.340 0.000 0.000 0.189 170 R C 0.242 176.530 176.300 -0.020 0.000 0.345 170 R CA 0.961 57.044 56.100 -0.028 0.000 0.933 170 R CB -0.284 30.002 30.300 -0.025 0.000 0.923 170 R HN 0.615 nan 8.270 nan 0.000 0.272 171 R N 0.106 120.597 120.500 -0.016 0.000 4.044 171 R HA -0.328 4.012 4.340 0.000 0.000 0.403 171 R C -0.101 176.193 176.300 -0.012 0.000 1.092 171 R CA 2.222 58.309 56.100 -0.020 0.000 1.605 171 R CB -1.239 29.038 30.300 -0.040 0.000 2.208 171 R HN 0.724 nan 8.270 nan 0.000 0.553 172 R N 2.874 123.371 120.500 -0.005 0.000 2.449 172 R HA 0.106 4.446 4.340 0.000 0.000 0.296 172 R C -0.613 175.702 176.300 0.025 0.000 1.047 172 R CA -0.305 55.794 56.100 -0.002 0.000 1.018 172 R CB 0.258 30.553 30.300 -0.007 0.000 0.962 172 R HN -0.088 nan 8.270 nan 0.000 0.428 173 D N 3.851 124.267 120.400 0.027 0.000 2.525 173 D HA 0.025 4.665 4.640 0.000 0.000 0.235 173 D C 0.034 176.375 176.300 0.068 0.000 1.137 173 D CA 0.652 54.694 54.000 0.070 0.000 0.868 173 D CB 0.637 41.460 40.800 0.038 0.000 1.180 173 D HN 0.411 nan 8.370 nan 0.000 0.465 174 L N 1.342 122.631 121.223 0.110 0.000 2.455 174 L HA 0.289 4.628 4.340 0.000 0.000 0.264 174 L C 0.511 177.396 176.870 0.025 0.000 0.968 174 L CA -1.076 53.789 54.840 0.041 0.000 0.827 174 L CB 2.411 44.472 42.059 0.003 0.000 1.317 174 L HN 0.228 nan 8.230 nan 0.000 0.407 175 K N 1.407 121.805 120.400 -0.003 0.000 2.393 175 K HA -0.014 4.306 4.320 0.000 0.000 0.264 175 K C 1.146 177.668 176.600 -0.130 0.000 0.979 175 K CA -0.053 56.217 56.287 -0.027 0.000 0.893 175 K CB 0.649 33.146 32.500 -0.004 0.000 0.967 175 K HN 0.614 nan 8.250 nan 0.000 0.521 176 I N 2.360 122.823 120.570 -0.179 0.000 2.142 176 I HA -0.250 3.920 4.170 0.000 0.000 0.240 176 I C 1.895 177.873 176.117 -0.232 0.000 1.078 176 I CA 1.652 62.745 61.300 -0.344 0.000 1.343 176 I CB -0.465 37.255 38.000 -0.466 0.000 1.046 176 I HN 0.736 nan 8.210 nan 0.000 0.405 177 L N 0.688 121.857 121.223 -0.090 0.000 2.079 177 L HA -0.265 4.075 4.340 0.000 0.000 0.210 177 L C 2.119 178.997 176.870 0.013 0.000 1.081 177 L CA 1.761 56.612 54.840 0.019 0.000 0.752 177 L CB -0.601 41.506 42.059 0.079 0.000 0.896 177 L HN 0.243 nan 8.230 nan 0.000 0.433 178 D N -0.438 119.952 120.400 -0.017 0.000 2.123 178 D HA -0.220 4.420 4.640 0.000 0.000 0.196 178 D C 1.949 178.258 176.300 0.015 0.000 0.992 178 D CA 1.106 55.106 54.000 0.001 0.000 0.833 178 D CB 0.021 40.809 40.800 -0.019 0.000 0.954 178 D HN 0.177 nan 8.370 nan 0.000 0.455 179 I N -0.198 120.339 120.570 -0.055 0.000 2.233 179 I HA -0.148 4.022 4.170 0.000 0.000 0.243 179 I C 1.771 177.956 176.117 0.114 0.000 1.093 179 I CA 0.907 62.204 61.300 -0.004 0.000 1.380 179 I CB -0.178 37.721 38.000 -0.167 0.000 1.067 179 I HN -0.035 nan 8.210 nan 0.000 0.413 180 L N 0.140 121.399 121.223 0.059 0.000 2.046 180 L HA -0.235 4.105 4.340 0.000 0.000 0.208 180 L C 2.561 179.508 176.870 0.128 0.000 1.077 180 L CA 1.868 56.782 54.840 0.122 0.000 0.747 180 L CB -0.943 41.200 42.059 0.140 0.000 0.896 180 L HN 0.373 nan 8.230 nan 0.000 0.432 181 Q N -1.909 117.946 119.800 0.091 0.000 2.119 181 Q HA -0.224 4.116 4.340 0.000 0.000 0.201 181 Q C 2.228 178.107 176.000 -0.202 0.000 0.972 181 Q CA 1.509 57.296 55.803 -0.026 0.000 0.847 181 Q CB -0.141 28.604 28.738 0.012 0.000 0.903 181 Q HN 0.505 nan 8.270 nan 0.000 0.433 182 F N 0.471 120.317 119.950 -0.174 0.000 2.113 182 F HA -0.173 4.354 4.527 0.000 0.000 0.297 182 F C 1.740 177.419 175.800 -0.201 0.000 1.103 182 F CA 1.219 59.099 58.000 -0.199 0.000 1.248 182 F CB -0.156 38.772 39.000 -0.120 0.000 0.999 182 F HN -0.017 nan 8.300 nan 0.000 0.475 183 I N 0.910 121.471 120.570 -0.016 0.000 2.179 183 I HA -0.359 3.811 4.170 0.000 0.000 0.242 183 I C 2.842 178.896 176.117 -0.105 0.000 1.088 183 I CA 1.881 63.107 61.300 -0.125 0.000 1.357 183 I CB -0.899 37.110 38.000 0.015 0.000 1.051 183 I HN 0.426 nan 8.210 nan 0.000 0.409 184 H N 0.076 119.068 119.070 -0.130 0.000 2.333 184 H HA -0.054 4.502 4.556 0.000 0.000 0.302 184 H C 2.147 177.291 175.328 -0.307 0.000 1.075 184 H CA 1.544 57.423 56.048 -0.282 0.000 1.348 184 H CB -0.613 28.938 29.762 -0.350 0.000 1.393 184 H HN 0.277 nan 8.280 nan 0.000 0.509 185 G N 0.459 108.772 108.800 -0.812 0.000 2.394 185 G HA2 -0.207 3.753 3.960 0.000 0.000 0.214 185 G HA3 -0.207 3.753 3.960 0.000 0.000 0.214 185 G C 1.658 176.343 174.900 -0.358 0.000 1.176 185 G CA 1.228 46.034 45.100 -0.490 0.000 0.786 185 G HN 0.487 nan 8.290 nan 0.000 0.533 186 T N 1.131 115.329 114.554 -0.593 0.000 2.770 186 T HA 0.021 4.371 4.350 0.000 0.000 0.263 186 T C 2.418 176.908 174.700 -0.350 0.000 1.039 186 T CA 0.745 62.454 62.100 -0.651 0.000 1.142 186 T CB -0.168 67.905 68.868 -1.325 0.000 0.868 186 T HN 0.082 nan 8.240 nan 0.000 0.435 187 L N -0.901 120.131 121.223 -0.319 0.000 2.044 187 L HA -0.009 4.331 4.340 0.000 0.000 0.205 187 L C 2.416 179.334 176.870 0.080 0.000 1.075 187 L CA 1.289 56.098 54.840 -0.052 0.000 0.747 187 L CB -0.345 41.629 42.059 -0.141 0.000 0.903 187 L HN 0.323 nan 8.230 nan 0.000 0.435 188 W N -0.540 120.682 121.300 -0.131 0.000 2.335 188 W HA -0.173 4.487 4.660 -0.000 0.000 0.311 188 W C 2.906 179.468 176.519 0.073 0.000 1.213 188 W CA 1.231 58.529 57.345 -0.078 0.000 1.274 188 W CB -1.104 28.152 29.460 -0.339 0.000 1.148 188 W HN -0.013 nan 8.180 nan 0.000 0.498 189 S N -1.066 114.770 115.700 0.227 0.000 2.382 189 S HA -0.248 4.222 4.470 0.000 0.000 0.228 189 S C 1.599 176.330 174.600 0.218 0.000 1.027 189 S CA 1.483 59.802 58.200 0.198 0.000 0.991 189 S CB -0.707 62.570 63.200 0.128 0.000 0.823 189 S HN 0.320 nan 8.310 nan 0.000 0.469 190 Y N 1.955 122.286 120.300 0.051 0.000 2.220 190 Y HA 0.032 4.582 4.550 0.000 0.000 0.291 190 Y C 1.533 177.461 175.900 0.047 0.000 1.129 190 Y CA 1.017 59.139 58.100 0.037 0.000 1.161 190 Y CB -0.512 37.950 38.460 0.005 0.000 0.997 190 Y HN 0.154 nan 8.280 nan 0.000 0.522 191 L N -1.789 119.372 121.223 -0.104 0.000 2.035 191 L HA -0.059 4.281 4.340 0.000 0.000 0.207 191 L C 2.140 178.958 176.870 -0.086 0.000 1.173 191 L CA 0.607 55.307 54.840 -0.233 0.000 0.852 191 L CB -1.155 40.849 42.059 -0.091 0.000 0.946 191 L HN -0.044 nan 8.230 nan 0.000 0.483 192 F N 0.363 120.209 119.950 -0.173 0.000 2.346 192 F HA -0.161 4.366 4.527 -0.000 0.000 0.301 192 F C 0.961 176.829 175.800 0.114 0.000 1.070 192 F CA 0.909 58.900 58.000 -0.014 0.000 1.407 192 F CB -1.294 37.769 39.000 0.105 0.000 1.072 192 F HN 0.338 nan 8.300 nan 0.000 0.543 193 N N -0.431 118.456 118.700 0.313 0.000 2.862 193 N HA -0.222 4.518 4.740 0.000 0.000 0.248 193 N C -0.744 174.971 175.510 0.342 0.000 1.116 193 N CA 0.895 54.094 53.050 0.249 0.000 0.727 193 N CB -1.411 37.162 38.487 0.144 0.000 1.083 193 N HN 0.664 nan 8.380 nan 0.000 0.555 194 H N -2.173 117.031 119.070 0.223 0.000 3.235 194 H HA 0.317 4.873 4.556 0.000 0.000 0.324 194 H C -0.653 174.783 175.328 0.181 0.000 1.059 194 H CA -0.582 55.578 56.048 0.187 0.000 1.497 194 H CB -0.240 29.642 29.762 0.199 0.000 1.986 194 H HN -0.116 nan 8.280 nan 0.000 0.444 195 V N 2.946 122.853 119.914 -0.012 0.000 2.742 195 V HA -0.148 3.972 4.120 0.000 0.000 0.302 195 V C 1.579 177.459 176.094 -0.356 0.000 1.133 195 V CA 1.364 63.597 62.300 -0.111 0.000 1.284 195 V CB 0.021 31.815 31.823 -0.048 0.000 0.850 195 V HN 0.911 nan 8.190 nan 0.000 0.494 196 S N 2.949 118.379 115.700 -0.450 0.000 2.589 196 S HA -0.076 4.394 4.470 0.000 0.000 0.256 196 S C 1.145 175.411 174.600 -0.557 0.000 1.383 196 S CA 0.499 58.192 58.200 -0.845 0.000 0.983 196 S CB 0.596 63.093 63.200 -1.170 0.000 0.908 196 S HN 1.005 nan 8.310 nan 0.000 0.572 197 D N 0.203 120.223 120.400 -0.634 0.000 2.165 197 D HA 0.033 4.673 4.640 0.000 0.000 0.213 197 D C 0.103 176.127 176.300 -0.459 0.000 0.983 197 D CA 0.883 54.607 54.000 -0.460 0.000 0.881 197 D CB 0.023 40.553 40.800 -0.450 0.000 1.028 197 D HN 0.631 nan 8.370 nan 0.000 0.457 198 D N -0.953 119.115 120.400 -0.553 0.000 2.601 198 D HA 0.364 5.004 4.640 0.000 0.000 0.230 198 D C -1.597 174.312 176.300 -0.651 0.000 1.106 198 D CA -0.742 52.946 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 3.772 124.658 121.223 -0.562 0.000 2.401 199 L HA 0.524 4.864 4.340 0.000 0.000 0.263 199 L C -1.767 175.005 176.870 -0.163 0.000 1.004 199 L CA -0.681 53.944 54.840 -0.359 0.000 0.881 199 L CB 1.205 43.131 42.059 -0.223 0.000 1.219 199 L HN 0.268 nan 8.230 nan 0.000 0.441 200 V N 5.136 124.960 119.914 -0.150 0.000 2.333 200 V HA 0.321 4.441 4.120 0.000 0.000 0.274 200 V C 0.367 176.341 176.094 -0.200 0.000 1.028 200 V CA -0.685 61.526 62.300 -0.147 0.000 0.851 200 V CB 1.322 33.058 31.823 -0.146 0.000 1.000 200 V HN 0.683 nan 8.190 nan 0.000 0.456 201 K N 4.279 124.501 120.400 -0.297 0.000 2.349 201 K HA 0.231 4.551 4.320 0.000 0.000 0.289 201 K C 0.673 177.015 176.600 -0.431 0.000 1.064 201 K CA 0.016 55.908 56.287 -0.659 0.000 0.947 201 K CB 0.570 32.741 32.500 -0.549 0.000 1.007 201 K HN 0.731 nan 8.250 nan 0.000 0.478 202 S N 2.629 118.085 115.700 -0.407 0.000 2.564 202 S HA -0.062 4.408 4.470 0.000 0.000 0.263 202 S C 0.216 174.717 174.600 -0.164 0.000 1.378 202 S CA 0.229 58.310 58.200 -0.199 0.000 0.996 202 S CB 0.348 63.485 63.200 -0.105 0.000 0.881 202 S HN 0.683 nan 8.310 nan 0.000 0.555 203 S N 1.416 117.056 115.700 -0.100 0.000 2.941 203 S HA 0.315 4.785 4.470 0.000 0.000 0.251 203 S C 0.177 174.748 174.600 -0.049 0.000 1.029 203 S CA -0.713 57.440 58.200 -0.077 0.000 1.062 203 S CB 0.299 63.456 63.200 -0.072 0.000 0.977 203 S HN 0.699 nan 8.310 nan 0.000 0.552 204 E N 1.135 121.313 120.200 -0.036 0.000 2.505 204 E HA 0.241 4.591 4.350 0.000 0.000 0.212 204 E C 0.133 176.734 176.600 0.002 0.000 0.825 204 E CA 0.189 56.579 56.400 -0.016 0.000 1.333 204 E CB 1.044 30.736 29.700 -0.015 0.000 1.319 204 E HN 0.222 nan 8.360 nan 0.000 0.658 205 R N 1.848 122.356 120.500 0.014 0.000 2.548 205 R HA 0.103 4.443 4.340 0.000 0.000 0.280 205 R C 0.013 176.353 176.300 0.066 0.000 1.061 205 R CA -0.239 55.887 56.100 0.043 0.000 0.915 205 R CB 1.410 31.745 30.300 0.059 0.000 1.210 205 R HN -0.021 nan 8.270 nan 0.000 0.442 206 D N 1.767 122.210 120.400 0.073 0.000 2.311 206 D HA -0.209 4.431 4.640 0.000 0.000 0.212 206 D C 0.742 177.162 176.300 0.201 0.000 0.972 206 D CA 1.340 55.402 54.000 0.103 0.000 0.887 206 D CB 0.125 40.968 40.800 0.072 0.000 0.915 206 D HN 0.538 nan 8.370 nan 0.000 0.497 207 N N 0.419 119.250 118.700 0.219 0.000 2.414 207 N HA -0.083 4.657 4.740 0.000 0.000 0.177 207 N C 0.415 176.214 175.510 0.482 0.000 1.062 207 N CA -0.051 53.174 53.050 0.291 0.000 0.890 207 N CB -0.272 38.353 38.487 0.231 0.000 1.070 207 N HN 0.200 nan 8.380 nan 0.000 0.454 208 E N -0.197 120.235 120.200 0.387 0.000 2.324 208 E HA 0.164 4.514 4.350 0.000 0.000 0.271 208 E C -1.164 175.731 176.600 0.493 0.000 1.028 208 E CA -0.097 56.529 56.400 0.376 0.000 0.890 208 E CB 0.481 30.294 29.700 0.187 0.000 1.004 208 E HN 0.238 nan 8.360 nan 0.000 0.431 209 Y N 2.535 122.938 120.300 0.172 0.000 2.662 209 Y HA 0.537 5.087 4.550 0.000 0.000 0.335 209 Y C 0.001 175.951 175.900 0.083 0.000 1.066 209 Y CA -1.424 56.755 58.100 0.132 0.000 1.116 209 Y CB 1.798 40.382 38.460 0.208 0.000 1.308 209 Y HN 0.309 nan 8.280 nan 0.000 0.502 210 M N 2.671 122.361 119.600 0.150 0.000 2.371 210 M HA 0.418 4.898 4.480 0.000 0.000 0.287 210 M C -2.026 174.259 176.300 -0.026 0.000 1.149 210 M CA -0.805 54.524 55.300 0.047 0.000 0.929 210 M CB 2.823 35.403 32.600 -0.033 0.000 1.683 210 M HN 0.472 nan 8.290 nan 0.000 0.470 211 I N 3.186 123.710 120.570 -0.077 0.000 2.447 211 I HA 0.579 4.749 4.170 0.000 0.000 0.287 211 I C -1.369 174.485 176.117 -0.438 0.000 1.023 211 I CA -0.764 60.396 61.300 -0.232 0.000 1.083 211 I CB 1.726 39.665 38.000 -0.100 0.000 1.245 211 I HN 0.533 nan 8.210 nan 0.000 0.434 212 V N 6.605 126.199 119.914 -0.534 0.000 2.427 212 V HA 0.554 4.674 4.120 0.000 0.000 0.286 212 V C -0.495 175.173 176.094 -0.710 0.000 1.034 212 V CA -0.510 61.449 62.300 -0.569 0.000 0.893 212 V CB 1.424 32.994 31.823 -0.421 0.000 0.982 212 V HN 0.736 nan 8.190 nan 0.000 0.452 213 D N 2.765 122.757 120.400 -0.680 0.000 2.498 213 D HA 0.392 5.032 4.640 0.000 0.000 0.247 213 D C 0.507 176.556 176.300 -0.418 0.000 1.070 213 D CA -0.518 53.142 54.000 -0.568 0.000 0.842 213 D CB 1.836 42.375 40.800 -0.435 0.000 1.361 213 D HN 0.353 nan 8.370 nan 0.000 0.484 214 N N 1.917 120.336 118.700 -0.468 0.000 2.182 214 N HA 0.030 4.770 4.740 0.000 0.000 0.186 214 N C -0.194 174.836 175.510 -0.800 0.000 1.036 214 N CA 0.940 53.442 53.050 -0.915 0.000 0.850 214 N CB 0.031 37.557 38.487 -1.601 0.000 1.010 214 N HN 0.417 nan 8.380 nan 0.000 0.432 215 F N 0.911 120.883 119.950 0.037 0.000 2.949 215 F HA 0.407 4.934 4.527 0.000 0.000 0.376 215 F C -2.587 173.268 175.800 0.091 0.000 1.205 215 F CA -2.811 55.208 58.000 0.031 0.000 1.155 215 F CB 1.072 40.050 39.000 -0.037 0.000 1.495 215 F HN -0.170 nan 8.300 nan 0.000 0.551 216 P HA -0.030 nan 4.420 nan 0.000 0.257 216 P C 0.743 178.254 177.300 0.351 0.000 1.189 216 P CA 0.400 63.797 63.100 0.494 0.000 0.780 216 P CB 0.817 32.805 31.700 0.480 0.000 0.772 217 T N 2.758 117.545 114.554 0.388 0.000 3.003 217 T HA -0.155 4.195 4.350 0.000 0.000 0.270 217 T C 1.359 176.023 174.700 -0.060 0.000 1.153 217 T CA 0.931 63.097 62.100 0.111 0.000 1.089 217 T CB -0.232 68.722 68.868 0.144 0.000 0.838 217 T HN 0.243 nan 8.240 nan 0.000 0.562 218 L N 0.741 121.960 121.223 -0.007 0.000 2.639 218 L HA 0.233 4.573 4.340 0.000 0.000 0.183 218 L C 1.858 178.673 176.870 -0.092 0.000 1.308 218 L CA 1.196 55.902 54.840 -0.223 0.000 0.875 218 L CB -0.919 40.927 42.059 -0.356 0.000 1.189 218 L HN -0.028 nan 8.230 nan 0.000 0.523 219 T N 1.374 115.990 114.554 0.103 0.000 3.989 219 T HA -0.098 4.252 4.350 0.000 0.000 0.258 219 T C 1.211 175.996 174.700 0.141 0.000 1.089 219 T CA 0.630 62.891 62.100 0.267 0.000 0.968 219 T CB -0.865 68.188 68.868 0.307 0.000 1.114 219 T HN 0.546 nan 8.240 nan 0.000 0.622 220 Q N 0.729 120.501 119.800 -0.047 0.000 2.063 220 Q HA 0.042 4.382 4.340 0.000 0.000 0.194 220 Q C 1.671 177.710 176.000 0.065 0.000 0.974 220 Q CA 0.513 56.286 55.803 -0.051 0.000 0.827 220 Q CB -0.782 27.856 28.738 -0.166 0.000 0.902 220 Q HN 0.539 nan 8.270 nan 0.000 0.462 221 F N 1.490 121.489 119.950 0.081 0.000 2.214 221 F HA -0.157 4.370 4.527 0.000 0.000 0.302 221 F C 0.473 176.310 175.800 0.062 0.000 1.063 221 F CA -0.235 57.794 58.000 0.049 0.000 1.319 221 F CB -0.496 38.513 39.000 0.016 0.000 1.046 221 F HN 0.075 nan 8.300 nan 0.000 0.505 222 I N 1.521 122.237 120.570 0.243 0.000 2.587 222 I HA 0.066 4.236 4.170 0.000 0.000 0.284 222 I C -2.253 173.951 176.117 0.145 0.000 1.134 222 I CA -1.920 59.483 61.300 0.171 0.000 1.410 222 I CB -0.701 37.392 38.000 0.155 0.000 1.392 222 I HN -0.338 nan 8.210 nan 0.000 0.545 223 P HA -0.024 nan 4.420 nan 0.000 0.258 223 P C 1.283 178.634 177.300 0.085 0.000 1.172 223 P CA 0.690 63.846 63.100 0.092 0.000 0.762 223 P CB 0.669 32.409 31.700 0.068 0.000 0.764 224 G N 4.499 113.348 108.800 0.083 0.000 3.129 224 G HA2 -0.408 3.552 3.960 0.000 0.000 0.333 224 G HA3 -0.408 3.552 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 1.083 46.228 45.100 0.074 0.000 1.574 224 G HN 0.508 nan 8.290 nan 0.000 0.870 225 E N 0.724 120.959 120.200 0.058 0.000 2.015 225 E HA -0.073 4.277 4.350 0.000 0.000 0.191 225 E C 1.161 177.794 176.600 0.053 0.000 0.991 225 E CA 0.364 56.794 56.400 0.051 0.000 0.802 225 E CB -0.624 29.103 29.700 0.046 0.000 0.759 225 E HN 0.377 nan 8.360 nan 0.000 0.447 226 N N 1.763 120.504 118.700 0.068 0.000 2.328 226 N HA -0.084 4.656 4.740 0.000 0.000 0.290 226 N C 0.826 176.371 175.510 0.057 0.000 1.355 226 N CA 0.040 53.138 53.050 0.081 0.000 1.009 226 N CB 0.349 38.913 38.487 0.128 0.000 1.426 226 N HN -0.089 nan 8.380 nan 0.000 0.488 227 V N 1.375 121.286 119.914 -0.005 0.000 2.453 227 V HA -0.209 3.911 4.120 0.000 0.000 0.247 227 V C 1.921 177.900 176.094 -0.192 0.000 1.048 227 V CA 1.685 63.929 62.300 -0.093 0.000 1.049 227 V CB -0.540 31.179 31.823 -0.173 0.000 0.672 227 V HN 0.596 nan 8.190 nan 0.000 0.457 228 S N 0.071 115.660 115.700 -0.186 0.000 2.383 228 S HA -0.240 4.230 4.470 0.000 0.000 0.229 228 S C 2.037 176.518 174.600 -0.199 0.000 1.030 228 S CA 1.708 59.733 58.200 -0.291 0.000 1.002 228 S CB -0.919 62.063 63.200 -0.363 0.000 0.829 228 S HN 0.676 nan 8.310 nan 0.000 0.467 229 C N 1.781 121.086 119.300 0.009 0.000 2.413 229 C HA -0.018 4.442 4.460 0.000 0.000 0.277 229 C C 2.725 177.892 174.990 0.294 0.000 1.265 229 C CA 0.730 59.858 59.018 0.182 0.000 1.752 229 C CB -1.334 26.533 27.740 0.211 0.000 1.998 229 C HN 0.529 nan 8.230 nan 0.000 0.489 230 E N 0.163 120.469 120.200 0.177 0.000 2.118 230 E HA -0.165 4.185 4.350 0.000 0.000 0.195 230 E C 1.761 178.443 176.600 0.136 0.000 0.992 230 E CA 1.330 57.838 56.400 0.179 0.000 0.804 230 E CB -0.567 29.196 29.700 0.106 0.000 0.741 230 E HN 0.762 nan 8.360 nan 0.000 0.458 231 Y N -1.148 119.148 120.300 -0.008 0.000 2.207 231 Y HA -0.259 4.291 4.550 0.000 0.000 0.287 231 Y C 2.022 177.891 175.900 -0.052 0.000 1.156 231 Y CA 0.712 58.755 58.100 -0.096 0.000 1.182 231 Y CB -0.176 38.196 38.460 -0.147 0.000 0.979 231 Y HN 0.181 nan 8.280 nan 0.000 0.521 232 F N 0.236 120.262 119.950 0.127 0.000 2.161 232 F HA -0.228 4.299 4.527 0.000 0.000 0.300 232 F C 2.301 178.097 175.800 -0.008 0.000 1.089 232 F CA 1.452 59.504 58.000 0.088 0.000 1.282 232 F CB -0.715 38.415 39.000 0.217 0.000 1.010 232 F HN -0.094 nan 8.300 nan 0.000 0.485 233 V N 0.516 120.398 119.914 -0.053 0.000 2.453 233 V HA -0.237 3.883 4.120 0.000 0.000 0.247 233 V C 2.522 178.402 176.094 -0.357 0.000 1.048 233 V CA 1.806 63.989 62.300 -0.196 0.000 1.049 233 V CB -1.388 30.527 31.823 0.152 0.000 0.672 233 V HN 0.692 nan 8.190 nan 0.000 0.457 234 C N 1.701 120.745 119.300 -0.427 0.000 2.440 234 C HA 0.183 4.643 4.460 0.000 0.000 0.278 234 C C 2.925 177.762 174.990 -0.255 0.000 1.295 234 C CA 0.635 59.384 59.018 -0.449 0.000 1.738 234 C CB -1.864 25.644 27.740 -0.387 0.000 1.987 234 C HN 0.621 nan 8.230 nan 0.000 0.492 235 G N 1.068 109.715 108.800 -0.255 0.000 2.442 235 G HA2 -0.121 3.839 3.960 0.000 0.000 0.219 235 G HA3 -0.121 3.839 3.960 0.000 0.000 0.219 235 G C 1.416 176.136 174.900 -0.299 0.000 1.141 235 G CA 1.264 46.212 45.100 -0.254 0.000 0.763 235 G HN 0.571 nan 8.290 nan 0.000 0.554 236 I N 0.770 121.118 120.570 -0.369 0.000 2.264 236 I HA -0.129 4.041 4.170 0.000 0.000 0.248 236 I C 2.582 178.606 176.117 -0.156 0.000 1.111 236 I CA 0.782 61.907 61.300 -0.292 0.000 1.382 236 I CB -0.148 37.658 38.000 -0.322 0.000 1.060 236 I HN 0.157 nan 8.210 nan 0.000 0.418 237 I N 0.235 120.719 120.570 -0.144 0.000 2.179 237 I HA -0.319 3.851 4.170 0.000 0.000 0.242 237 I C 2.586 178.691 176.117 -0.019 0.000 1.088 237 I CA 1.402 62.679 61.300 -0.038 0.000 1.357 237 I CB -0.405 37.603 38.000 0.014 0.000 1.051 237 I HN 0.199 nan 8.210 nan 0.000 0.409 238 K N 1.128 121.451 120.400 -0.128 0.000 2.063 238 K HA -0.170 4.150 4.320 0.000 0.000 0.208 238 K C 2.099 178.491 176.600 -0.348 0.000 1.048 238 K CA 1.729 57.923 56.287 -0.156 0.000 0.928 238 K CB -0.394 31.979 32.500 -0.211 0.000 0.713 238 K HN 0.377 nan 8.250 nan 0.000 0.442 239 G N 0.273 108.638 108.800 -0.725 0.000 2.408 239 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 239 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 239 G C 1.324 176.138 174.900 -0.144 0.000 1.150 239 G CA 0.468 44.971 45.100 -0.995 0.000 0.776 239 G HN 0.393 nan 8.290 nan 0.000 0.542 240 F N 1.053 120.927 119.950 -0.126 0.000 2.113 240 F HA 0.050 4.577 4.527 0.000 0.000 0.297 240 F C 2.446 178.313 175.800 0.112 0.000 1.103 240 F CA 1.187 59.201 58.000 0.023 0.000 1.248 240 F CB -0.012 39.013 39.000 0.042 0.000 0.999 240 F HN 0.028 nan 8.300 nan 0.000 0.475 241 L N -1.384 120.088 121.223 0.413 0.000 2.109 241 L HA -0.184 4.156 4.340 0.000 0.000 0.207 241 L C 2.339 179.420 176.870 0.351 0.000 1.086 241 L CA 0.937 56.008 54.840 0.384 0.000 0.760 241 L CB -0.880 41.340 42.059 0.268 0.000 0.910 241 L HN 0.093 nan 8.230 nan 0.000 0.437 242 F N 0.940 120.938 119.950 0.080 0.000 2.095 242 F HA -0.248 4.279 4.527 0.000 0.000 0.298 242 F C 2.463 178.309 175.800 0.076 0.000 1.104 242 F CA 2.011 60.072 58.000 0.102 0.000 1.232 242 F CB -0.449 38.648 39.000 0.163 0.000 0.987 242 F HN 0.142 nan 8.300 nan 0.000 0.475 243 N N -0.012 118.829 118.700 0.235 0.000 2.216 243 N HA -0.111 4.629 4.740 0.000 0.000 0.183 243 N C 1.809 177.325 175.510 0.010 0.000 1.017 243 N CA 1.050 54.146 53.050 0.077 0.000 0.861 243 N CB -0.283 38.194 38.487 -0.016 0.000 0.986 243 N HN 0.166 nan 8.380 nan 0.000 0.428 244 A N -0.405 122.438 122.820 0.038 0.000 2.042 244 A HA 0.020 4.340 4.320 0.000 0.000 0.222 244 A C 1.696 179.378 177.584 0.164 0.000 1.167 244 A CA 1.803 53.954 52.037 0.191 0.000 0.649 244 A CB -0.981 18.279 19.000 0.433 0.000 0.809 244 A HN 0.613 nan 8.150 nan 0.000 0.457 245 G N -3.557 105.242 108.800 -0.001 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 -0.127 174.404 174.900 -0.615 0.000 1.000 245 G CA -0.025 44.841 45.100 -0.391 0.000 0.664 245 G HN 0.685 nan 8.290 nan 0.000 0.513 246 F N 1.277 121.234 119.950 0.011 0.000 2.809 246 F HA 0.407 4.934 4.527 0.000 0.000 0.369 246 F C -2.003 173.822 175.800 0.042 0.000 1.225 246 F CA -3.162 54.877 58.000 0.065 0.000 1.201 246 F CB 1.308 40.411 39.000 0.171 0.000 1.527 246 F HN -0.114 nan 8.300 nan 0.000 0.565 247 P HA -0.047 nan 4.420 nan 0.000 0.261 247 P C 0.230 177.367 177.300 -0.271 0.000 1.165 247 P CA 0.306 63.023 63.100 -0.638 0.000 0.759 247 P CB 1.132 32.258 31.700 -0.957 0.000 0.772 248 C N 1.777 120.937 119.300 -0.234 0.000 2.522 248 C HA 0.962 5.422 4.460 0.000 0.000 0.301 248 C C 1.224 176.188 174.990 -0.043 0.000 2.987 248 C CA 0.139 58.918 59.018 -0.398 0.000 1.903 248 C CB 0.363 27.805 27.740 -0.496 0.000 2.744 248 C HN 0.617 nan 8.230 nan 0.000 0.376 249 G N -0.460 108.307 108.800 -0.056 0.000 5.413 249 G HA2 0.359 4.319 3.960 0.000 0.000 0.206 249 G HA3 0.359 4.319 3.960 0.000 0.000 0.206 249 G C -0.422 174.491 174.900 0.021 0.000 0.794 249 G CA 0.265 45.391 45.100 0.044 0.000 0.751 249 G HN 1.204 nan 8.290 nan 0.000 0.334 250 V N 2.070 121.982 119.914 -0.004 0.000 2.703 250 V HA 0.296 4.416 4.120 0.000 0.000 0.300 250 V C 0.857 177.008 176.094 0.095 0.000 1.063 250 V CA 1.197 63.525 62.300 0.046 0.000 1.240 250 V CB -0.491 31.338 31.823 0.009 0.000 0.845 250 V HN 0.722 nan 8.190 nan 0.000 0.476 251 T N 2.663 117.352 114.554 0.225 0.000 2.892 251 T HA 0.752 5.102 4.350 0.000 0.000 0.311 251 T C -0.119 174.786 174.700 0.342 0.000 1.033 251 T CA 0.002 62.351 62.100 0.415 0.000 0.991 251 T CB 1.211 70.260 68.868 0.302 0.000 0.981 251 T HN 1.222 nan 8.240 nan 0.000 0.457 252 A N 3.462 126.453 122.820 0.286 0.000 2.406 252 A HA 0.574 4.894 4.320 0.000 0.000 0.243 252 A C -0.033 177.389 177.584 -0.271 0.000 1.082 252 A CA -0.331 51.797 52.037 0.153 0.000 0.786 252 A CB 0.185 19.271 19.000 0.143 0.000 1.029 252 A HN 0.960 nan 8.150 nan 0.000 0.495 253 H N 0.074 119.190 119.070 0.078 0.000 3.026 253 H HA 0.271 4.827 4.556 0.000 0.000 0.352 253 H C -0.806 174.518 175.328 -0.007 0.000 1.090 253 H CA -0.524 55.524 56.048 -0.001 0.000 1.268 253 H CB 1.470 31.236 29.762 0.006 0.000 1.816 253 H HN 0.775 nan 8.280 nan 0.000 0.518 254 R N 4.397 124.958 120.500 0.102 0.000 3.956 254 R HA 0.243 4.583 4.340 0.000 0.000 0.237 254 R C -0.542 175.790 176.300 0.052 0.000 1.552 254 R CA -0.214 55.923 56.100 0.062 0.000 1.529 254 R CB -0.146 30.185 30.300 0.051 0.000 1.376 254 R HN 0.526 nan 8.270 nan 0.000 0.733 255 M N 2.312 121.934 119.600 0.036 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 -0.024 0.000 0.936 255 M CA -1.155 54.148 55.300 0.006 0.000 0.828 255 M CB 1.161 33.768 32.600 0.013 0.000 2.029 255 M HN 0.113 nan 8.290 nan 0.000 0.537 256 P HA 0.157 nan 4.420 nan 0.000 0.263 256 P C -1.170 176.116 177.300 -0.024 0.000 1.175 256 P CA 0.562 63.639 63.100 -0.039 0.000 0.761 256 P CB 0.109 31.776 31.700 -0.056 0.000 0.794 257 Q N 1.394 121.188 119.800 -0.009 0.000 3.230 257 Q HA 0.360 4.700 4.340 0.000 0.000 0.303 257 Q C 1.228 177.222 176.000 -0.009 0.000 0.884 257 Q CA -0.321 55.487 55.803 0.008 0.000 0.859 257 Q CB 0.849 29.595 28.738 0.014 0.000 1.432 257 Q HN 0.576 nan 8.270 nan 0.000 0.403 258 G N 0.630 109.427 108.800 -0.005 0.000 2.879 258 G HA2 -0.085 3.875 3.960 0.000 0.000 0.200 258 G HA3 -0.085 3.875 3.960 0.000 0.000 0.200 258 G C 0.753 175.572 174.900 -0.136 0.000 1.437 258 G CA 0.481 45.554 45.100 -0.044 0.000 0.835 258 G HN 0.547 nan 8.290 nan 0.000 0.640 259 G N -0.461 108.136 108.800 -0.337 0.000 4.125 259 G HA2 0.487 4.447 3.960 0.000 0.000 0.301 259 G HA3 0.487 4.447 3.960 0.000 0.000 0.301 259 G C -0.391 173.881 174.900 -1.046 0.000 1.273 259 G CA -0.302 44.445 45.100 -0.589 0.000 1.095 259 G HN 0.529 nan 8.290 nan 0.000 0.582 260 H N -0.189 118.883 119.070 0.004 0.000 3.277 260 H HA 0.124 4.680 4.556 0.000 0.000 0.329 260 H C 0.739 176.086 175.328 0.031 0.000 1.034 260 H CA -0.167 55.897 56.048 0.027 0.000 1.530 260 H CB 1.337 31.061 29.762 -0.064 0.000 1.837 260 H HN 0.173 nan 8.280 nan 0.000 0.493 261 S N 2.379 118.159 115.700 0.133 0.000 2.400 261 S HA -0.248 4.222 4.470 0.000 0.000 0.234 261 S C 1.113 175.777 174.600 0.108 0.000 1.049 261 S CA 2.054 60.316 58.200 0.103 0.000 1.039 261 S CB 0.168 63.434 63.200 0.109 0.000 0.856 261 S HN 0.701 nan 8.310 nan 0.000 0.465 262 Q N -0.664 119.220 119.800 0.141 0.000 2.214 262 Q HA 0.268 4.608 4.340 0.000 0.000 0.229 262 Q C 0.193 176.228 176.000 0.058 0.000 0.835 262 Q CA -0.421 55.451 55.803 0.115 0.000 0.953 262 Q CB 0.395 29.227 28.738 0.157 0.000 1.131 262 Q HN 0.388 nan 8.270 nan 0.000 0.501 263 R N 2.948 123.455 120.500 0.011 0.000 2.526 263 R HA -0.039 4.301 4.340 0.000 0.000 0.319 263 R C -0.410 175.840 176.300 -0.083 0.000 0.888 263 R CA 0.955 56.989 56.100 -0.110 0.000 1.127 263 R CB 0.101 30.321 30.300 -0.134 0.000 0.888 263 R HN 0.091 nan 8.270 nan 0.000 0.410 264 T N -0.143 114.335 114.554 -0.126 0.000 2.907 264 T HA 0.450 4.800 4.350 0.000 0.000 0.292 264 T C -0.633 173.869 174.700 -0.330 0.000 1.043 264 T CA -0.912 61.120 62.100 -0.113 0.000 1.003 264 T CB 2.081 70.965 68.868 0.027 0.000 1.084 264 T HN 0.277 nan 8.240 nan 0.000 0.483 265 V N 3.500 123.271 119.914 -0.238 0.000 2.448 265 V HA 0.541 4.661 4.120 0.000 0.000 0.295 265 V C -1.523 174.508 176.094 -0.105 0.000 1.025 265 V CA -1.119 60.983 62.300 -0.329 0.000 0.859 265 V CB 0.865 32.580 31.823 -0.179 0.000 0.988 265 V HN 0.944 nan 8.190 nan 0.000 0.431 266 Y N 6.142 126.467 120.300 0.042 0.000 2.336 266 Y HA 0.417 4.967 4.550 0.000 0.000 0.335 266 Y C 0.381 176.345 175.900 0.107 0.000 1.046 266 Y CA -0.716 57.443 58.100 0.097 0.000 1.198 266 Y CB 1.427 39.954 38.460 0.112 0.000 1.182 266 Y HN 0.544 nan 8.280 nan 0.000 0.502 267 L N 6.251 127.662 121.223 0.313 0.000 2.334 267 L HA 0.330 4.670 4.340 0.000 0.000 0.286 267 L C -0.321 176.662 176.870 0.188 0.000 1.108 267 L CA -0.206 54.773 54.840 0.232 0.000 0.875 267 L CB -0.101 42.117 42.059 0.265 0.000 1.246 267 L HN 0.716 nan 8.230 nan 0.000 0.439 268 I N 4.706 125.376 120.570 0.165 0.000 2.571 268 I HA 0.059 4.229 4.170 0.000 0.000 0.282 268 I C 0.672 176.792 176.117 0.005 0.000 1.085 268 I CA -0.029 61.306 61.300 0.058 0.000 1.677 268 I CB -0.288 37.750 38.000 0.064 0.000 1.460 268 I HN 0.683 nan 8.210 nan 0.000 0.693 269 Q N 2.561 122.400 119.800 0.064 0.000 2.247 269 Q HA 0.096 4.436 4.340 0.000 0.000 0.288 269 Q C -0.830 175.185 176.000 0.026 0.000 1.079 269 Q CA 0.244 56.117 55.803 0.116 0.000 0.932 269 Q CB 0.498 29.307 28.738 0.119 0.000 1.133 269 Q HN 0.334 nan 8.270 nan 0.000 0.377 270 F N 2.279 122.272 119.950 0.072 0.000 2.380 270 F HA 0.214 4.741 4.527 0.000 0.000 0.319 270 F C 0.240 176.054 175.800 0.023 0.000 1.113 270 F CA -0.417 57.600 58.000 0.028 0.000 1.056 270 F CB 0.907 39.897 39.000 -0.017 0.000 1.289 270 F HN 0.534 nan 8.300 nan 0.000 0.515 271 D N -0.036 120.505 120.400 0.234 0.000 2.210 271 D HA 0.200 4.840 4.640 0.000 0.000 0.249 271 D C 1.048 177.410 176.300 0.102 0.000 1.062 271 D CA -0.527 53.538 54.000 0.107 0.000 0.891 271 D CB 0.891 41.700 40.800 0.015 0.000 1.186 271 D HN 0.401 nan 8.370 nan 0.000 0.432 272 R N 1.236 121.778 120.500 0.069 0.000 2.185 272 R HA -0.249 4.091 4.340 0.000 0.000 0.247 272 R C 1.151 177.469 176.300 0.030 0.000 1.159 272 R CA 1.444 57.574 56.100 0.050 0.000 0.988 272 R CB 0.090 30.412 30.300 0.038 0.000 0.871 272 R HN 0.422 nan 8.270 nan 0.000 0.458 273 Q N 0.044 119.854 119.800 0.018 0.000 2.096 273 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 273 Q C 2.238 178.238 176.000 0.000 0.000 0.982 273 Q CA 1.669 57.470 55.803 -0.003 0.000 0.850 273 Q CB -0.235 28.487 28.738 -0.028 0.000 0.901 273 Q HN 0.329 nan 8.270 nan 0.000 0.422 274 V N 1.210 121.140 119.914 0.028 0.000 2.453 274 V HA -0.193 3.927 4.120 0.000 0.000 0.247 274 V C 2.377 178.460 176.094 -0.018 0.000 1.048 274 V CA 1.153 63.473 62.300 0.032 0.000 1.049 274 V CB -0.750 31.119 31.823 0.076 0.000 0.672 274 V HN 0.251 nan 8.190 nan 0.000 0.457 275 L N 0.113 121.330 121.223 -0.010 0.000 2.012 275 L HA -0.217 4.123 4.340 0.000 0.000 0.210 275 L C 2.277 179.150 176.870 0.005 0.000 1.073 275 L CA 2.106 56.941 54.840 -0.008 0.000 0.748 275 L CB -0.359 41.715 42.059 0.025 0.000 0.891 275 L HN 0.312 nan 8.230 nan 0.000 0.431 276 D N -0.402 120.004 120.400 0.010 0.000 2.123 276 D HA -0.138 4.502 4.640 0.000 0.000 0.200 276 D C 2.324 178.629 176.300 0.008 0.000 0.976 276 D CA 1.049 55.055 54.000 0.010 0.000 0.831 276 D CB -0.069 40.735 40.800 0.007 0.000 0.974 276 D HN 0.273 nan 8.370 nan 0.000 0.469 277 R N 0.272 120.773 120.500 0.001 0.000 2.091 277 R HA -0.140 4.200 4.340 0.000 0.000 0.238 277 R C 2.100 178.409 176.300 0.015 0.000 1.136 277 R CA 1.190 57.289 56.100 -0.001 0.000 0.959 277 R CB -0.114 30.178 30.300 -0.013 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 0.019 0.000 2.106 278 E HA -0.088 4.262 4.350 0.000 0.000 0.192 278 E C 1.951 178.584 176.600 0.054 0.000 0.984 278 E CA 1.417 57.834 56.400 0.028 0.000 0.806 278 E CB -0.340 29.356 29.700 -0.006 0.000 0.750 278 E HN 0.345 nan 8.360 nan 0.000 0.458 279 G N 0.754 109.582 108.800 0.047 0.000 2.442 279 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 279 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 279 G C 1.501 176.453 174.900 0.088 0.000 1.141 279 G CA 0.934 46.074 45.100 0.068 0.000 0.763 279 G HN 0.280 nan 8.290 nan 0.000 0.554 280 L N -0.777 120.478 121.223 0.054 0.000 2.093 280 L HA 0.103 4.443 4.340 0.000 0.000 0.208 280 L C 1.306 178.189 176.870 0.022 0.000 1.085 280 L CA 0.790 55.654 54.840 0.039 0.000 0.755 280 L CB -0.079 41.988 42.059 0.014 0.000 0.904 280 L HN 0.108 nan 8.230 nan 0.000 0.435 281 R N 0.323 120.829 120.500 0.010 0.000 2.564 281 R HA 0.226 4.566 4.340 0.000 0.000 0.282 281 R C -0.397 175.877 176.300 -0.044 0.000 1.573 281 R CA -0.448 55.614 56.100 -0.063 0.000 1.588 281 R CB 0.400 30.665 30.300 -0.059 0.000 1.154 281 R HN -0.026 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 39.000 39.000 0.001 0.000 1.145 282 F HN 0.000 nan 8.300 nan 0.000 0.574