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_A 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 0.000 176.532 176.600 -0.114 0.000 0.988 2 K CA 0.000 56.206 56.287 -0.135 0.000 0.838 2 K CB 0.000 32.450 32.500 -0.083 0.000 1.064 3 G N 0.256 108.995 108.800 -0.100 0.000 2.528 3 G HA2 0.488 4.449 3.960 0.002 0.000 0.289 3 G HA3 0.488 4.449 3.960 0.002 0.000 0.289 3 G C -0.241 174.645 174.900 -0.023 0.000 1.192 3 G CA 0.246 45.313 45.100 -0.055 0.000 0.921 3 G HN 0.981 nan 8.290 nan 0.000 0.512 4 D N -0.978 119.424 120.400 0.002 0.000 2.455 4 D HA 0.018 4.660 4.640 0.002 0.000 0.241 4 D C 1.516 177.842 176.300 0.043 0.000 1.138 4 D CA 0.003 54.022 54.000 0.032 0.000 0.877 4 D CB 0.928 41.769 40.800 0.068 0.000 1.187 4 D HN 0.400 nan 8.370 nan 0.000 0.451 5 K N 2.949 123.364 120.400 0.025 0.000 2.148 5 K HA -0.134 4.187 4.320 0.002 0.000 0.204 5 K C 1.432 178.022 176.600 -0.017 0.000 1.050 5 K CA 0.918 57.204 56.287 -0.002 0.000 0.942 5 K CB 0.158 32.648 32.500 -0.016 0.000 0.724 5 K HN 0.336 nan 8.250 nan 0.000 0.446 6 K N 0.285 120.680 120.400 -0.008 0.000 2.155 6 K HA -0.042 4.279 4.320 0.002 0.000 0.203 6 K C 1.928 178.505 176.600 -0.039 0.000 1.052 6 K CA 0.830 57.035 56.287 -0.138 0.000 0.948 6 K CB 0.139 32.418 32.500 -0.369 0.000 0.728 6 K HN -0.018 nan 8.250 nan 0.000 0.448 7 V N 1.984 121.999 119.914 0.168 0.000 2.255 7 V HA -0.296 3.825 4.120 0.002 0.000 0.247 7 V C 2.156 178.326 176.094 0.126 0.000 1.051 7 V CA 1.807 64.247 62.300 0.234 0.000 1.018 7 V CB -0.364 31.567 31.823 0.180 0.000 0.641 7 V HN 0.287 nan 8.190 nan 0.000 0.445 8 I N -0.437 120.169 120.570 0.061 0.000 2.194 8 I HA -0.369 3.802 4.170 0.002 0.000 0.246 8 I C 2.656 178.773 176.117 0.000 0.000 1.093 8 I CA 1.790 63.107 61.300 0.027 0.000 1.355 8 I CB -0.431 37.571 38.000 0.004 0.000 1.046 8 I HN 0.411 nan 8.210 nan 0.000 0.413 9 Q N -0.528 119.240 119.800 -0.054 0.000 2.079 9 Q HA -0.185 4.156 4.340 0.002 0.000 0.200 9 Q C 2.290 178.210 176.000 -0.133 0.000 0.974 9 Q CA 1.097 56.828 55.803 -0.120 0.000 0.840 9 Q CB -0.139 28.475 28.738 -0.206 0.000 0.898 9 Q HN 0.574 nan 8.270 nan 0.000 0.430 10 H N 0.592 119.632 119.070 -0.051 0.000 2.319 10 H HA -0.112 4.445 4.556 0.002 0.000 0.299 10 H C 2.213 177.538 175.328 -0.004 0.000 1.092 10 H CA 1.280 57.311 56.048 -0.029 0.000 1.302 10 H CB -0.170 29.583 29.762 -0.016 0.000 1.373 10 H HN 0.229 nan 8.280 nan 0.000 0.497 11 L N 0.506 121.807 121.223 0.130 0.000 2.012 11 L HA -0.207 4.134 4.340 0.002 0.000 0.210 11 L C 2.390 179.291 176.870 0.051 0.000 1.073 11 L CA 1.031 55.920 54.840 0.082 0.000 0.748 11 L CB -0.444 41.659 42.059 0.073 0.000 0.891 11 L HN 0.231 nan 8.230 nan 0.000 0.431 12 N N 0.232 118.949 118.700 0.028 0.000 2.223 12 N HA -0.202 4.539 4.740 0.002 0.000 0.185 12 N C 1.801 177.314 175.510 0.005 0.000 1.016 12 N CA 1.180 54.235 53.050 0.008 0.000 0.863 12 N CB -0.068 38.413 38.487 -0.011 0.000 0.983 12 N HN 0.342 nan 8.380 nan 0.000 0.429 13 K N 0.669 121.072 120.400 0.004 0.000 2.057 13 K HA -0.039 4.282 4.320 0.002 0.000 0.206 13 K C 1.769 178.387 176.600 0.030 0.000 1.050 13 K CA 0.708 57.000 56.287 0.008 0.000 0.935 13 K CB 0.071 32.572 32.500 0.003 0.000 0.715 13 K HN -0.047 nan 8.250 nan 0.000 0.439 14 I N 1.897 122.497 120.570 0.050 0.000 2.208 14 I HA -0.259 3.912 4.170 0.002 0.000 0.245 14 I C 2.399 178.538 176.117 0.036 0.000 1.097 14 I CA 0.927 62.254 61.300 0.046 0.000 1.363 14 I CB -1.333 36.697 38.000 0.049 0.000 1.051 14 I HN 0.289 nan 8.210 nan 0.000 0.413 15 L N 1.633 122.876 121.223 0.033 0.000 2.046 15 L HA -0.036 4.305 4.340 0.002 0.000 0.208 15 L C 2.411 179.289 176.870 0.014 0.000 1.077 15 L CA 2.215 57.072 54.840 0.028 0.000 0.747 15 L CB -1.295 40.779 42.059 0.026 0.000 0.896 15 L HN 0.203 nan 8.230 nan 0.000 0.432 16 G N -0.536 108.268 108.800 0.007 0.000 2.440 16 G HA2 -0.315 3.646 3.960 0.002 0.000 0.218 16 G HA3 -0.315 3.646 3.960 0.002 0.000 0.218 16 G C 1.409 176.304 174.900 -0.008 0.000 1.154 16 G CA 0.895 45.991 45.100 -0.005 0.000 0.767 16 G HN 0.488 nan 8.290 nan 0.000 0.552 17 N N 0.799 119.501 118.700 0.003 0.000 2.188 17 N HA -0.058 4.683 4.740 0.002 0.000 0.184 17 N C 2.113 177.618 175.510 -0.009 0.000 1.018 17 N CA 0.943 53.994 53.050 0.001 0.000 0.858 17 N CB -0.237 38.263 38.487 0.022 0.000 0.989 17 N HN 0.306 nan 8.380 nan 0.000 0.426 18 E N 0.879 121.086 120.200 0.013 0.000 2.106 18 E HA -0.051 4.300 4.350 0.002 0.000 0.192 18 E C 2.213 178.799 176.600 -0.024 0.000 0.984 18 E CA 0.385 56.799 56.400 0.023 0.000 0.806 18 E CB -0.215 29.524 29.700 0.066 0.000 0.750 18 E HN 0.393 nan 8.360 nan 0.000 0.458 19 L N 0.442 121.649 121.223 -0.026 0.000 2.056 19 L HA -0.125 4.216 4.340 0.002 0.000 0.207 19 L C 2.536 179.362 176.870 -0.075 0.000 1.078 19 L CA 0.716 55.529 54.840 -0.044 0.000 0.749 19 L CB -0.387 41.652 42.059 -0.033 0.000 0.901 19 L HN 0.075 nan 8.230 nan 0.000 0.433 20 I N 0.084 120.606 120.570 -0.081 0.000 2.163 20 I HA -0.321 3.850 4.170 0.002 0.000 0.243 20 I C 2.822 178.814 176.117 -0.208 0.000 1.085 20 I CA 1.352 62.585 61.300 -0.113 0.000 1.347 20 I CB -0.500 37.448 38.000 -0.087 0.000 1.044 20 I HN 0.211 nan 8.210 nan 0.000 0.408 21 A N 0.941 123.595 122.820 -0.276 0.000 1.902 21 A HA -0.174 4.147 4.320 0.002 0.000 0.217 21 A C 2.290 179.532 177.584 -0.569 0.000 1.181 21 A CA 1.462 53.113 52.037 -0.642 0.000 0.623 21 A CB -0.836 17.858 19.000 -0.511 0.000 0.818 21 A HN 0.370 nan 8.150 nan 0.000 0.443 22 I N 0.247 120.686 120.570 -0.219 0.000 2.091 22 I HA -0.346 3.825 4.170 0.002 0.000 0.239 22 I C 2.168 178.267 176.117 -0.029 0.000 1.061 22 I CA 1.809 63.065 61.300 -0.073 0.000 1.317 22 I CB -0.491 37.483 38.000 -0.044 0.000 1.031 22 I HN 0.313 nan 8.210 nan 0.000 0.401 23 N N 0.177 118.832 118.700 -0.074 0.000 2.188 23 N HA -0.211 4.530 4.740 0.002 0.000 0.184 23 N C 1.705 177.182 175.510 -0.055 0.000 1.018 23 N CA 0.967 53.993 53.050 -0.039 0.000 0.858 23 N CB -0.400 38.045 38.487 -0.070 0.000 0.989 23 N HN 0.460 nan 8.380 nan 0.000 0.426 24 Q N -0.427 119.276 119.800 -0.162 0.000 2.050 24 Q HA -0.148 4.193 4.340 0.002 0.000 0.202 24 Q C 1.219 177.148 176.000 -0.118 0.000 0.980 24 Q CA 1.273 56.935 55.803 -0.235 0.000 0.840 24 Q CB -0.118 28.466 28.738 -0.256 0.000 0.898 24 Q HN 0.328 nan 8.270 nan 0.000 0.424 25 Y N -0.583 119.721 120.300 0.008 0.000 2.242 25 Y HA -0.156 4.395 4.550 0.002 0.000 0.291 25 Y C 1.968 177.921 175.900 0.088 0.000 1.137 25 Y CA 0.506 58.675 58.100 0.116 0.000 1.181 25 Y CB -0.910 37.644 38.460 0.156 0.000 0.989 25 Y HN 0.228 nan 8.280 nan 0.000 0.527 26 F N -0.207 119.816 119.950 0.121 0.000 2.186 26 F HA -0.142 4.386 4.527 0.002 0.000 0.299 26 F C 2.178 178.006 175.800 0.045 0.000 1.090 26 F CA 0.837 58.887 58.000 0.084 0.000 1.307 26 F CB -0.388 38.631 39.000 0.033 0.000 1.019 26 F HN 0.035 nan 8.300 nan 0.000 0.489 27 L N -0.243 121.067 121.223 0.146 0.000 2.109 27 L HA -0.163 4.178 4.340 0.002 0.000 0.207 27 L C 2.285 179.113 176.870 -0.070 0.000 1.086 27 L CA 1.995 56.846 54.840 0.019 0.000 0.760 27 L CB -1.108 40.916 42.059 -0.058 0.000 0.910 27 L HN 0.207 nan 8.230 nan 0.000 0.437 28 H N -1.855 117.145 119.070 -0.117 0.000 2.353 28 H HA -0.152 4.405 4.556 0.002 0.000 0.300 28 H C 2.439 177.617 175.328 -0.249 0.000 1.090 28 H CA 1.142 56.981 56.048 -0.349 0.000 1.327 28 H CB 0.077 29.657 29.762 -0.303 0.000 1.383 28 H HN 0.455 nan 8.280 nan 0.000 0.508 29 S N 0.463 116.237 115.700 0.122 0.000 2.359 29 S HA -0.205 4.266 4.470 0.002 0.000 0.223 29 S C 2.145 176.742 174.600 -0.005 0.000 1.039 29 S CA 1.386 59.669 58.200 0.138 0.000 1.042 29 S CB 0.022 63.193 63.200 -0.048 0.000 0.915 29 S HN 0.224 nan 8.310 nan 0.000 0.439 30 R N 0.542 120.951 120.500 -0.151 0.000 2.189 30 R HA 0.269 4.611 4.340 0.002 0.000 0.218 30 R C 2.273 178.454 176.300 -0.198 0.000 1.074 30 R CA 1.071 57.084 56.100 -0.144 0.000 0.991 30 R CB -0.715 29.530 30.300 -0.091 0.000 0.883 30 R HN 0.533 nan 8.270 nan 0.000 0.457 31 M N -1.701 117.705 119.600 -0.323 0.000 2.156 31 M HA -0.145 4.336 4.480 0.002 0.000 0.264 31 M C 1.384 177.226 176.300 -0.763 0.000 1.067 31 M CA 1.267 56.143 55.300 -0.706 0.000 1.131 31 M CB -0.228 31.834 32.600 -0.897 0.000 1.368 31 M HN 0.135 nan 8.290 nan 0.000 0.416 32 W N 1.323 122.418 121.300 -0.341 0.000 2.358 32 W HA -0.106 4.555 4.660 0.002 0.000 0.303 32 W C 2.007 178.510 176.519 -0.027 0.000 1.208 32 W CA 1.263 58.565 57.345 -0.072 0.000 1.274 32 W CB -1.383 28.106 29.460 0.048 0.000 1.138 32 W HN 0.410 nan 8.180 nan 0.000 0.515 33 N N 0.174 118.951 118.700 0.129 0.000 2.120 33 N HA -0.212 4.529 4.740 0.002 0.000 0.188 33 N C 1.372 176.905 175.510 0.038 0.000 1.024 33 N CA 1.524 54.614 53.050 0.066 0.000 0.852 33 N CB -0.521 37.966 38.487 -0.001 0.000 1.003 33 N HN -0.052 nan 8.380 nan 0.000 0.424 34 D N 0.484 120.846 120.400 -0.063 0.000 2.116 34 D HA -0.195 4.446 4.640 0.002 0.000 0.193 34 D C 1.120 177.469 176.300 0.080 0.000 0.998 34 D CA 1.165 55.121 54.000 -0.074 0.000 0.836 34 D CB -0.082 40.563 40.800 -0.259 0.000 0.951 34 D HN 0.333 nan 8.370 nan 0.000 0.449 35 W N -0.028 121.333 121.300 0.101 0.000 2.937 35 W HA 0.361 5.022 4.660 0.002 0.000 0.245 35 W C 1.658 178.232 176.519 0.092 0.000 1.306 35 W CA 0.979 58.385 57.345 0.101 0.000 1.470 35 W CB -0.712 28.831 29.460 0.139 0.000 1.132 35 W HN 0.300 nan 8.180 nan 0.000 0.675 36 G N 0.484 109.446 108.800 0.271 0.000 2.141 36 G HA2 -0.289 3.672 3.960 0.002 0.000 0.242 36 G HA3 -0.289 3.672 3.960 0.002 0.000 0.242 36 G C 0.031 175.027 174.900 0.160 0.000 0.982 36 G CA -0.264 44.943 45.100 0.178 0.000 0.662 36 G HN 0.186 nan 8.290 nan 0.000 0.527 37 L N 0.712 122.070 121.223 0.225 0.000 2.512 37 L HA 0.334 4.675 4.340 0.002 0.000 0.247 37 L C 1.772 178.704 176.870 0.104 0.000 1.204 37 L CA -0.549 54.382 54.840 0.152 0.000 1.153 37 L CB 0.418 42.606 42.059 0.214 0.000 1.415 37 L HN 0.084 nan 8.230 nan 0.000 0.406 38 K N 0.546 120.992 120.400 0.078 0.000 2.217 38 K HA -0.089 4.232 4.320 0.002 0.000 0.202 38 K C 1.935 178.567 176.600 0.053 0.000 1.051 38 K CA 0.670 56.998 56.287 0.069 0.000 0.952 38 K CB 0.197 32.737 32.500 0.067 0.000 0.736 38 K HN 0.405 nan 8.250 nan 0.000 0.453 39 R N 1.227 121.748 120.500 0.035 0.000 2.073 39 R HA 0.003 4.345 4.340 0.002 0.000 0.229 39 R C 2.246 178.592 176.300 0.077 0.000 1.120 39 R CA 0.660 56.787 56.100 0.046 0.000 0.967 39 R CB -0.078 30.202 30.300 -0.033 0.000 0.862 39 R HN 0.081 nan 8.270 nan 0.000 0.436 40 L N -0.277 120.927 121.223 -0.031 0.000 2.017 40 L HA -0.090 4.251 4.340 0.002 0.000 0.208 40 L C 2.532 179.360 176.870 -0.070 0.000 1.073 40 L CA 1.504 56.158 54.840 -0.308 0.000 0.745 40 L CB -0.760 40.650 42.059 -1.081 0.000 0.894 40 L HN 0.450 nan 8.230 nan 0.000 0.432 41 G N -0.510 108.348 108.800 0.096 0.000 2.476 41 G HA2 -0.312 3.649 3.960 0.002 0.000 0.218 41 G HA3 -0.312 3.649 3.960 0.002 0.000 0.218 41 G C 1.728 176.703 174.900 0.125 0.000 1.164 41 G CA 0.942 46.170 45.100 0.213 0.000 0.768 41 G HN 0.493 nan 8.290 nan 0.000 0.560 42 A N 0.275 123.144 122.820 0.082 0.000 1.877 42 A HA -0.098 4.223 4.320 0.002 0.000 0.216 42 A C 2.086 179.763 177.584 0.155 0.000 1.186 42 A CA 2.084 54.165 52.037 0.073 0.000 0.620 42 A CB -0.896 18.167 19.000 0.104 0.000 0.822 42 A HN 0.569 nan 8.150 nan 0.000 0.443 43 H N -0.583 118.547 119.070 0.100 0.000 2.319 43 H HA -0.178 4.379 4.556 0.002 0.000 0.299 43 H C 2.054 177.383 175.328 0.002 0.000 1.092 43 H CA 2.190 58.271 56.048 0.056 0.000 1.302 43 H CB -0.012 29.727 29.762 -0.039 0.000 1.373 43 H HN 0.528 nan 8.280 nan 0.000 0.497 44 E N -0.614 119.699 120.200 0.189 0.000 2.150 44 E HA -0.195 4.156 4.350 0.002 0.000 0.193 44 E C 1.985 178.622 176.600 0.062 0.000 0.985 44 E CA 1.123 57.646 56.400 0.205 0.000 0.814 44 E CB -0.520 29.494 29.700 0.522 0.000 0.752 44 E HN 0.663 nan 8.360 nan 0.000 0.466 45 Y N 0.255 120.475 120.300 -0.134 0.000 2.128 45 Y HA -0.276 4.275 4.550 0.002 0.000 0.284 45 Y C 1.928 177.654 175.900 -0.290 0.000 1.154 45 Y CA 2.592 60.526 58.100 -0.278 0.000 1.149 45 Y CB -0.581 37.641 38.460 -0.397 0.000 0.976 45 Y HN 0.239 nan 8.280 nan 0.000 0.505 46 H N -0.188 118.758 119.070 -0.206 0.000 2.387 46 H HA -0.136 4.421 4.556 0.002 0.000 0.299 46 H C 2.089 177.210 175.328 -0.345 0.000 1.090 46 H CA 1.490 57.345 56.048 -0.322 0.000 1.332 46 H CB 0.075 29.667 29.762 -0.284 0.000 1.386 46 H HN 0.380 nan 8.280 nan 0.000 0.516 47 E N 0.118 120.154 120.200 -0.272 0.000 2.077 47 E HA -0.166 4.185 4.350 0.002 0.000 0.193 47 E C 2.427 179.019 176.600 -0.012 0.000 0.989 47 E CA 0.903 57.142 56.400 -0.269 0.000 0.800 47 E CB -0.429 28.973 29.700 -0.497 0.000 0.746 47 E HN 0.284 nan 8.360 nan 0.000 0.452 48 S N 0.559 116.291 115.700 0.054 0.000 2.359 48 S HA -0.142 4.329 4.470 0.002 0.000 0.224 48 S C 1.993 176.565 174.600 -0.047 0.000 1.035 48 S CA 0.868 59.135 58.200 0.112 0.000 1.018 48 S CB -0.087 63.206 63.200 0.155 0.000 0.876 48 S HN 0.095 nan 8.310 nan 0.000 0.448 49 I N 2.262 122.693 120.570 -0.231 0.000 2.208 49 I HA -0.144 4.027 4.170 0.002 0.000 0.245 49 I C 2.025 178.039 176.117 -0.172 0.000 1.097 49 I CA 1.447 62.614 61.300 -0.222 0.000 1.363 49 I CB -1.630 36.190 38.000 -0.301 0.000 1.051 49 I HN 0.313 nan 8.210 nan 0.000 0.413 50 D N 0.762 121.053 120.400 -0.183 0.000 2.149 50 D HA -0.173 4.468 4.640 0.002 0.000 0.198 50 D C 2.071 178.137 176.300 -0.390 0.000 0.990 50 D CA 0.953 54.783 54.000 -0.283 0.000 0.839 50 D CB -0.116 40.546 40.800 -0.230 0.000 0.948 50 D HN 0.371 nan 8.370 nan 0.000 0.460 51 E N -0.025 120.113 120.200 -0.104 0.000 2.204 51 E HA -0.058 4.293 4.350 0.002 0.000 0.194 51 E C 2.183 178.771 176.600 -0.020 0.000 0.989 51 E CA 0.377 56.798 56.400 0.035 0.000 0.824 51 E CB -0.138 29.641 29.700 0.131 0.000 0.756 51 E HN 0.432 nan 8.360 nan 0.000 0.477 52 M N 0.311 119.872 119.600 -0.065 0.000 2.156 52 M HA -0.114 4.367 4.480 0.002 0.000 0.264 52 M C 2.153 178.418 176.300 -0.058 0.000 1.067 52 M CA 1.331 56.600 55.300 -0.051 0.000 1.131 52 M CB -0.148 32.418 32.600 -0.057 0.000 1.368 52 M HN -0.100 nan 8.290 nan 0.000 0.416 53 K N -0.466 119.860 120.400 -0.124 0.000 2.057 53 K HA -0.145 4.176 4.320 0.002 0.000 0.207 53 K C 1.690 178.267 176.600 -0.038 0.000 1.049 53 K CA 1.469 57.691 56.287 -0.109 0.000 0.931 53 K CB -0.304 32.091 32.500 -0.175 0.000 0.714 53 K HN 0.506 nan 8.250 nan 0.000 0.440 54 H N -0.287 118.792 119.070 0.016 0.000 2.357 54 H HA -0.046 4.511 4.556 0.002 0.000 0.301 54 H C 2.140 177.481 175.328 0.021 0.000 1.082 54 H CA 0.724 56.786 56.048 0.023 0.000 1.342 54 H CB 0.010 29.794 29.762 0.036 0.000 1.389 54 H HN 0.260 nan 8.280 nan 0.000 0.511 55 A N 1.061 123.961 122.820 0.133 0.000 1.917 55 A HA -0.286 4.035 4.320 0.002 0.000 0.219 55 A C 2.019 179.634 177.584 0.052 0.000 1.182 55 A CA 2.132 54.211 52.037 0.071 0.000 0.633 55 A CB -0.529 18.493 19.000 0.036 0.000 0.819 55 A HN 0.419 nan 8.150 nan 0.000 0.448 56 D N -0.517 119.906 120.400 0.038 0.000 2.104 56 D HA -0.147 4.495 4.640 0.002 0.000 0.194 56 D C 1.935 178.260 176.300 0.042 0.000 0.994 56 D CA 1.622 55.640 54.000 0.029 0.000 0.830 56 D CB -0.200 40.608 40.800 0.012 0.000 0.959 56 D HN 0.477 nan 8.370 nan 0.000 0.452 57 K N -0.357 120.077 120.400 0.058 0.000 2.103 57 K HA -0.104 4.217 4.320 0.002 0.000 0.207 57 K C 2.334 178.971 176.600 0.063 0.000 1.048 57 K CA 0.700 57.024 56.287 0.060 0.000 0.930 57 K CB -0.121 32.426 32.500 0.078 0.000 0.716 57 K HN 0.255 nan 8.250 nan 0.000 0.444 58 L N 0.599 121.863 121.223 0.068 0.000 2.093 58 L HA -0.154 4.187 4.340 0.002 0.000 0.208 58 L C 2.284 179.188 176.870 0.057 0.000 1.085 58 L CA 0.952 55.830 54.840 0.063 0.000 0.755 58 L CB -0.307 41.788 42.059 0.061 0.000 0.904 58 L HN 0.154 nan 8.230 nan 0.000 0.435 59 I N -0.253 120.347 120.570 0.049 0.000 2.179 59 I HA -0.284 3.887 4.170 0.002 0.000 0.242 59 I C 2.436 178.585 176.117 0.053 0.000 1.088 59 I CA 1.385 62.711 61.300 0.042 0.000 1.357 59 I CB -0.282 37.736 38.000 0.030 0.000 1.051 59 I HN 0.274 nan 8.210 nan 0.000 0.409 60 E N 0.316 120.550 120.200 0.055 0.000 2.051 60 E HA -0.283 4.068 4.350 0.002 0.000 0.192 60 E C 2.239 178.905 176.600 0.109 0.000 0.991 60 E CA 1.119 57.559 56.400 0.066 0.000 0.799 60 E CB -0.136 29.590 29.700 0.043 0.000 0.748 60 E HN 0.225 nan 8.360 nan 0.000 0.449 61 R N 1.243 121.808 120.500 0.107 0.000 2.073 61 R HA -0.085 4.256 4.340 0.002 0.000 0.234 61 R C 2.086 178.486 176.300 0.166 0.000 1.134 61 R CA 1.243 57.439 56.100 0.160 0.000 0.952 61 R CB -0.539 29.832 30.300 0.118 0.000 0.850 61 R HN 0.161 nan 8.270 nan 0.000 0.433 62 I N 0.057 120.689 120.570 0.103 0.000 2.208 62 I HA -0.277 3.894 4.170 0.002 0.000 0.245 62 I C 1.603 177.756 176.117 0.060 0.000 1.097 62 I CA 0.768 62.109 61.300 0.069 0.000 1.363 62 I CB -0.255 37.773 38.000 0.046 0.000 1.051 62 I HN 0.160 nan 8.210 nan 0.000 0.413 63 L N -0.191 121.079 121.223 0.078 0.000 2.056 63 L HA -0.204 4.137 4.340 0.002 0.000 0.207 63 L C 2.323 179.246 176.870 0.088 0.000 1.078 63 L CA 1.783 56.663 54.840 0.067 0.000 0.749 63 L CB -1.368 40.733 42.059 0.070 0.000 0.901 63 L HN 0.227 nan 8.230 nan 0.000 0.433 64 F N 0.033 119.990 119.950 0.012 0.000 2.171 64 F HA -0.179 4.349 4.527 0.001 0.000 0.300 64 F C 2.029 177.836 175.800 0.013 0.000 1.090 64 F CA 1.363 59.370 58.000 0.013 0.000 1.293 64 F CB -0.266 38.743 39.000 0.016 0.000 1.013 64 F HN -0.002 nan 8.300 nan 0.000 0.486 65 L N 0.031 121.140 121.223 -0.189 0.000 2.610 65 L HA -0.028 4.313 4.340 0.002 0.000 0.232 65 L C 0.775 177.537 176.870 -0.180 0.000 1.149 65 L CA 0.926 55.613 54.840 -0.255 0.000 0.872 65 L CB -0.511 41.508 42.059 -0.066 0.000 0.992 65 L HN 0.187 nan 8.230 nan 0.000 0.447 66 E N -0.878 119.244 120.200 -0.129 0.000 3.687 66 E HA -0.129 4.222 4.350 0.002 0.000 0.319 66 E C 0.496 177.066 176.600 -0.049 0.000 0.821 66 E CA 0.664 57.011 56.400 -0.087 0.000 1.195 66 E CB -1.326 28.310 29.700 -0.107 0.000 1.605 66 E HN 0.522 nan 8.360 nan 0.000 0.419 67 G N -0.367 108.414 108.800 -0.032 0.000 2.535 67 G HA2 0.626 4.587 3.960 0.002 0.000 0.303 67 G HA3 0.626 4.587 3.960 0.002 0.000 0.303 67 G C -0.418 174.477 174.900 -0.009 0.000 1.237 67 G CA -0.793 44.296 45.100 -0.019 0.000 0.986 67 G HN 0.064 nan 8.290 nan 0.000 0.494 68 L N 1.641 122.858 121.223 -0.009 0.000 2.264 68 L HA 0.275 4.616 4.340 0.002 0.000 0.287 68 L C -2.117 174.751 176.870 -0.003 0.000 1.039 68 L CA -1.532 53.304 54.840 -0.007 0.000 0.829 68 L CB 1.708 43.760 42.059 -0.012 0.000 1.211 68 L HN 0.239 nan 8.230 nan 0.000 0.427 69 P HA 0.046 nan 4.420 nan 0.000 0.271 69 P C -0.673 176.626 177.300 -0.002 0.000 1.216 69 P CA -0.259 62.844 63.100 0.005 0.000 0.771 69 P CB 0.537 32.244 31.700 0.012 0.000 0.864 70 N N 3.196 121.893 118.700 -0.004 0.000 2.558 70 N HA 0.129 4.870 4.740 0.002 0.000 0.233 70 N C -0.267 175.237 175.510 -0.010 0.000 1.038 70 N CA -0.107 52.937 53.050 -0.010 0.000 0.934 70 N CB -0.185 38.293 38.487 -0.014 0.000 1.175 70 N HN 0.156 nan 8.380 nan 0.000 0.512 71 L N 2.520 123.737 121.223 -0.012 0.000 2.667 71 L HA 0.257 4.598 4.340 0.002 0.000 0.232 71 L C 1.880 178.738 176.870 -0.019 0.000 1.138 71 L CA 0.184 55.015 54.840 -0.015 0.000 0.921 71 L CB 0.220 42.270 42.059 -0.015 0.000 1.180 71 L HN 0.497 nan 8.230 nan 0.000 0.487 72 Q N -0.090 119.699 119.800 -0.018 0.000 2.204 72 Q HA 0.034 4.376 4.340 0.002 0.000 0.198 72 Q C -0.143 175.844 176.000 -0.022 0.000 0.946 72 Q CA 0.971 56.762 55.803 -0.020 0.000 0.859 72 Q CB 0.474 29.201 28.738 -0.018 0.000 0.946 72 Q HN 0.234 nan 8.270 nan 0.000 0.474 73 D N 0.932 121.319 120.400 -0.021 0.000 2.317 73 D HA 0.239 4.880 4.640 0.002 0.000 0.234 73 D C -1.086 175.200 176.300 -0.024 0.000 1.112 73 D CA -0.265 53.722 54.000 -0.022 0.000 0.840 73 D CB 1.276 42.063 40.800 -0.021 0.000 1.078 73 D HN 0.147 nan 8.370 nan 0.000 0.486 74 L N 2.476 123.683 121.223 -0.026 0.000 2.305 74 L HA 0.575 4.916 4.340 0.002 0.000 0.284 74 L C 0.604 177.457 176.870 -0.029 0.000 1.013 74 L CA -0.296 54.526 54.840 -0.030 0.000 0.819 74 L CB 1.476 43.514 42.059 -0.035 0.000 1.227 74 L HN 0.364 nan 8.230 nan 0.000 0.417 75 G N 2.809 111.591 108.800 -0.029 0.000 2.525 75 G HA2 0.179 4.140 3.960 0.002 0.000 0.276 75 G HA3 0.179 4.140 3.960 0.002 0.000 0.276 75 G C -0.762 174.121 174.900 -0.028 0.000 1.388 75 G CA -0.611 44.474 45.100 -0.025 0.000 1.050 75 G HN 0.646 nan 8.290 nan 0.000 0.520 76 K N -0.541 119.845 120.400 -0.022 0.000 2.297 76 K HA 0.319 4.640 4.320 0.002 0.000 0.286 76 K C -0.409 176.174 176.600 -0.028 0.000 1.053 76 K CA -0.442 55.833 56.287 -0.021 0.000 0.940 76 K CB 0.450 32.944 32.500 -0.011 0.000 1.019 76 K HN 0.067 nan 8.250 nan 0.000 0.475 77 L N 5.596 126.796 121.223 -0.038 0.000 2.367 77 L HA 0.238 4.579 4.340 0.002 0.000 0.275 77 L C -0.277 176.575 176.870 -0.030 0.000 1.129 77 L CA 0.324 55.130 54.840 -0.055 0.000 0.839 77 L CB 0.411 42.426 42.059 -0.074 0.000 1.133 77 L HN 0.555 nan 8.230 nan 0.000 0.453 78 L N 5.437 126.651 121.223 -0.015 0.000 2.288 78 L HA 0.380 4.721 4.340 0.002 0.000 0.283 78 L C -0.459 176.453 176.870 0.070 0.000 1.072 78 L CA -0.330 54.534 54.840 0.039 0.000 0.862 78 L CB 0.265 42.371 42.059 0.077 0.000 1.245 78 L HN 0.346 nan 8.230 nan 0.000 0.432 79 I N 2.537 123.146 120.570 0.064 0.000 2.321 79 I HA 0.365 4.536 4.170 0.002 0.000 0.291 79 I C 0.959 177.203 176.117 0.213 0.000 0.998 79 I CA -0.069 61.316 61.300 0.141 0.000 1.227 79 I CB 1.270 39.288 38.000 0.030 0.000 1.368 79 I HN 0.459 nan 8.210 nan 0.000 0.466 80 G N 4.442 113.440 108.800 0.330 0.000 2.504 80 G HA2 0.404 4.365 3.960 0.002 0.000 0.288 80 G HA3 0.404 4.365 3.960 0.002 0.000 0.288 80 G C 0.287 175.255 174.900 0.114 0.000 1.182 80 G CA -0.282 44.889 45.100 0.118 0.000 0.894 80 G HN 0.718 nan 8.290 nan 0.000 0.521 81 E N -0.633 119.632 120.200 0.109 0.000 2.498 81 E HA 0.112 4.463 4.350 0.002 0.000 0.203 81 E C 0.082 176.801 176.600 0.198 0.000 1.013 81 E CA -0.070 56.427 56.400 0.162 0.000 0.927 81 E CB 0.376 30.137 29.700 0.101 0.000 1.012 81 E HN 0.606 nan 8.360 nan 0.000 0.482 82 N N -2.192 116.591 118.700 0.138 0.000 3.020 82 N HA 0.089 4.830 4.740 0.002 0.000 0.248 82 N C 0.289 175.889 175.510 0.151 0.000 1.480 82 N CA -0.552 52.536 53.050 0.064 0.000 0.874 82 N CB 0.593 39.037 38.487 -0.072 0.000 1.433 82 N HN -0.315 nan 8.380 nan 0.000 0.530 83 T N 0.287 114.984 114.554 0.238 0.000 2.665 83 T HA -0.202 4.149 4.350 0.002 0.000 0.268 83 T C 1.325 176.171 174.700 0.243 0.000 1.035 83 T CA 2.222 64.590 62.100 0.446 0.000 1.151 83 T CB -0.432 68.739 68.868 0.505 0.000 0.862 83 T HN 0.582 nan 8.240 nan 0.000 0.438 84 Q N 0.805 120.664 119.800 0.099 0.000 2.084 84 Q HA -0.126 4.215 4.340 0.002 0.000 0.202 84 Q C 2.388 178.404 176.000 0.027 0.000 0.978 84 Q CA 1.352 57.168 55.803 0.021 0.000 0.844 84 Q CB -0.225 28.500 28.738 -0.020 0.000 0.898 84 Q HN 0.612 nan 8.270 nan 0.000 0.426 85 E N 0.536 120.754 120.200 0.030 0.000 2.110 85 E HA -0.160 4.191 4.350 0.002 0.000 0.193 85 E C 2.021 178.626 176.600 0.009 0.000 0.988 85 E CA 1.123 57.538 56.400 0.024 0.000 0.804 85 E CB -0.085 29.633 29.700 0.030 0.000 0.745 85 E HN 0.394 nan 8.360 nan 0.000 0.458 86 M N 0.333 119.896 119.600 -0.062 0.000 2.117 86 M HA -0.160 4.321 4.480 0.002 0.000 0.262 86 M C 2.252 178.528 176.300 -0.039 0.000 1.065 86 M CA 1.314 56.416 55.300 -0.330 0.000 1.114 86 M CB -0.196 31.910 32.600 -0.823 0.000 1.361 86 M HN 0.085 nan 8.290 nan 0.000 0.408 87 L N -0.481 120.817 121.223 0.125 0.000 2.093 87 L HA -0.211 4.130 4.340 0.002 0.000 0.208 87 L C 2.667 179.586 176.870 0.082 0.000 1.085 87 L CA 1.025 55.957 54.840 0.153 0.000 0.755 87 L CB -0.585 41.524 42.059 0.084 0.000 0.904 87 L HN 0.285 nan 8.230 nan 0.000 0.435 88 Q N -0.315 119.515 119.800 0.051 0.000 2.079 88 Q HA -0.170 4.172 4.340 0.002 0.000 0.200 88 Q C 2.358 178.401 176.000 0.072 0.000 0.974 88 Q CA 2.003 57.829 55.803 0.038 0.000 0.840 88 Q CB -0.549 28.201 28.738 0.021 0.000 0.898 88 Q HN 0.490 nan 8.270 nan 0.000 0.430 89 C N 0.950 120.313 119.300 0.105 0.000 2.413 89 C HA -0.144 4.317 4.460 0.002 0.000 0.276 89 C C 2.078 177.191 174.990 0.205 0.000 1.248 89 C CA 0.975 60.087 59.018 0.156 0.000 1.742 89 C CB -1.029 26.847 27.740 0.227 0.000 2.017 89 C HN 0.569 nan 8.230 nan 0.000 0.481 90 D N 0.454 121.009 120.400 0.258 0.000 2.144 90 D HA -0.093 4.548 4.640 0.002 0.000 0.199 90 D C 1.902 178.287 176.300 0.143 0.000 0.984 90 D CA 0.788 54.978 54.000 0.318 0.000 0.834 90 D CB -0.528 40.442 40.800 0.283 0.000 0.955 90 D HN 0.310 nan 8.370 nan 0.000 0.465 91 L N 1.188 122.450 121.223 0.065 0.000 2.027 91 L HA -0.092 4.249 4.340 0.002 0.000 0.206 91 L C 1.524 178.418 176.870 0.040 0.000 1.074 91 L CA 1.617 56.463 54.840 0.010 0.000 0.745 91 L CB -0.819 41.238 42.059 -0.004 0.000 0.898 91 L HN -0.106 nan 8.230 nan 0.000 0.433 92 N N -0.245 118.490 118.700 0.058 0.000 2.069 92 N HA -0.226 4.515 4.740 0.002 0.000 0.191 92 N C 1.846 177.395 175.510 0.064 0.000 1.031 92 N CA 1.687 54.769 53.050 0.054 0.000 0.852 92 N CB -0.665 37.855 38.487 0.055 0.000 1.018 92 N HN 0.295 nan 8.380 nan 0.000 0.423 93 L N 1.913 123.192 121.223 0.094 0.000 2.012 93 L HA -0.152 4.189 4.340 0.002 0.000 0.210 93 L C 2.020 178.950 176.870 0.101 0.000 1.073 93 L CA 1.767 56.667 54.840 0.099 0.000 0.748 93 L CB -0.431 41.709 42.059 0.135 0.000 0.891 93 L HN 0.113 nan 8.230 nan 0.000 0.431 94 E N -0.599 119.668 120.200 0.111 0.000 2.106 94 E HA -0.158 4.193 4.350 0.002 0.000 0.192 94 E C 2.322 178.962 176.600 0.066 0.000 0.984 94 E CA 1.154 57.614 56.400 0.101 0.000 0.806 94 E CB -0.258 29.473 29.700 0.051 0.000 0.750 94 E HN 0.523 nan 8.360 nan 0.000 0.458 95 L N 0.816 122.069 121.223 0.048 0.000 2.093 95 L HA -0.185 4.156 4.340 0.002 0.000 0.208 95 L C 2.532 179.425 176.870 0.039 0.000 1.085 95 L CA 1.128 55.991 54.840 0.038 0.000 0.755 95 L CB -0.358 41.719 42.059 0.029 0.000 0.904 95 L HN 0.041 nan 8.230 nan 0.000 0.435 96 K N 0.838 121.264 120.400 0.043 0.000 2.057 96 K HA -0.082 4.239 4.320 0.002 0.000 0.206 96 K C 2.027 178.652 176.600 0.043 0.000 1.050 96 K CA 1.540 57.850 56.287 0.039 0.000 0.935 96 K CB -0.337 32.184 32.500 0.035 0.000 0.715 96 K HN 0.159 nan 8.250 nan 0.000 0.439 97 A N -0.131 122.721 122.820 0.053 0.000 1.940 97 A HA -0.151 4.170 4.320 0.002 0.000 0.219 97 A C 2.371 179.983 177.584 0.046 0.000 1.176 97 A CA 2.277 54.346 52.037 0.054 0.000 0.631 97 A CB -1.252 17.794 19.000 0.078 0.000 0.814 97 A HN 0.461 nan 8.150 nan 0.000 0.446 98 T N -0.821 113.762 114.554 0.048 0.000 2.777 98 T HA -0.112 4.240 4.350 0.002 0.000 0.266 98 T C 2.002 176.720 174.700 0.030 0.000 1.040 98 T CA 1.684 63.807 62.100 0.038 0.000 1.141 98 T CB -0.174 68.720 68.868 0.043 0.000 0.868 98 T HN 0.646 nan 8.240 nan 0.000 0.444 99 K N 0.622 121.041 120.400 0.032 0.000 2.063 99 K HA -0.167 4.154 4.320 0.002 0.000 0.208 99 K C 1.648 178.268 176.600 0.032 0.000 1.048 99 K CA 1.883 58.188 56.287 0.029 0.000 0.928 99 K CB -0.101 32.416 32.500 0.029 0.000 0.713 99 K HN 0.180 nan 8.250 nan 0.000 0.442 100 D N 0.698 121.122 120.400 0.040 0.000 2.144 100 D HA -0.127 4.514 4.640 0.002 0.000 0.200 100 D C 1.895 178.220 176.300 0.042 0.000 0.978 100 D CA 0.585 54.618 54.000 0.055 0.000 0.833 100 D CB -0.036 40.800 40.800 0.060 0.000 0.961 100 D HN 0.130 nan 8.370 nan 0.000 0.470 101 L N 0.964 122.202 121.223 0.025 0.000 2.017 101 L HA -0.083 4.258 4.340 0.002 0.000 0.208 101 L C 2.349 179.211 176.870 -0.012 0.000 1.073 101 L CA 1.451 56.295 54.840 0.006 0.000 0.745 101 L CB -0.872 41.191 42.059 0.006 0.000 0.894 101 L HN 0.001 nan 8.230 nan 0.000 0.432 102 R N -0.399 120.100 120.500 -0.002 0.000 2.083 102 R HA -0.193 4.148 4.340 0.002 0.000 0.237 102 R C 2.086 178.369 176.300 -0.030 0.000 1.137 102 R CA 1.566 57.661 56.100 -0.008 0.000 0.951 102 R CB -0.292 30.011 30.300 0.006 0.000 0.851 102 R HN 0.492 nan 8.270 nan 0.000 0.434 103 E N 0.324 120.507 120.200 -0.027 0.000 2.077 103 E HA -0.182 4.169 4.350 0.002 0.000 0.193 103 E C 2.059 178.517 176.600 -0.237 0.000 0.989 103 E CA 1.162 57.531 56.400 -0.052 0.000 0.800 103 E CB -0.109 29.614 29.700 0.037 0.000 0.746 103 E HN 0.388 nan 8.360 nan 0.000 0.452 104 A N 1.023 123.664 122.820 -0.297 0.000 1.930 104 A HA -0.147 4.174 4.320 0.002 0.000 0.217 104 A C 2.144 179.577 177.584 -0.252 0.000 1.175 104 A CA 0.951 52.664 52.037 -0.541 0.000 0.627 104 A CB -0.473 18.402 19.000 -0.208 0.000 0.815 104 A HN 0.129 nan 8.150 nan 0.000 0.443 105 I N -0.521 119.978 120.570 -0.117 0.000 2.252 105 I HA -0.204 3.967 4.170 0.002 0.000 0.245 105 I C 2.344 178.436 176.117 -0.042 0.000 1.102 105 I CA 0.931 62.202 61.300 -0.050 0.000 1.385 105 I CB -0.281 37.709 38.000 -0.016 0.000 1.064 105 I HN 0.147 nan 8.210 nan 0.000 0.414 106 V N 0.564 120.451 119.914 -0.045 0.000 2.282 106 V HA -0.391 3.730 4.120 0.002 0.000 0.249 106 V C 2.508 178.586 176.094 -0.027 0.000 1.057 106 V CA 2.595 64.883 62.300 -0.020 0.000 1.032 106 V CB -0.939 30.881 31.823 -0.006 0.000 0.645 106 V HN 0.511 nan 8.190 nan 0.000 0.447 107 H N -0.876 118.109 119.070 -0.142 0.000 2.357 107 H HA -0.165 4.392 4.556 0.002 0.000 0.301 107 H C 2.253 177.529 175.328 -0.087 0.000 1.082 107 H CA 2.262 58.246 56.048 -0.107 0.000 1.342 107 H CB -0.419 29.268 29.762 -0.124 0.000 1.389 107 H HN 0.462 nan 8.280 nan 0.000 0.511 108 C N 0.479 119.719 119.300 -0.100 0.000 2.413 108 C HA -0.107 4.354 4.460 0.002 0.000 0.276 108 C C 2.625 177.500 174.990 -0.191 0.000 1.248 108 C CA 1.302 60.239 59.018 -0.134 0.000 1.742 108 C CB -0.704 27.009 27.740 -0.045 0.000 2.017 108 C HN 0.685 nan 8.230 nan 0.000 0.481 109 E N 1.070 121.213 120.200 -0.095 0.000 2.058 109 E HA -0.253 4.098 4.350 0.002 0.000 0.194 109 E C 2.229 178.807 176.600 -0.037 0.000 0.997 109 E CA 1.712 58.107 56.400 -0.008 0.000 0.801 109 E CB -0.526 29.212 29.700 0.063 0.000 0.746 109 E HN 0.687 nan 8.360 nan 0.000 0.450 110 Q N -0.166 119.552 119.800 -0.138 0.000 2.096 110 Q HA -0.135 4.206 4.340 0.002 0.000 0.204 110 Q C 1.801 177.571 176.000 -0.383 0.000 0.982 110 Q CA 2.112 57.802 55.803 -0.189 0.000 0.850 110 Q CB 0.022 28.630 28.738 -0.217 0.000 0.901 110 Q HN 0.382 nan 8.270 nan 0.000 0.422 111 V N -3.528 116.097 119.914 -0.482 0.000 3.514 111 V HA 0.162 4.283 4.120 0.002 0.000 0.301 111 V C -0.263 175.543 176.094 -0.481 0.000 1.346 111 V CA 0.580 62.558 62.300 -0.537 0.000 1.156 111 V CB -1.038 30.538 31.823 -0.411 0.000 1.029 111 V HN 0.565 nan 8.190 nan 0.000 0.428 112 H N -1.095 117.689 119.070 -0.477 0.000 2.936 112 H HA -0.162 4.395 4.556 0.002 0.000 0.276 112 H C 0.166 174.963 175.328 -0.885 0.000 1.216 112 H CA 0.632 56.139 56.048 -0.903 0.000 1.132 112 H CB -1.241 28.277 29.762 -0.407 0.000 1.303 112 H HN 0.624 nan 8.280 nan 0.000 0.370 113 D N 0.316 120.440 120.400 -0.460 0.000 2.558 113 D HA 0.047 4.688 4.640 0.002 0.000 0.221 113 D C 0.580 176.772 176.300 -0.181 0.000 1.143 113 D CA -0.119 53.739 54.000 -0.236 0.000 1.010 113 D CB -0.209 40.534 40.800 -0.096 0.000 1.068 113 D HN 0.349 nan 8.370 nan 0.000 0.511 114 Y N 0.777 121.111 120.300 0.058 0.000 2.395 114 Y HA -0.090 4.461 4.550 0.001 0.000 0.293 114 Y C 2.342 178.262 175.900 0.033 0.000 1.123 114 Y CA 0.170 58.292 58.100 0.037 0.000 1.227 114 Y CB -0.300 38.173 38.460 0.023 0.000 1.012 114 Y HN 0.182 nan 8.280 nan 0.000 0.552 115 V N -1.148 118.867 119.914 0.169 0.000 2.358 115 V HA -0.246 3.875 4.120 0.002 0.000 0.246 115 V C 2.197 178.342 176.094 0.086 0.000 1.047 115 V CA 2.072 64.439 62.300 0.111 0.000 1.035 115 V CB -0.858 31.021 31.823 0.092 0.000 0.658 115 V HN 0.324 nan 8.190 nan 0.000 0.452 116 S N -0.249 115.500 115.700 0.082 0.000 2.382 116 S HA -0.220 4.251 4.470 0.002 0.000 0.228 116 S C 2.075 176.709 174.600 0.056 0.000 1.027 116 S CA 1.780 60.021 58.200 0.069 0.000 0.991 116 S CB -0.401 62.839 63.200 0.067 0.000 0.823 116 S HN 0.606 nan 8.310 nan 0.000 0.469 117 R N 1.491 122.027 120.500 0.060 0.000 2.080 117 R HA -0.187 4.154 4.340 0.002 0.000 0.236 117 R C 1.911 178.245 176.300 0.057 0.000 1.137 117 R CA 2.077 58.213 56.100 0.059 0.000 0.943 117 R CB -0.571 29.786 30.300 0.094 0.000 0.846 117 R HN 0.257 nan 8.270 nan 0.000 0.431 118 D N 0.294 120.737 120.400 0.071 0.000 2.123 118 D HA -0.207 4.434 4.640 0.002 0.000 0.196 118 D C 1.978 178.300 176.300 0.037 0.000 0.992 118 D CA 1.297 55.328 54.000 0.052 0.000 0.833 118 D CB -0.133 40.700 40.800 0.055 0.000 0.954 118 D HN 0.320 nan 8.370 nan 0.000 0.455 119 L N -0.143 121.103 121.223 0.039 0.000 2.012 119 L HA -0.166 4.175 4.340 0.002 0.000 0.210 119 L C 2.222 179.102 176.870 0.015 0.000 1.073 119 L CA 1.198 56.057 54.840 0.032 0.000 0.748 119 L CB -0.231 41.853 42.059 0.041 0.000 0.891 119 L HN 0.160 nan 8.230 nan 0.000 0.431 120 L N -0.072 121.160 121.223 0.015 0.000 2.156 120 L HA -0.202 4.139 4.340 0.002 0.000 0.208 120 L C 2.721 179.583 176.870 -0.013 0.000 1.095 120 L CA 1.007 55.845 54.840 -0.004 0.000 0.770 120 L CB -0.561 41.501 42.059 0.005 0.000 0.914 120 L HN 0.302 nan 8.230 nan 0.000 0.439 121 K N 0.193 120.595 120.400 0.004 0.000 2.147 121 K HA -0.200 4.121 4.320 0.002 0.000 0.205 121 K C 1.381 177.980 176.600 -0.002 0.000 1.049 121 K CA 1.508 57.798 56.287 0.005 0.000 0.936 121 K CB 0.032 32.543 32.500 0.018 0.000 0.722 121 K HN 0.280 nan 8.250 nan 0.000 0.446 122 D N 0.723 121.121 120.400 -0.003 0.000 2.123 122 D HA -0.082 4.559 4.640 0.002 0.000 0.200 122 D C 1.971 178.247 176.300 -0.041 0.000 0.976 122 D CA 0.900 54.901 54.000 0.002 0.000 0.831 122 D CB -0.085 40.729 40.800 0.023 0.000 0.974 122 D HN 0.263 nan 8.370 nan 0.000 0.469 123 I N 0.514 121.011 120.570 -0.121 0.000 2.315 123 I HA -0.219 3.952 4.170 0.002 0.000 0.248 123 I C 2.300 178.311 176.117 -0.177 0.000 1.117 123 I CA 0.368 61.473 61.300 -0.326 0.000 1.404 123 I CB -0.090 37.693 38.000 -0.362 0.000 1.071 123 I HN 0.002 nan 8.210 nan 0.000 0.419 124 L N 1.107 122.284 121.223 -0.077 0.000 2.042 124 L HA -0.247 4.094 4.340 0.002 0.000 0.210 124 L C 2.441 179.316 176.870 0.009 0.000 1.076 124 L CA 1.966 56.794 54.840 -0.020 0.000 0.749 124 L CB -0.750 41.306 42.059 -0.005 0.000 0.893 124 L HN 0.274 nan 8.230 nan 0.000 0.432 125 E N -1.075 119.131 120.200 0.011 0.000 2.058 125 E HA -0.221 4.130 4.350 0.002 0.000 0.194 125 E C 2.097 178.733 176.600 0.060 0.000 0.997 125 E CA 1.510 57.931 56.400 0.036 0.000 0.801 125 E CB -0.087 29.633 29.700 0.034 0.000 0.746 125 E HN 0.575 nan 8.360 nan 0.000 0.450 126 S N 0.720 116.456 115.700 0.060 0.000 2.383 126 S HA -0.158 4.313 4.470 0.002 0.000 0.229 126 S C 1.658 176.348 174.600 0.150 0.000 1.030 126 S CA 1.241 59.511 58.200 0.117 0.000 1.002 126 S CB -0.216 63.100 63.200 0.194 0.000 0.829 126 S HN 0.320 nan 8.310 nan 0.000 0.467 127 E N 1.238 121.505 120.200 0.112 0.000 2.107 127 E HA -0.085 4.266 4.350 0.002 0.000 0.191 127 E C 1.936 178.632 176.600 0.160 0.000 0.982 127 E CA 0.706 57.206 56.400 0.166 0.000 0.809 127 E CB -0.286 29.484 29.700 0.115 0.000 0.756 127 E HN 0.627 nan 8.360 nan 0.000 0.459 128 E N 0.929 121.195 120.200 0.110 0.000 2.106 128 E HA -0.145 4.206 4.350 0.002 0.000 0.192 128 E C 1.926 178.600 176.600 0.124 0.000 0.984 128 E CA 0.681 57.140 56.400 0.098 0.000 0.806 128 E CB -0.005 29.736 29.700 0.068 0.000 0.750 128 E HN 0.350 nan 8.360 nan 0.000 0.458 129 E N -0.163 120.120 120.200 0.138 0.000 2.153 129 E HA -0.206 4.145 4.350 0.002 0.000 0.194 129 E C 1.968 178.718 176.600 0.250 0.000 0.988 129 E CA 0.791 57.286 56.400 0.159 0.000 0.811 129 E CB -0.158 29.619 29.700 0.129 0.000 0.746 129 E HN 0.421 nan 8.360 nan 0.000 0.466 130 H N 0.496 119.651 119.070 0.141 0.000 2.357 130 H HA -0.055 4.502 4.556 0.002 0.000 0.301 130 H C 2.223 177.668 175.328 0.196 0.000 1.082 130 H CA 0.899 57.053 56.048 0.176 0.000 1.342 130 H CB 0.163 30.011 29.762 0.144 0.000 1.389 130 H HN 0.084 nan 8.280 nan 0.000 0.511 131 I N 0.689 121.349 120.570 0.150 0.000 2.163 131 I HA -0.298 3.873 4.170 0.002 0.000 0.243 131 I C 2.338 178.499 176.117 0.074 0.000 1.085 131 I CA 1.797 63.126 61.300 0.048 0.000 1.347 131 I CB -0.324 37.703 38.000 0.046 0.000 1.044 131 I HN 0.388 nan 8.210 nan 0.000 0.408 132 D N 0.187 120.655 120.400 0.114 0.000 2.104 132 D HA -0.308 4.333 4.640 0.002 0.000 0.194 132 D C 2.166 178.527 176.300 0.103 0.000 0.994 132 D CA 1.548 55.605 54.000 0.094 0.000 0.830 132 D CB -0.250 40.614 40.800 0.107 0.000 0.959 132 D HN 0.406 nan 8.370 nan 0.000 0.452 133 Y N 0.172 120.524 120.300 0.087 0.000 2.128 133 Y HA -0.172 4.379 4.550 0.002 0.000 0.284 133 Y C 1.833 177.751 175.900 0.030 0.000 1.154 133 Y CA 1.251 59.397 58.100 0.076 0.000 1.149 133 Y CB -0.384 38.173 38.460 0.161 0.000 0.976 133 Y HN 0.024 nan 8.280 nan 0.000 0.505 134 L N 1.030 122.236 121.223 -0.028 0.000 1.994 134 L HA -0.185 4.156 4.340 0.002 0.000 0.208 134 L C 2.373 179.126 176.870 -0.195 0.000 1.071 134 L CA 1.976 56.721 54.840 -0.159 0.000 0.745 134 L CB -1.512 40.515 42.059 -0.054 0.000 0.892 134 L HN 0.363 nan 8.230 nan 0.000 0.431 135 E N -1.180 118.954 120.200 -0.109 0.000 2.097 135 E HA -0.222 4.129 4.350 0.002 0.000 0.196 135 E C 1.929 178.447 176.600 -0.137 0.000 1.000 135 E CA 1.835 58.175 56.400 -0.099 0.000 0.804 135 E CB -0.142 29.528 29.700 -0.050 0.000 0.740 135 E HN 0.493 nan 8.360 nan 0.000 0.454 136 T N 1.220 115.682 114.554 -0.154 0.000 2.746 136 T HA -0.149 4.202 4.350 0.002 0.000 0.267 136 T C 1.762 176.321 174.700 -0.235 0.000 1.039 136 T CA 1.001 63.006 62.100 -0.158 0.000 1.142 136 T CB -0.092 68.701 68.868 -0.125 0.000 0.866 136 T HN 0.076 nan 8.240 nan 0.000 0.444 137 Q N 0.547 120.116 119.800 -0.386 0.000 2.079 137 Q HA 0.046 4.387 4.340 0.002 0.000 0.200 137 Q C 2.372 178.078 176.000 -0.490 0.000 0.974 137 Q CA 0.821 56.362 55.803 -0.436 0.000 0.840 137 Q CB -0.757 27.662 28.738 -0.532 0.000 0.898 137 Q HN 0.346 nan 8.270 nan 0.000 0.430 138 L N 0.224 121.239 121.223 -0.347 0.000 2.017 138 L HA -0.079 4.262 4.340 0.002 0.000 0.208 138 L C 2.322 179.052 176.870 -0.234 0.000 1.073 138 L CA 2.135 56.809 54.840 -0.276 0.000 0.745 138 L CB -1.730 40.225 42.059 -0.173 0.000 0.894 138 L HN 0.297 nan 8.230 nan 0.000 0.432 139 G N -1.074 107.617 108.800 -0.181 0.000 2.422 139 G HA2 -0.222 3.739 3.960 0.002 0.000 0.218 139 G HA3 -0.222 3.739 3.960 0.002 0.000 0.218 139 G C 1.766 176.589 174.900 -0.127 0.000 1.146 139 G CA 0.641 45.665 45.100 -0.127 0.000 0.769 139 G HN 0.355 nan 8.290 nan 0.000 0.547 140 L N -0.071 121.057 121.223 -0.157 0.000 2.141 140 L HA 0.069 4.410 4.340 0.002 0.000 0.209 140 L C 2.780 179.578 176.870 -0.119 0.000 1.094 140 L CA 0.358 55.152 54.840 -0.078 0.000 0.763 140 L CB -0.224 41.862 42.059 0.045 0.000 0.908 140 L HN 0.196 nan 8.230 nan 0.000 0.437 141 I N -0.707 119.662 120.570 -0.335 0.000 2.226 141 I HA -0.296 3.875 4.170 0.002 0.000 0.245 141 I C 2.659 178.698 176.117 -0.130 0.000 1.100 141 I CA 1.079 62.197 61.300 -0.304 0.000 1.374 141 I CB -0.207 37.532 38.000 -0.435 0.000 1.057 141 I HN 0.355 nan 8.210 nan 0.000 0.413 142 Q N 0.787 120.515 119.800 -0.119 0.000 2.050 142 Q HA -0.216 4.125 4.340 0.002 0.000 0.202 142 Q C 2.204 178.179 176.000 -0.042 0.000 0.980 142 Q CA 1.571 57.333 55.803 -0.069 0.000 0.840 142 Q CB -0.344 28.355 28.738 -0.065 0.000 0.898 142 Q HN 0.516 nan 8.270 nan 0.000 0.424 143 K N 0.299 120.677 120.400 -0.037 0.000 2.057 143 K HA -0.084 4.237 4.320 0.002 0.000 0.206 143 K C 2.094 178.697 176.600 0.004 0.000 1.050 143 K CA 1.510 57.789 56.287 -0.014 0.000 0.935 143 K CB 0.083 32.578 32.500 -0.010 0.000 0.715 143 K HN 0.210 nan 8.250 nan 0.000 0.439 144 V N -3.463 116.464 119.914 0.022 0.000 3.661 144 V HA 0.389 4.510 4.120 0.002 0.000 0.271 144 V C 0.495 176.614 176.094 0.041 0.000 1.315 144 V CA 0.127 62.452 62.300 0.041 0.000 1.072 144 V CB -0.106 31.764 31.823 0.078 0.000 0.830 144 V HN 0.295 nan 8.190 nan 0.000 0.443 145 G N 0.306 109.124 108.800 0.030 0.000 2.712 145 G HA2 -0.089 3.872 3.960 0.002 0.000 0.686 145 G HA3 -0.089 3.872 3.960 0.002 0.000 0.686 145 G C -0.390 174.540 174.900 0.050 0.000 1.181 145 G CA -0.128 44.985 45.100 0.022 0.000 0.762 145 G HN 0.638 nan 8.290 nan 0.000 0.641 146 L N 0.847 122.086 121.223 0.027 0.000 2.012 146 L HA 0.001 4.342 4.340 0.002 0.000 0.210 146 L C 2.592 179.513 176.870 0.085 0.000 1.073 146 L CA 3.186 58.056 54.840 0.050 0.000 0.748 146 L CB -0.596 41.469 42.059 0.010 0.000 0.891 146 L HN 0.827 nan 8.230 nan 0.000 0.431 147 E N -0.833 119.393 120.200 0.044 0.000 2.110 147 E HA -0.212 4.139 4.350 0.002 0.000 0.193 147 E C 1.899 178.519 176.600 0.033 0.000 0.988 147 E CA 1.124 57.542 56.400 0.029 0.000 0.804 147 E CB -0.181 29.524 29.700 0.008 0.000 0.745 147 E HN 0.541 nan 8.360 nan 0.000 0.458 148 N N 0.358 119.086 118.700 0.046 0.000 2.084 148 N HA -0.182 4.559 4.740 0.002 0.000 0.190 148 N C 1.609 177.151 175.510 0.054 0.000 1.030 148 N CA 0.980 54.053 53.050 0.039 0.000 0.849 148 N CB -0.503 38.010 38.487 0.044 0.000 1.012 148 N HN 0.243 nan 8.380 nan 0.000 0.423 149 Y N 1.595 121.902 120.300 0.012 0.000 2.145 149 Y HA -0.068 4.483 4.550 0.002 0.000 0.286 149 Y C 2.124 178.078 175.900 0.089 0.000 1.145 149 Y CA 1.410 59.535 58.100 0.043 0.000 1.148 149 Y CB -0.398 38.046 38.460 -0.026 0.000 0.981 149 Y HN -0.021 nan 8.280 nan 0.000 0.507 150 L N 0.133 121.389 121.223 0.055 0.000 2.083 150 L HA -0.246 4.095 4.340 0.002 0.000 0.209 150 L C 2.660 179.494 176.870 -0.060 0.000 1.083 150 L CA 1.775 56.606 54.840 -0.015 0.000 0.752 150 L CB -0.769 41.316 42.059 0.043 0.000 0.899 150 L HN 0.331 nan 8.230 nan 0.000 0.433 151 Q N 0.117 119.883 119.800 -0.058 0.000 2.096 151 Q HA -0.207 4.134 4.340 0.002 0.000 0.204 151 Q C 2.153 178.052 176.000 -0.168 0.000 0.982 151 Q CA 1.946 57.688 55.803 -0.102 0.000 0.850 151 Q CB 0.038 28.732 28.738 -0.073 0.000 0.901 151 Q HN 0.394 nan 8.270 nan 0.000 0.422 152 S N -0.448 115.149 115.700 -0.171 0.000 2.547 152 S HA -0.089 4.382 4.470 0.002 0.000 0.235 152 S C 0.215 174.498 174.600 -0.528 0.000 0.980 152 S CA 0.709 58.733 58.200 -0.293 0.000 0.941 152 S CB -0.095 62.926 63.200 -0.298 0.000 0.763 152 S HN 0.471 nan 8.310 nan 0.000 0.532 153 H N -0.871 118.005 119.070 -0.323 0.000 2.662 153 H HA 0.406 4.963 4.556 0.002 0.000 0.268 153 H C 1.390 176.596 175.328 -0.203 0.000 1.152 153 H CA -0.169 55.705 56.048 -0.290 0.000 1.072 153 H CB 0.054 29.566 29.762 -0.416 0.000 1.660 153 H HN 0.243 nan 8.280 nan 0.000 0.584 154 M N -0.520 118.976 119.600 -0.174 0.000 2.098 154 M HA -0.019 4.462 4.480 0.002 0.000 0.262 154 M C 0.115 176.346 176.300 -0.115 0.000 1.072 154 M CA 1.503 56.687 55.300 -0.194 0.000 1.133 154 M CB 0.010 32.365 32.600 -0.407 0.000 1.344 154 M HN 0.344 nan 8.290 nan 0.000 0.414 155 H N 0.316 119.361 119.070 -0.041 0.000 2.473 155 H HA 0.218 4.775 4.556 0.002 0.000 0.327 155 H C -0.178 175.122 175.328 -0.047 0.000 1.105 155 H CA -1.030 54.997 56.048 -0.035 0.000 1.280 155 H CB 0.977 30.715 29.762 -0.039 0.000 1.450 155 H HN 0.144 nan 8.280 nan 0.000 0.492 156 E N 0.000 120.260 120.200 0.099 0.000 2.725 156 E HA 0.000 4.351 4.350 0.002 0.000 0.291 156 E CA 0.000 56.427 56.400 0.046 0.000 0.976 156 E CB 0.000 29.723 29.700 0.038 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440