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 1ysp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDLIRSADIQ MRELSRLTKE TIHLGALDED SIVYIHKIDS MXXXXXXXXI DATA SEQUENCE GRRNPLYSTA IGKVLLAWRD RDEVKQILEG VEYKRSTERT ITSTEALLPV DATA SEQUENCE LDQVREQGYG EDNEEQEEGL RCIAVPVFDR FGVVIAGLSI SFPTLRFSEE DATA SEQUENCE RLQEYVAMLH TAARKISAQM GY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 D N 1.627 122.013 120.400 -0.022 0.000 2.144 2 D HA -0.066 4.573 4.640 -0.002 0.000 0.200 2 D C 1.734 178.020 176.300 -0.023 0.000 0.978 2 D CA 1.560 55.548 54.000 -0.021 0.000 0.833 2 D CB -0.029 40.765 40.800 -0.011 0.000 0.961 2 D HN 0.615 nan 8.370 nan 0.000 0.470 3 L N 1.156 122.367 121.223 -0.020 0.000 2.012 3 L HA -0.140 4.199 4.340 -0.002 0.000 0.210 3 L C 2.120 178.969 176.870 -0.035 0.000 1.073 3 L CA 1.489 56.318 54.840 -0.018 0.000 0.748 3 L CB -0.605 41.447 42.059 -0.012 0.000 0.891 3 L HN -0.041 nan 8.230 nan 0.000 0.431 4 I N -0.949 119.583 120.570 -0.064 0.000 2.315 4 I HA -0.242 3.927 4.170 -0.002 0.000 0.248 4 I C 2.734 178.756 176.117 -0.159 0.000 1.117 4 I CA 1.116 62.334 61.300 -0.137 0.000 1.404 4 I CB -0.298 37.593 38.000 -0.182 0.000 1.071 4 I HN 0.293 nan 8.210 nan 0.000 0.419 5 R N 0.458 120.895 120.500 -0.104 0.000 2.081 5 R HA -0.146 4.193 4.340 -0.002 0.000 0.235 5 R C 2.448 178.721 176.300 -0.045 0.000 1.131 5 R CA 1.822 57.875 56.100 -0.078 0.000 0.960 5 R CB -0.039 30.230 30.300 -0.051 0.000 0.856 5 R HN 0.200 nan 8.270 nan 0.000 0.436 6 S N -0.018 115.665 115.700 -0.029 0.000 2.371 6 S HA -0.054 4.415 4.470 -0.002 0.000 0.224 6 S C 1.880 176.482 174.600 0.003 0.000 1.029 6 S CA 0.962 59.157 58.200 -0.008 0.000 0.978 6 S CB -0.029 63.171 63.200 -0.000 0.000 0.833 6 S HN 0.533 nan 8.310 nan 0.000 0.466 7 A N 1.667 124.488 122.820 0.002 0.000 1.902 7 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 7 A C 1.829 179.458 177.584 0.076 0.000 1.181 7 A CA 2.021 54.080 52.037 0.035 0.000 0.623 7 A CB -0.931 18.097 19.000 0.046 0.000 0.818 7 A HN 0.531 nan 8.150 nan 0.000 0.443 8 D N -0.120 120.316 120.400 0.059 0.000 2.133 8 D HA -0.175 4.464 4.640 -0.002 0.000 0.195 8 D C 1.645 177.998 176.300 0.087 0.000 0.997 8 D CA 1.765 55.852 54.000 0.145 0.000 0.840 8 D CB -0.252 40.562 40.800 0.024 0.000 0.947 8 D HN 0.496 nan 8.370 nan 0.000 0.452 9 I N 0.056 120.648 120.570 0.037 0.000 2.179 9 I HA -0.244 3.924 4.170 -0.002 0.000 0.242 9 I C 2.379 178.504 176.117 0.014 0.000 1.088 9 I CA 0.939 62.251 61.300 0.020 0.000 1.357 9 I CB -0.266 37.739 38.000 0.009 0.000 1.051 9 I HN 0.112 nan 8.210 nan 0.000 0.409 10 Q N -0.148 119.662 119.800 0.017 0.000 2.172 10 Q HA -0.056 4.282 4.340 -0.002 0.000 0.200 10 Q C 2.230 178.227 176.000 -0.006 0.000 0.964 10 Q CA 1.336 57.143 55.803 0.007 0.000 0.855 10 Q CB -0.206 28.540 28.738 0.013 0.000 0.918 10 Q HN 0.569 nan 8.270 nan 0.000 0.444 11 M N -0.155 119.447 119.600 0.004 0.000 2.132 11 M HA -0.111 4.368 4.480 -0.002 0.000 0.263 11 M C 2.134 178.401 176.300 -0.054 0.000 1.065 11 M CA 1.347 56.629 55.300 -0.030 0.000 1.122 11 M CB -0.153 32.436 32.600 -0.019 0.000 1.365 11 M HN 0.053 nan 8.290 nan 0.000 0.411 12 R N -0.028 120.456 120.500 -0.027 0.000 2.096 12 R HA -0.183 4.155 4.340 -0.002 0.000 0.235 12 R C 2.104 178.380 176.300 -0.040 0.000 1.127 12 R CA 1.526 57.604 56.100 -0.037 0.000 0.968 12 R CB -0.351 29.941 30.300 -0.014 0.000 0.861 12 R HN 0.285 nan 8.270 nan 0.000 0.440 13 E N 1.129 121.311 120.200 -0.030 0.000 2.058 13 E HA -0.162 4.187 4.350 -0.002 0.000 0.194 13 E C 1.773 178.343 176.600 -0.049 0.000 0.997 13 E CA 1.235 57.617 56.400 -0.031 0.000 0.801 13 E CB -0.180 29.509 29.700 -0.018 0.000 0.746 13 E HN 0.246 nan 8.360 nan 0.000 0.450 14 L N 0.041 121.226 121.223 -0.064 0.000 2.083 14 L HA -0.172 4.167 4.340 -0.002 0.000 0.209 14 L C 2.663 179.460 176.870 -0.121 0.000 1.083 14 L CA 1.406 56.186 54.840 -0.100 0.000 0.752 14 L CB -0.599 41.389 42.059 -0.118 0.000 0.899 14 L HN 0.199 nan 8.230 nan 0.000 0.433 15 S N -0.068 115.566 115.700 -0.109 0.000 2.356 15 S HA -0.255 4.214 4.470 -0.002 0.000 0.223 15 S C 2.222 176.772 174.600 -0.085 0.000 1.032 15 S CA 1.421 59.554 58.200 -0.111 0.000 1.005 15 S CB -0.200 62.935 63.200 -0.108 0.000 0.867 15 S HN 0.322 nan 8.310 nan 0.000 0.449 16 R N 0.166 120.627 120.500 -0.065 0.000 2.096 16 R HA -0.072 4.267 4.340 -0.002 0.000 0.240 16 R C 2.297 178.570 176.300 -0.046 0.000 1.139 16 R CA 1.969 58.040 56.100 -0.048 0.000 0.952 16 R CB -0.467 29.811 30.300 -0.036 0.000 0.854 16 R HN 0.492 nan 8.270 nan 0.000 0.436 17 L N -0.612 120.580 121.223 -0.053 0.000 2.217 17 L HA -0.055 4.284 4.340 -0.002 0.000 0.211 17 L C 2.203 179.045 176.870 -0.047 0.000 1.107 17 L CA 1.575 56.390 54.840 -0.042 0.000 0.783 17 L CB -0.076 41.960 42.059 -0.037 0.000 0.919 17 L HN 0.440 nan 8.230 nan 0.000 0.442 18 T N -6.689 107.812 114.554 -0.089 0.000 2.958 18 T HA 0.116 4.464 4.350 -0.002 0.000 0.256 18 T C 0.926 175.578 174.700 -0.080 0.000 0.983 18 T CA -0.362 61.674 62.100 -0.107 0.000 0.924 18 T CB 0.371 69.039 68.868 -0.334 0.000 1.136 18 T HN 0.041 nan 8.240 nan 0.000 0.506 19 K N 0.885 121.235 120.400 -0.084 0.000 3.274 19 K HA -0.129 4.189 4.320 -0.002 0.000 0.300 19 K C -0.306 176.245 176.600 -0.082 0.000 1.230 19 K CA 0.949 57.193 56.287 -0.071 0.000 0.884 19 K CB -1.517 30.956 32.500 -0.045 0.000 1.242 19 K HN 0.575 nan 8.250 nan 0.000 0.467 20 E N 0.696 120.823 120.200 -0.120 0.000 2.280 20 E HA 0.240 4.589 4.350 -0.002 0.000 0.261 20 E C 0.127 176.649 176.600 -0.131 0.000 1.088 20 E CA -0.313 56.019 56.400 -0.114 0.000 0.915 20 E CB 0.697 30.296 29.700 -0.168 0.000 1.141 20 E HN -0.021 nan 8.360 nan 0.000 0.433 21 T N 1.975 116.460 114.554 -0.115 0.000 2.814 21 T HA 0.290 4.639 4.350 -0.002 0.000 0.297 21 T C 0.272 174.843 174.700 -0.214 0.000 0.956 21 T CA -0.298 61.694 62.100 -0.179 0.000 1.123 21 T CB 0.104 68.888 68.868 -0.141 0.000 0.902 21 T HN 0.156 nan 8.240 nan 0.000 0.528 22 I N 3.526 123.907 120.570 -0.314 0.000 2.433 22 I HA 0.418 4.587 4.170 -0.002 0.000 0.292 22 I C -0.062 175.793 176.117 -0.435 0.000 1.001 22 I CA -0.749 60.390 61.300 -0.269 0.000 1.119 22 I CB 1.329 39.209 38.000 -0.201 0.000 1.289 22 I HN 0.677 nan 8.210 nan 0.000 0.438 23 H N 4.511 123.487 119.070 -0.156 0.000 2.621 23 H HA 0.690 5.245 4.556 -0.002 0.000 0.360 23 H C -1.001 174.313 175.328 -0.024 0.000 1.163 23 H CA -0.711 55.236 56.048 -0.169 0.000 1.194 23 H CB 2.858 32.424 29.762 -0.326 0.000 1.649 23 H HN 0.453 nan 8.280 nan 0.000 0.532 24 L N 1.659 122.996 121.223 0.189 0.000 2.356 24 L HA 0.700 5.039 4.340 -0.002 0.000 0.277 24 L C -0.265 176.764 176.870 0.265 0.000 0.996 24 L CA -0.048 54.903 54.840 0.184 0.000 0.822 24 L CB 1.385 43.535 42.059 0.153 0.000 1.256 24 L HN 0.764 nan 8.230 nan 0.000 0.413 25 G N 3.052 111.977 108.800 0.208 0.000 2.519 25 G HA2 0.864 4.823 3.960 -0.002 0.000 0.307 25 G HA3 0.864 4.823 3.960 -0.002 0.000 0.307 25 G C -1.719 173.204 174.900 0.038 0.000 1.266 25 G CA -0.167 45.024 45.100 0.152 0.000 0.970 25 G HN 0.941 nan 8.290 nan 0.000 0.481 26 A N 0.339 123.153 122.820 -0.010 0.000 2.527 26 A HA 0.754 5.073 4.320 -0.002 0.000 0.293 26 A C -1.193 176.364 177.584 -0.045 0.000 1.117 26 A CA -0.725 51.300 52.037 -0.020 0.000 0.723 26 A CB 1.758 20.755 19.000 -0.005 0.000 1.313 26 A HN 1.195 nan 8.150 nan 0.000 0.411 27 L N 0.937 122.141 121.223 -0.033 0.000 2.360 27 L HA 0.488 4.827 4.340 -0.002 0.000 0.276 27 L C -0.717 176.132 176.870 -0.034 0.000 1.121 27 L CA 0.508 55.327 54.840 -0.035 0.000 0.845 27 L CB 0.584 42.633 42.059 -0.016 0.000 1.143 27 L HN 0.625 nan 8.230 nan 0.000 0.452 28 D N 4.958 125.330 120.400 -0.047 0.000 2.404 28 D HA 0.270 4.909 4.640 -0.002 0.000 0.267 28 D C 0.309 176.588 176.300 -0.036 0.000 1.194 28 D CA 0.109 54.086 54.000 -0.039 0.000 0.910 28 D CB 0.373 41.145 40.800 -0.047 0.000 1.090 28 D HN 0.766 nan 8.370 nan 0.000 0.511 29 E N 1.590 121.776 120.200 -0.025 0.000 3.948 29 E HA -0.263 4.086 4.350 -0.002 0.000 0.200 29 E C -0.099 176.487 176.600 -0.023 0.000 1.198 29 E CA 1.754 58.142 56.400 -0.020 0.000 2.232 29 E CB -0.987 28.700 29.700 -0.021 0.000 1.824 29 E HN 0.599 nan 8.360 nan 0.000 0.346 30 D N 0.912 121.292 120.400 -0.033 0.000 2.673 30 D HA 0.205 4.843 4.640 -0.002 0.000 0.278 30 D C -0.390 175.878 176.300 -0.055 0.000 1.393 30 D CA 0.626 54.605 54.000 -0.036 0.000 0.805 30 D CB 0.266 41.044 40.800 -0.036 0.000 1.110 30 D HN 0.276 nan 8.370 nan 0.000 0.476 31 S N -0.502 115.157 115.700 -0.069 0.000 2.625 31 S HA 0.671 5.140 4.470 -0.002 0.000 0.271 31 S C -0.279 174.247 174.600 -0.124 0.000 1.161 31 S CA -1.109 57.027 58.200 -0.107 0.000 0.820 31 S CB 1.252 64.386 63.200 -0.111 0.000 1.137 31 S HN 0.322 nan 8.310 nan 0.000 0.470 32 I N -0.508 119.951 120.570 -0.185 0.000 2.566 32 I HA 0.883 5.052 4.170 -0.002 0.000 0.303 32 I C -0.569 175.379 176.117 -0.281 0.000 0.983 32 I CA -1.100 60.065 61.300 -0.225 0.000 1.235 32 I CB 1.577 39.407 38.000 -0.283 0.000 1.386 32 I HN 0.544 nan 8.210 nan 0.000 0.494 33 V N 6.178 125.951 119.914 -0.234 0.000 2.487 33 V HA 0.438 4.556 4.120 -0.002 0.000 0.298 33 V C -1.133 174.861 176.094 -0.166 0.000 1.028 33 V CA -0.421 61.757 62.300 -0.204 0.000 0.860 33 V CB 1.463 33.238 31.823 -0.079 0.000 0.991 33 V HN 0.614 nan 8.190 nan 0.000 0.427 34 Y N 7.072 127.372 120.300 0.001 0.000 2.480 34 Y HA 0.286 4.835 4.550 -0.002 0.000 0.341 34 Y C 1.321 177.259 175.900 0.064 0.000 1.031 34 Y CA 0.012 58.138 58.100 0.042 0.000 1.295 34 Y CB 0.728 39.230 38.460 0.071 0.000 1.162 34 Y HN 0.724 nan 8.280 nan 0.000 0.523 35 I N -1.062 119.648 120.570 0.234 0.000 3.462 35 I HA 0.223 4.392 4.170 -0.002 0.000 0.290 35 I C 0.213 176.462 176.117 0.220 0.000 1.236 35 I CA 0.647 62.045 61.300 0.165 0.000 1.418 35 I CB 0.332 38.390 38.000 0.097 0.000 1.102 35 I HN 0.420 nan 8.210 nan 0.000 0.441 36 H N 1.332 120.459 119.070 0.096 0.000 2.980 36 H HA 0.668 5.223 4.556 -0.002 0.000 0.367 36 H C -1.521 173.809 175.328 0.004 0.000 1.206 36 H CA -1.261 54.811 56.048 0.039 0.000 1.126 36 H CB 2.027 31.796 29.762 0.012 0.000 1.838 36 H HN 0.059 nan 8.280 nan 0.000 0.552 37 K N 3.183 123.297 120.400 -0.477 0.000 2.523 37 K HA 0.422 4.740 4.320 -0.002 0.000 0.257 37 K C -1.750 174.484 176.600 -0.610 0.000 0.932 37 K CA -0.727 55.253 56.287 -0.510 0.000 0.812 37 K CB 1.510 33.786 32.500 -0.373 0.000 1.326 37 K HN 0.441 nan 8.250 nan 0.000 0.433 38 I N 3.029 123.307 120.570 -0.487 0.000 2.410 38 I HA 0.243 4.412 4.170 -0.002 0.000 0.286 38 I C -0.144 175.797 176.117 -0.295 0.000 1.009 38 I CA -0.572 60.523 61.300 -0.341 0.000 1.111 38 I CB 1.467 39.314 38.000 -0.255 0.000 1.262 38 I HN 0.647 nan 8.210 nan 0.000 0.443 39 D N 3.030 123.293 120.400 -0.228 0.000 2.339 39 D HA 0.097 4.735 4.640 -0.002 0.000 0.245 39 D C 1.017 177.232 176.300 -0.141 0.000 1.115 39 D CA 0.172 54.060 54.000 -0.186 0.000 0.917 39 D CB 1.992 42.711 40.800 -0.134 0.000 1.192 39 D HN 0.461 nan 8.370 nan 0.000 0.428 40 S N 1.226 116.854 115.700 -0.120 0.000 2.344 40 S HA -0.089 4.380 4.470 -0.002 0.000 0.217 40 S C 0.941 175.500 174.600 -0.068 0.000 1.033 40 S CA 1.192 59.340 58.200 -0.087 0.000 1.017 40 S CB 0.098 63.259 63.200 -0.064 0.000 0.941 40 S HN 0.551 nan 8.310 nan 0.000 0.430 51 G N 1.731 110.607 108.800 0.127 0.000 2.205 51 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.261 51 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.261 51 G C 0.463 175.400 174.900 0.060 0.000 0.980 51 G CA 0.365 45.510 45.100 0.075 0.000 0.632 51 G HN 0.391 nan 8.290 nan 0.000 0.533 52 R N 0.204 120.772 120.500 0.114 0.000 2.679 52 R HA 0.485 4.824 4.340 -0.002 0.000 0.268 52 R C 0.364 176.634 176.300 -0.050 0.000 1.044 52 R CA 0.008 56.161 56.100 0.089 0.000 1.105 52 R CB 0.655 31.094 30.300 0.232 0.000 0.989 52 R HN 0.335 nan 8.270 nan 0.000 0.447 53 R N 1.782 122.229 120.500 -0.087 0.000 2.599 53 R HA 0.315 4.654 4.340 -0.002 0.000 0.295 53 R C -1.026 175.165 176.300 -0.181 0.000 0.963 53 R CA -0.490 55.513 56.100 -0.160 0.000 0.883 53 R CB 1.502 31.744 30.300 -0.098 0.000 1.171 53 R HN 0.792 nan 8.270 nan 0.000 0.450 54 N N 2.852 121.399 118.700 -0.255 0.000 2.416 54 N HA 0.406 5.145 4.740 -0.002 0.000 0.276 54 N C -2.863 172.493 175.510 -0.256 0.000 1.261 54 N CA -1.761 51.145 53.050 -0.240 0.000 0.790 54 N CB 3.031 41.355 38.487 -0.271 0.000 1.554 54 N HN 0.293 nan 8.380 nan 0.000 0.481 55 P HA 0.072 nan 4.420 nan 0.000 0.269 55 P C 0.371 177.433 177.300 -0.397 0.000 1.215 55 P CA -0.034 62.797 63.100 -0.449 0.000 0.780 55 P CB 0.795 31.938 31.700 -0.928 0.000 0.898 56 L N 1.508 122.568 121.223 -0.271 0.000 2.156 56 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 56 L C 1.899 178.722 176.870 -0.079 0.000 1.095 56 L CA 1.467 56.233 54.840 -0.122 0.000 0.770 56 L CB -0.663 41.390 42.059 -0.011 0.000 0.914 56 L HN 0.537 nan 8.230 nan 0.000 0.439 57 Y N -2.504 117.805 120.300 0.015 0.000 2.500 57 Y HA 0.123 4.672 4.550 -0.002 0.000 0.270 57 Y C 2.115 178.056 175.900 0.069 0.000 1.134 57 Y CA 0.370 58.521 58.100 0.084 0.000 1.293 57 Y CB -0.596 38.005 38.460 0.234 0.000 1.063 57 Y HN 0.108 nan 8.280 nan 0.000 0.534 58 S N -0.863 114.665 115.700 -0.287 0.000 2.603 58 S HA 0.225 4.694 4.470 -0.002 0.000 0.232 58 S C 0.467 175.012 174.600 -0.091 0.000 1.016 58 S CA 0.061 58.183 58.200 -0.129 0.000 0.976 58 S CB -0.630 62.439 63.200 -0.217 0.000 0.921 58 S HN 0.381 nan 8.310 nan 0.000 0.516 59 T N -1.320 113.174 114.554 -0.101 0.000 2.888 59 T HA 0.821 5.169 4.350 -0.002 0.000 0.284 59 T C 1.216 175.923 174.700 0.011 0.000 1.017 59 T CA -0.258 61.816 62.100 -0.043 0.000 1.022 59 T CB 1.657 70.476 68.868 -0.081 0.000 1.013 59 T HN 0.128 nan 8.240 nan 0.000 0.465 60 A N 2.069 124.919 122.820 0.050 0.000 1.933 60 A HA 0.083 4.401 4.320 -0.002 0.000 0.218 60 A C 2.117 179.750 177.584 0.083 0.000 1.175 60 A CA 1.014 53.100 52.037 0.080 0.000 0.628 60 A CB -0.944 18.119 19.000 0.105 0.000 0.814 60 A HN 0.901 nan 8.150 nan 0.000 0.444 61 I N -0.361 120.253 120.570 0.073 0.000 2.252 61 I HA -0.176 3.992 4.170 -0.002 0.000 0.245 61 I C 2.704 178.841 176.117 0.032 0.000 1.102 61 I CA 1.016 62.354 61.300 0.063 0.000 1.385 61 I CB -0.570 37.479 38.000 0.082 0.000 1.064 61 I HN 0.394 nan 8.210 nan 0.000 0.414 62 G N 1.010 109.808 108.800 -0.004 0.000 2.446 62 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.217 62 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.217 62 G C 1.714 176.636 174.900 0.037 0.000 1.168 62 G CA 0.740 45.832 45.100 -0.013 0.000 0.771 62 G HN 0.318 nan 8.290 nan 0.000 0.551 63 K N 0.105 120.537 120.400 0.052 0.000 2.063 63 K HA -0.085 4.234 4.320 -0.002 0.000 0.208 63 K C 2.696 179.365 176.600 0.115 0.000 1.048 63 K CA 1.590 57.919 56.287 0.070 0.000 0.928 63 K CB -0.377 32.158 32.500 0.058 0.000 0.713 63 K HN 0.402 nan 8.250 nan 0.000 0.442 64 V N -0.888 119.125 119.914 0.164 0.000 2.871 64 V HA -0.082 4.037 4.120 -0.002 0.000 0.256 64 V C 1.779 178.035 176.094 0.271 0.000 1.082 64 V CA 1.192 63.685 62.300 0.323 0.000 1.105 64 V CB -0.571 31.427 31.823 0.291 0.000 0.713 64 V HN 0.170 nan 8.190 nan 0.000 0.473 65 L N -0.574 120.726 121.223 0.129 0.000 2.291 65 L HA 0.063 4.401 4.340 -0.002 0.000 0.214 65 L C 2.394 179.332 176.870 0.114 0.000 1.120 65 L CA 1.199 56.089 54.840 0.083 0.000 0.799 65 L CB -0.234 41.842 42.059 0.028 0.000 0.925 65 L HN 0.331 nan 8.230 nan 0.000 0.446 66 L N -1.552 119.744 121.223 0.121 0.000 2.357 66 L HA 0.125 4.464 4.340 -0.002 0.000 0.211 66 L C 2.714 179.645 176.870 0.102 0.000 1.075 66 L CA 0.508 55.408 54.840 0.101 0.000 0.830 66 L CB -0.517 41.583 42.059 0.068 0.000 0.996 66 L HN 0.104 nan 8.230 nan 0.000 0.467 67 A N -0.173 122.704 122.820 0.094 0.000 1.972 67 A HA -0.193 4.126 4.320 -0.002 0.000 0.219 67 A C 1.846 179.305 177.584 -0.209 0.000 1.169 67 A CA 1.111 53.062 52.037 -0.143 0.000 0.635 67 A CB -0.581 18.160 19.000 -0.430 0.000 0.810 67 A HN 0.577 nan 8.150 nan 0.000 0.446 68 W N -0.037 121.297 121.300 0.058 0.000 3.278 68 W HA 0.202 4.861 4.660 -0.001 0.000 0.308 68 W C 0.604 177.167 176.519 0.072 0.000 1.253 68 W CA -0.465 56.933 57.345 0.089 0.000 1.759 68 W CB 0.015 29.574 29.460 0.164 0.000 1.093 68 W HN 0.228 nan 8.180 nan 0.000 0.648 69 R N 1.164 121.786 120.500 0.203 0.000 2.560 69 R HA 0.065 4.404 4.340 -0.002 0.000 0.270 69 R C -0.208 176.145 176.300 0.087 0.000 1.074 69 R CA -0.466 55.717 56.100 0.139 0.000 1.140 69 R CB 0.528 30.891 30.300 0.106 0.000 1.073 69 R HN -0.197 nan 8.270 nan 0.000 0.527 70 D N 0.665 121.109 120.400 0.073 0.000 2.531 70 D HA -0.086 4.552 4.640 -0.002 0.000 0.239 70 D C 0.942 177.263 176.300 0.035 0.000 1.144 70 D CA 0.401 54.430 54.000 0.048 0.000 0.869 70 D CB 0.769 41.593 40.800 0.040 0.000 1.160 70 D HN 0.304 nan 8.370 nan 0.000 0.484 71 R N 2.521 123.034 120.500 0.023 0.000 2.285 71 R HA -0.060 4.279 4.340 -0.002 0.000 0.213 71 R C 0.827 177.136 176.300 0.016 0.000 1.068 71 R CA 1.289 57.397 56.100 0.014 0.000 1.004 71 R CB 0.079 30.380 30.300 0.002 0.000 0.873 71 R HN 0.559 nan 8.270 nan 0.000 0.467 72 D N -0.702 119.708 120.400 0.017 0.000 2.201 72 D HA -0.049 4.590 4.640 -0.002 0.000 0.209 72 D C 1.368 177.679 176.300 0.019 0.000 0.961 72 D CA 0.672 54.681 54.000 0.015 0.000 0.861 72 D CB 0.218 41.026 40.800 0.012 0.000 0.997 72 D HN 0.187 nan 8.370 nan 0.000 0.486 73 E N 0.164 120.377 120.200 0.023 0.000 2.097 73 E HA -0.179 4.170 4.350 -0.002 0.000 0.196 73 E C 2.116 178.733 176.600 0.029 0.000 1.000 73 E CA 0.781 57.197 56.400 0.025 0.000 0.804 73 E CB 0.055 29.773 29.700 0.031 0.000 0.740 73 E HN 0.131 nan 8.360 nan 0.000 0.454 74 V N 1.375 121.308 119.914 0.033 0.000 2.233 74 V HA -0.297 3.822 4.120 -0.002 0.000 0.247 74 V C 2.262 178.379 176.094 0.037 0.000 1.050 74 V CA 1.959 64.281 62.300 0.037 0.000 1.010 74 V CB -0.399 31.445 31.823 0.036 0.000 0.637 74 V HN 0.214 nan 8.190 nan 0.000 0.444 75 K N -0.493 119.926 120.400 0.031 0.000 2.152 75 K HA -0.270 4.048 4.320 -0.002 0.000 0.206 75 K C 2.283 178.900 176.600 0.029 0.000 1.048 75 K CA 1.792 58.099 56.287 0.033 0.000 0.933 75 K CB -0.206 32.307 32.500 0.022 0.000 0.721 75 K HN 0.571 nan 8.250 nan 0.000 0.447 76 Q N 1.200 121.014 119.800 0.023 0.000 2.002 76 Q HA -0.199 4.139 4.340 -0.002 0.000 0.204 76 Q C 2.054 178.064 176.000 0.016 0.000 0.988 76 Q CA 1.675 57.489 55.803 0.017 0.000 0.843 76 Q CB -0.146 28.601 28.738 0.014 0.000 0.908 76 Q HN 0.274 nan 8.270 nan 0.000 0.420 77 I N 0.732 121.313 120.570 0.019 0.000 2.151 77 I HA -0.325 3.844 4.170 -0.002 0.000 0.243 77 I C 2.118 178.242 176.117 0.012 0.000 1.080 77 I CA 1.191 62.499 61.300 0.014 0.000 1.339 77 I CB -0.201 37.811 38.000 0.020 0.000 1.039 77 I HN 0.299 nan 8.210 nan 0.000 0.409 78 L N -0.012 121.228 121.223 0.029 0.000 2.552 78 L HA -0.053 4.286 4.340 -0.002 0.000 0.227 78 L C 2.363 179.247 176.870 0.023 0.000 1.146 78 L CA 0.266 55.124 54.840 0.031 0.000 0.858 78 L CB -0.531 41.587 42.059 0.099 0.000 0.969 78 L HN 0.234 nan 8.230 nan 0.000 0.451 79 E N 0.880 121.093 120.200 0.022 0.000 2.097 79 E HA -0.208 4.141 4.350 -0.002 0.000 0.196 79 E C 2.106 178.708 176.600 0.003 0.000 1.000 79 E CA 1.644 58.056 56.400 0.020 0.000 0.804 79 E CB -0.103 29.606 29.700 0.014 0.000 0.740 79 E HN 0.537 nan 8.360 nan 0.000 0.454 80 G N 0.629 109.420 108.800 -0.014 0.000 2.572 80 G HA2 -0.035 3.923 3.960 -0.002 0.000 0.216 80 G HA3 -0.035 3.923 3.960 -0.002 0.000 0.216 80 G C 0.805 175.673 174.900 -0.053 0.000 1.133 80 G CA -0.068 45.017 45.100 -0.025 0.000 0.791 80 G HN 0.038 nan 8.290 nan 0.000 0.538 81 V N 1.029 120.882 119.914 -0.101 0.000 2.599 81 V HA 0.099 4.218 4.120 -0.002 0.000 0.300 81 V C 0.299 176.257 176.094 -0.226 0.000 1.034 81 V CA -0.180 61.994 62.300 -0.209 0.000 1.115 81 V CB 1.296 32.879 31.823 -0.400 0.000 0.934 81 V HN 0.433 nan 8.190 nan 0.000 0.485 82 E N 4.575 124.679 120.200 -0.160 0.000 2.046 82 E HA 0.251 4.600 4.350 -0.002 0.000 0.279 82 E C -1.116 175.405 176.600 -0.132 0.000 0.989 82 E CA -0.591 55.756 56.400 -0.089 0.000 0.798 82 E CB 0.408 30.095 29.700 -0.022 0.000 1.086 82 E HN 0.623 nan 8.360 nan 0.000 0.399 83 Y N 3.456 123.661 120.300 -0.157 0.000 2.511 83 Y HA 0.115 4.664 4.550 -0.002 0.000 0.332 83 Y C 0.457 176.283 175.900 -0.122 0.000 1.177 83 Y CA 0.315 58.210 58.100 -0.343 0.000 1.422 83 Y CB 0.763 38.931 38.460 -0.487 0.000 1.271 83 Y HN 0.278 nan 8.280 nan 0.000 0.550 84 K N 3.215 123.700 120.400 0.142 0.000 2.397 84 K HA 0.344 4.663 4.320 -0.002 0.000 0.253 84 K C -0.662 176.046 176.600 0.181 0.000 0.932 84 K CA -1.083 55.296 56.287 0.154 0.000 0.795 84 K CB 2.193 34.787 32.500 0.156 0.000 1.159 84 K HN 0.505 nan 8.250 nan 0.000 0.424 85 R N 2.140 122.704 120.500 0.108 0.000 2.248 85 R HA 0.110 4.449 4.340 -0.002 0.000 0.337 85 R C -0.071 176.283 176.300 0.091 0.000 1.106 85 R CA 0.129 56.287 56.100 0.096 0.000 0.959 85 R CB 0.441 30.771 30.300 0.050 0.000 1.075 85 R HN 0.687 nan 8.270 nan 0.000 0.480 86 S N 1.446 117.213 115.700 0.111 0.000 2.377 86 S HA -0.039 4.429 4.470 -0.002 0.000 0.223 86 S C 0.842 175.476 174.600 0.057 0.000 1.030 86 S CA 1.313 59.560 58.200 0.077 0.000 0.970 86 S CB 0.264 63.508 63.200 0.074 0.000 0.830 86 S HN 0.850 nan 8.310 nan 0.000 0.473 87 T N -1.687 112.902 114.554 0.059 0.000 2.778 87 T HA 0.446 4.795 4.350 -0.002 0.000 0.293 87 T C 0.485 175.208 174.700 0.039 0.000 1.144 87 T CA -0.687 61.438 62.100 0.043 0.000 1.010 87 T CB 1.627 70.519 68.868 0.041 0.000 1.325 87 T HN 0.019 nan 8.240 nan 0.000 0.515 88 E N 0.007 120.224 120.200 0.027 0.000 2.130 88 E HA -0.184 4.164 4.350 -0.002 0.000 0.196 88 E C 1.841 178.452 176.600 0.019 0.000 0.998 88 E CA 1.217 57.628 56.400 0.018 0.000 0.806 88 E CB 0.017 29.724 29.700 0.012 0.000 0.738 88 E HN 0.517 nan 8.360 nan 0.000 0.459 89 R N -0.077 120.438 120.500 0.025 0.000 2.300 89 R HA 0.092 4.430 4.340 -0.002 0.000 0.199 89 R C 0.165 176.492 176.300 0.044 0.000 0.920 89 R CA 0.181 56.295 56.100 0.024 0.000 1.046 89 R CB 0.419 30.730 30.300 0.019 0.000 0.984 89 R HN 0.017 nan 8.270 nan 0.000 0.493 90 T N 1.965 116.559 114.554 0.066 0.000 2.908 90 T HA 0.076 4.424 4.350 -0.002 0.000 0.301 90 T C 0.504 175.264 174.700 0.101 0.000 1.019 90 T CA 0.305 62.477 62.100 0.119 0.000 1.152 90 T CB 0.771 69.739 68.868 0.168 0.000 0.966 90 T HN 0.028 nan 8.240 nan 0.000 0.540 91 I N 3.690 124.345 120.570 0.141 0.000 2.396 91 I HA 0.189 4.358 4.170 -0.002 0.000 0.289 91 I C 1.324 177.434 176.117 -0.011 0.000 1.056 91 I CA -0.094 61.241 61.300 0.059 0.000 1.365 91 I CB 0.961 39.011 38.000 0.082 0.000 1.407 91 I HN 0.790 nan 8.210 nan 0.000 0.509 92 T N 0.310 114.740 114.554 -0.207 0.000 3.339 92 T HA 0.351 4.700 4.350 -0.002 0.000 0.292 92 T C 0.002 174.191 174.700 -0.852 0.000 1.012 92 T CA -0.469 61.394 62.100 -0.396 0.000 0.937 92 T CB -0.215 68.562 68.868 -0.152 0.000 1.164 92 T HN 0.573 nan 8.240 nan 0.000 0.509 93 S N -1.134 113.956 115.700 -1.016 0.000 2.596 93 S HA 0.479 4.948 4.470 -0.002 0.000 0.270 93 S C 0.683 174.765 174.600 -0.863 0.000 1.155 93 S CA -0.568 56.927 58.200 -1.176 0.000 0.827 93 S CB 1.333 64.227 63.200 -0.510 0.000 1.130 93 S HN -0.040 nan 8.310 nan 0.000 0.467 94 T N 1.558 115.799 114.554 -0.520 0.000 2.788 94 T HA -0.070 4.279 4.350 -0.002 0.000 0.268 94 T C 1.326 175.959 174.700 -0.110 0.000 1.044 94 T CA 2.161 64.198 62.100 -0.104 0.000 1.139 94 T CB -0.493 68.400 68.868 0.042 0.000 0.867 94 T HN 0.744 nan 8.240 nan 0.000 0.454 95 E N 1.439 121.553 120.200 -0.144 0.000 2.077 95 E HA 0.032 4.381 4.350 -0.002 0.000 0.193 95 E C 2.369 178.906 176.600 -0.104 0.000 0.989 95 E CA 1.115 57.454 56.400 -0.103 0.000 0.800 95 E CB -0.456 29.184 29.700 -0.100 0.000 0.746 95 E HN 0.499 nan 8.360 nan 0.000 0.452 96 A N 0.270 123.002 122.820 -0.145 0.000 2.015 96 A HA -0.083 4.235 4.320 -0.002 0.000 0.219 96 A C 2.072 179.607 177.584 -0.082 0.000 1.163 96 A CA 0.885 52.852 52.037 -0.117 0.000 0.646 96 A CB -0.368 18.548 19.000 -0.139 0.000 0.806 96 A HN 0.253 nan 8.150 nan 0.000 0.448 97 L N -0.434 120.742 121.223 -0.079 0.000 2.131 97 L HA 0.066 4.405 4.340 -0.002 0.000 0.206 97 L C 2.165 179.027 176.870 -0.014 0.000 1.087 97 L CA 1.234 56.067 54.840 -0.011 0.000 0.767 97 L CB -0.375 41.721 42.059 0.061 0.000 0.917 97 L HN 0.372 nan 8.230 nan 0.000 0.441 98 L N -0.113 121.095 121.223 -0.025 0.000 2.042 98 L HA -0.159 4.180 4.340 -0.002 0.000 0.210 98 L C -0.171 176.671 176.870 -0.046 0.000 1.076 98 L CA 1.352 56.175 54.840 -0.029 0.000 0.749 98 L CB -1.974 40.069 42.059 -0.027 0.000 0.893 98 L HN 0.260 nan 8.230 nan 0.000 0.432 99 P HA -0.110 nan 4.420 nan 0.000 0.218 99 P C 1.940 179.203 177.300 -0.063 0.000 1.149 99 P CA 0.967 64.034 63.100 -0.055 0.000 0.817 99 P CB 0.095 31.765 31.700 -0.050 0.000 0.785 100 V N -0.349 119.534 119.914 -0.053 0.000 2.343 100 V HA -0.217 3.901 4.120 -0.002 0.000 0.247 100 V C 2.390 178.434 176.094 -0.083 0.000 1.051 100 V CA 1.579 63.846 62.300 -0.056 0.000 1.036 100 V CB -1.212 30.595 31.823 -0.027 0.000 0.654 100 V HN 0.086 nan 8.190 nan 0.000 0.451 101 L N -0.286 120.891 121.223 -0.077 0.000 2.131 101 L HA -0.188 4.150 4.340 -0.002 0.000 0.210 101 L C 2.366 179.124 176.870 -0.187 0.000 1.092 101 L CA 1.423 56.191 54.840 -0.119 0.000 0.759 101 L CB -0.839 41.171 42.059 -0.081 0.000 0.903 101 L HN 0.354 nan 8.230 nan 0.000 0.435 102 D N -0.138 120.175 120.400 -0.145 0.000 2.104 102 D HA -0.246 4.393 4.640 -0.002 0.000 0.194 102 D C 2.150 178.345 176.300 -0.175 0.000 0.994 102 D CA 1.315 55.223 54.000 -0.154 0.000 0.830 102 D CB -0.103 40.635 40.800 -0.103 0.000 0.959 102 D HN 0.242 nan 8.370 nan 0.000 0.452 103 Q N 0.727 120.437 119.800 -0.150 0.000 2.079 103 Q HA -0.088 4.251 4.340 -0.002 0.000 0.200 103 Q C 2.029 177.895 176.000 -0.223 0.000 0.974 103 Q CA 1.020 56.730 55.803 -0.156 0.000 0.840 103 Q CB -0.311 28.350 28.738 -0.128 0.000 0.898 103 Q HN 0.096 nan 8.270 nan 0.000 0.430 104 V N 0.726 120.493 119.914 -0.244 0.000 2.255 104 V HA -0.299 3.819 4.120 -0.002 0.000 0.247 104 V C 2.524 178.377 176.094 -0.401 0.000 1.051 104 V CA 2.333 64.460 62.300 -0.289 0.000 1.018 104 V CB -0.667 31.027 31.823 -0.215 0.000 0.641 104 V HN 0.418 nan 8.190 nan 0.000 0.445 105 R N -0.328 119.808 120.500 -0.607 0.000 2.083 105 R HA -0.244 4.094 4.340 -0.002 0.000 0.237 105 R C 2.459 178.589 176.300 -0.283 0.000 1.137 105 R CA 2.196 57.803 56.100 -0.822 0.000 0.951 105 R CB -0.317 29.476 30.300 -0.846 0.000 0.851 105 R HN 0.685 nan 8.270 nan 0.000 0.434 106 E N 0.284 120.365 120.200 -0.198 0.000 2.085 106 E HA -0.264 4.084 4.350 -0.002 0.000 0.194 106 E C 1.869 178.457 176.600 -0.021 0.000 0.994 106 E CA 1.802 58.153 56.400 -0.082 0.000 0.801 106 E CB 0.052 29.700 29.700 -0.087 0.000 0.743 106 E HN 0.585 nan 8.360 nan 0.000 0.453 107 Q N -1.310 118.444 119.800 -0.076 0.000 2.402 107 Q HA 0.106 4.445 4.340 -0.002 0.000 0.206 107 Q C 1.263 177.348 176.000 0.143 0.000 0.919 107 Q CA 0.787 56.565 55.803 -0.041 0.000 0.923 107 Q CB 0.713 29.277 28.738 -0.289 0.000 1.048 107 Q HN 0.295 nan 8.270 nan 0.000 0.515 108 G N 0.893 109.834 108.800 0.234 0.000 2.141 108 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.242 108 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.242 108 G C -0.223 175.091 174.900 0.690 0.000 0.982 108 G CA 0.558 46.009 45.100 0.585 0.000 0.662 108 G HN 0.663 nan 8.290 nan 0.000 0.527 109 Y N -2.447 118.064 120.300 0.351 0.000 2.609 109 Y HA 0.722 5.271 4.550 -0.002 0.000 0.336 109 Y C 0.149 176.145 175.900 0.160 0.000 1.129 109 Y CA -1.197 57.039 58.100 0.227 0.000 1.040 109 Y CB 0.698 39.214 38.460 0.093 0.000 1.310 109 Y HN 0.707 nan 8.280 nan 0.000 0.460 110 G N 0.636 109.610 108.800 0.290 0.000 2.498 110 G HA2 0.672 4.631 3.960 -0.002 0.000 0.312 110 G HA3 0.672 4.631 3.960 -0.002 0.000 0.312 110 G C -1.716 173.321 174.900 0.228 0.000 1.230 110 G CA -1.006 44.187 45.100 0.155 0.000 0.968 110 G HN 0.701 nan 8.290 nan 0.000 0.481 111 E N -0.689 119.597 120.200 0.143 0.000 2.393 111 E HA 0.339 4.688 4.350 -0.002 0.000 0.273 111 E C -1.742 174.905 176.600 0.079 0.000 0.918 111 E CA -0.749 55.729 56.400 0.130 0.000 0.773 111 E CB 2.870 32.648 29.700 0.128 0.000 1.275 111 E HN 0.427 nan 8.360 nan 0.000 0.451 112 D N 1.443 121.885 120.400 0.069 0.000 2.454 112 D HA 0.119 4.758 4.640 -0.002 0.000 0.247 112 D C -1.206 175.124 176.300 0.051 0.000 1.129 112 D CA -0.565 53.467 54.000 0.054 0.000 0.877 112 D CB 0.496 41.327 40.800 0.052 0.000 1.082 112 D HN 0.222 nan 8.370 nan 0.000 0.537 113 N N 3.431 122.153 118.700 0.036 0.000 2.949 113 N HA 0.109 4.848 4.740 -0.002 0.000 0.243 113 N C -0.602 174.926 175.510 0.030 0.000 1.113 113 N CA -0.129 52.935 53.050 0.024 0.000 0.980 113 N CB -0.161 38.321 38.487 -0.009 0.000 1.256 113 N HN 0.472 nan 8.380 nan 0.000 0.508 114 E N 0.570 120.798 120.200 0.047 0.000 2.328 114 E HA -0.283 4.066 4.350 -0.002 0.000 0.233 114 E C -0.006 176.617 176.600 0.040 0.000 1.219 114 E CA 0.625 57.052 56.400 0.044 0.000 0.717 114 E CB -0.735 28.989 29.700 0.040 0.000 1.210 114 E HN 0.738 nan 8.360 nan 0.000 0.381 115 E N -0.133 120.092 120.200 0.042 0.000 2.250 115 E HA -0.056 4.293 4.350 -0.002 0.000 0.192 115 E C 1.815 178.444 176.600 0.048 0.000 0.986 115 E CA 0.540 56.970 56.400 0.051 0.000 0.849 115 E CB 0.171 29.905 29.700 0.057 0.000 0.797 115 E HN 0.352 nan 8.360 nan 0.000 0.482 116 Q N -0.005 119.813 119.800 0.030 0.000 2.304 116 Q HA 0.115 4.454 4.340 -0.002 0.000 0.204 116 Q C 0.296 176.313 176.000 0.028 0.000 0.936 116 Q CA 0.527 56.340 55.803 0.018 0.000 0.878 116 Q CB 0.791 29.529 28.738 -0.001 0.000 0.983 116 Q HN 0.002 nan 8.270 nan 0.000 0.516 117 E N 0.537 120.757 120.200 0.033 0.000 2.304 117 E HA 0.156 4.505 4.350 -0.002 0.000 0.277 117 E C -1.585 175.038 176.600 0.038 0.000 0.898 117 E CA -0.331 56.089 56.400 0.034 0.000 0.764 117 E CB 1.566 31.286 29.700 0.033 0.000 1.216 117 E HN -0.053 nan 8.360 nan 0.000 0.419 118 E N 1.007 121.228 120.200 0.035 0.000 2.502 118 E HA 0.243 4.592 4.350 -0.002 0.000 0.261 118 E C 0.974 177.598 176.600 0.041 0.000 0.974 118 E CA 1.783 58.204 56.400 0.036 0.000 0.936 118 E CB 0.446 30.164 29.700 0.030 0.000 0.926 118 E HN 0.797 nan 8.360 nan 0.000 0.459 119 G N 1.827 110.655 108.800 0.048 0.000 2.179 119 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.260 119 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.260 119 G C -0.219 174.723 174.900 0.070 0.000 0.977 119 G CA 0.299 45.432 45.100 0.056 0.000 0.641 119 G HN 0.422 nan 8.290 nan 0.000 0.533 120 L N 0.573 121.839 121.223 0.071 0.000 2.313 120 L HA 0.887 5.226 4.340 -0.002 0.000 0.283 120 L C 0.014 176.948 176.870 0.106 0.000 1.013 120 L CA -1.039 53.852 54.840 0.085 0.000 0.816 120 L CB 1.403 43.501 42.059 0.065 0.000 1.236 120 L HN 0.241 nan 8.230 nan 0.000 0.419 121 R N 4.259 124.850 120.500 0.152 0.000 2.686 121 R HA 0.779 5.117 4.340 -0.002 0.000 0.286 121 R C -1.786 174.628 176.300 0.189 0.000 0.969 121 R CA -0.487 55.714 56.100 0.169 0.000 0.898 121 R CB 1.706 32.146 30.300 0.233 0.000 1.183 121 R HN 0.799 nan 8.270 nan 0.000 0.456 122 C N 3.987 123.371 119.300 0.141 0.000 2.797 122 C HA 0.655 5.113 4.460 -0.002 0.000 0.306 122 C C -0.715 174.347 174.990 0.119 0.000 1.207 122 C CA -0.654 58.451 59.018 0.144 0.000 1.507 122 C CB 1.502 29.308 27.740 0.111 0.000 2.028 122 C HN 0.739 nan 8.230 nan 0.000 0.475 123 I N 2.076 122.723 120.570 0.128 0.000 2.545 123 I HA 0.757 4.926 4.170 -0.002 0.000 0.292 123 I C 0.014 176.191 176.117 0.100 0.000 1.040 123 I CA -0.129 61.233 61.300 0.103 0.000 1.068 123 I CB 1.712 39.736 38.000 0.040 0.000 1.251 123 I HN 0.786 nan 8.210 nan 0.000 0.424 124 A N 4.792 127.691 122.820 0.131 0.000 2.556 124 A HA 0.933 5.252 4.320 -0.002 0.000 0.294 124 A C -1.113 176.540 177.584 0.115 0.000 1.091 124 A CA -0.654 51.442 52.037 0.099 0.000 0.704 124 A CB 2.089 21.152 19.000 0.105 0.000 1.300 124 A HN 0.686 nan 8.150 nan 0.000 0.406 125 V N -1.657 118.280 119.914 0.039 0.000 2.962 125 V HA 0.887 5.005 4.120 -0.002 0.000 0.313 125 V C -3.009 173.038 176.094 -0.078 0.000 1.099 125 V CA -2.502 59.811 62.300 0.021 0.000 0.971 125 V CB 2.028 33.785 31.823 -0.110 0.000 1.028 125 V HN 0.755 nan 8.190 nan 0.000 0.430 126 P HA 0.327 nan 4.420 nan 0.000 0.275 126 P C -0.793 176.094 177.300 -0.688 0.000 1.227 126 P CA -0.086 62.626 63.100 -0.646 0.000 0.781 126 P CB 1.647 32.520 31.700 -1.379 0.000 0.906 127 V N 4.206 123.745 119.914 -0.624 0.000 2.448 127 V HA 0.355 4.474 4.120 -0.002 0.000 0.295 127 V C -0.064 175.687 176.094 -0.572 0.000 1.025 127 V CA -0.360 61.683 62.300 -0.428 0.000 0.859 127 V CB 0.703 32.416 31.823 -0.183 0.000 0.988 127 V HN 0.358 nan 8.190 nan 0.000 0.431 128 F N 3.363 123.138 119.950 -0.291 0.000 2.425 128 F HA 0.514 5.040 4.527 -0.002 0.000 0.331 128 F C 0.615 176.238 175.800 -0.296 0.000 1.085 128 F CA -0.838 56.892 58.000 -0.450 0.000 1.028 128 F CB 1.202 39.595 39.000 -1.011 0.000 1.177 128 F HN 0.659 nan 8.300 nan 0.000 0.487 129 D N 1.419 121.810 120.400 -0.015 0.000 2.478 129 D HA 0.115 4.754 4.640 -0.002 0.000 0.269 129 D C 1.167 177.486 176.300 0.032 0.000 1.232 129 D CA -0.594 53.420 54.000 0.024 0.000 1.059 129 D CB 0.351 41.195 40.800 0.073 0.000 1.104 129 D HN 0.641 nan 8.370 nan 0.000 0.566 130 R N -0.830 119.638 120.500 -0.055 0.000 2.293 130 R HA -0.068 4.270 4.340 -0.002 0.000 0.219 130 R C 0.822 176.960 176.300 -0.269 0.000 1.091 130 R CA 0.938 56.928 56.100 -0.182 0.000 1.004 130 R CB -0.671 29.384 30.300 -0.409 0.000 0.865 130 R HN 0.307 nan 8.270 nan 0.000 0.469 131 F N 0.360 120.395 119.950 0.141 0.000 2.695 131 F HA 0.389 4.915 4.527 -0.002 0.000 0.303 131 F C 1.513 177.379 175.800 0.111 0.000 1.091 131 F CA 0.207 58.278 58.000 0.118 0.000 1.300 131 F CB 0.809 39.853 39.000 0.073 0.000 1.071 131 F HN 0.288 nan 8.300 nan 0.000 0.578 132 G N 0.557 109.447 108.800 0.149 0.000 2.141 132 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.242 132 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.242 132 G C -0.030 174.932 174.900 0.104 0.000 0.982 132 G CA 0.069 45.121 45.100 -0.080 0.000 0.662 132 G HN 0.141 nan 8.290 nan 0.000 0.527 133 V N 1.122 121.140 119.914 0.172 0.000 2.546 133 V HA 0.445 4.564 4.120 -0.002 0.000 0.284 133 V C 1.216 177.371 176.094 0.101 0.000 1.050 133 V CA -0.684 61.719 62.300 0.171 0.000 0.981 133 V CB 1.826 33.731 31.823 0.137 0.000 0.990 133 V HN 0.267 nan 8.190 nan 0.000 0.474 134 V N 6.757 126.670 119.914 -0.001 0.000 2.425 134 V HA 0.038 4.157 4.120 -0.002 0.000 0.276 134 V C 1.161 177.172 176.094 -0.138 0.000 1.017 134 V CA 0.555 62.688 62.300 -0.279 0.000 1.062 134 V CB 0.113 31.741 31.823 -0.324 0.000 0.997 134 V HN 0.871 nan 8.190 nan 0.000 0.476 135 I N 2.213 122.692 120.570 -0.151 0.000 3.854 135 I HA 0.687 4.855 4.170 -0.002 0.000 0.312 135 I C 0.800 176.875 176.117 -0.071 0.000 1.273 135 I CA 0.402 61.660 61.300 -0.069 0.000 1.298 135 I CB 0.263 38.243 38.000 -0.033 0.000 1.071 135 I HN 0.538 nan 8.210 nan 0.000 0.428 136 A N 0.565 123.315 122.820 -0.116 0.000 2.599 136 A HA 0.812 5.131 4.320 -0.002 0.000 0.290 136 A C -0.645 176.876 177.584 -0.105 0.000 1.101 136 A CA -0.177 51.815 52.037 -0.073 0.000 0.674 136 A CB 0.795 19.773 19.000 -0.037 0.000 1.277 136 A HN 0.225 nan 8.150 nan 0.000 0.419 137 G N -0.631 108.146 108.800 -0.039 0.000 2.448 137 G HA2 0.634 4.592 3.960 -0.002 0.000 0.324 137 G HA3 0.634 4.592 3.960 -0.002 0.000 0.324 137 G C -1.560 173.351 174.900 0.019 0.000 1.203 137 G CA -0.446 44.638 45.100 -0.026 0.000 0.954 137 G HN 1.170 nan 8.290 nan 0.000 0.480 138 L N 2.302 123.528 121.223 0.005 0.000 2.325 138 L HA 0.758 5.097 4.340 -0.002 0.000 0.281 138 L C 0.235 177.124 176.870 0.031 0.000 1.004 138 L CA -0.560 54.294 54.840 0.023 0.000 0.823 138 L CB 1.612 43.667 42.059 -0.007 0.000 1.236 138 L HN 0.655 nan 8.230 nan 0.000 0.415 139 S N 4.978 120.713 115.700 0.058 0.000 2.634 139 S HA 0.807 5.275 4.470 -0.002 0.000 0.296 139 S C -0.781 173.838 174.600 0.031 0.000 1.104 139 S CA -0.758 57.481 58.200 0.064 0.000 0.920 139 S CB 1.683 64.953 63.200 0.116 0.000 1.111 139 S HN 0.676 nan 8.310 nan 0.000 0.493 140 I N 2.051 122.641 120.570 0.033 0.000 2.582 140 I HA 0.444 4.612 4.170 -0.002 0.000 0.292 140 I C 0.092 176.267 176.117 0.095 0.000 1.066 140 I CA -0.441 60.851 61.300 -0.013 0.000 1.053 140 I CB 2.373 40.291 38.000 -0.138 0.000 1.241 140 I HN 1.044 nan 8.210 nan 0.000 0.421 141 S N 5.757 121.507 115.700 0.083 0.000 2.584 141 S HA 0.432 4.901 4.470 -0.002 0.000 0.270 141 S C -0.700 174.091 174.600 0.317 0.000 1.346 141 S CA -0.191 58.111 58.200 0.169 0.000 1.018 141 S CB 1.071 64.332 63.200 0.101 0.000 0.899 141 S HN 0.472 nan 8.310 nan 0.000 0.542 142 F N 1.797 121.848 119.950 0.169 0.000 2.588 142 F HA 0.484 5.010 4.527 -0.002 0.000 0.318 142 F C -2.746 173.129 175.800 0.126 0.000 1.155 142 F CA -2.232 55.893 58.000 0.209 0.000 0.967 142 F CB 2.207 41.317 39.000 0.183 0.000 1.236 142 F HN 0.422 nan 8.300 nan 0.000 0.455 143 P HA 0.063 nan 4.420 nan 0.000 0.276 143 P C 0.167 177.490 177.300 0.038 0.000 1.264 143 P CA 0.274 63.299 63.100 -0.126 0.000 0.769 143 P CB 1.557 33.119 31.700 -0.231 0.000 0.840 144 T N 3.403 118.048 114.554 0.152 0.000 2.623 144 T HA -0.075 4.273 4.350 -0.002 0.000 0.254 144 T C 1.880 176.671 174.700 0.151 0.000 1.075 144 T CA 0.789 63.014 62.100 0.208 0.000 1.177 144 T CB -0.775 68.182 68.868 0.149 0.000 0.869 144 T HN 0.237 nan 8.240 nan 0.000 0.403 145 L N 0.620 121.897 121.223 0.089 0.000 2.386 145 L HA -0.117 4.221 4.340 -0.002 0.000 0.220 145 L C 1.301 178.219 176.870 0.080 0.000 1.115 145 L CA 0.967 55.848 54.840 0.068 0.000 0.780 145 L CB -0.296 41.786 42.059 0.039 0.000 0.902 145 L HN 0.223 nan 8.230 nan 0.000 0.442 146 R N 0.052 120.599 120.500 0.079 0.000 2.275 146 R HA 0.287 4.626 4.340 -0.002 0.000 0.326 146 R C -1.303 175.085 176.300 0.146 0.000 0.973 146 R CA -0.308 55.813 56.100 0.035 0.000 0.854 146 R CB 0.477 30.720 30.300 -0.096 0.000 1.156 146 R HN -0.096 nan 8.270 nan 0.000 0.487 147 F N 2.913 122.907 119.950 0.074 0.000 2.529 147 F HA 0.651 5.177 4.527 -0.002 0.000 0.320 147 F C -1.142 174.726 175.800 0.114 0.000 1.118 147 F CA -0.386 57.739 58.000 0.208 0.000 0.915 147 F CB 2.237 41.361 39.000 0.206 0.000 1.161 147 F HN 0.531 nan 8.300 nan 0.000 0.445 148 S N 4.310 119.507 115.700 -0.837 0.000 2.619 148 S HA 0.257 4.726 4.470 -0.002 0.000 0.280 148 S C 0.342 174.283 174.600 -1.099 0.000 1.150 148 S CA -0.506 57.265 58.200 -0.715 0.000 0.978 148 S CB 1.520 64.498 63.200 -0.369 0.000 1.041 148 S HN 0.826 nan 8.310 nan 0.000 0.485 149 E N 3.220 122.933 120.200 -0.811 0.000 2.153 149 E HA -0.104 4.244 4.350 -0.002 0.000 0.194 149 E C 1.269 177.725 176.600 -0.241 0.000 0.988 149 E CA 1.890 58.058 56.400 -0.386 0.000 0.811 149 E CB 0.008 29.693 29.700 -0.025 0.000 0.746 149 E HN 0.776 nan 8.360 nan 0.000 0.466 150 E N -0.139 119.931 120.200 -0.217 0.000 2.077 150 E HA -0.135 4.214 4.350 -0.002 0.000 0.193 150 E C 2.069 178.562 176.600 -0.179 0.000 0.989 150 E CA 1.289 57.600 56.400 -0.148 0.000 0.800 150 E CB -0.187 29.443 29.700 -0.117 0.000 0.746 150 E HN 0.157 nan 8.360 nan 0.000 0.452 151 R N 0.314 120.655 120.500 -0.264 0.000 2.073 151 R HA -0.146 4.192 4.340 -0.002 0.000 0.234 151 R C 2.289 178.413 176.300 -0.292 0.000 1.134 151 R CA 1.146 57.018 56.100 -0.380 0.000 0.952 151 R CB -0.364 29.581 30.300 -0.591 0.000 0.850 151 R HN 0.210 nan 8.270 nan 0.000 0.433 152 L N 1.316 122.499 121.223 -0.066 0.000 1.990 152 L HA -0.242 4.097 4.340 -0.002 0.000 0.213 152 L C 2.163 178.958 176.870 -0.126 0.000 1.072 152 L CA 1.888 56.665 54.840 -0.104 0.000 0.755 152 L CB -0.555 41.357 42.059 -0.245 0.000 0.889 152 L HN 0.234 nan 8.230 nan 0.000 0.432 153 Q N -0.276 119.461 119.800 -0.105 0.000 2.124 153 Q HA -0.264 4.075 4.340 -0.002 0.000 0.202 153 Q C 2.216 178.215 176.000 -0.002 0.000 0.977 153 Q CA 1.943 57.714 55.803 -0.053 0.000 0.850 153 Q CB -0.308 28.422 28.738 -0.014 0.000 0.901 153 Q HN 0.775 nan 8.270 nan 0.000 0.429 154 E N -0.393 119.810 120.200 0.005 0.000 2.077 154 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 154 E C 1.523 178.239 176.600 0.194 0.000 0.989 154 E CA 0.807 57.252 56.400 0.076 0.000 0.800 154 E CB -0.021 29.713 29.700 0.057 0.000 0.746 154 E HN 0.245 nan 8.360 nan 0.000 0.452 155 Y N 0.143 120.435 120.300 -0.013 0.000 2.181 155 Y HA -0.143 4.406 4.550 -0.002 0.000 0.288 155 Y C 2.368 178.221 175.900 -0.079 0.000 1.146 155 Y CA 0.668 58.758 58.100 -0.016 0.000 1.164 155 Y CB -0.715 37.780 38.460 0.058 0.000 0.982 155 Y HN 0.005 nan 8.280 nan 0.000 0.515 156 V N -0.335 119.590 119.914 0.018 0.000 2.358 156 V HA -0.281 3.838 4.120 -0.002 0.000 0.246 156 V C 2.544 178.607 176.094 -0.052 0.000 1.047 156 V CA 1.590 63.798 62.300 -0.153 0.000 1.035 156 V CB -1.326 30.318 31.823 -0.299 0.000 0.658 156 V HN 0.390 nan 8.190 nan 0.000 0.452 157 A N -0.520 122.338 122.820 0.063 0.000 1.902 157 A HA -0.219 4.099 4.320 -0.002 0.000 0.217 157 A C 2.228 179.874 177.584 0.105 0.000 1.181 157 A CA 2.165 54.279 52.037 0.129 0.000 0.623 157 A CB -0.448 18.615 19.000 0.105 0.000 0.818 157 A HN 0.499 nan 8.150 nan 0.000 0.443 158 M N -0.776 118.864 119.600 0.066 0.000 2.200 158 M HA -0.024 4.454 4.480 -0.002 0.000 0.265 158 M C 2.100 178.407 176.300 0.013 0.000 1.066 158 M CA 1.053 56.375 55.300 0.037 0.000 1.127 158 M CB -0.446 32.160 32.600 0.010 0.000 1.379 158 M HN 0.351 nan 8.290 nan 0.000 0.420 159 L N -0.709 120.497 121.223 -0.029 0.000 2.012 159 L HA -0.274 4.065 4.340 -0.002 0.000 0.210 159 L C 2.724 179.593 176.870 -0.002 0.000 1.073 159 L CA 1.200 56.003 54.840 -0.061 0.000 0.748 159 L CB -0.945 41.032 42.059 -0.136 0.000 0.891 159 L HN 0.356 nan 8.230 nan 0.000 0.431 160 H N -0.505 118.600 119.070 0.058 0.000 2.353 160 H HA -0.136 4.419 4.556 -0.002 0.000 0.300 160 H C 2.360 177.726 175.328 0.064 0.000 1.090 160 H CA 1.935 58.029 56.048 0.076 0.000 1.327 160 H CB -0.536 29.284 29.762 0.097 0.000 1.383 160 H HN 0.311 nan 8.280 nan 0.000 0.508 161 T N 0.949 115.611 114.554 0.180 0.000 2.652 161 T HA -0.175 4.174 4.350 -0.002 0.000 0.267 161 T C 2.314 177.063 174.700 0.081 0.000 1.039 161 T CA 1.638 63.802 62.100 0.107 0.000 1.153 161 T CB -0.557 68.356 68.868 0.074 0.000 0.863 161 T HN 0.462 nan 8.240 nan 0.000 0.428 162 A N 1.571 124.427 122.820 0.060 0.000 1.883 162 A HA 0.082 4.401 4.320 -0.002 0.000 0.217 162 A C 2.684 180.299 177.584 0.051 0.000 1.186 162 A CA 2.094 54.154 52.037 0.039 0.000 0.624 162 A CB -1.263 17.744 19.000 0.012 0.000 0.822 162 A HN 0.532 nan 8.150 nan 0.000 0.444 163 A N -0.496 122.364 122.820 0.067 0.000 1.902 163 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 163 A C 2.245 179.895 177.584 0.111 0.000 1.181 163 A CA 1.830 53.909 52.037 0.070 0.000 0.623 163 A CB -0.527 18.516 19.000 0.072 0.000 0.818 163 A HN 0.581 nan 8.150 nan 0.000 0.443 164 R N 0.017 120.602 120.500 0.141 0.000 2.083 164 R HA -0.180 4.159 4.340 -0.002 0.000 0.237 164 R C 2.097 178.464 176.300 0.111 0.000 1.137 164 R CA 2.018 58.207 56.100 0.149 0.000 0.951 164 R CB -0.252 30.119 30.300 0.119 0.000 0.851 164 R HN 0.546 nan 8.270 nan 0.000 0.434 165 K N 0.120 120.566 120.400 0.078 0.000 2.026 165 K HA -0.117 4.202 4.320 -0.002 0.000 0.208 165 K C 2.167 178.799 176.600 0.053 0.000 1.048 165 K CA 1.767 58.086 56.287 0.054 0.000 0.929 165 K CB -0.211 32.312 32.500 0.039 0.000 0.713 165 K HN 0.231 nan 8.250 nan 0.000 0.439 166 I N 1.056 121.657 120.570 0.052 0.000 2.163 166 I HA -0.312 3.856 4.170 -0.002 0.000 0.243 166 I C 2.329 178.480 176.117 0.056 0.000 1.085 166 I CA 1.181 62.505 61.300 0.040 0.000 1.347 166 I CB -0.325 37.691 38.000 0.027 0.000 1.044 166 I HN 0.072 nan 8.210 nan 0.000 0.408 167 S N 0.729 116.485 115.700 0.093 0.000 2.359 167 S HA -0.198 4.271 4.470 -0.002 0.000 0.224 167 S C 2.303 177.003 174.600 0.168 0.000 1.035 167 S CA 1.396 59.688 58.200 0.154 0.000 1.018 167 S CB -0.471 62.890 63.200 0.268 0.000 0.876 167 S HN 0.554 nan 8.310 nan 0.000 0.448 168 A N 1.304 124.203 122.820 0.132 0.000 1.917 168 A HA -0.231 4.087 4.320 -0.002 0.000 0.219 168 A C 2.034 179.642 177.584 0.040 0.000 1.182 168 A CA 1.729 53.807 52.037 0.069 0.000 0.633 168 A CB -0.705 18.317 19.000 0.038 0.000 0.819 168 A HN 0.590 nan 8.150 nan 0.000 0.448 169 Q N -1.386 118.436 119.800 0.037 0.000 2.369 169 Q HA 0.034 4.372 4.340 -0.002 0.000 0.206 169 Q C 1.593 177.603 176.000 0.017 0.000 0.963 169 Q CA 0.779 56.593 55.803 0.019 0.000 0.894 169 Q CB -0.073 28.674 28.738 0.015 0.000 0.965 169 Q HN 0.523 nan 8.270 nan 0.000 0.475 170 M N -1.639 117.980 119.600 0.032 0.000 2.541 170 M HA 0.143 4.621 4.480 -0.002 0.000 0.252 170 M C 1.149 177.454 176.300 0.009 0.000 1.125 170 M CA 0.923 56.237 55.300 0.023 0.000 1.091 170 M CB 0.151 32.773 32.600 0.037 0.000 1.420 170 M HN 0.374 nan 8.290 nan 0.000 0.486 171 G N -0.413 108.395 108.800 0.015 0.000 2.163 171 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.213 171 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.213 171 G C 0.021 174.922 174.900 0.002 0.000 0.991 171 G CA -0.034 45.054 45.100 -0.021 0.000 0.653 171 G HN 0.415 nan 8.290 nan 0.000 0.518 172 Y N 0.000 120.256 120.300 -0.074 0.000 2.660 172 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 172 Y CA 0.000 58.056 58.100 -0.074 0.000 1.940 172 Y CB 0.000 38.451 38.460 -0.016 0.000 1.050 172 Y HN 0.000 nan 8.280 nan 0.000 0.758