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 2fzs_1_L DATA FIRST_RESID 2 DATA SEQUENCE LVPMVXXXXX XXXXSFDIYS RLLKERVIFL TGQVEDHMAN LIVAQMLFLE DATA SEQUENCE AENPEKDIYL YINSPGGVIT AGMSIYDTMQ FIKPDVSTIC MGQAASMGAF DATA SEQUENCE LLTAGAKGKR FCLPNSRVMI HQPLGGYQGQ ATDIEIHARE ILKVKGRMNE DATA SEQUENCE LMALHTGQSL EQIERDTERD RFLSAPEAVE YGLVDSILTH RN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.816 176.870 -0.090 0.000 1.165 2 L CA 0.000 54.806 54.840 -0.056 0.000 0.813 2 L CB 0.000 42.028 42.059 -0.052 0.000 0.961 3 V N 2.322 122.160 119.914 -0.127 0.000 2.432 3 V HA 0.684 4.801 4.120 -0.004 0.000 0.275 3 V C -2.185 173.769 176.094 -0.234 0.000 1.043 3 V CA -1.421 60.764 62.300 -0.192 0.000 0.925 3 V CB 0.340 32.036 31.823 -0.211 0.000 0.985 3 V HN 0.746 nan 8.190 nan 0.000 0.466 4 P HA 0.340 nan 4.420 nan 0.000 0.276 4 P C -0.371 176.818 177.300 -0.184 0.000 1.230 4 P CA -0.443 62.551 63.100 -0.176 0.000 0.776 4 P CB 0.667 32.271 31.700 -0.159 0.000 0.888 5 M N 4.051 123.580 119.600 -0.119 0.000 2.188 5 M HA 0.270 4.748 4.480 -0.004 0.000 0.354 5 M C -0.922 175.373 176.300 -0.008 0.000 1.342 5 M CA 0.103 55.379 55.300 -0.040 0.000 1.117 5 M CB 0.305 32.956 32.600 0.086 0.000 1.670 5 M HN 0.022 nan 8.290 nan 0.000 0.466 17 F N 4.784 124.742 119.950 0.013 0.000 2.048 17 F HA -0.044 4.480 4.527 -0.004 0.000 0.296 17 F C 0.674 176.474 175.800 -0.000 0.000 1.109 17 F CA 2.406 60.410 58.000 0.006 0.000 1.214 17 F CB -0.969 38.035 39.000 0.008 0.000 0.963 17 F HN 0.656 nan 8.300 nan 0.000 0.491 18 D N -1.743 118.589 120.400 -0.113 0.000 2.467 18 D HA 0.295 4.933 4.640 -0.004 0.000 0.245 18 D C 0.974 177.196 176.300 -0.131 0.000 1.038 18 D CA -0.435 53.410 54.000 -0.257 0.000 1.038 18 D CB 0.502 41.097 40.800 -0.342 0.000 1.278 18 D HN 0.042 nan 8.370 nan 0.000 0.564 19 I N -0.565 119.862 120.570 -0.238 0.000 2.286 19 I HA -0.222 3.945 4.170 -0.004 0.000 0.248 19 I C 1.235 177.239 176.117 -0.189 0.000 1.115 19 I CA 1.473 62.614 61.300 -0.265 0.000 1.392 19 I CB -0.221 37.535 38.000 -0.406 0.000 1.065 19 I HN 0.442 nan 8.210 nan 0.000 0.418 20 Y N 0.044 120.348 120.300 0.007 0.000 2.220 20 Y HA -0.148 4.400 4.550 -0.004 0.000 0.291 20 Y C 2.804 178.771 175.900 0.112 0.000 1.129 20 Y CA 1.314 59.473 58.100 0.098 0.000 1.161 20 Y CB -1.292 37.216 38.460 0.079 0.000 0.997 20 Y HN 0.092 nan 8.280 nan 0.000 0.522 21 S N -0.021 115.802 115.700 0.204 0.000 2.374 21 S HA -0.262 4.205 4.470 -0.004 0.000 0.227 21 S C 2.089 176.770 174.600 0.135 0.000 1.037 21 S CA 1.623 59.910 58.200 0.145 0.000 1.024 21 S CB -0.337 62.938 63.200 0.124 0.000 0.861 21 S HN 0.252 nan 8.310 nan 0.000 0.456 22 R N 1.481 122.045 120.500 0.107 0.000 2.091 22 R HA 0.075 4.413 4.340 -0.004 0.000 0.238 22 R C 1.955 178.328 176.300 0.122 0.000 1.136 22 R CA 1.392 57.548 56.100 0.093 0.000 0.959 22 R CB -0.848 29.481 30.300 0.048 0.000 0.856 22 R HN 0.427 nan 8.270 nan 0.000 0.437 23 L N -0.170 121.152 121.223 0.165 0.000 2.313 23 L HA -0.040 4.298 4.340 -0.004 0.000 0.214 23 L C 1.978 178.964 176.870 0.194 0.000 1.119 23 L CA 0.312 55.270 54.840 0.197 0.000 0.809 23 L CB -0.322 41.931 42.059 0.322 0.000 0.933 23 L HN 0.222 nan 8.230 nan 0.000 0.449 24 L N 0.873 122.221 121.223 0.208 0.000 2.141 24 L HA -0.188 4.150 4.340 -0.004 0.000 0.209 24 L C 2.601 179.599 176.870 0.213 0.000 1.094 24 L CA 1.616 56.581 54.840 0.209 0.000 0.763 24 L CB -0.481 41.701 42.059 0.204 0.000 0.908 24 L HN 0.232 nan 8.230 nan 0.000 0.437 25 K N -1.375 119.138 120.400 0.187 0.000 2.362 25 K HA -0.092 4.225 4.320 -0.004 0.000 0.200 25 K C 0.669 177.350 176.600 0.136 0.000 1.046 25 K CA 1.039 57.430 56.287 0.174 0.000 0.952 25 K CB -0.247 32.343 32.500 0.149 0.000 0.753 25 K HN 0.299 nan 8.250 nan 0.000 0.466 26 E N 1.510 121.790 120.200 0.133 0.000 2.437 26 E HA 0.053 4.400 4.350 -0.004 0.000 0.189 26 E C -0.336 176.363 176.600 0.166 0.000 1.054 26 E CA -0.063 56.412 56.400 0.125 0.000 0.874 26 E CB -0.015 29.745 29.700 0.101 0.000 1.011 26 E HN 0.314 nan 8.360 nan 0.000 0.474 27 R N -0.764 119.834 120.500 0.162 0.000 3.656 27 R HA -0.112 4.226 4.340 -0.004 0.000 0.297 27 R C -0.587 175.828 176.300 0.191 0.000 1.166 27 R CA 0.357 56.550 56.100 0.156 0.000 0.799 27 R CB -2.419 27.952 30.300 0.119 0.000 1.285 27 R HN -0.050 nan 8.270 nan 0.000 0.477 28 V N 1.932 121.944 119.914 0.163 0.000 2.398 28 V HA 0.545 4.663 4.120 -0.004 0.000 0.286 28 V C 0.523 176.602 176.094 -0.025 0.000 1.026 28 V CA -0.457 61.895 62.300 0.087 0.000 0.868 28 V CB 1.963 33.822 31.823 0.060 0.000 0.982 28 V HN 0.142 nan 8.190 nan 0.000 0.443 29 I N 4.462 124.967 120.570 -0.108 0.000 2.509 29 I HA 0.510 4.678 4.170 -0.004 0.000 0.293 29 I C -1.156 174.823 176.117 -0.229 0.000 1.020 29 I CA -0.425 60.832 61.300 -0.072 0.000 1.088 29 I CB 2.205 40.216 38.000 0.018 0.000 1.267 29 I HN 0.404 nan 8.210 nan 0.000 0.430 30 F N 5.914 125.926 119.950 0.104 0.000 2.411 30 F HA 0.452 4.977 4.527 -0.004 0.000 0.352 30 F C -0.100 175.713 175.800 0.022 0.000 1.123 30 F CA -0.520 57.527 58.000 0.078 0.000 1.044 30 F CB 1.401 40.387 39.000 -0.024 0.000 1.135 30 F HN 0.221 nan 8.300 nan 0.000 0.461 31 L N 4.193 125.549 121.223 0.222 0.000 2.262 31 L HA 0.595 4.932 4.340 -0.004 0.000 0.288 31 L C -0.869 176.088 176.870 0.145 0.000 1.035 31 L CA 0.180 55.104 54.840 0.140 0.000 0.820 31 L CB 0.575 42.700 42.059 0.110 0.000 1.204 31 L HN 0.607 nan 8.230 nan 0.000 0.424 32 T N 3.793 118.404 114.554 0.094 0.000 2.879 32 T HA 0.752 5.099 4.350 -0.004 0.000 0.290 32 T C -0.057 174.670 174.700 0.044 0.000 0.993 32 T CA 0.143 62.286 62.100 0.071 0.000 0.975 32 T CB 1.665 70.553 68.868 0.034 0.000 0.981 32 T HN 1.080 nan 8.240 nan 0.000 0.439 33 G N 2.627 111.456 108.800 0.047 0.000 2.698 33 G HA2 -0.126 3.831 3.960 -0.004 0.000 0.225 33 G HA3 -0.126 3.831 3.960 -0.004 0.000 0.225 33 G C -0.926 173.998 174.900 0.042 0.000 1.345 33 G CA -0.994 44.129 45.100 0.038 0.000 0.871 33 G HN 0.705 nan 8.290 nan 0.000 0.540 34 Q N -0.576 119.247 119.800 0.038 0.000 2.330 34 Q HA 0.337 4.675 4.340 -0.004 0.000 0.279 34 Q C 0.741 176.764 176.000 0.039 0.000 1.024 34 Q CA -0.055 55.771 55.803 0.038 0.000 0.900 34 Q CB 1.295 30.054 28.738 0.036 0.000 1.221 34 Q HN 0.637 nan 8.270 nan 0.000 0.396 35 V N 3.984 123.921 119.914 0.038 0.000 2.470 35 V HA 0.059 4.176 4.120 -0.004 0.000 0.276 35 V C 0.195 176.306 176.094 0.029 0.000 1.040 35 V CA 0.110 62.432 62.300 0.037 0.000 1.008 35 V CB 0.579 32.425 31.823 0.037 0.000 0.990 35 V HN 0.781 nan 8.190 nan 0.000 0.477 36 E N 2.198 122.416 120.200 0.030 0.000 2.433 36 E HA 0.415 4.762 4.350 -0.004 0.000 0.278 36 E C -0.068 176.534 176.600 0.003 0.000 0.976 36 E CA -0.792 55.621 56.400 0.022 0.000 0.793 36 E CB 0.729 30.454 29.700 0.042 0.000 1.311 36 E HN 0.180 nan 8.360 nan 0.000 0.460 37 D N -0.186 120.185 120.400 -0.049 0.000 2.133 37 D HA -0.205 4.432 4.640 -0.004 0.000 0.192 37 D C 1.295 177.500 176.300 -0.158 0.000 1.001 37 D CA 1.743 55.655 54.000 -0.146 0.000 0.844 37 D CB -0.114 40.518 40.800 -0.280 0.000 0.944 37 D HN 0.469 nan 8.370 nan 0.000 0.447 38 H N -0.106 118.974 119.070 0.016 0.000 2.343 38 H HA -0.024 4.530 4.556 -0.004 0.000 0.303 38 H C 2.333 177.671 175.328 0.016 0.000 1.068 38 H CA 1.506 57.563 56.048 0.015 0.000 1.359 38 H CB -0.255 29.514 29.762 0.013 0.000 1.402 38 H HN 0.246 nan 8.280 nan 0.000 0.515 39 M N 0.652 120.330 119.600 0.129 0.000 2.159 39 M HA 0.035 4.512 4.480 -0.004 0.000 0.263 39 M C 2.485 178.819 176.300 0.055 0.000 1.063 39 M CA 1.948 57.292 55.300 0.073 0.000 1.110 39 M CB -0.648 31.983 32.600 0.053 0.000 1.374 39 M HN 0.064 nan 8.290 nan 0.000 0.411 40 A N 0.646 123.492 122.820 0.043 0.000 1.902 40 A HA -0.205 4.112 4.320 -0.004 0.000 0.217 40 A C 2.241 179.846 177.584 0.035 0.000 1.181 40 A CA 2.133 54.191 52.037 0.036 0.000 0.623 40 A CB -1.471 17.542 19.000 0.022 0.000 0.818 40 A HN 0.808 nan 8.150 nan 0.000 0.443 41 N N -0.788 117.927 118.700 0.025 0.000 2.104 41 N HA -0.183 4.554 4.740 -0.004 0.000 0.190 41 N C 1.759 177.301 175.510 0.052 0.000 1.024 41 N CA 1.330 54.400 53.050 0.032 0.000 0.853 41 N CB -0.180 38.323 38.487 0.027 0.000 1.008 41 N HN 0.340 nan 8.380 nan 0.000 0.424 42 L N 1.315 122.574 121.223 0.060 0.000 2.012 42 L HA -0.133 4.204 4.340 -0.004 0.000 0.210 42 L C 2.011 178.914 176.870 0.055 0.000 1.073 42 L CA 1.413 56.285 54.840 0.054 0.000 0.748 42 L CB -0.378 41.708 42.059 0.046 0.000 0.891 42 L HN 0.282 nan 8.230 nan 0.000 0.431 43 I N -2.072 118.531 120.570 0.054 0.000 2.179 43 I HA -0.300 3.867 4.170 -0.004 0.000 0.242 43 I C 2.336 178.492 176.117 0.064 0.000 1.088 43 I CA 1.133 62.469 61.300 0.059 0.000 1.357 43 I CB -0.387 37.647 38.000 0.057 0.000 1.051 43 I HN 0.039 nan 8.210 nan 0.000 0.409 44 V N 1.115 121.065 119.914 0.060 0.000 2.282 44 V HA -0.367 3.750 4.120 -0.004 0.000 0.249 44 V C 2.717 178.859 176.094 0.080 0.000 1.057 44 V CA 2.200 64.537 62.300 0.063 0.000 1.032 44 V CB -1.066 30.787 31.823 0.050 0.000 0.645 44 V HN 0.532 nan 8.190 nan 0.000 0.447 45 A N -1.123 121.744 122.820 0.079 0.000 1.877 45 A HA -0.307 4.011 4.320 -0.004 0.000 0.216 45 A C 2.165 179.833 177.584 0.140 0.000 1.186 45 A CA 2.073 54.167 52.037 0.096 0.000 0.620 45 A CB -0.552 18.491 19.000 0.071 0.000 0.822 45 A HN 0.622 nan 8.150 nan 0.000 0.443 46 Q N -1.020 118.855 119.800 0.125 0.000 2.096 46 Q HA -0.193 4.145 4.340 -0.004 0.000 0.204 46 Q C 2.247 178.360 176.000 0.188 0.000 0.982 46 Q CA 1.932 57.839 55.803 0.172 0.000 0.850 46 Q CB -0.300 28.512 28.738 0.123 0.000 0.901 46 Q HN 0.738 nan 8.270 nan 0.000 0.422 47 M N 0.051 119.722 119.600 0.118 0.000 2.086 47 M HA -0.194 4.283 4.480 -0.004 0.000 0.261 47 M C 2.168 178.517 176.300 0.082 0.000 1.067 47 M CA 1.439 56.787 55.300 0.080 0.000 1.116 47 M CB -0.348 32.284 32.600 0.053 0.000 1.348 47 M HN 0.217 nan 8.290 nan 0.000 0.407 48 L N -0.799 120.490 121.223 0.111 0.000 2.042 48 L HA -0.238 4.099 4.340 -0.004 0.000 0.210 48 L C 2.546 179.486 176.870 0.117 0.000 1.076 48 L CA 1.342 56.249 54.840 0.112 0.000 0.749 48 L CB -0.814 41.322 42.059 0.127 0.000 0.893 48 L HN 0.228 nan 8.230 nan 0.000 0.432 49 F N 0.775 120.748 119.950 0.037 0.000 2.095 49 F HA -0.240 4.285 4.527 -0.004 0.000 0.298 49 F C 2.201 178.017 175.800 0.026 0.000 1.104 49 F CA 1.601 59.622 58.000 0.035 0.000 1.232 49 F CB -0.319 38.706 39.000 0.041 0.000 0.987 49 F HN -0.131 nan 8.300 nan 0.000 0.475 50 L N 0.122 121.262 121.223 -0.138 0.000 2.083 50 L HA -0.199 4.138 4.340 -0.004 0.000 0.209 50 L C 2.566 179.310 176.870 -0.211 0.000 1.083 50 L CA 1.856 56.557 54.840 -0.232 0.000 0.752 50 L CB -0.873 41.165 42.059 -0.034 0.000 0.899 50 L HN 0.301 nan 8.230 nan 0.000 0.433 51 E N 0.598 120.722 120.200 -0.126 0.000 2.077 51 E HA -0.246 4.101 4.350 -0.004 0.000 0.193 51 E C 2.193 178.714 176.600 -0.133 0.000 0.989 51 E CA 1.247 57.580 56.400 -0.112 0.000 0.800 51 E CB 0.032 29.690 29.700 -0.070 0.000 0.746 51 E HN 0.452 nan 8.360 nan 0.000 0.452 52 A N 1.204 123.937 122.820 -0.146 0.000 1.930 52 A HA -0.167 4.150 4.320 -0.004 0.000 0.217 52 A C 2.019 179.486 177.584 -0.194 0.000 1.175 52 A CA 1.250 53.206 52.037 -0.134 0.000 0.627 52 A CB -0.359 18.593 19.000 -0.080 0.000 0.815 52 A HN 0.239 nan 8.150 nan 0.000 0.443 53 E N -0.276 119.718 120.200 -0.345 0.000 2.031 53 E HA -0.122 4.225 4.350 -0.004 0.000 0.193 53 E C 0.117 176.607 176.600 -0.182 0.000 0.994 53 E CA 0.943 57.146 56.400 -0.329 0.000 0.800 53 E CB -0.064 29.324 29.700 -0.520 0.000 0.752 53 E HN 0.541 nan 8.360 nan 0.000 0.447 54 N N -0.812 117.788 118.700 -0.166 0.000 2.599 54 N HA 0.070 4.807 4.740 -0.004 0.000 0.283 54 N C -2.518 172.930 175.510 -0.103 0.000 1.160 54 N CA -1.309 51.676 53.050 -0.108 0.000 0.869 54 N CB 1.703 40.140 38.487 -0.083 0.000 1.448 54 N HN -0.238 nan 8.380 nan 0.000 0.535 55 P HA 0.052 nan 4.420 nan 0.000 0.237 55 P C 0.381 177.627 177.300 -0.090 0.000 1.178 55 P CA 0.794 63.836 63.100 -0.096 0.000 0.766 55 P CB 0.826 32.471 31.700 -0.091 0.000 0.876 56 E N -0.286 119.868 120.200 -0.076 0.000 2.413 56 E HA 0.127 4.475 4.350 -0.004 0.000 0.203 56 E C 0.526 177.086 176.600 -0.067 0.000 0.957 56 E CA 0.358 56.718 56.400 -0.067 0.000 0.950 56 E CB 0.089 29.758 29.700 -0.052 0.000 0.957 56 E HN 0.159 nan 8.360 nan 0.000 0.497 57 K N 1.713 122.072 120.400 -0.068 0.000 2.205 57 K HA 0.121 4.439 4.320 -0.004 0.000 0.279 57 K C -0.667 175.868 176.600 -0.109 0.000 1.027 57 K CA -0.575 55.675 56.287 -0.061 0.000 0.932 57 K CB 0.789 33.267 32.500 -0.036 0.000 1.032 57 K HN 0.010 nan 8.250 nan 0.000 0.466 58 D N 1.990 122.304 120.400 -0.143 0.000 2.419 58 D HA 0.037 4.674 4.640 -0.004 0.000 0.236 58 D C 0.144 176.201 176.300 -0.404 0.000 1.165 58 D CA 0.474 54.299 54.000 -0.291 0.000 0.882 58 D CB 0.530 41.095 40.800 -0.392 0.000 1.201 58 D HN 0.267 nan 8.370 nan 0.000 0.443 59 I N 1.216 121.521 120.570 -0.443 0.000 2.493 59 I HA 0.228 4.396 4.170 -0.004 0.000 0.298 59 I C -0.737 175.041 176.117 -0.565 0.000 0.998 59 I CA -0.885 60.189 61.300 -0.377 0.000 1.137 59 I CB 1.117 39.013 38.000 -0.174 0.000 1.310 59 I HN 0.162 nan 8.210 nan 0.000 0.445 60 Y N 5.811 126.074 120.300 -0.061 0.000 2.328 60 Y HA 0.501 5.048 4.550 -0.004 0.000 0.337 60 Y C -0.455 175.353 175.900 -0.153 0.000 0.966 60 Y CA -0.767 57.258 58.100 -0.125 0.000 1.136 60 Y CB 1.526 39.904 38.460 -0.136 0.000 1.170 60 Y HN 0.307 nan 8.280 nan 0.000 0.470 61 L N 5.195 126.379 121.223 -0.066 0.000 2.318 61 L HA 0.499 4.837 4.340 -0.004 0.000 0.277 61 L C -1.563 175.256 176.870 -0.084 0.000 1.008 61 L CA -0.781 54.025 54.840 -0.056 0.000 0.846 61 L CB -0.075 41.963 42.059 -0.036 0.000 1.220 61 L HN 0.460 nan 8.230 nan 0.000 0.423 62 Y N 5.279 125.535 120.300 -0.074 0.000 2.319 62 Y HA 0.472 5.020 4.550 -0.004 0.000 0.328 62 Y C 0.201 176.162 175.900 0.102 0.000 1.133 62 Y CA 0.237 58.354 58.100 0.029 0.000 1.265 62 Y CB 0.950 39.441 38.460 0.052 0.000 1.218 62 Y HN 0.422 nan 8.280 nan 0.000 0.508 63 I N 3.824 124.547 120.570 0.254 0.000 2.439 63 I HA 0.234 4.402 4.170 -0.004 0.000 0.285 63 I C -0.835 175.389 176.117 0.180 0.000 1.021 63 I CA -0.678 60.729 61.300 0.179 0.000 1.091 63 I CB 1.524 39.588 38.000 0.106 0.000 1.242 63 I HN 0.544 nan 8.210 nan 0.000 0.439 64 N N 4.523 123.321 118.700 0.163 0.000 2.609 64 N HA 0.389 5.126 4.740 -0.004 0.000 0.268 64 N C -1.701 173.865 175.510 0.094 0.000 1.106 64 N CA -0.134 52.992 53.050 0.127 0.000 0.823 64 N CB 1.582 40.145 38.487 0.128 0.000 1.263 64 N HN 0.527 nan 8.380 nan 0.000 0.533 65 S N 3.150 118.896 115.700 0.078 0.000 2.546 65 S HA 0.556 5.023 4.470 -0.004 0.000 0.272 65 S C -2.390 172.238 174.600 0.048 0.000 1.140 65 S CA -1.113 57.124 58.200 0.061 0.000 0.920 65 S CB 1.576 64.814 63.200 0.062 0.000 1.083 65 S HN 0.371 nan 8.310 nan 0.000 0.476 66 P HA 0.298 nan 4.420 nan 0.000 0.245 66 P C 0.794 178.107 177.300 0.022 0.000 1.206 66 P CA 0.866 63.991 63.100 0.040 0.000 0.781 66 P CB -0.054 31.676 31.700 0.051 0.000 0.994 67 G N -1.667 107.145 108.800 0.020 0.000 2.280 67 G HA2 0.373 4.331 3.960 -0.004 0.000 0.277 67 G HA3 0.373 4.331 3.960 -0.004 0.000 0.277 67 G C -0.465 174.453 174.900 0.029 0.000 1.288 67 G CA -0.173 44.932 45.100 0.009 0.000 1.075 67 G HN 0.521 nan 8.290 nan 0.000 0.480 68 G N -2.596 106.223 108.800 0.032 0.000 2.356 68 G HA2 0.522 4.479 3.960 -0.004 0.000 0.266 68 G HA3 0.522 4.479 3.960 -0.004 0.000 0.266 68 G C -0.831 174.078 174.900 0.015 0.000 1.312 68 G CA 0.509 45.627 45.100 0.029 0.000 0.922 68 G HN 1.770 nan 8.290 nan 0.000 0.480 69 V N 1.618 121.536 119.914 0.007 0.000 2.555 69 V HA 0.221 4.338 4.120 -0.004 0.000 0.286 69 V C 1.860 177.935 176.094 -0.031 0.000 1.044 69 V CA 0.173 62.469 62.300 -0.007 0.000 1.026 69 V CB 1.023 32.844 31.823 -0.004 0.000 0.981 69 V HN 0.621 nan 8.190 nan 0.000 0.480 70 I N 3.474 124.012 120.570 -0.054 0.000 2.179 70 I HA -0.209 3.959 4.170 -0.004 0.000 0.242 70 I C 2.635 178.699 176.117 -0.088 0.000 1.088 70 I CA 1.941 63.179 61.300 -0.104 0.000 1.357 70 I CB -0.398 37.524 38.000 -0.131 0.000 1.051 70 I HN 0.947 nan 8.210 nan 0.000 0.409 71 T N -0.556 113.963 114.554 -0.058 0.000 2.788 71 T HA -0.145 4.202 4.350 -0.004 0.000 0.268 71 T C 1.970 176.655 174.700 -0.025 0.000 1.044 71 T CA 1.081 63.156 62.100 -0.041 0.000 1.139 71 T CB -0.552 68.296 68.868 -0.033 0.000 0.867 71 T HN 0.354 nan 8.240 nan 0.000 0.454 72 A N 1.942 124.748 122.820 -0.022 0.000 1.873 72 A HA 0.271 4.588 4.320 -0.004 0.000 0.215 72 A C 2.790 180.383 177.584 0.014 0.000 1.186 72 A CA 1.609 53.639 52.037 -0.011 0.000 0.616 72 A CB -1.631 17.362 19.000 -0.011 0.000 0.823 72 A HN 0.615 nan 8.150 nan 0.000 0.442 73 G N -0.921 107.886 108.800 0.010 0.000 2.442 73 G HA2 -0.207 3.750 3.960 -0.004 0.000 0.219 73 G HA3 -0.207 3.750 3.960 -0.004 0.000 0.219 73 G C 1.410 176.371 174.900 0.101 0.000 1.141 73 G CA 1.364 46.493 45.100 0.048 0.000 0.763 73 G HN 0.348 nan 8.290 nan 0.000 0.554 74 M N 1.876 121.505 119.600 0.048 0.000 2.319 74 M HA -0.002 4.475 4.480 -0.004 0.000 0.265 74 M C 2.873 179.258 176.300 0.143 0.000 1.068 74 M CA 1.280 56.645 55.300 0.109 0.000 1.118 74 M CB -0.961 31.645 32.600 0.010 0.000 1.395 74 M HN 0.423 nan 8.290 nan 0.000 0.435 75 S N 0.646 116.392 115.700 0.077 0.000 2.368 75 S HA -0.110 4.357 4.470 -0.004 0.000 0.225 75 S C 1.980 176.631 174.600 0.085 0.000 1.030 75 S CA 1.083 59.319 58.200 0.060 0.000 0.999 75 S CB -0.822 62.391 63.200 0.022 0.000 0.844 75 S HN 0.484 nan 8.310 nan 0.000 0.459 76 I N 0.088 120.721 120.570 0.105 0.000 2.202 76 I HA -0.093 4.075 4.170 -0.004 0.000 0.242 76 I C 2.536 178.732 176.117 0.132 0.000 1.091 76 I CA 1.676 63.040 61.300 0.106 0.000 1.368 76 I CB -0.593 37.470 38.000 0.104 0.000 1.058 76 I HN 0.275 nan 8.210 nan 0.000 0.410 77 Y N 2.116 122.472 120.300 0.093 0.000 2.081 77 Y HA -0.360 4.187 4.550 -0.005 0.000 0.280 77 Y C 2.224 178.179 175.900 0.092 0.000 1.163 77 Y CA 2.065 60.232 58.100 0.112 0.000 1.135 77 Y CB -0.279 38.329 38.460 0.246 0.000 0.970 77 Y HN 0.186 nan 8.280 nan 0.000 0.498 78 D N -1.068 119.460 120.400 0.214 0.000 2.144 78 D HA -0.130 4.508 4.640 -0.004 0.000 0.200 78 D C 2.149 178.481 176.300 0.052 0.000 0.978 78 D CA 1.757 55.825 54.000 0.112 0.000 0.833 78 D CB -0.409 40.477 40.800 0.144 0.000 0.961 78 D HN 0.386 nan 8.370 nan 0.000 0.470 79 T N 0.761 115.349 114.554 0.057 0.000 2.746 79 T HA -0.121 4.226 4.350 -0.004 0.000 0.267 79 T C 2.132 176.867 174.700 0.060 0.000 1.039 79 T CA 0.906 63.062 62.100 0.093 0.000 1.142 79 T CB -0.143 68.769 68.868 0.074 0.000 0.866 79 T HN 0.146 nan 8.240 nan 0.000 0.444 80 M N 0.872 120.448 119.600 -0.039 0.000 2.106 80 M HA -0.153 4.324 4.480 -0.004 0.000 0.259 80 M C 2.490 178.705 176.300 -0.140 0.000 1.068 80 M CA 1.439 56.671 55.300 -0.113 0.000 1.100 80 M CB -0.314 32.169 32.600 -0.194 0.000 1.351 80 M HN 0.134 nan 8.290 nan 0.000 0.404 81 Q N -1.031 118.659 119.800 -0.183 0.000 2.245 81 Q HA -0.040 4.297 4.340 -0.004 0.000 0.201 81 Q C 1.822 177.818 176.000 -0.008 0.000 0.955 81 Q CA 1.204 56.928 55.803 -0.131 0.000 0.870 81 Q CB -0.502 28.127 28.738 -0.182 0.000 0.945 81 Q HN 0.545 nan 8.270 nan 0.000 0.461 82 F N 2.185 122.083 119.950 -0.088 0.000 2.219 82 F HA 0.084 4.608 4.527 -0.005 0.000 0.294 82 F C 1.156 176.927 175.800 -0.048 0.000 1.086 82 F CA -0.243 57.727 58.000 -0.050 0.000 1.330 82 F CB 0.041 39.024 39.000 -0.028 0.000 1.047 82 F HN -0.037 nan 8.300 nan 0.000 0.495 83 I N -0.225 120.275 120.570 -0.117 0.000 2.993 83 I HA 0.005 4.172 4.170 -0.004 0.000 0.286 83 I C 1.295 177.263 176.117 -0.249 0.000 1.215 83 I CA -0.378 60.786 61.300 -0.227 0.000 1.393 83 I CB 0.522 38.486 38.000 -0.059 0.000 1.371 83 I HN 0.072 nan 8.210 nan 0.000 0.602 84 K N 2.064 122.322 120.400 -0.236 0.000 2.057 84 K HA 0.087 4.405 4.320 -0.004 0.000 0.206 84 K C -1.504 175.012 176.600 -0.140 0.000 1.050 84 K CA 0.629 56.803 56.287 -0.187 0.000 0.935 84 K CB -1.415 30.985 32.500 -0.167 0.000 0.715 84 K HN 0.562 nan 8.250 nan 0.000 0.439 85 P HA 0.017 nan 4.420 nan 0.000 0.271 85 P C -0.893 176.329 177.300 -0.129 0.000 1.216 85 P CA 0.050 63.076 63.100 -0.124 0.000 0.776 85 P CB 0.350 31.974 31.700 -0.127 0.000 0.881 86 D N 0.919 121.242 120.400 -0.130 0.000 2.488 86 D HA 0.067 4.704 4.640 -0.004 0.000 0.238 86 D C -0.166 176.028 176.300 -0.177 0.000 1.138 86 D CA 0.399 54.317 54.000 -0.137 0.000 0.873 86 D CB 0.229 40.956 40.800 -0.122 0.000 1.183 86 D HN -0.035 nan 8.370 nan 0.000 0.458 87 V N 2.197 122.014 119.914 -0.161 0.000 2.328 87 V HA 0.188 4.305 4.120 -0.004 0.000 0.278 87 V C 0.459 176.457 176.094 -0.161 0.000 1.021 87 V CA -0.669 61.526 62.300 -0.174 0.000 0.838 87 V CB 1.339 33.082 31.823 -0.134 0.000 0.999 87 V HN 0.474 nan 8.190 nan 0.000 0.447 88 S N 4.374 119.959 115.700 -0.191 0.000 2.513 88 S HA 0.549 5.016 4.470 -0.004 0.000 0.276 88 S C 0.272 174.857 174.600 -0.025 0.000 1.254 88 S CA -0.398 57.762 58.200 -0.067 0.000 1.053 88 S CB 0.708 63.932 63.200 0.040 0.000 0.958 88 S HN 0.946 nan 8.310 nan 0.000 0.491 89 T N 2.727 117.271 114.554 -0.016 0.000 2.824 89 T HA 0.733 5.081 4.350 -0.004 0.000 0.280 89 T C -0.572 174.148 174.700 0.032 0.000 0.995 89 T CA -0.724 61.359 62.100 -0.028 0.000 1.009 89 T CB 0.718 69.554 68.868 -0.054 0.000 0.955 89 T HN 0.423 nan 8.240 nan 0.000 0.452 90 I N 2.149 122.688 120.570 -0.052 0.000 2.500 90 I HA 0.344 4.511 4.170 -0.004 0.000 0.286 90 I C -0.084 176.064 176.117 0.052 0.000 1.063 90 I CA -0.649 60.634 61.300 -0.030 0.000 1.062 90 I CB 1.734 39.523 38.000 -0.351 0.000 1.223 90 I HN 0.889 nan 8.210 nan 0.000 0.435 91 C N 8.917 128.282 119.300 0.109 0.000 2.394 91 C HA 0.779 5.237 4.460 -0.004 0.000 0.362 91 C C 0.247 175.338 174.990 0.170 0.000 1.268 91 C CA -0.578 58.519 59.018 0.131 0.000 1.828 91 C CB -0.813 26.983 27.740 0.093 0.000 2.442 91 C HN 0.810 nan 8.230 nan 0.000 0.549 92 M N 6.473 126.197 119.600 0.206 0.000 2.393 92 M HA 0.690 5.167 4.480 -0.004 0.000 0.316 92 M C 0.607 176.985 176.300 0.129 0.000 1.087 92 M CA 0.409 55.816 55.300 0.179 0.000 0.937 92 M CB 1.672 34.410 32.600 0.229 0.000 1.668 92 M HN 1.003 nan 8.290 nan 0.000 0.438 93 G N 2.727 111.583 108.800 0.094 0.000 4.951 93 G HA2 -0.250 3.707 3.960 -0.004 0.000 0.295 93 G HA3 -0.250 3.707 3.960 -0.004 0.000 0.295 93 G C -0.372 174.573 174.900 0.075 0.000 1.540 93 G CA 0.593 45.738 45.100 0.074 0.000 1.044 93 G HN 1.254 nan 8.290 nan 0.000 0.731 94 Q N -1.044 118.805 119.800 0.082 0.000 2.522 94 Q HA 0.724 5.062 4.340 -0.004 0.000 0.285 94 Q C -1.032 175.012 176.000 0.072 0.000 0.982 94 Q CA -0.408 55.442 55.803 0.078 0.000 0.805 94 Q CB 1.784 30.571 28.738 0.083 0.000 1.457 94 Q HN 2.036 nan 8.270 nan 0.000 0.394 95 A N 0.824 123.677 122.820 0.055 0.000 2.522 95 A HA 0.805 5.122 4.320 -0.004 0.000 0.285 95 A C -1.015 176.568 177.584 -0.002 0.000 1.198 95 A CA -0.089 51.971 52.037 0.037 0.000 0.742 95 A CB 0.931 19.954 19.000 0.039 0.000 1.176 95 A HN 0.868 nan 8.150 nan 0.000 0.444 96 A N 1.920 124.728 122.820 -0.020 0.000 2.317 96 A HA 0.836 5.154 4.320 -0.004 0.000 0.327 96 A C 0.955 178.445 177.584 -0.157 0.000 1.178 96 A CA 0.452 52.426 52.037 -0.105 0.000 0.817 96 A CB 0.755 19.707 19.000 -0.081 0.000 1.189 96 A HN 2.424 nan 8.150 nan 0.000 0.489 97 S N 1.357 116.883 115.700 -0.289 0.000 4.155 97 S HA -0.359 4.109 4.470 -0.004 0.000 0.542 97 S C 1.623 176.164 174.600 -0.097 0.000 1.863 97 S CA 2.594 60.585 58.200 -0.348 0.000 4.239 97 S CB -1.350 61.477 63.200 -0.620 0.000 0.331 97 S HN 1.645 nan 8.310 nan 0.000 0.461 98 M N 2.593 122.160 119.600 -0.056 0.000 2.149 98 M HA 0.104 4.581 4.480 -0.004 0.000 0.261 98 M C 2.041 178.393 176.300 0.087 0.000 1.064 98 M CA 2.733 58.042 55.300 0.015 0.000 1.102 98 M CB -1.472 31.128 32.600 0.000 0.000 1.369 98 M HN 0.652 nan 8.290 nan 0.000 0.408 99 G N -0.941 107.885 108.800 0.045 0.000 2.446 99 G HA2 -0.172 3.786 3.960 -0.004 0.000 0.217 99 G HA3 -0.172 3.786 3.960 -0.004 0.000 0.217 99 G C 1.552 176.488 174.900 0.060 0.000 1.168 99 G CA 1.143 46.277 45.100 0.057 0.000 0.771 99 G HN 0.648 nan 8.290 nan 0.000 0.551 100 A N 0.107 122.947 122.820 0.034 0.000 1.930 100 A HA 0.118 4.436 4.320 -0.004 0.000 0.217 100 A C 2.172 179.792 177.584 0.061 0.000 1.175 100 A CA 1.490 53.540 52.037 0.023 0.000 0.627 100 A CB -0.505 18.479 19.000 -0.028 0.000 0.815 100 A HN 0.398 nan 8.150 nan 0.000 0.443 101 F N 0.621 120.544 119.950 -0.046 0.000 2.075 101 F HA -0.144 4.380 4.527 -0.004 0.000 0.297 101 F C 1.931 177.721 175.800 -0.017 0.000 1.113 101 F CA 1.857 59.835 58.000 -0.037 0.000 1.218 101 F CB -0.206 38.762 39.000 -0.054 0.000 0.984 101 F HN 0.132 nan 8.300 nan 0.000 0.472 102 L N -0.261 121.084 121.223 0.204 0.000 2.131 102 L HA -0.199 4.139 4.340 -0.004 0.000 0.210 102 L C 2.388 179.237 176.870 -0.035 0.000 1.092 102 L CA 0.794 55.690 54.840 0.094 0.000 0.759 102 L CB -0.788 41.359 42.059 0.147 0.000 0.903 102 L HN 0.313 nan 8.230 nan 0.000 0.435 103 L N -0.484 120.725 121.223 -0.022 0.000 2.012 103 L HA -0.226 4.112 4.340 -0.004 0.000 0.210 103 L C 2.498 179.300 176.870 -0.114 0.000 1.073 103 L CA 2.250 57.061 54.840 -0.048 0.000 0.748 103 L CB -0.763 41.290 42.059 -0.010 0.000 0.891 103 L HN 0.096 nan 8.230 nan 0.000 0.431 104 T N -1.223 113.240 114.554 -0.152 0.000 3.035 104 T HA 0.028 4.376 4.350 -0.004 0.000 0.268 104 T C 1.589 176.085 174.700 -0.340 0.000 1.109 104 T CA 0.836 62.832 62.100 -0.173 0.000 1.119 104 T CB -0.255 68.554 68.868 -0.099 0.000 0.900 104 T HN 0.518 nan 8.240 nan 0.000 0.503 105 A N 0.356 122.876 122.820 -0.499 0.000 2.235 105 A HA 0.488 4.805 4.320 -0.004 0.000 0.208 105 A C 1.391 178.729 177.584 -0.410 0.000 1.172 105 A CA 0.378 51.954 52.037 -0.769 0.000 0.786 105 A CB -0.677 18.059 19.000 -0.441 0.000 0.804 105 A HN 0.546 nan 8.150 nan 0.000 0.479 106 G N -0.907 107.747 108.800 -0.243 0.000 2.667 106 G HA2 0.455 4.413 3.960 -0.004 0.000 0.250 106 G HA3 0.455 4.413 3.960 -0.004 0.000 0.250 106 G C 0.430 175.254 174.900 -0.126 0.000 1.212 106 G CA 0.025 45.025 45.100 -0.166 0.000 0.874 106 G HN 0.813 nan 8.290 nan 0.000 0.561 107 A N 0.276 123.028 122.820 -0.113 0.000 2.540 107 A HA 0.382 4.699 4.320 -0.004 0.000 0.239 107 A C 0.823 178.356 177.584 -0.086 0.000 1.061 107 A CA -0.008 51.977 52.037 -0.086 0.000 0.758 107 A CB 0.110 19.056 19.000 -0.091 0.000 0.991 107 A HN 0.649 nan 8.150 nan 0.000 0.502 108 K N 1.591 121.957 120.400 -0.057 0.000 2.491 108 K HA 0.289 4.607 4.320 -0.004 0.000 0.279 108 K C 1.330 177.877 176.600 -0.088 0.000 1.026 108 K CA 1.754 58.003 56.287 -0.064 0.000 1.070 108 K CB -0.329 32.144 32.500 -0.046 0.000 0.887 108 K HN 1.762 nan 8.250 nan 0.000 0.481 109 G N 3.765 112.489 108.800 -0.126 0.000 2.199 109 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.254 109 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.254 109 G C 0.355 175.112 174.900 -0.238 0.000 0.982 109 G CA 0.589 45.604 45.100 -0.141 0.000 0.632 109 G HN 0.604 nan 8.290 nan 0.000 0.529 110 K N 0.031 120.263 120.400 -0.279 0.000 2.646 110 K HA 0.274 4.591 4.320 -0.004 0.000 0.206 110 K C 0.472 176.767 176.600 -0.508 0.000 1.069 110 K CA -0.333 55.782 56.287 -0.286 0.000 1.067 110 K CB 0.737 33.215 32.500 -0.038 0.000 0.807 110 K HN 0.273 nan 8.250 nan 0.000 0.482 111 R N 0.614 120.674 120.500 -0.733 0.000 2.387 111 R HA 0.446 4.783 4.340 -0.004 0.000 0.314 111 R C -1.010 174.863 176.300 -0.712 0.000 0.958 111 R CA -0.492 55.306 56.100 -0.503 0.000 0.846 111 R CB 0.891 31.032 30.300 -0.266 0.000 1.147 111 R HN -0.110 nan 8.270 nan 0.000 0.447 112 F N 0.639 120.573 119.950 -0.028 0.000 2.588 112 F HA 0.468 4.993 4.527 -0.004 0.000 0.314 112 F C -0.176 175.618 175.800 -0.009 0.000 1.069 112 F CA -0.899 57.091 58.000 -0.018 0.000 0.931 112 F CB 1.743 40.726 39.000 -0.028 0.000 1.260 112 F HN 0.344 nan 8.300 nan 0.000 0.465 113 C N 3.251 122.671 119.300 0.200 0.000 2.351 113 C HA 0.606 5.064 4.460 -0.004 0.000 0.326 113 C C -0.278 174.789 174.990 0.128 0.000 1.272 113 C CA -0.762 58.336 59.018 0.133 0.000 1.650 113 C CB 0.723 28.517 27.740 0.089 0.000 2.257 113 C HN 0.472 nan 8.230 nan 0.000 0.505 114 L N 5.345 126.633 121.223 0.108 0.000 2.482 114 L HA 0.195 4.532 4.340 -0.004 0.000 0.273 114 L C -1.151 175.747 176.870 0.048 0.000 1.228 114 L CA -1.427 53.455 54.840 0.069 0.000 0.827 114 L CB -0.069 42.039 42.059 0.082 0.000 1.099 114 L HN 0.461 nan 8.230 nan 0.000 0.494 115 P HA -0.081 nan 4.420 nan 0.000 0.216 115 P C 0.526 177.839 177.300 0.023 0.000 1.150 115 P CA 1.301 64.408 63.100 0.012 0.000 0.837 115 P CB 0.301 31.990 31.700 -0.019 0.000 0.786 116 N N -1.638 117.077 118.700 0.025 0.000 2.187 116 N HA 0.052 4.789 4.740 -0.004 0.000 0.212 116 N C 0.045 175.577 175.510 0.037 0.000 1.152 116 N CA 0.180 53.246 53.050 0.026 0.000 0.872 116 N CB 0.128 38.626 38.487 0.018 0.000 1.025 116 N HN 0.153 nan 8.380 nan 0.000 0.514 117 S N 0.727 116.457 115.700 0.050 0.000 2.579 117 S HA 0.338 4.805 4.470 -0.004 0.000 0.275 117 S C 0.371 175.008 174.600 0.060 0.000 1.345 117 S CA -0.310 57.927 58.200 0.062 0.000 1.031 117 S CB 1.491 64.738 63.200 0.078 0.000 0.892 117 S HN 0.095 nan 8.310 nan 0.000 0.529 118 R N 0.641 121.183 120.500 0.070 0.000 2.803 118 R HA 0.752 5.089 4.340 -0.004 0.000 0.276 118 R C -1.395 174.957 176.300 0.086 0.000 0.978 118 R CA -0.993 55.158 56.100 0.085 0.000 0.939 118 R CB 2.042 32.405 30.300 0.106 0.000 1.179 118 R HN 0.523 nan 8.270 nan 0.000 0.472 119 V N 2.695 122.652 119.914 0.072 0.000 2.769 119 V HA 0.558 4.675 4.120 -0.004 0.000 0.312 119 V C -0.331 175.738 176.094 -0.040 0.000 1.061 119 V CA -0.810 61.497 62.300 0.013 0.000 0.931 119 V CB 2.042 33.855 31.823 -0.016 0.000 1.010 119 V HN 0.641 nan 8.190 nan 0.000 0.433 120 M N 6.134 125.644 119.600 -0.150 0.000 2.446 120 M HA 0.675 5.153 4.480 -0.004 0.000 0.294 120 M C -1.818 174.269 176.300 -0.355 0.000 1.158 120 M CA -0.545 54.525 55.300 -0.385 0.000 0.899 120 M CB 2.079 34.322 32.600 -0.595 0.000 1.687 120 M HN 0.790 nan 8.290 nan 0.000 0.455 121 I N 2.013 122.365 120.570 -0.364 0.000 2.689 121 I HA 0.748 4.915 4.170 -0.004 0.000 0.299 121 I C -1.226 174.778 176.117 -0.189 0.000 1.059 121 I CA -0.528 60.613 61.300 -0.265 0.000 1.055 121 I CB 2.532 40.434 38.000 -0.164 0.000 1.243 121 I HN 0.901 nan 8.210 nan 0.000 0.425 122 H N 2.451 121.456 119.070 -0.109 0.000 2.981 122 H HA 0.387 4.940 4.556 -0.004 0.000 0.327 122 H C -1.767 173.527 175.328 -0.056 0.000 1.342 122 H CA -1.119 54.875 56.048 -0.089 0.000 1.123 122 H CB 1.483 31.182 29.762 -0.105 0.000 1.851 122 H HN 0.823 nan 8.280 nan 0.000 0.531 123 Q N 0.597 120.474 119.800 0.128 0.000 2.407 123 Q HA 0.468 4.806 4.340 -0.004 0.000 0.214 123 Q C -2.568 173.436 176.000 0.007 0.000 1.043 123 Q CA -1.825 54.005 55.803 0.046 0.000 0.983 123 Q CB 0.274 29.010 28.738 -0.003 0.000 1.211 123 Q HN 0.326 nan 8.270 nan 0.000 0.564 124 P HA 0.089 nan 4.420 nan 0.000 0.269 124 P C -1.272 175.974 177.300 -0.090 0.000 1.209 124 P CA 0.046 63.119 63.100 -0.045 0.000 0.776 124 P CB 0.426 32.099 31.700 -0.045 0.000 0.876 125 L N 1.770 122.937 121.223 -0.094 0.000 2.362 125 L HA 0.864 5.201 4.340 -0.004 0.000 0.271 125 L C 0.808 177.655 176.870 -0.038 0.000 1.002 125 L CA 0.140 54.927 54.840 -0.087 0.000 0.818 125 L CB 2.121 44.108 42.059 -0.120 0.000 1.298 125 L HN 0.550 nan 8.230 nan 0.000 0.420 126 G N 0.127 108.915 108.800 -0.019 0.000 2.706 126 G HA2 0.776 4.733 3.960 -0.004 0.000 0.307 126 G HA3 0.776 4.733 3.960 -0.004 0.000 0.307 126 G C -1.392 173.522 174.900 0.023 0.000 1.307 126 G CA -0.245 44.861 45.100 0.009 0.000 0.790 126 G HN 0.835 nan 8.290 nan 0.000 0.503 127 G N -1.731 107.102 108.800 0.054 0.000 2.658 127 G HA2 0.600 4.557 3.960 -0.004 0.000 0.301 127 G HA3 0.600 4.557 3.960 -0.004 0.000 0.301 127 G C -2.321 172.646 174.900 0.111 0.000 1.481 127 G CA -0.358 44.779 45.100 0.061 0.000 0.931 127 G HN 1.222 nan 8.290 nan 0.000 0.573 128 Y N 0.598 120.869 120.300 -0.049 0.000 2.588 128 Y HA 0.756 5.303 4.550 -0.004 0.000 0.343 128 Y C -0.834 175.018 175.900 -0.081 0.000 1.065 128 Y CA -0.740 57.302 58.100 -0.097 0.000 1.038 128 Y CB 2.286 40.670 38.460 -0.127 0.000 1.297 128 Y HN 0.555 nan 8.280 nan 0.000 0.467 129 Q N 2.536 121.790 119.800 -0.909 0.000 2.315 129 Q HA 0.680 5.018 4.340 -0.004 0.000 0.273 129 Q C -0.943 174.558 176.000 -0.832 0.000 1.053 129 Q CA -0.604 54.846 55.803 -0.588 0.000 0.817 129 Q CB 2.785 31.300 28.738 -0.372 0.000 1.326 129 Q HN 1.082 nan 8.270 nan 0.000 0.423 130 G N 1.061 109.674 108.800 -0.313 0.000 2.345 130 G HA2 -0.014 3.944 3.960 -0.004 0.000 0.285 130 G HA3 -0.014 3.944 3.960 -0.004 0.000 0.285 130 G C -1.467 173.454 174.900 0.035 0.000 1.297 130 G CA -0.970 44.052 45.100 -0.130 0.000 0.875 130 G HN 0.430 nan 8.290 nan 0.000 0.506 131 Q N -0.085 119.760 119.800 0.075 0.000 2.386 131 Q HA 0.382 4.720 4.340 -0.004 0.000 0.282 131 Q C 1.762 177.821 176.000 0.099 0.000 1.050 131 Q CA 0.336 56.182 55.803 0.072 0.000 0.918 131 Q CB 1.295 30.073 28.738 0.066 0.000 1.266 131 Q HN 0.986 nan 8.270 nan 0.000 0.423 132 A N 2.699 125.558 122.820 0.066 0.000 1.948 132 A HA -0.232 4.085 4.320 -0.004 0.000 0.220 132 A C 2.026 179.647 177.584 0.062 0.000 1.177 132 A CA 2.369 54.444 52.037 0.063 0.000 0.636 132 A CB -0.728 18.295 19.000 0.039 0.000 0.815 132 A HN 0.859 nan 8.150 nan 0.000 0.449 133 T N 0.255 114.842 114.554 0.055 0.000 2.720 133 T HA -0.140 4.207 4.350 -0.004 0.000 0.268 133 T C 1.462 176.194 174.700 0.053 0.000 1.037 133 T CA 1.554 63.679 62.100 0.043 0.000 1.144 133 T CB -0.418 68.471 68.868 0.036 0.000 0.864 133 T HN 0.525 nan 8.240 nan 0.000 0.444 134 D N 0.861 121.321 120.400 0.101 0.000 2.144 134 D HA 0.038 4.676 4.640 -0.004 0.000 0.200 134 D C 2.106 178.439 176.300 0.054 0.000 0.978 134 D CA 0.584 54.662 54.000 0.131 0.000 0.833 134 D CB -0.349 40.616 40.800 0.275 0.000 0.961 134 D HN 0.354 nan 8.370 nan 0.000 0.470 135 I N 1.211 121.865 120.570 0.140 0.000 2.208 135 I HA -0.236 3.931 4.170 -0.004 0.000 0.245 135 I C 2.505 178.631 176.117 0.015 0.000 1.097 135 I CA 1.086 62.452 61.300 0.109 0.000 1.363 135 I CB -0.082 38.011 38.000 0.155 0.000 1.051 135 I HN -0.036 nan 8.210 nan 0.000 0.413 136 E N 1.458 121.665 120.200 0.011 0.000 2.072 136 E HA -0.196 4.152 4.350 -0.004 0.000 0.191 136 E C 2.253 178.819 176.600 -0.056 0.000 0.985 136 E CA 1.402 57.794 56.400 -0.014 0.000 0.801 136 E CB -0.100 29.595 29.700 -0.007 0.000 0.750 136 E HN 0.498 nan 8.360 nan 0.000 0.452 137 I N 0.689 121.212 120.570 -0.078 0.000 2.163 137 I HA -0.293 3.875 4.170 -0.004 0.000 0.243 137 I C 2.594 178.540 176.117 -0.286 0.000 1.085 137 I CA 1.247 62.447 61.300 -0.166 0.000 1.347 137 I CB -0.401 37.500 38.000 -0.164 0.000 1.044 137 I HN 0.207 nan 8.210 nan 0.000 0.408 138 H N 0.169 119.059 119.070 -0.300 0.000 2.395 138 H HA -0.001 4.553 4.556 -0.004 0.000 0.299 138 H C 2.341 177.560 175.328 -0.180 0.000 1.070 138 H CA 1.360 57.209 56.048 -0.332 0.000 1.356 138 H CB 0.057 29.392 29.762 -0.712 0.000 1.401 138 H HN 0.357 nan 8.280 nan 0.000 0.524 139 A N 1.365 124.158 122.820 -0.044 0.000 1.902 139 A HA -0.164 4.153 4.320 -0.004 0.000 0.217 139 A C 2.454 180.008 177.584 -0.049 0.000 1.181 139 A CA 1.119 53.141 52.037 -0.025 0.000 0.623 139 A CB -0.423 18.572 19.000 -0.008 0.000 0.818 139 A HN 0.263 nan 8.150 nan 0.000 0.443 140 R N -0.825 119.632 120.500 -0.071 0.000 2.105 140 R HA -0.175 4.162 4.340 -0.004 0.000 0.239 140 R C 2.243 178.493 176.300 -0.084 0.000 1.135 140 R CA 1.634 57.691 56.100 -0.071 0.000 0.967 140 R CB -0.149 30.105 30.300 -0.077 0.000 0.861 140 R HN 0.674 nan 8.270 nan 0.000 0.442 141 E N 1.042 121.170 120.200 -0.121 0.000 2.072 141 E HA -0.129 4.218 4.350 -0.004 0.000 0.190 141 E C 1.708 178.258 176.600 -0.084 0.000 0.982 141 E CA 1.015 57.340 56.400 -0.124 0.000 0.803 141 E CB -0.216 29.365 29.700 -0.198 0.000 0.755 141 E HN 0.307 nan 8.360 nan 0.000 0.453 142 I N 0.053 120.583 120.570 -0.066 0.000 2.394 142 I HA -0.194 3.974 4.170 -0.004 0.000 0.251 142 I C 1.810 177.901 176.117 -0.043 0.000 1.136 142 I CA 0.776 62.049 61.300 -0.044 0.000 1.425 142 I CB 0.062 38.049 38.000 -0.022 0.000 1.079 142 I HN 0.221 nan 8.210 nan 0.000 0.425 143 L N 0.289 121.487 121.223 -0.042 0.000 2.093 143 L HA -0.202 4.136 4.340 -0.004 0.000 0.208 143 L C 2.491 179.339 176.870 -0.038 0.000 1.085 143 L CA 1.211 56.030 54.840 -0.035 0.000 0.755 143 L CB -0.534 41.507 42.059 -0.030 0.000 0.904 143 L HN 0.162 nan 8.230 nan 0.000 0.435 144 K N -0.247 120.125 120.400 -0.046 0.000 2.025 144 K HA -0.122 4.195 4.320 -0.004 0.000 0.207 144 K C 2.072 178.643 176.600 -0.048 0.000 1.049 144 K CA 1.153 57.413 56.287 -0.045 0.000 0.933 144 K CB -0.248 32.221 32.500 -0.052 0.000 0.714 144 K HN 0.061 nan 8.250 nan 0.000 0.438 145 V N 2.165 122.044 119.914 -0.059 0.000 2.282 145 V HA -0.323 3.794 4.120 -0.004 0.000 0.249 145 V C 2.407 178.458 176.094 -0.072 0.000 1.057 145 V CA 1.917 64.174 62.300 -0.072 0.000 1.032 145 V CB -0.484 31.292 31.823 -0.078 0.000 0.645 145 V HN 0.375 nan 8.190 nan 0.000 0.447 146 K N 0.166 120.533 120.400 -0.055 0.000 2.020 146 K HA -0.219 4.098 4.320 -0.004 0.000 0.212 146 K C 2.147 178.730 176.600 -0.028 0.000 1.050 146 K CA 2.071 58.333 56.287 -0.042 0.000 0.929 146 K CB -0.722 31.760 32.500 -0.029 0.000 0.714 146 K HN 0.506 nan 8.250 nan 0.000 0.443 147 G N 0.640 109.426 108.800 -0.024 0.000 2.408 147 G HA2 -0.280 3.677 3.960 -0.004 0.000 0.217 147 G HA3 -0.280 3.677 3.960 -0.004 0.000 0.217 147 G C 1.551 176.446 174.900 -0.008 0.000 1.150 147 G CA 0.925 46.018 45.100 -0.011 0.000 0.776 147 G HN 0.336 nan 8.290 nan 0.000 0.542 148 R N -0.262 120.224 120.500 -0.022 0.000 2.091 148 R HA -0.011 4.326 4.340 -0.004 0.000 0.238 148 R C 2.505 178.800 176.300 -0.009 0.000 1.136 148 R CA 1.495 57.584 56.100 -0.018 0.000 0.959 148 R CB -0.312 29.967 30.300 -0.035 0.000 0.856 148 R HN 0.237 nan 8.270 nan 0.000 0.437 149 M N 0.709 120.280 119.600 -0.049 0.000 2.175 149 M HA -0.080 4.397 4.480 -0.004 0.000 0.264 149 M C 1.585 177.944 176.300 0.097 0.000 1.063 149 M CA 1.400 56.669 55.300 -0.051 0.000 1.119 149 M CB -1.156 31.320 32.600 -0.206 0.000 1.377 149 M HN 0.170 nan 8.290 nan 0.000 0.415 150 N N 0.795 119.528 118.700 0.055 0.000 2.120 150 N HA -0.149 4.589 4.740 -0.004 0.000 0.188 150 N C 1.642 177.200 175.510 0.080 0.000 1.024 150 N CA 1.213 54.308 53.050 0.075 0.000 0.852 150 N CB -0.310 38.203 38.487 0.045 0.000 1.003 150 N HN 0.500 nan 8.380 nan 0.000 0.424 151 E N 0.506 120.741 120.200 0.058 0.000 2.085 151 E HA -0.110 4.238 4.350 -0.004 0.000 0.194 151 E C 2.030 178.670 176.600 0.067 0.000 0.994 151 E CA 0.677 57.105 56.400 0.047 0.000 0.801 151 E CB -0.111 29.608 29.700 0.031 0.000 0.743 151 E HN 0.316 nan 8.360 nan 0.000 0.453 152 L N -0.061 121.235 121.223 0.121 0.000 2.109 152 L HA -0.146 4.192 4.340 -0.004 0.000 0.207 152 L C 2.577 179.548 176.870 0.169 0.000 1.086 152 L CA 0.635 55.572 54.840 0.162 0.000 0.760 152 L CB -0.180 42.016 42.059 0.228 0.000 0.910 152 L HN 0.190 nan 8.230 nan 0.000 0.437 153 M N -0.219 119.507 119.600 0.210 0.000 2.159 153 M HA -0.162 4.316 4.480 -0.004 0.000 0.263 153 M C 2.259 178.618 176.300 0.098 0.000 1.063 153 M CA 1.933 57.325 55.300 0.154 0.000 1.110 153 M CB -0.221 32.507 32.600 0.214 0.000 1.374 153 M HN 0.226 nan 8.290 nan 0.000 0.411 154 A N -0.409 122.452 122.820 0.069 0.000 1.930 154 A HA -0.110 4.207 4.320 -0.004 0.000 0.217 154 A C 2.047 179.618 177.584 -0.021 0.000 1.175 154 A CA 1.596 53.643 52.037 0.017 0.000 0.627 154 A CB -1.034 17.971 19.000 0.008 0.000 0.815 154 A HN 0.557 nan 8.150 nan 0.000 0.443 155 L N -0.817 120.383 121.223 -0.038 0.000 2.017 155 L HA -0.178 4.159 4.340 -0.004 0.000 0.208 155 L C 2.334 179.075 176.870 -0.215 0.000 1.073 155 L CA 2.270 57.028 54.840 -0.137 0.000 0.745 155 L CB -0.736 41.217 42.059 -0.177 0.000 0.894 155 L HN 0.505 nan 8.230 nan 0.000 0.432 156 H N -1.036 118.010 119.070 -0.041 0.000 2.395 156 H HA -0.034 4.520 4.556 -0.003 0.000 0.299 156 H C 2.120 177.413 175.328 -0.058 0.000 1.070 156 H CA 1.948 57.959 56.048 -0.060 0.000 1.356 156 H CB -0.370 29.331 29.762 -0.103 0.000 1.401 156 H HN 0.563 nan 8.280 nan 0.000 0.524 157 T N -3.029 111.557 114.554 0.053 0.000 3.014 157 T HA 0.141 4.489 4.350 -0.004 0.000 0.263 157 T C 1.885 176.547 174.700 -0.064 0.000 1.078 157 T CA 1.036 63.139 62.100 0.006 0.000 1.135 157 T CB -0.020 68.858 68.868 0.016 0.000 0.895 157 T HN 0.480 nan 8.240 nan 0.000 0.480 158 G N 0.969 109.727 108.800 -0.071 0.000 2.184 158 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.264 158 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.264 158 G C 0.071 174.900 174.900 -0.118 0.000 0.975 158 G CA 0.150 45.197 45.100 -0.089 0.000 0.642 158 G HN 0.651 nan 8.290 nan 0.000 0.536 159 Q N 0.907 120.612 119.800 -0.159 0.000 2.417 159 Q HA 0.482 4.820 4.340 -0.004 0.000 0.241 159 Q C 1.112 177.054 176.000 -0.096 0.000 1.008 159 Q CA 0.516 56.207 55.803 -0.188 0.000 0.901 159 Q CB 1.194 29.758 28.738 -0.290 0.000 1.259 159 Q HN 0.812 nan 8.270 nan 0.000 0.489 160 S N 0.261 115.916 115.700 -0.075 0.000 2.593 160 S HA 0.038 4.505 4.470 -0.004 0.000 0.269 160 S C 1.150 175.739 174.600 -0.018 0.000 1.334 160 S CA -0.664 57.512 58.200 -0.040 0.000 1.015 160 S CB 0.543 63.725 63.200 -0.031 0.000 0.912 160 S HN 0.593 nan 8.310 nan 0.000 0.541 161 L N 1.353 122.572 121.223 -0.007 0.000 2.043 161 L HA -0.107 4.231 4.340 -0.004 0.000 0.212 161 L C 2.228 179.107 176.870 0.015 0.000 1.075 161 L CA 2.105 56.950 54.840 0.009 0.000 0.752 161 L CB -1.395 40.668 42.059 0.006 0.000 0.891 161 L HN 0.867 nan 8.230 nan 0.000 0.432 162 E N -1.010 119.194 120.200 0.007 0.000 2.072 162 E HA -0.244 4.104 4.350 -0.004 0.000 0.191 162 E C 2.170 178.783 176.600 0.021 0.000 0.985 162 E CA 1.203 57.610 56.400 0.012 0.000 0.801 162 E CB -0.313 29.390 29.700 0.005 0.000 0.750 162 E HN 0.494 nan 8.360 nan 0.000 0.452 163 Q N 0.324 120.133 119.800 0.015 0.000 2.084 163 Q HA -0.122 4.216 4.340 -0.004 0.000 0.202 163 Q C 1.902 177.948 176.000 0.077 0.000 0.978 163 Q CA 1.232 57.054 55.803 0.030 0.000 0.844 163 Q CB -0.164 28.567 28.738 -0.010 0.000 0.898 163 Q HN 0.224 nan 8.270 nan 0.000 0.426 164 I N 0.742 121.358 120.570 0.076 0.000 2.226 164 I HA -0.246 3.922 4.170 -0.004 0.000 0.245 164 I C 1.951 178.124 176.117 0.094 0.000 1.100 164 I CA 1.607 62.982 61.300 0.126 0.000 1.374 164 I CB -1.185 36.880 38.000 0.107 0.000 1.057 164 I HN 0.379 nan 8.210 nan 0.000 0.413 165 E N 0.301 120.538 120.200 0.061 0.000 2.031 165 E HA -0.235 4.113 4.350 -0.004 0.000 0.193 165 E C 2.336 178.962 176.600 0.044 0.000 0.994 165 E CA 1.093 57.520 56.400 0.044 0.000 0.800 165 E CB -0.301 29.416 29.700 0.028 0.000 0.752 165 E HN 0.362 nan 8.360 nan 0.000 0.447 166 R N 1.056 121.583 120.500 0.046 0.000 2.096 166 R HA -0.174 4.163 4.340 -0.004 0.000 0.235 166 R C 1.032 177.363 176.300 0.052 0.000 1.127 166 R CA 1.740 57.866 56.100 0.043 0.000 0.968 166 R CB -0.048 30.276 30.300 0.040 0.000 0.861 166 R HN 0.085 nan 8.270 nan 0.000 0.440 167 D N -0.399 120.048 120.400 0.077 0.000 2.348 167 D HA -0.062 4.576 4.640 -0.004 0.000 0.216 167 D C 1.223 177.543 176.300 0.034 0.000 0.970 167 D CA 1.477 55.523 54.000 0.076 0.000 0.889 167 D CB 0.368 41.263 40.800 0.157 0.000 0.912 167 D HN 0.466 nan 8.370 nan 0.000 0.524 168 T N -3.108 111.470 114.554 0.041 0.000 3.044 168 T HA 0.134 4.481 4.350 -0.004 0.000 0.260 168 T C 1.401 176.119 174.700 0.030 0.000 1.019 168 T CA -0.323 61.797 62.100 0.032 0.000 0.921 168 T CB 0.580 69.478 68.868 0.050 0.000 1.053 168 T HN -0.188 nan 8.240 nan 0.000 0.533 169 E N 1.794 122.008 120.200 0.023 0.000 2.153 169 E HA 0.047 4.394 4.350 -0.004 0.000 0.194 169 E C 0.795 177.397 176.600 0.004 0.000 0.988 169 E CA 0.922 57.329 56.400 0.012 0.000 0.811 169 E CB 0.198 29.905 29.700 0.013 0.000 0.746 169 E HN 0.612 nan 8.360 nan 0.000 0.466 170 R N 0.468 120.973 120.500 0.009 0.000 2.888 170 R HA 0.206 4.543 4.340 -0.004 0.000 0.266 170 R C -0.763 175.539 176.300 0.003 0.000 1.020 170 R CA -0.916 55.188 56.100 0.007 0.000 0.963 170 R CB 1.074 31.384 30.300 0.017 0.000 1.197 170 R HN -0.115 nan 8.270 nan 0.000 0.481 171 D N 1.847 122.249 120.400 0.003 0.000 2.583 171 D HA -0.067 4.571 4.640 -0.004 0.000 0.232 171 D C -0.147 176.056 176.300 -0.161 0.000 1.128 171 D CA 1.022 54.970 54.000 -0.088 0.000 0.859 171 D CB 0.543 41.295 40.800 -0.080 0.000 1.169 171 D HN 0.182 nan 8.370 nan 0.000 0.481 172 R N 2.832 123.141 120.500 -0.319 0.000 2.502 172 R HA 0.271 4.608 4.340 -0.004 0.000 0.298 172 R C -1.298 174.768 176.300 -0.391 0.000 1.018 172 R CA -0.605 55.355 56.100 -0.232 0.000 0.899 172 R CB 0.448 30.649 30.300 -0.164 0.000 1.181 172 R HN 0.164 nan 8.270 nan 0.000 0.444 173 F N 4.204 124.122 119.950 -0.054 0.000 2.397 173 F HA 0.483 5.008 4.527 -0.004 0.000 0.331 173 F C -0.143 175.614 175.800 -0.071 0.000 1.090 173 F CA -0.646 57.320 58.000 -0.056 0.000 1.065 173 F CB 1.297 40.281 39.000 -0.027 0.000 1.184 173 F HN 0.251 nan 8.300 nan 0.000 0.499 174 L N 1.887 123.169 121.223 0.097 0.000 2.410 174 L HA 0.421 4.758 4.340 -0.004 0.000 0.270 174 L C -0.036 176.872 176.870 0.062 0.000 0.983 174 L CA -0.539 54.318 54.840 0.029 0.000 0.822 174 L CB 2.101 44.120 42.059 -0.066 0.000 1.285 174 L HN 0.682 nan 8.230 nan 0.000 0.409 175 S N 1.441 117.174 115.700 0.055 0.000 2.596 175 S HA 0.439 4.907 4.470 -0.004 0.000 0.260 175 S C 1.346 175.973 174.600 0.045 0.000 1.336 175 S CA 0.067 58.297 58.200 0.049 0.000 0.993 175 S CB 1.101 64.325 63.200 0.040 0.000 0.923 175 S HN 0.748 nan 8.310 nan 0.000 0.567 176 A N 1.200 124.047 122.820 0.045 0.000 1.902 176 A HA 0.094 4.411 4.320 -0.004 0.000 0.217 176 A C -0.317 177.296 177.584 0.049 0.000 1.181 176 A CA 1.410 53.476 52.037 0.048 0.000 0.623 176 A CB -2.167 16.864 19.000 0.051 0.000 0.818 176 A HN 0.739 nan 8.150 nan 0.000 0.443 177 P HA -0.129 nan 4.420 nan 0.000 0.217 177 P C 1.081 178.414 177.300 0.054 0.000 1.150 177 P CA 1.393 64.521 63.100 0.047 0.000 0.832 177 P CB -0.059 31.665 31.700 0.040 0.000 0.787 178 E N -0.544 119.688 120.200 0.054 0.000 2.150 178 E HA -0.104 4.244 4.350 -0.004 0.000 0.193 178 E C 2.066 178.717 176.600 0.084 0.000 0.985 178 E CA 1.034 57.473 56.400 0.065 0.000 0.814 178 E CB -0.455 29.274 29.700 0.049 0.000 0.752 178 E HN 0.155 nan 8.360 nan 0.000 0.466 179 A N 0.757 123.614 122.820 0.061 0.000 1.930 179 A HA -0.112 4.206 4.320 -0.004 0.000 0.217 179 A C 2.439 180.080 177.584 0.094 0.000 1.175 179 A CA 0.880 52.958 52.037 0.068 0.000 0.627 179 A CB -0.449 18.573 19.000 0.036 0.000 0.815 179 A HN 0.101 nan 8.150 nan 0.000 0.443 180 V N 0.066 120.021 119.914 0.069 0.000 2.295 180 V HA -0.242 3.875 4.120 -0.004 0.000 0.246 180 V C 2.577 178.710 176.094 0.065 0.000 1.049 180 V CA 2.395 64.728 62.300 0.053 0.000 1.024 180 V CB -0.728 31.121 31.823 0.043 0.000 0.648 180 V HN 0.697 nan 8.190 nan 0.000 0.447 181 E N -0.435 119.814 120.200 0.082 0.000 2.150 181 E HA -0.237 4.110 4.350 -0.004 0.000 0.193 181 E C 1.969 178.628 176.600 0.099 0.000 0.985 181 E CA 1.281 57.727 56.400 0.077 0.000 0.814 181 E CB -0.433 29.315 29.700 0.080 0.000 0.752 181 E HN 0.684 nan 8.360 nan 0.000 0.466 182 Y N -0.538 119.765 120.300 0.004 0.000 2.509 182 Y HA 0.053 4.601 4.550 -0.004 0.000 0.293 182 Y C 1.496 177.393 175.900 -0.004 0.000 1.133 182 Y CA 1.502 59.603 58.100 0.002 0.000 1.283 182 Y CB 0.207 38.670 38.460 0.005 0.000 1.001 182 Y HN 0.196 nan 8.280 nan 0.000 0.555 183 G N -0.051 108.795 108.800 0.077 0.000 2.157 183 G HA2 -0.341 3.616 3.960 -0.004 0.000 0.248 183 G HA3 -0.341 3.616 3.960 -0.004 0.000 0.248 183 G C 0.970 175.908 174.900 0.063 0.000 0.979 183 G CA 0.462 45.575 45.100 0.022 0.000 0.650 183 G HN 0.481 nan 8.290 nan 0.000 0.529 184 L N -0.015 121.293 121.223 0.142 0.000 2.109 184 L HA 0.361 4.699 4.340 -0.004 0.000 0.207 184 L C 1.668 178.547 176.870 0.016 0.000 1.086 184 L CA 2.028 56.930 54.840 0.104 0.000 0.760 184 L CB 0.094 42.223 42.059 0.118 0.000 0.910 184 L HN 0.686 nan 8.230 nan 0.000 0.437 185 V N -5.942 113.972 119.914 0.002 0.000 3.155 185 V HA 0.407 4.524 4.120 -0.004 0.000 0.313 185 V C -0.065 175.981 176.094 -0.080 0.000 1.162 185 V CA -0.782 61.480 62.300 -0.063 0.000 1.048 185 V CB 1.504 33.297 31.823 -0.050 0.000 1.092 185 V HN -0.057 nan 8.190 nan 0.000 0.447 186 D N 0.666 120.962 120.400 -0.174 0.000 2.324 186 D HA 0.197 4.835 4.640 -0.004 0.000 0.212 186 D C 0.889 177.136 176.300 -0.089 0.000 0.984 186 D CA 1.616 55.521 54.000 -0.159 0.000 0.885 186 D CB 1.008 41.648 40.800 -0.267 0.000 0.996 186 D HN 0.892 nan 8.370 nan 0.000 0.505 187 S N -0.806 114.852 115.700 -0.070 0.000 2.661 187 S HA 0.456 4.923 4.470 -0.004 0.000 0.268 187 S C -1.214 173.499 174.600 0.189 0.000 1.162 187 S CA -0.911 57.341 58.200 0.085 0.000 0.817 187 S CB 1.149 64.441 63.200 0.152 0.000 1.141 187 S HN -0.031 nan 8.310 nan 0.000 0.477 188 I N 1.480 122.152 120.570 0.171 0.000 2.336 188 I HA 0.350 4.518 4.170 -0.004 0.000 0.292 188 I C -0.600 175.598 176.117 0.136 0.000 0.991 188 I CA -0.740 60.646 61.300 0.143 0.000 1.227 188 I CB 1.250 39.294 38.000 0.074 0.000 1.366 188 I HN 0.494 nan 8.210 nan 0.000 0.466 189 L N 6.386 127.669 121.223 0.099 0.000 2.290 189 L HA 0.259 4.597 4.340 -0.004 0.000 0.284 189 L C 0.738 177.563 176.870 -0.075 0.000 1.078 189 L CA 0.266 55.072 54.840 -0.057 0.000 0.815 189 L CB 1.445 43.400 42.059 -0.173 0.000 1.162 189 L HN 0.748 nan 8.230 nan 0.000 0.435 190 T N 1.390 115.870 114.554 -0.124 0.000 3.138 190 T HA 0.214 4.562 4.350 -0.004 0.000 0.245 190 T C 0.098 174.512 174.700 -0.477 0.000 0.982 190 T CA 0.257 62.187 62.100 -0.284 0.000 1.134 190 T CB 0.288 68.980 68.868 -0.294 0.000 1.032 190 T HN 0.463 nan 8.240 nan 0.000 0.442 191 H N 1.112 120.170 119.070 -0.020 0.000 2.821 191 H HA 0.581 5.135 4.556 -0.004 0.000 0.373 191 H C -0.447 174.854 175.328 -0.045 0.000 1.165 191 H CA -0.951 55.083 56.048 -0.023 0.000 1.154 191 H CB 1.757 31.510 29.762 -0.015 0.000 1.765 191 H HN 0.032 nan 8.280 nan 0.000 0.549 192 R N 1.720 122.272 120.500 0.087 0.000 2.537 192 R HA 0.020 4.358 4.340 -0.004 0.000 0.280 192 R C 0.284 176.590 176.300 0.010 0.000 1.058 192 R CA -0.018 56.087 56.100 0.008 0.000 1.057 192 R CB 0.156 30.457 30.300 0.001 0.000 0.973 192 R HN 0.621 nan 8.270 nan 0.000 0.438 193 N N 0.000 118.687 118.700 -0.022 0.000 1.763 193 N HA 0.000 4.737 4.740 -0.004 0.000 0.220 193 N CA 0.000 53.042 53.050 -0.014 0.000 0.885 193 N CB 0.000 38.472 38.487 -0.024 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667