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 3isf_1_F DATA FIRST_RESID 2 DATA SEQUENCE KGDKKVIQHL NKILGNELIA INQYFLHSRM WNDWGLKRLG AHEYHESIDE DATA SEQUENCE MKHADKLIER ILFLEGLPNL QDLGKLLIGE NTQEMLQCDL NLELKATKDL DATA SEQUENCE REAIVHCEQV HDYVSRDLLK DILESEEEHI DYLETQLGLI QKVGLENYLQ DATA SEQUENCE SHMHE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.535 176.600 -0.109 0.000 0.988 2 K CA 0.000 56.216 56.287 -0.118 0.000 0.838 2 K CB 0.000 32.456 32.500 -0.073 0.000 1.064 3 G N 1.812 110.549 108.800 -0.106 0.000 2.636 3 G HA2 0.106 4.057 3.960 -0.016 0.000 0.246 3 G HA3 0.106 4.057 3.960 -0.016 0.000 0.246 3 G C -0.542 174.341 174.900 -0.028 0.000 1.216 3 G CA -0.253 44.811 45.100 -0.060 0.000 0.854 3 G HN 0.747 nan 8.290 nan 0.000 0.572 4 D N -0.715 119.681 120.400 -0.006 0.000 2.493 4 D HA -0.020 4.611 4.640 -0.016 0.000 0.240 4 D C 1.553 177.885 176.300 0.053 0.000 1.142 4 D CA 0.177 54.194 54.000 0.028 0.000 0.872 4 D CB 0.740 41.571 40.800 0.052 0.000 1.173 4 D HN 0.408 nan 8.370 nan 0.000 0.467 5 K N 2.519 122.942 120.400 0.038 0.000 2.063 5 K HA -0.219 4.092 4.320 -0.016 0.000 0.208 5 K C 1.293 177.905 176.600 0.020 0.000 1.048 5 K CA 1.305 57.602 56.287 0.018 0.000 0.928 5 K CB 0.145 32.643 32.500 -0.003 0.000 0.713 5 K HN 0.298 nan 8.250 nan 0.000 0.442 6 K N 0.002 120.429 120.400 0.045 0.000 2.296 6 K HA -0.010 4.300 4.320 -0.016 0.000 0.200 6 K C 1.787 178.457 176.600 0.117 0.000 1.048 6 K CA 0.490 56.746 56.287 -0.052 0.000 0.966 6 K CB 0.157 32.480 32.500 -0.295 0.000 0.754 6 K HN -0.055 nan 8.250 nan 0.000 0.466 7 V N 1.361 121.447 119.914 0.287 0.000 2.255 7 V HA -0.273 3.838 4.120 -0.016 0.000 0.247 7 V C 2.023 178.219 176.094 0.170 0.000 1.051 7 V CA 1.786 64.255 62.300 0.282 0.000 1.018 7 V CB -0.386 31.534 31.823 0.162 0.000 0.641 7 V HN 0.251 nan 8.190 nan 0.000 0.445 8 I N -0.519 120.107 120.570 0.094 0.000 2.208 8 I HA -0.335 3.826 4.170 -0.016 0.000 0.245 8 I C 2.691 178.827 176.117 0.031 0.000 1.097 8 I CA 1.678 63.010 61.300 0.053 0.000 1.363 8 I CB -0.441 37.573 38.000 0.023 0.000 1.051 8 I HN 0.366 nan 8.210 nan 0.000 0.413 9 Q N -0.192 119.600 119.800 -0.012 0.000 2.061 9 Q HA -0.249 4.082 4.340 -0.016 0.000 0.204 9 Q C 2.342 178.293 176.000 -0.081 0.000 0.984 9 Q CA 1.642 57.396 55.803 -0.082 0.000 0.846 9 Q CB -0.245 28.388 28.738 -0.176 0.000 0.902 9 Q HN 0.572 nan 8.270 nan 0.000 0.421 10 H N 0.333 119.389 119.070 -0.023 0.000 2.319 10 H HA -0.137 4.411 4.556 -0.014 0.000 0.299 10 H C 2.228 177.563 175.328 0.012 0.000 1.092 10 H CA 1.405 57.450 56.048 -0.005 0.000 1.302 10 H CB -0.242 29.530 29.762 0.017 0.000 1.373 10 H HN 0.247 nan 8.280 nan 0.000 0.497 11 L N 0.511 121.824 121.223 0.151 0.000 2.042 11 L HA -0.194 4.136 4.340 -0.016 0.000 0.210 11 L C 2.286 179.192 176.870 0.060 0.000 1.076 11 L CA 0.962 55.858 54.840 0.093 0.000 0.749 11 L CB -0.385 41.723 42.059 0.081 0.000 0.893 11 L HN 0.235 nan 8.230 nan 0.000 0.432 12 N N 0.107 118.831 118.700 0.039 0.000 2.331 12 N HA -0.161 4.570 4.740 -0.016 0.000 0.180 12 N C 1.777 177.294 175.510 0.012 0.000 1.019 12 N CA 0.938 53.999 53.050 0.017 0.000 0.881 12 N CB 0.054 38.541 38.487 -0.001 0.000 0.972 12 N HN 0.347 nan 8.380 nan 0.000 0.435 13 K N 0.676 121.085 120.400 0.015 0.000 2.062 13 K HA 0.006 4.317 4.320 -0.016 0.000 0.205 13 K C 1.677 178.297 176.600 0.033 0.000 1.051 13 K CA 0.648 56.943 56.287 0.014 0.000 0.941 13 K CB 0.131 32.634 32.500 0.006 0.000 0.719 13 K HN -0.054 nan 8.250 nan 0.000 0.440 14 I N 1.738 122.341 120.570 0.054 0.000 2.361 14 I HA -0.223 3.938 4.170 -0.016 0.000 0.251 14 I C 2.293 178.433 176.117 0.039 0.000 1.133 14 I CA 0.801 62.131 61.300 0.050 0.000 1.413 14 I CB -1.181 36.852 38.000 0.053 0.000 1.073 14 I HN 0.266 nan 8.210 nan 0.000 0.424 15 L N 1.692 122.937 121.223 0.035 0.000 2.046 15 L HA -0.020 4.311 4.340 -0.016 0.000 0.208 15 L C 2.409 179.286 176.870 0.012 0.000 1.077 15 L CA 2.168 57.024 54.840 0.028 0.000 0.747 15 L CB -1.292 40.782 42.059 0.025 0.000 0.896 15 L HN 0.199 nan 8.230 nan 0.000 0.432 16 G N -0.647 108.156 108.800 0.005 0.000 2.422 16 G HA2 -0.303 3.648 3.960 -0.016 0.000 0.218 16 G HA3 -0.303 3.648 3.960 -0.016 0.000 0.218 16 G C 1.413 176.307 174.900 -0.009 0.000 1.146 16 G CA 0.842 45.937 45.100 -0.007 0.000 0.769 16 G HN 0.472 nan 8.290 nan 0.000 0.547 17 N N 0.900 119.602 118.700 0.004 0.000 2.120 17 N HA -0.071 4.660 4.740 -0.016 0.000 0.188 17 N C 2.145 177.650 175.510 -0.008 0.000 1.024 17 N CA 1.069 54.121 53.050 0.004 0.000 0.852 17 N CB -0.281 38.222 38.487 0.026 0.000 1.003 17 N HN 0.310 nan 8.380 nan 0.000 0.424 18 E N 1.075 121.282 120.200 0.013 0.000 2.085 18 E HA -0.118 4.222 4.350 -0.016 0.000 0.194 18 E C 2.260 178.837 176.600 -0.038 0.000 0.994 18 E CA 0.605 57.013 56.400 0.014 0.000 0.801 18 E CB -0.427 29.307 29.700 0.057 0.000 0.743 18 E HN 0.409 nan 8.360 nan 0.000 0.453 19 L N 0.483 121.683 121.223 -0.038 0.000 2.083 19 L HA -0.145 4.186 4.340 -0.016 0.000 0.209 19 L C 2.607 179.424 176.870 -0.089 0.000 1.083 19 L CA 0.803 55.608 54.840 -0.059 0.000 0.752 19 L CB -0.487 41.545 42.059 -0.045 0.000 0.899 19 L HN 0.067 nan 8.230 nan 0.000 0.433 20 I N 0.222 120.737 120.570 -0.090 0.000 2.127 20 I HA -0.313 3.848 4.170 -0.016 0.000 0.241 20 I C 2.878 178.864 176.117 -0.219 0.000 1.075 20 I CA 1.348 62.577 61.300 -0.118 0.000 1.334 20 I CB -0.548 37.401 38.000 -0.087 0.000 1.040 20 I HN 0.213 nan 8.210 nan 0.000 0.405 21 A N 1.054 123.701 122.820 -0.288 0.000 1.908 21 A HA -0.196 4.115 4.320 -0.016 0.000 0.218 21 A C 2.305 179.517 177.584 -0.619 0.000 1.181 21 A CA 1.587 53.232 52.037 -0.654 0.000 0.627 21 A CB -0.919 17.787 19.000 -0.490 0.000 0.818 21 A HN 0.380 nan 8.150 nan 0.000 0.445 22 I N 0.088 120.498 120.570 -0.267 0.000 2.113 22 I HA -0.349 3.811 4.170 -0.016 0.000 0.242 22 I C 2.178 178.246 176.117 -0.083 0.000 1.064 22 I CA 1.837 63.060 61.300 -0.128 0.000 1.320 22 I CB -0.467 37.480 38.000 -0.088 0.000 1.028 22 I HN 0.320 nan 8.210 nan 0.000 0.406 23 N N 0.079 118.710 118.700 -0.116 0.000 2.216 23 N HA -0.200 4.531 4.740 -0.016 0.000 0.183 23 N C 1.716 177.184 175.510 -0.070 0.000 1.017 23 N CA 0.883 53.895 53.050 -0.062 0.000 0.861 23 N CB -0.313 38.125 38.487 -0.081 0.000 0.986 23 N HN 0.437 nan 8.380 nan 0.000 0.428 24 Q N -0.599 119.089 119.800 -0.188 0.000 2.079 24 Q HA -0.136 4.195 4.340 -0.016 0.000 0.200 24 Q C 1.126 177.046 176.000 -0.133 0.000 0.974 24 Q CA 1.206 56.853 55.803 -0.260 0.000 0.840 24 Q CB -0.055 28.511 28.738 -0.288 0.000 0.898 24 Q HN 0.349 nan 8.270 nan 0.000 0.430 25 Y N -0.693 119.591 120.300 -0.027 0.000 2.263 25 Y HA -0.127 4.417 4.550 -0.009 0.000 0.292 25 Y C 1.938 177.884 175.900 0.077 0.000 1.130 25 Y CA 0.304 58.454 58.100 0.082 0.000 1.179 25 Y CB -0.975 37.565 38.460 0.132 0.000 0.998 25 Y HN 0.187 nan 8.280 nan 0.000 0.532 26 F N -0.074 119.936 119.950 0.101 0.000 2.102 26 F HA -0.210 4.308 4.527 -0.015 0.000 0.298 26 F C 2.281 178.107 175.800 0.044 0.000 1.105 26 F CA 1.124 59.163 58.000 0.066 0.000 1.239 26 F CB -0.422 38.584 39.000 0.011 0.000 0.991 26 F HN 0.044 nan 8.300 nan 0.000 0.474 27 L N -0.153 121.151 121.223 0.134 0.000 2.056 27 L HA -0.203 4.128 4.340 -0.016 0.000 0.207 27 L C 2.313 179.157 176.870 -0.044 0.000 1.078 27 L CA 2.027 56.880 54.840 0.022 0.000 0.749 27 L CB -1.222 40.819 42.059 -0.030 0.000 0.901 27 L HN 0.221 nan 8.230 nan 0.000 0.433 28 H N -1.691 117.312 119.070 -0.112 0.000 2.352 28 H HA -0.185 4.364 4.556 -0.012 0.000 0.299 28 H C 2.450 177.630 175.328 -0.247 0.000 1.097 28 H CA 1.227 57.077 56.048 -0.330 0.000 1.311 28 H CB -0.001 29.595 29.762 -0.276 0.000 1.377 28 H HN 0.480 nan 8.280 nan 0.000 0.504 29 S N 0.444 116.214 115.700 0.117 0.000 2.359 29 S HA -0.215 4.246 4.470 -0.016 0.000 0.223 29 S C 2.156 176.751 174.600 -0.008 0.000 1.039 29 S CA 1.519 59.798 58.200 0.132 0.000 1.042 29 S CB 0.001 63.172 63.200 -0.048 0.000 0.915 29 S HN 0.227 nan 8.310 nan 0.000 0.439 30 R N 0.316 120.728 120.500 -0.146 0.000 2.193 30 R HA 0.307 4.638 4.340 -0.016 0.000 0.213 30 R C 2.309 178.487 176.300 -0.204 0.000 1.055 30 R CA 0.983 56.994 56.100 -0.149 0.000 0.995 30 R CB -0.512 29.717 30.300 -0.118 0.000 0.893 30 R HN 0.520 nan 8.270 nan 0.000 0.459 31 M N -1.632 117.774 119.600 -0.324 0.000 2.099 31 M HA -0.170 4.301 4.480 -0.016 0.000 0.262 31 M C 1.338 177.173 176.300 -0.776 0.000 1.067 31 M CA 1.348 56.230 55.300 -0.697 0.000 1.124 31 M CB -0.264 31.830 32.600 -0.844 0.000 1.353 31 M HN 0.165 nan 8.290 nan 0.000 0.410 32 W N 1.385 122.461 121.300 -0.372 0.000 2.335 32 W HA -0.170 4.483 4.660 -0.012 0.000 0.311 32 W C 2.068 178.555 176.519 -0.053 0.000 1.213 32 W CA 1.436 58.721 57.345 -0.101 0.000 1.274 32 W CB -1.519 27.957 29.460 0.026 0.000 1.148 32 W HN 0.419 nan 8.180 nan 0.000 0.498 33 N N 0.048 118.818 118.700 0.117 0.000 2.084 33 N HA -0.218 4.513 4.740 -0.016 0.000 0.190 33 N C 1.376 176.904 175.510 0.030 0.000 1.030 33 N CA 1.526 54.611 53.050 0.059 0.000 0.849 33 N CB -0.568 37.917 38.487 -0.004 0.000 1.012 33 N HN -0.038 nan 8.380 nan 0.000 0.423 34 D N 0.548 120.904 120.400 -0.074 0.000 2.126 34 D HA -0.204 4.427 4.640 -0.016 0.000 0.190 34 D C 1.204 177.550 176.300 0.078 0.000 1.001 34 D CA 1.256 55.206 54.000 -0.083 0.000 0.841 34 D CB -0.102 40.533 40.800 -0.274 0.000 0.949 34 D HN 0.335 nan 8.370 nan 0.000 0.446 35 W N -0.056 121.305 121.300 0.102 0.000 2.937 35 W HA 0.337 4.988 4.660 -0.015 0.000 0.245 35 W C 1.684 178.261 176.519 0.097 0.000 1.306 35 W CA 1.084 58.491 57.345 0.103 0.000 1.470 35 W CB -0.787 28.758 29.460 0.141 0.000 1.132 35 W HN 0.319 nan 8.180 nan 0.000 0.675 36 G N 0.427 109.393 108.800 0.276 0.000 2.132 36 G HA2 -0.285 3.666 3.960 -0.016 0.000 0.234 36 G HA3 -0.285 3.666 3.960 -0.016 0.000 0.234 36 G C 0.051 175.055 174.900 0.173 0.000 0.989 36 G CA -0.247 44.966 45.100 0.188 0.000 0.676 36 G HN 0.192 nan 8.290 nan 0.000 0.522 37 L N 0.402 121.763 121.223 0.231 0.000 2.598 37 L HA 0.330 4.660 4.340 -0.016 0.000 0.241 37 L C 1.811 178.744 176.870 0.104 0.000 1.244 37 L CA -0.442 54.491 54.840 0.154 0.000 1.198 37 L CB 0.321 42.500 42.059 0.199 0.000 1.448 37 L HN 0.114 nan 8.230 nan 0.000 0.406 38 K N 0.409 120.862 120.400 0.088 0.000 2.211 38 K HA -0.147 4.163 4.320 -0.016 0.000 0.203 38 K C 2.062 178.696 176.600 0.058 0.000 1.050 38 K CA 0.971 57.302 56.287 0.074 0.000 0.945 38 K CB 0.085 32.627 32.500 0.070 0.000 0.732 38 K HN 0.353 nan 8.250 nan 0.000 0.451 39 R N 0.996 121.522 120.500 0.043 0.000 2.090 39 R HA -0.013 4.318 4.340 -0.016 0.000 0.228 39 R C 2.088 178.443 176.300 0.091 0.000 1.110 39 R CA 0.776 56.912 56.100 0.060 0.000 0.973 39 R CB -0.056 30.238 30.300 -0.010 0.000 0.869 39 R HN 0.104 nan 8.270 nan 0.000 0.440 40 L N -0.441 120.762 121.223 -0.033 0.000 2.093 40 L HA -0.048 4.283 4.340 -0.016 0.000 0.208 40 L C 2.447 179.286 176.870 -0.052 0.000 1.085 40 L CA 1.369 56.015 54.840 -0.323 0.000 0.755 40 L CB -0.551 40.828 42.059 -1.135 0.000 0.904 40 L HN 0.444 nan 8.230 nan 0.000 0.435 41 G N -0.690 108.167 108.800 0.097 0.000 2.418 41 G HA2 -0.247 3.704 3.960 -0.016 0.000 0.217 41 G HA3 -0.247 3.704 3.960 -0.016 0.000 0.217 41 G C 1.732 176.711 174.900 0.132 0.000 1.158 41 G CA 0.770 45.996 45.100 0.210 0.000 0.771 41 G HN 0.470 nan 8.290 nan 0.000 0.545 42 A N 0.243 123.121 122.820 0.095 0.000 1.898 42 A HA -0.044 4.267 4.320 -0.016 0.000 0.216 42 A C 2.058 179.752 177.584 0.184 0.000 1.181 42 A CA 1.975 54.065 52.037 0.089 0.000 0.620 42 A CB -0.772 18.293 19.000 0.108 0.000 0.819 42 A HN 0.539 nan 8.150 nan 0.000 0.442 43 H N -0.579 118.564 119.070 0.122 0.000 2.321 43 H HA -0.151 4.395 4.556 -0.016 0.000 0.300 43 H C 2.067 177.412 175.328 0.029 0.000 1.087 43 H CA 2.111 58.205 56.048 0.076 0.000 1.319 43 H CB -0.001 29.749 29.762 -0.020 0.000 1.379 43 H HN 0.512 nan 8.280 nan 0.000 0.501 44 E N -0.558 119.782 120.200 0.233 0.000 2.110 44 E HA -0.215 4.126 4.350 -0.016 0.000 0.193 44 E C 1.971 178.630 176.600 0.098 0.000 0.988 44 E CA 1.214 57.753 56.400 0.232 0.000 0.804 44 E CB -0.528 29.476 29.700 0.506 0.000 0.745 44 E HN 0.633 nan 8.360 nan 0.000 0.458 45 Y N 0.329 120.570 120.300 -0.099 0.000 2.114 45 Y HA -0.326 4.215 4.550 -0.015 0.000 0.282 45 Y C 1.980 177.737 175.900 -0.239 0.000 1.165 45 Y CA 2.666 60.618 58.100 -0.247 0.000 1.148 45 Y CB -0.558 37.677 38.460 -0.375 0.000 0.972 45 Y HN 0.266 nan 8.280 nan 0.000 0.504 46 H N -0.469 118.535 119.070 -0.110 0.000 2.423 46 H HA -0.108 4.439 4.556 -0.015 0.000 0.297 46 H C 2.083 177.235 175.328 -0.293 0.000 1.075 46 H CA 1.323 57.225 56.048 -0.243 0.000 1.342 46 H CB 0.097 29.725 29.762 -0.223 0.000 1.395 46 H HN 0.367 nan 8.280 nan 0.000 0.530 47 E N 0.072 120.146 120.200 -0.211 0.000 2.106 47 E HA -0.148 4.192 4.350 -0.016 0.000 0.192 47 E C 2.352 178.958 176.600 0.011 0.000 0.984 47 E CA 0.784 57.052 56.400 -0.220 0.000 0.806 47 E CB -0.247 29.196 29.700 -0.428 0.000 0.750 47 E HN 0.278 nan 8.360 nan 0.000 0.458 48 S N 0.539 116.271 115.700 0.053 0.000 2.356 48 S HA -0.105 4.356 4.470 -0.016 0.000 0.223 48 S C 2.003 176.576 174.600 -0.046 0.000 1.032 48 S CA 0.582 58.851 58.200 0.114 0.000 1.005 48 S CB -0.045 63.256 63.200 0.168 0.000 0.867 48 S HN 0.088 nan 8.310 nan 0.000 0.449 49 I N 2.275 122.718 120.570 -0.212 0.000 2.208 49 I HA -0.166 3.994 4.170 -0.016 0.000 0.245 49 I C 2.021 178.034 176.117 -0.173 0.000 1.097 49 I CA 1.550 62.717 61.300 -0.222 0.000 1.363 49 I CB -1.574 36.243 38.000 -0.304 0.000 1.051 49 I HN 0.308 nan 8.210 nan 0.000 0.413 50 D N 0.649 120.941 120.400 -0.180 0.000 2.144 50 D HA -0.163 4.468 4.640 -0.016 0.000 0.199 50 D C 2.161 178.204 176.300 -0.429 0.000 0.984 50 D CA 0.929 54.755 54.000 -0.289 0.000 0.834 50 D CB -0.070 40.595 40.800 -0.225 0.000 0.955 50 D HN 0.362 nan 8.370 nan 0.000 0.465 51 E N 0.092 120.204 120.200 -0.147 0.000 2.072 51 E HA -0.091 4.250 4.350 -0.016 0.000 0.191 51 E C 2.284 178.847 176.600 -0.061 0.000 0.985 51 E CA 0.452 56.840 56.400 -0.020 0.000 0.801 51 E CB -0.264 29.478 29.700 0.070 0.000 0.750 51 E HN 0.411 nan 8.360 nan 0.000 0.452 52 M N 0.817 120.366 119.600 -0.086 0.000 2.082 52 M HA -0.216 4.254 4.480 -0.016 0.000 0.258 52 M C 2.230 178.482 176.300 -0.080 0.000 1.069 52 M CA 1.702 56.956 55.300 -0.077 0.000 1.102 52 M CB -0.394 32.154 32.600 -0.086 0.000 1.336 52 M HN -0.036 nan 8.290 nan 0.000 0.404 53 K N -0.650 119.664 120.400 -0.142 0.000 2.097 53 K HA -0.162 4.148 4.320 -0.016 0.000 0.206 53 K C 1.691 178.261 176.600 -0.050 0.000 1.049 53 K CA 1.591 57.805 56.287 -0.122 0.000 0.933 53 K CB -0.454 31.944 32.500 -0.171 0.000 0.717 53 K HN 0.564 nan 8.250 nan 0.000 0.442 54 H N 0.183 119.258 119.070 0.009 0.000 2.353 54 H HA -0.087 4.459 4.556 -0.017 0.000 0.300 54 H C 2.223 177.559 175.328 0.014 0.000 1.090 54 H CA 0.828 56.887 56.048 0.018 0.000 1.327 54 H CB -0.006 29.774 29.762 0.030 0.000 1.383 54 H HN 0.279 nan 8.280 nan 0.000 0.508 55 A N 0.998 123.887 122.820 0.114 0.000 1.883 55 A HA -0.258 4.053 4.320 -0.016 0.000 0.217 55 A C 2.040 179.650 177.584 0.043 0.000 1.186 55 A CA 1.980 54.053 52.037 0.060 0.000 0.624 55 A CB -0.526 18.486 19.000 0.020 0.000 0.822 55 A HN 0.402 nan 8.150 nan 0.000 0.444 56 D N -0.380 120.035 120.400 0.026 0.000 2.116 56 D HA -0.167 4.464 4.640 -0.016 0.000 0.193 56 D C 1.916 178.238 176.300 0.036 0.000 0.998 56 D CA 1.676 55.688 54.000 0.020 0.000 0.836 56 D CB -0.190 40.612 40.800 0.004 0.000 0.951 56 D HN 0.465 nan 8.370 nan 0.000 0.449 57 K N -0.496 119.936 120.400 0.054 0.000 2.147 57 K HA -0.090 4.221 4.320 -0.016 0.000 0.205 57 K C 2.336 178.970 176.600 0.058 0.000 1.049 57 K CA 0.613 56.934 56.287 0.056 0.000 0.936 57 K CB -0.076 32.469 32.500 0.076 0.000 0.722 57 K HN 0.255 nan 8.250 nan 0.000 0.446 58 L N 0.623 121.885 121.223 0.064 0.000 2.072 58 L HA -0.137 4.193 4.340 -0.016 0.000 0.205 58 L C 2.269 179.172 176.870 0.055 0.000 1.079 58 L CA 0.939 55.815 54.840 0.060 0.000 0.752 58 L CB -0.322 41.773 42.059 0.059 0.000 0.906 58 L HN 0.122 nan 8.230 nan 0.000 0.436 59 I N -0.178 120.420 120.570 0.046 0.000 2.208 59 I HA -0.316 3.844 4.170 -0.016 0.000 0.245 59 I C 2.440 178.588 176.117 0.051 0.000 1.097 59 I CA 1.511 62.835 61.300 0.040 0.000 1.363 59 I CB -0.311 37.705 38.000 0.026 0.000 1.051 59 I HN 0.319 nan 8.210 nan 0.000 0.413 60 E N 0.175 120.406 120.200 0.052 0.000 2.072 60 E HA -0.256 4.085 4.350 -0.016 0.000 0.191 60 E C 2.234 178.895 176.600 0.102 0.000 0.985 60 E CA 0.924 57.361 56.400 0.061 0.000 0.801 60 E CB -0.084 29.637 29.700 0.036 0.000 0.750 60 E HN 0.236 nan 8.360 nan 0.000 0.452 61 R N 1.327 121.887 120.500 0.100 0.000 2.066 61 R HA -0.072 4.259 4.340 -0.016 0.000 0.232 61 R C 2.066 178.466 176.300 0.166 0.000 1.131 61 R CA 1.169 57.359 56.100 0.150 0.000 0.955 61 R CB -0.562 29.802 30.300 0.108 0.000 0.851 61 R HN 0.125 nan 8.270 nan 0.000 0.432 62 I N 0.188 120.820 120.570 0.104 0.000 2.248 62 I HA -0.288 3.873 4.170 -0.016 0.000 0.248 62 I C 1.613 177.769 176.117 0.066 0.000 1.107 62 I CA 0.832 62.175 61.300 0.073 0.000 1.373 62 I CB -0.245 37.785 38.000 0.050 0.000 1.055 62 I HN 0.179 nan 8.210 nan 0.000 0.418 63 L N -0.497 120.777 121.223 0.085 0.000 2.131 63 L HA -0.148 4.182 4.340 -0.016 0.000 0.206 63 L C 2.225 179.154 176.870 0.099 0.000 1.087 63 L CA 1.626 56.509 54.840 0.072 0.000 0.767 63 L CB -1.236 40.865 42.059 0.071 0.000 0.917 63 L HN 0.214 nan 8.230 nan 0.000 0.441 64 F N 0.191 120.147 119.950 0.011 0.000 2.171 64 F HA -0.165 4.352 4.527 -0.017 0.000 0.300 64 F C 1.964 177.770 175.800 0.011 0.000 1.090 64 F CA 1.392 59.398 58.000 0.011 0.000 1.293 64 F CB -0.258 38.750 39.000 0.013 0.000 1.013 64 F HN -0.005 nan 8.300 nan 0.000 0.486 65 L N 0.075 121.207 121.223 -0.152 0.000 2.610 65 L HA -0.005 4.326 4.340 -0.016 0.000 0.232 65 L C 0.784 177.549 176.870 -0.176 0.000 1.149 65 L CA 0.876 55.566 54.840 -0.250 0.000 0.872 65 L CB -0.602 41.422 42.059 -0.058 0.000 0.992 65 L HN 0.200 nan 8.230 nan 0.000 0.447 66 E N -0.814 119.311 120.200 -0.125 0.000 3.898 66 E HA -0.138 4.203 4.350 -0.016 0.000 0.328 66 E C 0.656 177.228 176.600 -0.046 0.000 0.770 66 E CA 0.614 56.963 56.400 -0.084 0.000 1.267 66 E CB -1.247 28.388 29.700 -0.108 0.000 1.646 66 E HN 0.547 nan 8.360 nan 0.000 0.420 67 G N -0.271 108.513 108.800 -0.027 0.000 2.547 67 G HA2 0.576 4.527 3.960 -0.016 0.000 0.291 67 G HA3 0.576 4.527 3.960 -0.016 0.000 0.291 67 G C -0.369 174.528 174.900 -0.004 0.000 1.211 67 G CA -0.703 44.390 45.100 -0.012 0.000 0.950 67 G HN 0.069 nan 8.290 nan 0.000 0.504 68 L N 1.427 122.648 121.223 -0.004 0.000 2.276 68 L HA 0.311 4.641 4.340 -0.016 0.000 0.286 68 L C -2.138 174.733 176.870 0.001 0.000 1.024 68 L CA -1.708 53.131 54.840 -0.002 0.000 0.826 68 L CB 1.960 44.015 42.059 -0.007 0.000 1.211 68 L HN 0.267 nan 8.230 nan 0.000 0.422 69 P HA 0.050 nan 4.420 nan 0.000 0.271 69 P C -0.796 176.504 177.300 -0.001 0.000 1.216 69 P CA -0.280 62.825 63.100 0.007 0.000 0.771 69 P CB 0.509 32.217 31.700 0.012 0.000 0.864 70 N N 3.167 121.865 118.700 -0.003 0.000 2.527 70 N HA 0.148 4.879 4.740 -0.016 0.000 0.236 70 N C -0.402 175.102 175.510 -0.011 0.000 0.999 70 N CA -0.183 52.861 53.050 -0.009 0.000 0.935 70 N CB -0.103 38.377 38.487 -0.012 0.000 1.132 70 N HN 0.123 nan 8.380 nan 0.000 0.511 71 L N 2.741 123.956 121.223 -0.013 0.000 2.857 71 L HA 0.284 4.614 4.340 -0.016 0.000 0.249 71 L C 1.736 178.593 176.870 -0.022 0.000 1.172 71 L CA 0.160 54.989 54.840 -0.018 0.000 0.980 71 L CB 0.237 42.284 42.059 -0.020 0.000 1.299 71 L HN 0.499 nan 8.230 nan 0.000 0.535 72 Q N -0.022 119.766 119.800 -0.020 0.000 2.302 72 Q HA 0.038 4.369 4.340 -0.016 0.000 0.202 72 Q C -0.062 175.924 176.000 -0.023 0.000 0.936 72 Q CA 0.943 56.733 55.803 -0.021 0.000 0.886 72 Q CB 0.449 29.176 28.738 -0.019 0.000 0.986 72 Q HN 0.199 nan 8.270 nan 0.000 0.487 73 D N 1.058 121.445 120.400 -0.022 0.000 2.518 73 D HA 0.143 4.774 4.640 -0.016 0.000 0.230 73 D C -1.138 175.148 176.300 -0.025 0.000 1.138 73 D CA -0.263 53.724 54.000 -0.022 0.000 0.964 73 D CB 0.500 41.288 40.800 -0.021 0.000 1.011 73 D HN 0.165 nan 8.370 nan 0.000 0.517 74 L N 2.079 123.286 121.223 -0.027 0.000 2.315 74 L HA 0.438 4.769 4.340 -0.016 0.000 0.283 74 L C 0.953 177.805 176.870 -0.029 0.000 1.089 74 L CA -0.057 54.763 54.840 -0.032 0.000 0.833 74 L CB 0.796 42.833 42.059 -0.036 0.000 1.170 74 L HN 0.261 nan 8.230 nan 0.000 0.442 75 G N 3.419 112.202 108.800 -0.030 0.000 2.486 75 G HA2 0.160 4.110 3.960 -0.016 0.000 0.272 75 G HA3 0.160 4.110 3.960 -0.016 0.000 0.272 75 G C -0.712 174.171 174.900 -0.028 0.000 1.426 75 G CA -0.600 44.485 45.100 -0.025 0.000 1.058 75 G HN 0.646 nan 8.290 nan 0.000 0.531 76 K N -0.316 120.071 120.400 -0.022 0.000 2.285 76 K HA 0.349 4.660 4.320 -0.016 0.000 0.286 76 K C -0.550 176.035 176.600 -0.025 0.000 1.072 76 K CA -0.464 55.811 56.287 -0.019 0.000 0.913 76 K CB 0.390 32.885 32.500 -0.009 0.000 1.067 76 K HN 0.055 nan 8.250 nan 0.000 0.479 77 L N 5.569 126.771 121.223 -0.035 0.000 2.367 77 L HA 0.263 4.594 4.340 -0.016 0.000 0.275 77 L C -0.269 176.585 176.870 -0.026 0.000 1.129 77 L CA 0.222 55.031 54.840 -0.052 0.000 0.839 77 L CB 0.495 42.514 42.059 -0.068 0.000 1.133 77 L HN 0.590 nan 8.230 nan 0.000 0.453 78 L N 5.404 126.619 121.223 -0.014 0.000 2.287 78 L HA 0.392 4.723 4.340 -0.016 0.000 0.280 78 L C -0.550 176.362 176.870 0.070 0.000 1.055 78 L CA -0.354 54.509 54.840 0.039 0.000 0.863 78 L CB 0.503 42.604 42.059 0.070 0.000 1.245 78 L HN 0.341 nan 8.230 nan 0.000 0.432 79 I N 2.728 123.345 120.570 0.079 0.000 2.330 79 I HA 0.368 4.528 4.170 -0.016 0.000 0.289 79 I C 0.942 177.190 176.117 0.218 0.000 1.001 79 I CA -0.124 61.276 61.300 0.167 0.000 1.193 79 I CB 1.196 39.229 38.000 0.055 0.000 1.345 79 I HN 0.458 nan 8.210 nan 0.000 0.461 80 G N 4.978 113.964 108.800 0.310 0.000 2.528 80 G HA2 0.413 4.364 3.960 -0.016 0.000 0.289 80 G HA3 0.413 4.364 3.960 -0.016 0.000 0.289 80 G C 0.531 175.479 174.900 0.079 0.000 1.192 80 G CA -0.307 44.849 45.100 0.094 0.000 0.921 80 G HN 0.754 nan 8.290 nan 0.000 0.512 81 E N -1.352 118.898 120.200 0.083 0.000 2.526 81 E HA 0.123 4.464 4.350 -0.016 0.000 0.208 81 E C 0.071 176.777 176.600 0.176 0.000 0.997 81 E CA -0.326 56.159 56.400 0.143 0.000 0.961 81 E CB 0.095 29.859 29.700 0.107 0.000 1.030 81 E HN 0.477 nan 8.360 nan 0.000 0.483 82 N N -0.918 117.848 118.700 0.111 0.000 2.972 82 N HA 0.141 4.872 4.740 -0.016 0.000 0.262 82 N C 0.260 175.857 175.510 0.145 0.000 1.478 82 N CA -0.545 52.549 53.050 0.072 0.000 0.841 82 N CB 0.864 39.319 38.487 -0.054 0.000 1.512 82 N HN -0.250 nan 8.380 nan 0.000 0.548 83 T N -0.387 114.317 114.554 0.250 0.000 2.684 83 T HA -0.222 4.119 4.350 -0.016 0.000 0.267 83 T C 1.435 176.283 174.700 0.247 0.000 1.036 83 T CA 2.087 64.466 62.100 0.464 0.000 1.148 83 T CB -0.395 68.782 68.868 0.516 0.000 0.863 83 T HN 0.644 nan 8.240 nan 0.000 0.436 84 Q N 0.668 120.528 119.800 0.101 0.000 2.050 84 Q HA -0.145 4.186 4.340 -0.016 0.000 0.202 84 Q C 2.200 178.215 176.000 0.024 0.000 0.980 84 Q CA 1.614 57.429 55.803 0.020 0.000 0.840 84 Q CB -0.033 28.692 28.738 -0.022 0.000 0.898 84 Q HN 0.599 nan 8.270 nan 0.000 0.424 85 E N -0.307 119.908 120.200 0.024 0.000 2.106 85 E HA -0.182 4.159 4.350 -0.016 0.000 0.192 85 E C 2.036 178.635 176.600 -0.002 0.000 0.984 85 E CA 1.239 57.649 56.400 0.017 0.000 0.806 85 E CB -0.096 29.616 29.700 0.021 0.000 0.750 85 E HN 0.472 nan 8.360 nan 0.000 0.458 86 M N 0.452 120.002 119.600 -0.083 0.000 2.117 86 M HA -0.161 4.310 4.480 -0.016 0.000 0.262 86 M C 2.243 178.492 176.300 -0.084 0.000 1.065 86 M CA 1.335 56.401 55.300 -0.390 0.000 1.114 86 M CB -0.140 31.935 32.600 -0.876 0.000 1.361 86 M HN 0.093 nan 8.290 nan 0.000 0.408 87 L N -0.676 120.608 121.223 0.102 0.000 2.072 87 L HA -0.200 4.130 4.340 -0.016 0.000 0.205 87 L C 2.642 179.566 176.870 0.090 0.000 1.079 87 L CA 0.993 55.930 54.840 0.162 0.000 0.752 87 L CB -0.555 41.569 42.059 0.107 0.000 0.906 87 L HN 0.262 nan 8.230 nan 0.000 0.436 88 Q N -0.373 119.458 119.800 0.051 0.000 2.124 88 Q HA -0.191 4.139 4.340 -0.016 0.000 0.202 88 Q C 2.302 178.348 176.000 0.076 0.000 0.977 88 Q CA 1.945 57.772 55.803 0.039 0.000 0.850 88 Q CB -0.578 28.171 28.738 0.019 0.000 0.901 88 Q HN 0.487 nan 8.270 nan 0.000 0.429 89 C N 0.655 120.023 119.300 0.113 0.000 2.429 89 C HA -0.120 4.331 4.460 -0.016 0.000 0.277 89 C C 2.058 177.178 174.990 0.216 0.000 1.262 89 C CA 0.930 60.049 59.018 0.168 0.000 1.733 89 C CB -0.939 26.949 27.740 0.246 0.000 2.010 89 C HN 0.567 nan 8.230 nan 0.000 0.483 90 D N 0.477 121.042 120.400 0.275 0.000 2.144 90 D HA -0.099 4.532 4.640 -0.016 0.000 0.199 90 D C 1.854 178.239 176.300 0.142 0.000 0.984 90 D CA 0.843 55.031 54.000 0.314 0.000 0.834 90 D CB -0.479 40.471 40.800 0.250 0.000 0.955 90 D HN 0.364 nan 8.370 nan 0.000 0.465 91 L N 0.809 122.074 121.223 0.070 0.000 2.179 91 L HA -0.008 4.322 4.340 -0.016 0.000 0.208 91 L C 1.398 178.291 176.870 0.039 0.000 1.096 91 L CA 1.414 56.261 54.840 0.011 0.000 0.779 91 L CB -0.482 41.574 42.059 -0.007 0.000 0.922 91 L HN -0.142 nan 8.230 nan 0.000 0.443 92 N N -0.233 118.504 118.700 0.061 0.000 2.120 92 N HA -0.182 4.549 4.740 -0.016 0.000 0.188 92 N C 1.793 177.343 175.510 0.066 0.000 1.024 92 N CA 1.575 54.658 53.050 0.056 0.000 0.852 92 N CB -0.504 38.016 38.487 0.056 0.000 1.003 92 N HN 0.321 nan 8.380 nan 0.000 0.424 93 L N 1.777 123.058 121.223 0.098 0.000 2.046 93 L HA -0.085 4.246 4.340 -0.016 0.000 0.208 93 L C 1.919 178.853 176.870 0.107 0.000 1.077 93 L CA 1.637 56.539 54.840 0.104 0.000 0.747 93 L CB -0.311 41.835 42.059 0.144 0.000 0.896 93 L HN 0.062 nan 8.230 nan 0.000 0.432 94 E N -0.428 119.839 120.200 0.113 0.000 2.150 94 E HA -0.164 4.176 4.350 -0.016 0.000 0.193 94 E C 2.307 178.946 176.600 0.065 0.000 0.985 94 E CA 1.145 57.603 56.400 0.096 0.000 0.814 94 E CB -0.269 29.454 29.700 0.038 0.000 0.752 94 E HN 0.527 nan 8.360 nan 0.000 0.466 95 L N 0.900 122.152 121.223 0.048 0.000 2.083 95 L HA -0.188 4.143 4.340 -0.016 0.000 0.209 95 L C 2.548 179.442 176.870 0.040 0.000 1.083 95 L CA 1.063 55.926 54.840 0.038 0.000 0.752 95 L CB -0.431 41.646 42.059 0.029 0.000 0.899 95 L HN 0.044 nan 8.230 nan 0.000 0.433 96 K N 0.943 121.370 120.400 0.044 0.000 2.025 96 K HA -0.109 4.202 4.320 -0.016 0.000 0.207 96 K C 2.031 178.658 176.600 0.045 0.000 1.049 96 K CA 1.777 58.088 56.287 0.040 0.000 0.933 96 K CB -0.532 31.991 32.500 0.038 0.000 0.714 96 K HN 0.178 nan 8.250 nan 0.000 0.438 97 A N -0.337 122.517 122.820 0.055 0.000 1.908 97 A HA -0.169 4.142 4.320 -0.016 0.000 0.218 97 A C 2.433 180.048 177.584 0.051 0.000 1.181 97 A CA 2.440 54.513 52.037 0.059 0.000 0.627 97 A CB -1.323 17.727 19.000 0.084 0.000 0.818 97 A HN 0.476 nan 8.150 nan 0.000 0.445 98 T N -1.300 113.285 114.554 0.052 0.000 2.867 98 T HA -0.083 4.257 4.350 -0.016 0.000 0.268 98 T C 1.971 176.692 174.700 0.035 0.000 1.057 98 T CA 1.784 63.909 62.100 0.043 0.000 1.136 98 T CB -0.166 68.730 68.868 0.046 0.000 0.874 98 T HN 0.601 nan 8.240 nan 0.000 0.466 99 K N 0.405 120.827 120.400 0.037 0.000 2.062 99 K HA -0.075 4.235 4.320 -0.016 0.000 0.205 99 K C 1.758 178.382 176.600 0.039 0.000 1.051 99 K CA 1.535 57.843 56.287 0.034 0.000 0.941 99 K CB 0.003 32.523 32.500 0.033 0.000 0.719 99 K HN 0.143 nan 8.250 nan 0.000 0.440 100 D N 0.742 121.170 120.400 0.047 0.000 2.144 100 D HA -0.158 4.473 4.640 -0.016 0.000 0.199 100 D C 1.764 178.099 176.300 0.057 0.000 0.984 100 D CA 0.660 54.699 54.000 0.065 0.000 0.834 100 D CB -0.089 40.750 40.800 0.065 0.000 0.955 100 D HN 0.107 nan 8.370 nan 0.000 0.465 101 L N 0.848 122.094 121.223 0.038 0.000 2.017 101 L HA -0.102 4.229 4.340 -0.016 0.000 0.208 101 L C 2.287 179.158 176.870 0.002 0.000 1.073 101 L CA 1.519 56.370 54.840 0.019 0.000 0.745 101 L CB -0.799 41.269 42.059 0.013 0.000 0.894 101 L HN -0.002 nan 8.230 nan 0.000 0.432 102 R N -0.640 119.866 120.500 0.009 0.000 2.096 102 R HA -0.167 4.164 4.340 -0.016 0.000 0.235 102 R C 2.084 178.376 176.300 -0.013 0.000 1.127 102 R CA 1.249 57.351 56.100 0.003 0.000 0.968 102 R CB -0.196 30.111 30.300 0.013 0.000 0.861 102 R HN 0.492 nan 8.270 nan 0.000 0.440 103 E N 0.384 120.579 120.200 -0.008 0.000 2.077 103 E HA -0.168 4.173 4.350 -0.016 0.000 0.193 103 E C 2.075 178.554 176.600 -0.202 0.000 0.989 103 E CA 1.154 57.539 56.400 -0.024 0.000 0.800 103 E CB -0.085 29.658 29.700 0.072 0.000 0.746 103 E HN 0.377 nan 8.360 nan 0.000 0.452 104 A N 0.980 123.642 122.820 -0.263 0.000 1.933 104 A HA -0.159 4.151 4.320 -0.016 0.000 0.218 104 A C 2.131 179.571 177.584 -0.240 0.000 1.175 104 A CA 1.018 52.761 52.037 -0.491 0.000 0.628 104 A CB -0.476 18.424 19.000 -0.167 0.000 0.814 104 A HN 0.143 nan 8.150 nan 0.000 0.444 105 I N -0.628 119.875 120.570 -0.112 0.000 2.286 105 I HA -0.183 3.978 4.170 -0.016 0.000 0.245 105 I C 2.348 178.440 176.117 -0.041 0.000 1.104 105 I CA 0.853 62.122 61.300 -0.051 0.000 1.397 105 I CB -0.246 37.743 38.000 -0.019 0.000 1.072 105 I HN 0.148 nan 8.210 nan 0.000 0.417 106 V N 0.591 120.483 119.914 -0.037 0.000 2.252 106 V HA -0.384 3.726 4.120 -0.016 0.000 0.249 106 V C 2.517 178.602 176.094 -0.015 0.000 1.056 106 V CA 2.552 64.846 62.300 -0.010 0.000 1.022 106 V CB -0.962 30.865 31.823 0.008 0.000 0.641 106 V HN 0.496 nan 8.190 nan 0.000 0.445 107 H N -0.637 118.350 119.070 -0.138 0.000 2.353 107 H HA -0.190 4.358 4.556 -0.014 0.000 0.300 107 H C 2.243 177.515 175.328 -0.093 0.000 1.090 107 H CA 2.337 58.314 56.048 -0.118 0.000 1.327 107 H CB -0.500 29.159 29.762 -0.172 0.000 1.383 107 H HN 0.471 nan 8.280 nan 0.000 0.508 108 C N 0.331 119.519 119.300 -0.187 0.000 2.429 108 C HA -0.087 4.364 4.460 -0.016 0.000 0.277 108 C C 2.644 177.512 174.990 -0.203 0.000 1.262 108 C CA 1.211 60.111 59.018 -0.197 0.000 1.733 108 C CB -0.677 27.012 27.740 -0.086 0.000 2.010 108 C HN 0.666 nan 8.230 nan 0.000 0.483 109 E N 1.054 121.197 120.200 -0.095 0.000 2.085 109 E HA -0.238 4.102 4.350 -0.016 0.000 0.194 109 E C 2.243 178.834 176.600 -0.015 0.000 0.994 109 E CA 1.598 58.000 56.400 0.003 0.000 0.801 109 E CB -0.518 29.221 29.700 0.064 0.000 0.743 109 E HN 0.700 nan 8.360 nan 0.000 0.453 110 Q N -0.063 119.672 119.800 -0.107 0.000 2.123 110 Q HA -0.085 4.246 4.340 -0.016 0.000 0.199 110 Q C 1.794 177.638 176.000 -0.261 0.000 0.966 110 Q CA 1.823 57.558 55.803 -0.113 0.000 0.845 110 Q CB 0.130 28.805 28.738 -0.104 0.000 0.907 110 Q HN 0.360 nan 8.270 nan 0.000 0.439 111 V N -3.032 116.640 119.914 -0.403 0.000 3.577 111 V HA 0.133 4.244 4.120 -0.016 0.000 0.294 111 V C -0.158 175.704 176.094 -0.387 0.000 1.317 111 V CA 0.720 62.751 62.300 -0.447 0.000 1.169 111 V CB -1.164 30.420 31.823 -0.398 0.000 1.011 111 V HN 0.556 nan 8.190 nan 0.000 0.426 112 H N -1.344 117.460 119.070 -0.444 0.000 3.022 112 H HA -0.163 4.383 4.556 -0.015 0.000 0.258 112 H C 0.206 174.997 175.328 -0.895 0.000 1.212 112 H CA 0.609 56.165 56.048 -0.820 0.000 1.126 112 H CB -1.177 28.352 29.762 -0.388 0.000 1.267 112 H HN 0.635 nan 8.280 nan 0.000 0.345 113 D N 0.400 120.529 120.400 -0.451 0.000 2.558 113 D HA 0.034 4.665 4.640 -0.016 0.000 0.221 113 D C 0.700 176.875 176.300 -0.208 0.000 1.143 113 D CA -0.103 53.744 54.000 -0.255 0.000 1.010 113 D CB -0.245 40.484 40.800 -0.119 0.000 1.068 113 D HN 0.320 nan 8.370 nan 0.000 0.511 114 Y N 0.837 121.160 120.300 0.038 0.000 2.293 114 Y HA -0.132 4.409 4.550 -0.015 0.000 0.291 114 Y C 2.365 178.277 175.900 0.020 0.000 1.137 114 Y CA 0.298 58.409 58.100 0.019 0.000 1.202 114 Y CB -0.460 38.003 38.460 0.005 0.000 0.990 114 Y HN 0.193 nan 8.280 nan 0.000 0.537 115 V N -1.309 118.696 119.914 0.152 0.000 2.379 115 V HA -0.231 3.879 4.120 -0.016 0.000 0.245 115 V C 2.246 178.384 176.094 0.074 0.000 1.044 115 V CA 2.027 64.388 62.300 0.101 0.000 1.036 115 V CB -0.755 31.120 31.823 0.086 0.000 0.664 115 V HN 0.320 nan 8.190 nan 0.000 0.453 116 S N -0.665 115.074 115.700 0.066 0.000 2.383 116 S HA -0.167 4.294 4.470 -0.016 0.000 0.227 116 S C 2.124 176.749 174.600 0.041 0.000 1.026 116 S CA 1.245 59.478 58.200 0.054 0.000 0.981 116 S CB -0.340 62.890 63.200 0.050 0.000 0.818 116 S HN 0.485 nan 8.310 nan 0.000 0.472 117 R N 1.219 121.744 120.500 0.043 0.000 2.083 117 R HA -0.165 4.166 4.340 -0.016 0.000 0.237 117 R C 1.817 178.144 176.300 0.046 0.000 1.137 117 R CA 1.968 58.095 56.100 0.044 0.000 0.951 117 R CB -0.600 29.748 30.300 0.080 0.000 0.851 117 R HN 0.283 nan 8.270 nan 0.000 0.434 118 D N 0.472 120.908 120.400 0.060 0.000 2.144 118 D HA -0.174 4.457 4.640 -0.016 0.000 0.199 118 D C 2.013 178.330 176.300 0.027 0.000 0.984 118 D CA 0.885 54.910 54.000 0.043 0.000 0.834 118 D CB -0.098 40.729 40.800 0.045 0.000 0.955 118 D HN 0.248 nan 8.370 nan 0.000 0.465 119 L N -0.126 121.114 121.223 0.029 0.000 2.046 119 L HA -0.146 4.184 4.340 -0.016 0.000 0.208 119 L C 2.111 178.983 176.870 0.004 0.000 1.077 119 L CA 1.122 55.975 54.840 0.022 0.000 0.747 119 L CB -0.186 41.892 42.059 0.032 0.000 0.896 119 L HN 0.157 nan 8.230 nan 0.000 0.432 120 L N -0.083 121.144 121.223 0.006 0.000 2.109 120 L HA -0.205 4.126 4.340 -0.016 0.000 0.207 120 L C 2.725 179.583 176.870 -0.019 0.000 1.086 120 L CA 1.070 55.903 54.840 -0.011 0.000 0.760 120 L CB -0.609 41.449 42.059 -0.002 0.000 0.910 120 L HN 0.300 nan 8.230 nan 0.000 0.437 121 K N 0.291 120.689 120.400 -0.003 0.000 2.103 121 K HA -0.214 4.096 4.320 -0.016 0.000 0.207 121 K C 1.436 178.030 176.600 -0.010 0.000 1.048 121 K CA 1.703 57.989 56.287 -0.001 0.000 0.930 121 K CB -0.000 32.507 32.500 0.011 0.000 0.716 121 K HN 0.284 nan 8.250 nan 0.000 0.444 122 D N 0.810 121.203 120.400 -0.013 0.000 2.103 122 D HA -0.094 4.537 4.640 -0.016 0.000 0.199 122 D C 2.026 178.289 176.300 -0.062 0.000 0.978 122 D CA 0.941 54.934 54.000 -0.012 0.000 0.829 122 D CB -0.170 40.635 40.800 0.009 0.000 0.981 122 D HN 0.263 nan 8.370 nan 0.000 0.464 123 I N 0.606 121.092 120.570 -0.139 0.000 2.208 123 I HA -0.255 3.906 4.170 -0.016 0.000 0.245 123 I C 2.387 178.397 176.117 -0.179 0.000 1.097 123 I CA 0.571 61.670 61.300 -0.336 0.000 1.363 123 I CB -0.162 37.617 38.000 -0.367 0.000 1.051 123 I HN 0.014 nan 8.210 nan 0.000 0.413 124 L N 1.001 122.177 121.223 -0.079 0.000 2.046 124 L HA -0.237 4.094 4.340 -0.016 0.000 0.208 124 L C 2.465 179.338 176.870 0.006 0.000 1.077 124 L CA 1.923 56.750 54.840 -0.022 0.000 0.747 124 L CB -0.676 41.380 42.059 -0.005 0.000 0.896 124 L HN 0.254 nan 8.230 nan 0.000 0.432 125 E N -1.012 119.191 120.200 0.005 0.000 2.051 125 E HA -0.218 4.123 4.350 -0.016 0.000 0.192 125 E C 2.082 178.715 176.600 0.054 0.000 0.991 125 E CA 1.479 57.897 56.400 0.030 0.000 0.799 125 E CB -0.074 29.643 29.700 0.028 0.000 0.748 125 E HN 0.595 nan 8.360 nan 0.000 0.449 126 S N 0.836 116.567 115.700 0.051 0.000 2.359 126 S HA -0.165 4.296 4.470 -0.016 0.000 0.224 126 S C 1.696 176.387 174.600 0.153 0.000 1.035 126 S CA 1.289 59.556 58.200 0.111 0.000 1.018 126 S CB -0.253 63.052 63.200 0.175 0.000 0.876 126 S HN 0.320 nan 8.310 nan 0.000 0.448 127 E N 1.272 121.543 120.200 0.119 0.000 2.110 127 E HA -0.134 4.207 4.350 -0.016 0.000 0.193 127 E C 1.992 178.689 176.600 0.162 0.000 0.988 127 E CA 0.860 57.365 56.400 0.176 0.000 0.804 127 E CB -0.332 29.437 29.700 0.115 0.000 0.745 127 E HN 0.632 nan 8.360 nan 0.000 0.458 128 E N 0.876 121.143 120.200 0.111 0.000 2.072 128 E HA -0.165 4.176 4.350 -0.016 0.000 0.191 128 E C 2.026 178.702 176.600 0.126 0.000 0.985 128 E CA 0.821 57.279 56.400 0.097 0.000 0.801 128 E CB -0.045 29.695 29.700 0.067 0.000 0.750 128 E HN 0.358 nan 8.360 nan 0.000 0.452 129 E N -0.049 120.235 120.200 0.139 0.000 2.097 129 E HA -0.248 4.092 4.350 -0.016 0.000 0.196 129 E C 2.047 178.799 176.600 0.254 0.000 1.000 129 E CA 1.161 57.659 56.400 0.163 0.000 0.804 129 E CB -0.251 29.530 29.700 0.136 0.000 0.740 129 E HN 0.436 nan 8.360 nan 0.000 0.454 130 H N 0.237 119.391 119.070 0.140 0.000 2.423 130 H HA -0.032 4.514 4.556 -0.017 0.000 0.297 130 H C 2.197 177.640 175.328 0.191 0.000 1.075 130 H CA 0.675 56.827 56.048 0.172 0.000 1.342 130 H CB 0.177 30.024 29.762 0.142 0.000 1.395 130 H HN 0.100 nan 8.280 nan 0.000 0.530 131 I N 0.579 121.233 120.570 0.139 0.000 2.179 131 I HA -0.275 3.885 4.170 -0.016 0.000 0.242 131 I C 2.303 178.465 176.117 0.075 0.000 1.088 131 I CA 1.715 63.042 61.300 0.045 0.000 1.357 131 I CB -0.270 37.756 38.000 0.042 0.000 1.051 131 I HN 0.359 nan 8.210 nan 0.000 0.409 132 D N 0.200 120.669 120.400 0.115 0.000 2.092 132 D HA -0.311 4.320 4.640 -0.016 0.000 0.193 132 D C 2.176 178.542 176.300 0.110 0.000 0.994 132 D CA 1.580 55.639 54.000 0.098 0.000 0.828 132 D CB -0.251 40.612 40.800 0.106 0.000 0.963 132 D HN 0.361 nan 8.370 nan 0.000 0.450 133 Y N 0.217 120.570 120.300 0.088 0.000 2.081 133 Y HA -0.229 4.312 4.550 -0.016 0.000 0.280 133 Y C 1.898 177.813 175.900 0.024 0.000 1.163 133 Y CA 1.418 59.565 58.100 0.078 0.000 1.135 133 Y CB -0.487 38.078 38.460 0.174 0.000 0.970 133 Y HN 0.050 nan 8.280 nan 0.000 0.498 134 L N 0.900 122.132 121.223 0.015 0.000 2.017 134 L HA -0.203 4.127 4.340 -0.016 0.000 0.208 134 L C 2.400 179.168 176.870 -0.170 0.000 1.073 134 L CA 1.981 56.753 54.840 -0.113 0.000 0.745 134 L CB -1.396 40.645 42.059 -0.031 0.000 0.894 134 L HN 0.357 nan 8.230 nan 0.000 0.432 135 E N -1.470 118.670 120.200 -0.101 0.000 2.153 135 E HA -0.185 4.156 4.350 -0.016 0.000 0.194 135 E C 1.951 178.476 176.600 -0.126 0.000 0.988 135 E CA 1.586 57.931 56.400 -0.092 0.000 0.811 135 E CB 0.004 29.677 29.700 -0.046 0.000 0.746 135 E HN 0.476 nan 8.360 nan 0.000 0.466 136 T N 0.918 115.383 114.554 -0.149 0.000 2.777 136 T HA -0.129 4.211 4.350 -0.016 0.000 0.266 136 T C 1.719 176.293 174.700 -0.210 0.000 1.040 136 T CA 0.850 62.861 62.100 -0.148 0.000 1.141 136 T CB -0.034 68.762 68.868 -0.120 0.000 0.868 136 T HN 0.066 nan 8.240 nan 0.000 0.444 137 Q N 0.586 120.174 119.800 -0.352 0.000 2.079 137 Q HA 0.059 4.389 4.340 -0.016 0.000 0.200 137 Q C 2.393 178.131 176.000 -0.438 0.000 0.974 137 Q CA 0.823 56.389 55.803 -0.395 0.000 0.840 137 Q CB -0.801 27.623 28.738 -0.523 0.000 0.898 137 Q HN 0.335 nan 8.270 nan 0.000 0.430 138 L N 0.446 121.474 121.223 -0.325 0.000 2.012 138 L HA -0.099 4.232 4.340 -0.016 0.000 0.210 138 L C 2.342 179.081 176.870 -0.218 0.000 1.073 138 L CA 2.161 56.843 54.840 -0.262 0.000 0.748 138 L CB -1.776 40.185 42.059 -0.164 0.000 0.891 138 L HN 0.311 nan 8.230 nan 0.000 0.431 139 G N -0.939 107.762 108.800 -0.165 0.000 2.469 139 G HA2 -0.259 3.692 3.960 -0.016 0.000 0.219 139 G HA3 -0.259 3.692 3.960 -0.016 0.000 0.219 139 G C 1.782 176.616 174.900 -0.110 0.000 1.150 139 G CA 0.912 45.944 45.100 -0.114 0.000 0.763 139 G HN 0.369 nan 8.290 nan 0.000 0.561 140 L N -0.107 121.036 121.223 -0.132 0.000 2.109 140 L HA 0.075 4.406 4.340 -0.016 0.000 0.207 140 L C 2.817 179.635 176.870 -0.087 0.000 1.086 140 L CA 0.426 55.234 54.840 -0.052 0.000 0.760 140 L CB -0.260 41.844 42.059 0.075 0.000 0.910 140 L HN 0.184 nan 8.230 nan 0.000 0.437 141 I N -0.581 119.803 120.570 -0.309 0.000 2.264 141 I HA -0.317 3.844 4.170 -0.016 0.000 0.248 141 I C 2.622 178.672 176.117 -0.112 0.000 1.111 141 I CA 1.039 62.177 61.300 -0.270 0.000 1.382 141 I CB -0.184 37.575 38.000 -0.402 0.000 1.060 141 I HN 0.384 nan 8.210 nan 0.000 0.418 142 Q N 0.751 120.489 119.800 -0.105 0.000 2.049 142 Q HA -0.131 4.200 4.340 -0.016 0.000 0.198 142 Q C 2.191 178.170 176.000 -0.035 0.000 0.971 142 Q CA 1.393 57.158 55.803 -0.063 0.000 0.833 142 Q CB -0.280 28.421 28.738 -0.062 0.000 0.896 142 Q HN 0.522 nan 8.270 nan 0.000 0.434 143 K N 0.430 120.813 120.400 -0.028 0.000 2.057 143 K HA -0.061 4.250 4.320 -0.016 0.000 0.206 143 K C 2.051 178.655 176.600 0.007 0.000 1.050 143 K CA 1.639 57.921 56.287 -0.009 0.000 0.935 143 K CB -0.001 32.496 32.500 -0.005 0.000 0.715 143 K HN 0.214 nan 8.250 nan 0.000 0.439 144 V N -2.613 117.316 119.914 0.026 0.000 3.660 144 V HA 0.347 4.458 4.120 -0.016 0.000 0.276 144 V C 0.476 176.595 176.094 0.041 0.000 1.317 144 V CA 0.232 62.557 62.300 0.041 0.000 1.097 144 V CB -0.243 31.623 31.823 0.071 0.000 0.863 144 V HN 0.356 nan 8.190 nan 0.000 0.438 145 G N 0.397 109.215 108.800 0.030 0.000 2.785 145 G HA2 -0.117 3.834 3.960 -0.016 0.000 0.686 145 G HA3 -0.117 3.834 3.960 -0.016 0.000 0.686 145 G C -0.360 174.572 174.900 0.053 0.000 1.155 145 G CA -0.096 45.018 45.100 0.024 0.000 0.760 145 G HN 0.770 nan 8.290 nan 0.000 0.624 146 L N 0.885 122.126 121.223 0.031 0.000 2.079 146 L HA 0.043 4.374 4.340 -0.016 0.000 0.210 146 L C 2.476 179.402 176.870 0.093 0.000 1.081 146 L CA 3.080 57.954 54.840 0.057 0.000 0.752 146 L CB -0.462 41.605 42.059 0.013 0.000 0.896 146 L HN 0.815 nan 8.230 nan 0.000 0.433 147 E N -0.742 119.488 120.200 0.049 0.000 2.072 147 E HA -0.204 4.137 4.350 -0.016 0.000 0.191 147 E C 1.882 178.504 176.600 0.036 0.000 0.985 147 E CA 1.184 57.603 56.400 0.033 0.000 0.801 147 E CB -0.120 29.586 29.700 0.010 0.000 0.750 147 E HN 0.531 nan 8.360 nan 0.000 0.452 148 N N 0.300 119.026 118.700 0.044 0.000 2.120 148 N HA -0.178 4.553 4.740 -0.016 0.000 0.188 148 N C 1.585 177.125 175.510 0.050 0.000 1.024 148 N CA 0.909 53.978 53.050 0.032 0.000 0.852 148 N CB -0.498 38.010 38.487 0.034 0.000 1.003 148 N HN 0.241 nan 8.380 nan 0.000 0.424 149 Y N 1.510 121.815 120.300 0.008 0.000 2.165 149 Y HA -0.116 4.425 4.550 -0.016 0.000 0.286 149 Y C 2.038 177.997 175.900 0.099 0.000 1.155 149 Y CA 1.455 59.581 58.100 0.043 0.000 1.164 149 Y CB -0.297 38.156 38.460 -0.011 0.000 0.978 149 Y HN -0.002 nan 8.280 nan 0.000 0.513 150 L N 0.195 121.476 121.223 0.097 0.000 2.093 150 L HA -0.233 4.097 4.340 -0.016 0.000 0.208 150 L C 2.679 179.519 176.870 -0.050 0.000 1.085 150 L CA 1.809 56.665 54.840 0.026 0.000 0.755 150 L CB -0.775 41.330 42.059 0.076 0.000 0.904 150 L HN 0.339 nan 8.230 nan 0.000 0.435 151 Q N 0.188 119.951 119.800 -0.063 0.000 2.124 151 Q HA -0.186 4.145 4.340 -0.016 0.000 0.202 151 Q C 2.088 177.971 176.000 -0.196 0.000 0.977 151 Q CA 1.891 57.623 55.803 -0.119 0.000 0.850 151 Q CB 0.028 28.713 28.738 -0.089 0.000 0.901 151 Q HN 0.398 nan 8.270 nan 0.000 0.429 152 S N -0.192 115.384 115.700 -0.207 0.000 2.547 152 S HA -0.091 4.369 4.470 -0.016 0.000 0.235 152 S C 0.307 174.556 174.600 -0.585 0.000 0.980 152 S CA 0.845 58.842 58.200 -0.339 0.000 0.941 152 S CB -0.126 62.875 63.200 -0.331 0.000 0.763 152 S HN 0.513 nan 8.310 nan 0.000 0.532 153 H N -0.825 118.045 119.070 -0.333 0.000 2.674 153 H HA 0.407 4.954 4.556 -0.015 0.000 0.274 153 H C 1.494 176.706 175.328 -0.192 0.000 1.121 153 H CA -0.157 55.715 56.048 -0.293 0.000 1.132 153 H CB 0.073 29.584 29.762 -0.419 0.000 1.606 153 H HN 0.228 nan 8.280 nan 0.000 0.558 154 M N -0.448 119.053 119.600 -0.166 0.000 2.077 154 M HA -0.039 4.432 4.480 -0.016 0.000 0.261 154 M C 0.178 176.435 176.300 -0.072 0.000 1.070 154 M CA 1.556 56.758 55.300 -0.163 0.000 1.125 154 M CB 0.043 32.425 32.600 -0.363 0.000 1.339 154 M HN 0.362 nan 8.290 nan 0.000 0.409 155 H N 0.218 119.261 119.070 -0.045 0.000 2.487 155 H HA 0.205 4.752 4.556 -0.016 0.000 0.333 155 H C -0.259 175.040 175.328 -0.049 0.000 1.114 155 H CA -1.010 55.016 56.048 -0.038 0.000 1.310 155 H CB 0.882 30.619 29.762 -0.043 0.000 1.462 155 H HN 0.200 nan 8.280 nan 0.000 0.516 156 E N 0.000 120.260 120.200 0.100 0.000 2.725 156 E HA 0.000 4.341 4.350 -0.016 0.000 0.291 156 E CA 0.000 56.427 56.400 0.045 0.000 0.976 156 E CB 0.000 29.722 29.700 0.037 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440