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 3mt6_1_S DATA FIRST_RESID 2 DATA SEQUENCE LVPMVIEXXX XXXRSFDIYS RLLKERVIFL TGQVEDHMAN LIVAQMLFLE DATA SEQUENCE AENPEKDIYL YINSPGGVIT AGMSIYDTMQ FIKPDVSTIC MGQAASMGAF DATA SEQUENCE LLTAGAKGKR FCLPNSRVMI HQPLGGYQGQ ATDIEIHARE ILKVKGRMNE DATA SEQUENCE LMALHTGQSL EQIERDTERD RFLSAPEAVE YGLVDSILTH 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 0.000 176.869 176.870 -0.002 0.000 1.165 2 L CA 0.000 54.842 54.840 0.003 0.000 0.813 2 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 3 V N 4.089 124.005 119.914 0.004 0.000 2.406 3 V HA 0.478 4.599 4.120 0.002 0.000 0.272 3 V C -1.902 174.175 176.094 -0.029 0.000 1.043 3 V CA -1.134 61.158 62.300 -0.013 0.000 0.915 3 V CB 0.797 32.636 31.823 0.028 0.000 0.988 3 V HN 0.721 nan 8.190 nan 0.000 0.466 4 P HA 0.303 nan 4.420 nan 0.000 0.271 4 P C -0.458 176.822 177.300 -0.032 0.000 1.218 4 P CA -0.260 62.811 63.100 -0.048 0.000 0.780 4 P CB 0.399 32.057 31.700 -0.070 0.000 0.901 5 M N 1.891 121.485 119.600 -0.010 0.000 2.423 5 M HA 0.472 4.953 4.480 0.002 0.000 0.335 5 M C -0.030 176.282 176.300 0.021 0.000 1.177 5 M CA -0.880 54.429 55.300 0.015 0.000 1.038 5 M CB 1.541 34.148 32.600 0.011 0.000 1.641 5 M HN 0.209 nan 8.290 nan 0.000 0.455 6 V N 0.199 120.147 119.914 0.058 0.000 3.102 6 V HA 0.779 4.900 4.120 0.002 0.000 0.312 6 V C -1.140 175.011 176.094 0.096 0.000 1.135 6 V CA -0.952 61.386 62.300 0.063 0.000 1.022 6 V CB 2.488 34.346 31.823 0.060 0.000 1.056 6 V HN 0.659 nan 8.190 nan 0.000 0.436 7 I N 2.101 122.716 120.570 0.075 0.000 2.433 7 I HA 0.586 4.757 4.170 0.002 0.000 0.292 7 I C 0.087 176.267 176.117 0.105 0.000 1.001 7 I CA -0.025 61.319 61.300 0.074 0.000 1.119 7 I CB 1.644 39.661 38.000 0.028 0.000 1.289 7 I HN 1.046 nan 8.210 nan 0.000 0.438 16 S N 1.489 117.011 115.700 -0.297 0.000 2.513 16 S HA 0.883 5.354 4.470 0.002 0.000 0.276 16 S C -0.951 173.439 174.600 -0.350 0.000 1.254 16 S CA -0.190 57.886 58.200 -0.206 0.000 1.053 16 S CB -0.029 63.100 63.200 -0.118 0.000 0.958 16 S HN 0.488 nan 8.310 nan 0.000 0.491 17 F N 2.220 122.169 119.950 -0.002 0.000 2.565 17 F HA 0.330 4.858 4.527 0.001 0.000 0.313 17 F C 0.118 175.912 175.800 -0.009 0.000 1.091 17 F CA -1.373 56.627 58.000 0.001 0.000 0.915 17 F CB 1.630 40.634 39.000 0.007 0.000 1.208 17 F HN 0.635 nan 8.300 nan 0.000 0.453 18 D N 1.020 121.557 120.400 0.227 0.000 2.357 18 D HA 0.120 4.761 4.640 0.002 0.000 0.242 18 D C 1.167 177.510 176.300 0.072 0.000 1.153 18 D CA -0.264 53.804 54.000 0.112 0.000 0.918 18 D CB 0.937 41.799 40.800 0.104 0.000 1.181 18 D HN 0.473 nan 8.370 nan 0.000 0.435 19 I N 0.988 121.518 120.570 -0.067 0.000 2.264 19 I HA -0.241 3.930 4.170 0.002 0.000 0.248 19 I C 1.188 177.189 176.117 -0.193 0.000 1.111 19 I CA 1.479 62.672 61.300 -0.179 0.000 1.382 19 I CB -0.310 37.487 38.000 -0.338 0.000 1.060 19 I HN 0.503 nan 8.210 nan 0.000 0.418 20 Y N 0.061 120.337 120.300 -0.039 0.000 2.263 20 Y HA -0.115 4.436 4.550 0.002 0.000 0.292 20 Y C 2.814 178.710 175.900 -0.006 0.000 1.130 20 Y CA 1.409 59.491 58.100 -0.031 0.000 1.179 20 Y CB -1.066 37.364 38.460 -0.050 0.000 0.998 20 Y HN 0.104 nan 8.280 nan 0.000 0.532 21 S N -0.269 115.514 115.700 0.138 0.000 2.399 21 S HA -0.204 4.267 4.470 0.002 0.000 0.231 21 S C 2.071 176.519 174.600 -0.252 0.000 1.022 21 S CA 1.347 59.563 58.200 0.027 0.000 0.983 21 S CB -0.231 63.081 63.200 0.187 0.000 0.803 21 S HN 0.265 nan 8.310 nan 0.000 0.480 22 R N 1.313 121.652 120.500 -0.267 0.000 2.081 22 R HA 0.059 4.400 4.340 0.002 0.000 0.235 22 R C 1.801 177.970 176.300 -0.218 0.000 1.131 22 R CA 1.285 57.134 56.100 -0.419 0.000 0.960 22 R CB -0.881 29.314 30.300 -0.175 0.000 0.856 22 R HN 0.291 nan 8.270 nan 0.000 0.436 23 L N 0.123 121.314 121.223 -0.053 0.000 2.156 23 L HA -0.009 4.332 4.340 0.002 0.000 0.208 23 L C 2.035 178.917 176.870 0.019 0.000 1.095 23 L CA 0.925 55.785 54.840 0.032 0.000 0.770 23 L CB -0.708 41.474 42.059 0.205 0.000 0.914 23 L HN 0.225 nan 8.230 nan 0.000 0.439 24 L N -0.226 121.015 121.223 0.030 0.000 2.187 24 L HA -0.220 4.121 4.340 0.002 0.000 0.213 24 L C 2.454 179.339 176.870 0.026 0.000 1.100 24 L CA 1.700 56.565 54.840 0.043 0.000 0.765 24 L CB -0.607 41.485 42.059 0.054 0.000 0.904 24 L HN 0.202 nan 8.230 nan 0.000 0.437 25 K N -0.575 119.787 120.400 -0.064 0.000 2.147 25 K HA -0.121 4.200 4.320 0.002 0.000 0.205 25 K C 1.284 177.878 176.600 -0.010 0.000 1.049 25 K CA 1.262 57.517 56.287 -0.054 0.000 0.936 25 K CB 0.085 32.468 32.500 -0.196 0.000 0.722 25 K HN 0.293 nan 8.250 nan 0.000 0.446 26 E N 0.637 120.826 120.200 -0.018 0.000 2.403 26 E HA 0.031 4.382 4.350 0.002 0.000 0.188 26 E C -0.427 176.200 176.600 0.046 0.000 1.056 26 E CA 0.083 56.486 56.400 0.004 0.000 0.892 26 E CB 0.257 29.945 29.700 -0.021 0.000 1.049 26 E HN 0.242 nan 8.360 nan 0.000 0.465 27 R N -0.979 119.553 120.500 0.053 0.000 3.774 27 R HA -0.114 4.227 4.340 0.002 0.000 0.320 27 R C -0.506 175.839 176.300 0.074 0.000 1.175 27 R CA 0.347 56.495 56.100 0.079 0.000 0.849 27 R CB -2.361 27.999 30.300 0.100 0.000 1.365 27 R HN -0.062 nan 8.270 nan 0.000 0.502 28 V N 2.083 121.983 119.914 -0.024 0.000 2.394 28 V HA 0.489 4.610 4.120 0.002 0.000 0.282 28 V C 0.602 176.588 176.094 -0.180 0.000 1.031 28 V CA -0.370 61.791 62.300 -0.232 0.000 0.881 28 V CB 1.770 33.342 31.823 -0.418 0.000 0.982 28 V HN 0.133 nan 8.190 nan 0.000 0.451 29 I N 4.676 125.089 120.570 -0.262 0.000 2.474 29 I HA 0.481 4.652 4.170 0.002 0.000 0.294 29 I C -0.888 175.104 176.117 -0.209 0.000 1.005 29 I CA -0.380 60.858 61.300 -0.105 0.000 1.113 29 I CB 1.918 39.896 38.000 -0.037 0.000 1.289 29 I HN 0.390 nan 8.210 nan 0.000 0.436 30 F N 5.878 125.802 119.950 -0.043 0.000 2.408 30 F HA 0.458 4.986 4.527 0.001 0.000 0.344 30 F C -0.043 175.746 175.800 -0.018 0.000 1.112 30 F CA -0.488 57.513 58.000 0.000 0.000 1.096 30 F CB 1.372 40.352 39.000 -0.033 0.000 1.129 30 F HN 0.248 nan 8.300 nan 0.000 0.486 31 L N 3.832 125.162 121.223 0.179 0.000 2.295 31 L HA 0.539 4.880 4.340 0.002 0.000 0.281 31 L C -0.942 176.014 176.870 0.143 0.000 1.018 31 L CA 0.094 55.007 54.840 0.123 0.000 0.841 31 L CB 0.609 42.725 42.059 0.095 0.000 1.218 31 L HN 0.593 nan 8.230 nan 0.000 0.424 32 T N 3.739 118.355 114.554 0.103 0.000 2.841 32 T HA 0.720 5.071 4.350 0.002 0.000 0.285 32 T C 0.230 174.968 174.700 0.064 0.000 0.991 32 T CA 0.247 62.405 62.100 0.096 0.000 0.966 32 T CB 1.638 70.544 68.868 0.062 0.000 0.962 32 T HN 1.030 nan 8.240 nan 0.000 0.438 33 G N 3.128 111.970 108.800 0.070 0.000 2.598 33 G HA2 -0.211 3.750 3.960 0.002 0.000 0.244 33 G HA3 -0.211 3.750 3.960 0.002 0.000 0.244 33 G C -0.502 174.431 174.900 0.055 0.000 1.302 33 G CA -0.701 44.433 45.100 0.057 0.000 0.903 33 G HN 0.827 nan 8.290 nan 0.000 0.575 34 Q N -0.517 119.312 119.800 0.048 0.000 2.300 34 Q HA 0.378 4.719 4.340 0.002 0.000 0.280 34 Q C 0.435 176.464 176.000 0.047 0.000 1.033 34 Q CA -0.175 55.656 55.803 0.047 0.000 0.903 34 Q CB 1.122 29.885 28.738 0.042 0.000 1.195 34 Q HN 0.516 nan 8.270 nan 0.000 0.386 35 V N 3.791 123.733 119.914 0.047 0.000 2.470 35 V HA 0.093 4.214 4.120 0.002 0.000 0.276 35 V C 0.006 176.125 176.094 0.041 0.000 1.040 35 V CA 0.233 62.561 62.300 0.045 0.000 1.008 35 V CB 0.385 32.234 31.823 0.044 0.000 0.990 35 V HN 0.854 nan 8.190 nan 0.000 0.477 36 E N 2.179 122.406 120.200 0.045 0.000 2.437 36 E HA 0.394 4.745 4.350 0.002 0.000 0.280 36 E C -0.047 176.575 176.600 0.037 0.000 1.044 36 E CA -0.780 55.647 56.400 0.045 0.000 0.826 36 E CB 0.500 30.239 29.700 0.064 0.000 1.358 36 E HN 0.161 nan 8.360 nan 0.000 0.459 37 D N -0.080 120.327 120.400 0.011 0.000 2.154 37 D HA -0.207 4.434 4.640 0.002 0.000 0.190 37 D C 1.360 177.595 176.300 -0.108 0.000 1.003 37 D CA 2.224 56.177 54.000 -0.078 0.000 0.849 37 D CB -0.339 40.360 40.800 -0.169 0.000 0.942 37 D HN 0.581 nan 8.370 nan 0.000 0.446 38 H N -0.523 118.553 119.070 0.009 0.000 2.326 38 H HA -0.052 4.505 4.556 0.001 0.000 0.301 38 H C 2.110 177.441 175.328 0.004 0.000 1.081 38 H CA 1.717 57.768 56.048 0.005 0.000 1.334 38 H CB -0.193 29.571 29.762 0.003 0.000 1.385 38 H HN 0.209 nan 8.280 nan 0.000 0.504 39 M N -0.220 119.451 119.600 0.120 0.000 2.229 39 M HA 0.101 4.582 4.480 0.002 0.000 0.264 39 M C 2.320 178.646 176.300 0.043 0.000 1.063 39 M CA 1.852 57.191 55.300 0.064 0.000 1.114 39 M CB -0.385 32.245 32.600 0.049 0.000 1.387 39 M HN 0.130 nan 8.290 nan 0.000 0.420 40 A N 0.671 123.512 122.820 0.036 0.000 1.873 40 A HA -0.087 4.234 4.320 0.002 0.000 0.215 40 A C 2.059 179.653 177.584 0.016 0.000 1.186 40 A CA 1.963 54.017 52.037 0.027 0.000 0.616 40 A CB -1.061 17.952 19.000 0.022 0.000 0.823 40 A HN 0.593 nan 8.150 nan 0.000 0.442 41 N N -0.474 118.223 118.700 -0.004 0.000 2.223 41 N HA -0.107 4.634 4.740 0.002 0.000 0.185 41 N C 1.454 176.968 175.510 0.008 0.000 1.016 41 N CA 1.028 54.071 53.050 -0.012 0.000 0.863 41 N CB -0.352 38.107 38.487 -0.047 0.000 0.983 41 N HN 0.381 nan 8.380 nan 0.000 0.429 42 L N 0.511 121.746 121.223 0.021 0.000 2.083 42 L HA 0.035 4.376 4.340 0.002 0.000 0.209 42 L C 1.647 178.530 176.870 0.022 0.000 1.083 42 L CA 1.313 56.166 54.840 0.022 0.000 0.752 42 L CB -0.303 41.771 42.059 0.024 0.000 0.899 42 L HN 0.191 nan 8.230 nan 0.000 0.433 43 I N -2.050 118.535 120.570 0.025 0.000 2.353 43 I HA -0.232 3.938 4.170 0.002 0.000 0.248 43 I C 2.261 178.397 176.117 0.032 0.000 1.119 43 I CA 0.742 62.060 61.300 0.030 0.000 1.417 43 I CB -0.222 37.799 38.000 0.034 0.000 1.078 43 I HN 0.035 nan 8.210 nan 0.000 0.421 44 V N 1.106 121.035 119.914 0.026 0.000 2.287 44 V HA -0.326 3.794 4.120 0.002 0.000 0.248 44 V C 2.747 178.861 176.094 0.033 0.000 1.053 44 V CA 2.097 64.410 62.300 0.022 0.000 1.027 44 V CB -1.035 30.791 31.823 0.006 0.000 0.646 44 V HN 0.502 nan 8.190 nan 0.000 0.447 45 A N -0.932 121.907 122.820 0.032 0.000 1.908 45 A HA -0.318 4.003 4.320 0.002 0.000 0.218 45 A C 2.174 179.812 177.584 0.090 0.000 1.181 45 A CA 2.153 54.218 52.037 0.048 0.000 0.627 45 A CB -0.522 18.493 19.000 0.025 0.000 0.818 45 A HN 0.640 nan 8.150 nan 0.000 0.445 46 Q N -1.085 118.760 119.800 0.076 0.000 2.084 46 Q HA -0.129 4.212 4.340 0.002 0.000 0.202 46 Q C 2.245 178.335 176.000 0.151 0.000 0.978 46 Q CA 1.736 57.609 55.803 0.117 0.000 0.844 46 Q CB -0.265 28.517 28.738 0.074 0.000 0.898 46 Q HN 0.729 nan 8.270 nan 0.000 0.426 47 M N 0.104 119.758 119.600 0.089 0.000 2.086 47 M HA -0.177 4.304 4.480 0.002 0.000 0.261 47 M C 2.129 178.475 176.300 0.077 0.000 1.067 47 M CA 1.386 56.725 55.300 0.065 0.000 1.116 47 M CB -0.276 32.347 32.600 0.039 0.000 1.348 47 M HN 0.225 nan 8.290 nan 0.000 0.407 48 L N -0.955 120.323 121.223 0.090 0.000 2.046 48 L HA -0.215 4.126 4.340 0.002 0.000 0.208 48 L C 2.522 179.459 176.870 0.111 0.000 1.077 48 L CA 1.235 56.129 54.840 0.089 0.000 0.747 48 L CB -0.723 41.379 42.059 0.072 0.000 0.896 48 L HN 0.226 nan 8.230 nan 0.000 0.432 49 F N 0.741 120.700 119.950 0.016 0.000 2.102 49 F HA -0.208 4.320 4.527 0.001 0.000 0.298 49 F C 2.206 178.016 175.800 0.016 0.000 1.105 49 F CA 1.498 59.509 58.000 0.018 0.000 1.239 49 F CB -0.206 38.806 39.000 0.020 0.000 0.991 49 F HN -0.139 nan 8.300 nan 0.000 0.474 50 L N 0.185 121.388 121.223 -0.034 0.000 2.046 50 L HA -0.215 4.126 4.340 0.002 0.000 0.208 50 L C 2.547 179.321 176.870 -0.160 0.000 1.077 50 L CA 1.932 56.688 54.840 -0.139 0.000 0.747 50 L CB -0.923 41.139 42.059 0.006 0.000 0.896 50 L HN 0.289 nan 8.230 nan 0.000 0.432 51 E N 0.562 120.712 120.200 -0.083 0.000 2.058 51 E HA -0.271 4.080 4.350 0.002 0.000 0.194 51 E C 2.216 178.756 176.600 -0.100 0.000 0.997 51 E CA 1.371 57.732 56.400 -0.066 0.000 0.801 51 E CB -0.013 29.685 29.700 -0.003 0.000 0.746 51 E HN 0.442 nan 8.360 nan 0.000 0.450 52 A N 1.169 123.912 122.820 -0.127 0.000 1.883 52 A HA -0.258 4.063 4.320 0.002 0.000 0.217 52 A C 2.032 179.496 177.584 -0.199 0.000 1.186 52 A CA 1.808 53.761 52.037 -0.139 0.000 0.624 52 A CB -0.631 18.292 19.000 -0.129 0.000 0.822 52 A HN 0.374 nan 8.150 nan 0.000 0.444 53 E N -0.909 119.082 120.200 -0.348 0.000 2.038 53 E HA -0.161 4.190 4.350 0.002 0.000 0.195 53 E C 0.133 176.634 176.600 -0.165 0.000 1.000 53 E CA 1.085 57.300 56.400 -0.309 0.000 0.803 53 E CB -0.010 29.429 29.700 -0.435 0.000 0.750 53 E HN 0.497 nan 8.360 nan 0.000 0.448 54 N N -1.141 117.473 118.700 -0.143 0.000 2.549 54 N HA 0.090 4.831 4.740 0.002 0.000 0.290 54 N C -2.483 172.979 175.510 -0.080 0.000 1.122 54 N CA -1.636 51.361 53.050 -0.089 0.000 0.885 54 N CB 1.759 40.207 38.487 -0.065 0.000 1.455 54 N HN -0.229 nan 8.380 nan 0.000 0.521 55 P HA 0.128 nan 4.420 nan 0.000 0.241 55 P C 0.287 177.551 177.300 -0.060 0.000 1.191 55 P CA 0.708 63.771 63.100 -0.061 0.000 0.771 55 P CB 0.928 32.596 31.700 -0.054 0.000 0.929 56 E N -0.129 120.040 120.200 -0.053 0.000 2.201 56 E HA 0.104 4.455 4.350 0.002 0.000 0.193 56 E C 0.636 177.207 176.600 -0.048 0.000 0.957 56 E CA 0.515 56.887 56.400 -0.047 0.000 0.858 56 E CB -0.161 29.518 29.700 -0.035 0.000 0.816 56 E HN 0.167 nan 8.360 nan 0.000 0.475 57 K N 1.699 122.071 120.400 -0.046 0.000 2.326 57 K HA 0.057 4.378 4.320 0.002 0.000 0.275 57 K C -0.565 175.985 176.600 -0.083 0.000 1.018 57 K CA -0.373 55.890 56.287 -0.041 0.000 0.962 57 K CB 0.546 33.034 32.500 -0.020 0.000 0.953 57 K HN 0.005 nan 8.250 nan 0.000 0.475 58 D N 1.845 122.178 120.400 -0.111 0.000 2.419 58 D HA 0.066 4.707 4.640 0.002 0.000 0.236 58 D C 0.064 176.136 176.300 -0.380 0.000 1.165 58 D CA 0.455 54.293 54.000 -0.270 0.000 0.882 58 D CB 0.515 41.094 40.800 -0.367 0.000 1.201 58 D HN 0.264 nan 8.370 nan 0.000 0.443 59 I N 1.041 121.333 120.570 -0.463 0.000 2.603 59 I HA 0.279 4.450 4.170 0.002 0.000 0.300 59 I C -0.852 174.920 176.117 -0.575 0.000 1.017 59 I CA -0.886 60.190 61.300 -0.372 0.000 1.098 59 I CB 1.304 39.204 38.000 -0.167 0.000 1.279 59 I HN 0.190 nan 8.210 nan 0.000 0.437 60 Y N 5.373 125.617 120.300 -0.093 0.000 2.364 60 Y HA 0.541 5.091 4.550 0.002 0.000 0.340 60 Y C -0.589 175.180 175.900 -0.219 0.000 0.975 60 Y CA -0.835 57.195 58.100 -0.117 0.000 1.089 60 Y CB 1.714 40.072 38.460 -0.171 0.000 1.192 60 Y HN 0.279 nan 8.280 nan 0.000 0.454 61 L N 4.783 126.040 121.223 0.058 0.000 2.318 61 L HA 0.486 4.827 4.340 0.002 0.000 0.277 61 L C -1.776 175.206 176.870 0.188 0.000 1.008 61 L CA -0.876 53.974 54.840 0.017 0.000 0.846 61 L CB 0.050 42.129 42.059 0.034 0.000 1.220 61 L HN 0.406 nan 8.230 nan 0.000 0.423 62 Y N 6.023 126.214 120.300 -0.182 0.000 2.383 62 Y HA 0.435 4.986 4.550 0.002 0.000 0.344 62 Y C 0.204 176.073 175.900 -0.052 0.000 0.986 62 Y CA -1.142 56.841 58.100 -0.195 0.000 1.175 62 Y CB 0.666 38.803 38.460 -0.539 0.000 1.152 62 Y HN 0.393 nan 8.280 nan 0.000 0.511 63 I N 4.182 124.849 120.570 0.163 0.000 2.362 63 I HA 0.257 4.427 4.170 0.002 0.000 0.289 63 I C -0.118 176.077 176.117 0.129 0.000 0.994 63 I CA -0.545 60.836 61.300 0.135 0.000 1.158 63 I CB 1.280 39.342 38.000 0.103 0.000 1.315 63 I HN 0.435 nan 8.210 nan 0.000 0.451 64 N N 4.686 123.472 118.700 0.144 0.000 2.648 64 N HA 0.359 5.099 4.740 0.002 0.000 0.261 64 N C -1.583 173.991 175.510 0.107 0.000 1.138 64 N CA -0.131 52.993 53.050 0.125 0.000 0.804 64 N CB 1.396 39.972 38.487 0.148 0.000 1.237 64 N HN 0.571 nan 8.380 nan 0.000 0.532 65 S N 2.831 118.584 115.700 0.090 0.000 2.533 65 S HA 0.567 5.038 4.470 0.002 0.000 0.271 65 S C -2.519 172.123 174.600 0.071 0.000 1.143 65 S CA -1.028 57.219 58.200 0.078 0.000 0.891 65 S CB 1.631 64.877 63.200 0.077 0.000 1.105 65 S HN 0.316 nan 8.310 nan 0.000 0.468 66 P HA 0.303 nan 4.420 nan 0.000 0.255 66 P C 0.882 178.217 177.300 0.059 0.000 1.248 66 P CA 0.961 64.102 63.100 0.069 0.000 0.807 66 P CB -0.242 31.500 31.700 0.071 0.000 1.150 67 G N -1.097 107.733 108.800 0.051 0.000 2.512 67 G HA2 0.269 4.230 3.960 0.002 0.000 0.210 67 G HA3 0.269 4.230 3.960 0.002 0.000 0.210 67 G C -0.179 174.746 174.900 0.042 0.000 1.295 67 G CA -0.298 44.825 45.100 0.038 0.000 0.934 67 G HN 0.617 nan 8.290 nan 0.000 0.554 68 G N -2.844 105.975 108.800 0.032 0.000 2.441 68 G HA2 0.522 4.482 3.960 0.002 0.000 0.222 68 G HA3 0.522 4.482 3.960 0.002 0.000 0.222 68 G C -0.441 174.470 174.900 0.018 0.000 1.254 68 G CA 0.623 45.742 45.100 0.033 0.000 0.959 68 G HN 1.906 nan 8.290 nan 0.000 0.474 69 V N 2.312 122.237 119.914 0.018 0.000 2.493 69 V HA 0.137 4.258 4.120 0.002 0.000 0.292 69 V C 1.929 178.016 176.094 -0.013 0.000 1.016 69 V CA 0.417 62.722 62.300 0.007 0.000 1.097 69 V CB 0.597 32.428 31.823 0.013 0.000 0.947 69 V HN 0.575 nan 8.190 nan 0.000 0.479 70 I N 3.936 124.485 120.570 -0.035 0.000 2.179 70 I HA -0.210 3.961 4.170 0.002 0.000 0.242 70 I C 2.649 178.727 176.117 -0.065 0.000 1.088 70 I CA 1.929 63.181 61.300 -0.080 0.000 1.357 70 I CB -0.488 37.445 38.000 -0.113 0.000 1.051 70 I HN 0.922 nan 8.210 nan 0.000 0.409 71 T N -0.368 114.162 114.554 -0.041 0.000 2.759 71 T HA -0.152 4.199 4.350 0.002 0.000 0.269 71 T C 1.998 176.693 174.700 -0.009 0.000 1.042 71 T CA 1.114 63.199 62.100 -0.026 0.000 1.140 71 T CB -0.566 68.292 68.868 -0.018 0.000 0.864 71 T HN 0.359 nan 8.240 nan 0.000 0.455 72 A N 1.881 124.698 122.820 -0.005 0.000 1.902 72 A HA 0.240 4.561 4.320 0.002 0.000 0.217 72 A C 2.763 180.363 177.584 0.026 0.000 1.181 72 A CA 1.688 53.728 52.037 0.005 0.000 0.623 72 A CB -1.608 17.395 19.000 0.006 0.000 0.818 72 A HN 0.628 nan 8.150 nan 0.000 0.443 73 G N -1.092 107.723 108.800 0.026 0.000 2.408 73 G HA2 -0.159 3.802 3.960 0.002 0.000 0.217 73 G HA3 -0.159 3.802 3.960 0.002 0.000 0.217 73 G C 1.410 176.377 174.900 0.111 0.000 1.150 73 G CA 1.187 46.325 45.100 0.064 0.000 0.776 73 G HN 0.339 nan 8.290 nan 0.000 0.542 74 M N 2.060 121.697 119.600 0.062 0.000 2.374 74 M HA -0.020 4.461 4.480 0.002 0.000 0.264 74 M C 2.829 179.224 176.300 0.157 0.000 1.067 74 M CA 1.295 56.666 55.300 0.119 0.000 1.103 74 M CB -0.887 31.726 32.600 0.021 0.000 1.402 74 M HN 0.430 nan 8.290 nan 0.000 0.444 75 S N 0.392 116.146 115.700 0.090 0.000 2.383 75 S HA -0.070 4.401 4.470 0.002 0.000 0.227 75 S C 1.959 176.607 174.600 0.080 0.000 1.026 75 S CA 0.869 59.107 58.200 0.065 0.000 0.981 75 S CB -0.707 62.506 63.200 0.023 0.000 0.818 75 S HN 0.490 nan 8.310 nan 0.000 0.472 76 I N 0.101 120.733 120.570 0.102 0.000 2.202 76 I HA -0.091 4.080 4.170 0.002 0.000 0.242 76 I C 2.544 178.737 176.117 0.127 0.000 1.091 76 I CA 1.652 63.011 61.300 0.098 0.000 1.368 76 I CB -0.570 37.491 38.000 0.102 0.000 1.058 76 I HN 0.285 nan 8.210 nan 0.000 0.410 77 Y N 2.208 122.564 120.300 0.092 0.000 2.081 77 Y HA -0.350 4.201 4.550 0.002 0.000 0.280 77 Y C 2.203 178.162 175.900 0.099 0.000 1.163 77 Y CA 2.016 60.184 58.100 0.114 0.000 1.135 77 Y CB -0.327 38.279 38.460 0.243 0.000 0.970 77 Y HN 0.179 nan 8.280 nan 0.000 0.498 78 D N -0.956 119.541 120.400 0.163 0.000 2.178 78 D HA -0.133 4.507 4.640 0.002 0.000 0.201 78 D C 2.113 178.429 176.300 0.027 0.000 0.980 78 D CA 1.773 55.819 54.000 0.077 0.000 0.842 78 D CB -0.333 40.554 40.800 0.144 0.000 0.948 78 D HN 0.412 nan 8.370 nan 0.000 0.472 79 T N 0.559 115.126 114.554 0.022 0.000 2.777 79 T HA -0.075 4.276 4.350 0.002 0.000 0.266 79 T C 2.144 176.865 174.700 0.035 0.000 1.040 79 T CA 0.770 62.890 62.100 0.034 0.000 1.141 79 T CB -0.082 68.796 68.868 0.016 0.000 0.868 79 T HN 0.131 nan 8.240 nan 0.000 0.444 80 M N 0.965 120.538 119.600 -0.045 0.000 2.080 80 M HA -0.152 4.329 4.480 0.002 0.000 0.260 80 M C 2.560 178.791 176.300 -0.114 0.000 1.068 80 M CA 1.451 56.695 55.300 -0.093 0.000 1.109 80 M CB -0.356 32.151 32.600 -0.156 0.000 1.342 80 M HN 0.093 nan 8.290 nan 0.000 0.405 81 Q N -0.728 118.959 119.800 -0.188 0.000 2.172 81 Q HA -0.073 4.268 4.340 0.002 0.000 0.200 81 Q C 1.906 177.885 176.000 -0.035 0.000 0.964 81 Q CA 1.384 57.097 55.803 -0.151 0.000 0.855 81 Q CB -0.688 27.912 28.738 -0.230 0.000 0.918 81 Q HN 0.552 nan 8.270 nan 0.000 0.444 82 F N 2.220 122.112 119.950 -0.097 0.000 2.128 82 F HA -0.020 4.508 4.527 0.002 0.000 0.295 82 F C 1.241 177.009 175.800 -0.054 0.000 1.100 82 F CA 0.155 58.121 58.000 -0.058 0.000 1.260 82 F CB 0.050 39.027 39.000 -0.038 0.000 1.009 82 F HN -0.006 nan 8.300 nan 0.000 0.476 83 I N -0.125 120.522 120.570 0.128 0.000 2.836 83 I HA 0.015 4.186 4.170 0.002 0.000 0.285 83 I C 1.448 177.500 176.117 -0.109 0.000 1.174 83 I CA -0.330 60.988 61.300 0.030 0.000 1.405 83 I CB 0.745 38.797 38.000 0.087 0.000 1.385 83 I HN 0.155 nan 8.210 nan 0.000 0.594 84 K N 3.371 123.699 120.400 -0.120 0.000 2.062 84 K HA 0.125 4.446 4.320 0.002 0.000 0.205 84 K C -1.430 175.114 176.600 -0.094 0.000 1.051 84 K CA 0.248 56.462 56.287 -0.122 0.000 0.941 84 K CB -1.002 31.432 32.500 -0.111 0.000 0.719 84 K HN 0.582 nan 8.250 nan 0.000 0.440 85 P HA -0.015 nan 4.420 nan 0.000 0.266 85 P C -1.086 176.153 177.300 -0.101 0.000 1.195 85 P CA 0.134 63.179 63.100 -0.091 0.000 0.768 85 P CB 0.416 32.060 31.700 -0.093 0.000 0.838 86 D N 1.009 121.344 120.400 -0.109 0.000 2.455 86 D HA 0.068 4.709 4.640 0.002 0.000 0.241 86 D C -0.225 175.984 176.300 -0.152 0.000 1.138 86 D CA 0.327 54.259 54.000 -0.112 0.000 0.877 86 D CB 0.378 41.119 40.800 -0.099 0.000 1.187 86 D HN -0.051 nan 8.370 nan 0.000 0.451 87 V N 2.474 122.313 119.914 -0.126 0.000 2.304 87 V HA 0.131 4.252 4.120 0.002 0.000 0.269 87 V C 0.525 176.561 176.094 -0.097 0.000 1.036 87 V CA -0.579 61.641 62.300 -0.132 0.000 0.840 87 V CB 1.157 32.923 31.823 -0.094 0.000 1.036 87 V HN 0.451 nan 8.190 nan 0.000 0.466 88 S N 4.484 120.109 115.700 -0.125 0.000 2.523 88 S HA 0.506 4.977 4.470 0.002 0.000 0.275 88 S C 0.326 175.029 174.600 0.172 0.000 1.281 88 S CA -0.359 57.875 58.200 0.057 0.000 1.050 88 S CB 0.574 63.871 63.200 0.162 0.000 0.937 88 S HN 0.936 nan 8.310 nan 0.000 0.492 89 T N 2.674 117.342 114.554 0.190 0.000 2.856 89 T HA 0.736 5.087 4.350 0.002 0.000 0.283 89 T C -0.707 174.155 174.700 0.270 0.000 1.008 89 T CA -0.759 61.456 62.100 0.190 0.000 0.997 89 T CB 0.864 69.778 68.868 0.077 0.000 0.992 89 T HN 0.360 nan 8.240 nan 0.000 0.454 90 I N 2.030 122.744 120.570 0.239 0.000 2.478 90 I HA 0.367 4.538 4.170 0.002 0.000 0.287 90 I C -0.049 176.108 176.117 0.067 0.000 1.042 90 I CA -0.697 60.687 61.300 0.141 0.000 1.067 90 I CB 1.757 39.700 38.000 -0.094 0.000 1.233 90 I HN 0.945 nan 8.210 nan 0.000 0.431 91 C N 8.369 127.709 119.300 0.067 0.000 2.373 91 C HA 0.673 5.134 4.460 0.002 0.000 0.354 91 C C -0.043 174.964 174.990 0.028 0.000 1.249 91 C CA -0.573 58.478 59.018 0.054 0.000 1.784 91 C CB -1.150 26.627 27.740 0.061 0.000 2.408 91 C HN 0.718 nan 8.230 nan 0.000 0.542 92 M N 6.841 126.461 119.600 0.033 0.000 2.181 92 M HA 0.490 4.971 4.480 0.002 0.000 0.323 92 M C 1.069 177.404 176.300 0.059 0.000 1.004 92 M CA 0.403 55.721 55.300 0.030 0.000 0.941 92 M CB 1.508 34.126 32.600 0.029 0.000 1.579 92 M HN 0.983 nan 8.290 nan 0.000 0.427 93 G N 3.058 111.889 108.800 0.051 0.000 5.452 93 G HA2 -0.270 3.691 3.960 0.002 0.000 0.310 93 G HA3 -0.270 3.691 3.960 0.002 0.000 0.310 93 G C -0.175 174.764 174.900 0.066 0.000 1.392 93 G CA 0.651 45.785 45.100 0.058 0.000 0.942 93 G HN 0.890 nan 8.290 nan 0.000 0.776 94 Q N -0.908 118.937 119.800 0.075 0.000 2.391 94 Q HA 0.743 5.084 4.340 0.002 0.000 0.279 94 Q C -0.997 175.049 176.000 0.078 0.000 1.028 94 Q CA -0.376 55.477 55.803 0.083 0.000 0.836 94 Q CB 2.034 30.829 28.738 0.096 0.000 1.414 94 Q HN 1.856 nan 8.270 nan 0.000 0.397 95 A N 1.367 124.228 122.820 0.070 0.000 2.466 95 A HA 0.834 5.155 4.320 0.002 0.000 0.291 95 A C -0.975 176.632 177.584 0.038 0.000 1.234 95 A CA -0.090 51.981 52.037 0.057 0.000 0.752 95 A CB 0.934 19.965 19.000 0.052 0.000 1.153 95 A HN 0.892 nan 8.150 nan 0.000 0.458 96 A N 1.962 124.802 122.820 0.033 0.000 2.355 96 A HA 0.897 5.218 4.320 0.002 0.000 0.324 96 A C 0.811 178.370 177.584 -0.043 0.000 1.117 96 A CA 0.341 52.375 52.037 -0.006 0.000 0.785 96 A CB 0.515 19.532 19.000 0.029 0.000 1.254 96 A HN 2.010 nan 8.150 nan 0.000 0.453 97 S N -0.322 115.285 115.700 -0.154 0.000 4.059 97 S HA -0.329 4.142 4.470 0.002 0.000 0.624 97 S C 1.448 175.983 174.600 -0.108 0.000 2.019 97 S CA 1.756 59.792 58.200 -0.273 0.000 4.197 97 S CB -1.293 61.784 63.200 -0.205 0.000 0.215 97 S HN 1.875 nan 8.310 nan 0.000 0.609 98 M N 2.873 122.433 119.600 -0.067 0.000 2.267 98 M HA 0.050 4.531 4.480 0.002 0.000 0.263 98 M C 1.829 178.186 176.300 0.096 0.000 1.063 98 M CA 2.634 57.944 55.300 0.016 0.000 1.090 98 M CB -1.270 31.326 32.600 -0.007 0.000 1.392 98 M HN 0.614 nan 8.290 nan 0.000 0.422 99 G N -0.704 108.130 108.800 0.056 0.000 2.421 99 G HA2 -0.118 3.843 3.960 0.002 0.000 0.216 99 G HA3 -0.118 3.843 3.960 0.002 0.000 0.216 99 G C 1.557 176.496 174.900 0.065 0.000 1.171 99 G CA 0.982 46.123 45.100 0.067 0.000 0.775 99 G HN 0.675 nan 8.290 nan 0.000 0.543 100 A N 0.169 123.015 122.820 0.044 0.000 1.930 100 A HA 0.112 4.433 4.320 0.002 0.000 0.217 100 A C 2.151 179.764 177.584 0.049 0.000 1.175 100 A CA 1.464 53.519 52.037 0.030 0.000 0.627 100 A CB -0.499 18.496 19.000 -0.007 0.000 0.815 100 A HN 0.394 nan 8.150 nan 0.000 0.443 101 F N 0.598 120.512 119.950 -0.060 0.000 2.102 101 F HA -0.121 4.407 4.527 0.002 0.000 0.298 101 F C 1.848 177.622 175.800 -0.042 0.000 1.105 101 F CA 1.736 59.697 58.000 -0.066 0.000 1.239 101 F CB -0.192 38.751 39.000 -0.095 0.000 0.991 101 F HN 0.133 nan 8.300 nan 0.000 0.474 102 L N -0.447 120.824 121.223 0.080 0.000 2.141 102 L HA -0.160 4.181 4.340 0.002 0.000 0.209 102 L C 2.338 179.170 176.870 -0.065 0.000 1.094 102 L CA 0.542 55.394 54.840 0.020 0.000 0.763 102 L CB -0.721 41.412 42.059 0.123 0.000 0.908 102 L HN 0.283 nan 8.230 nan 0.000 0.437 103 L N 0.206 121.406 121.223 -0.039 0.000 2.017 103 L HA -0.204 4.137 4.340 0.002 0.000 0.208 103 L C 2.700 179.510 176.870 -0.099 0.000 1.073 103 L CA 2.546 57.366 54.840 -0.034 0.000 0.745 103 L CB -0.808 41.253 42.059 0.003 0.000 0.894 103 L HN 0.398 nan 8.230 nan 0.000 0.432 104 T N -3.114 111.341 114.554 -0.165 0.000 3.072 104 T HA 0.050 4.400 4.350 0.002 0.000 0.266 104 T C 1.619 176.096 174.700 -0.371 0.000 1.127 104 T CA 0.654 62.637 62.100 -0.195 0.000 1.107 104 T CB -0.538 68.236 68.868 -0.157 0.000 0.910 104 T HN 0.370 nan 8.240 nan 0.000 0.513 105 A N 1.011 123.525 122.820 -0.511 0.000 2.208 105 A HA 0.572 4.893 4.320 0.002 0.000 0.209 105 A C 1.506 178.894 177.584 -0.326 0.000 1.161 105 A CA 0.171 51.783 52.037 -0.709 0.000 0.782 105 A CB -0.931 17.809 19.000 -0.434 0.000 0.816 105 A HN 0.665 nan 8.150 nan 0.000 0.477 106 G N -0.671 108.018 108.800 -0.185 0.000 2.664 106 G HA2 0.445 4.406 3.960 0.002 0.000 0.242 106 G HA3 0.445 4.406 3.960 0.002 0.000 0.242 106 G C 0.460 175.322 174.900 -0.063 0.000 1.225 106 G CA 0.051 45.093 45.100 -0.097 0.000 0.849 106 G HN 0.859 nan 8.290 nan 0.000 0.581 107 A N 0.636 123.424 122.820 -0.054 0.000 2.567 107 A HA 0.353 4.674 4.320 0.002 0.000 0.240 107 A C 0.885 178.443 177.584 -0.044 0.000 1.053 107 A CA 0.078 52.091 52.037 -0.041 0.000 0.755 107 A CB 0.086 19.055 19.000 -0.052 0.000 0.978 107 A HN 0.703 nan 8.150 nan 0.000 0.507 108 K N 1.893 122.277 120.400 -0.027 0.000 2.511 108 K HA 0.298 4.619 4.320 0.002 0.000 0.280 108 K C 1.320 177.880 176.600 -0.067 0.000 1.008 108 K CA 1.665 57.928 56.287 -0.041 0.000 1.050 108 K CB -0.312 32.170 32.500 -0.029 0.000 0.889 108 K HN 1.805 nan 8.250 nan 0.000 0.484 109 G N 3.857 112.593 108.800 -0.106 0.000 2.225 109 G HA2 -0.299 3.662 3.960 0.002 0.000 0.254 109 G HA3 -0.299 3.662 3.960 0.002 0.000 0.254 109 G C 0.290 175.062 174.900 -0.213 0.000 0.988 109 G CA 0.563 45.585 45.100 -0.129 0.000 0.625 109 G HN 0.599 nan 8.290 nan 0.000 0.527 110 K N 0.116 120.388 120.400 -0.212 0.000 2.646 110 K HA 0.278 4.599 4.320 0.002 0.000 0.206 110 K C 0.427 176.847 176.600 -0.299 0.000 1.069 110 K CA -0.377 55.791 56.287 -0.199 0.000 1.067 110 K CB 0.775 33.300 32.500 0.042 0.000 0.807 110 K HN 0.256 nan 8.250 nan 0.000 0.482 111 R N 0.676 120.881 120.500 -0.491 0.000 2.295 111 R HA 0.423 4.764 4.340 0.002 0.000 0.324 111 R C -0.935 175.063 176.300 -0.503 0.000 0.968 111 R CA -0.441 55.474 56.100 -0.308 0.000 0.837 111 R CB 0.783 30.985 30.300 -0.162 0.000 1.133 111 R HN -0.085 nan 8.270 nan 0.000 0.450 112 F N 0.812 120.778 119.950 0.028 0.000 2.546 112 F HA 0.456 4.984 4.527 0.002 0.000 0.320 112 F C -0.045 175.758 175.800 0.005 0.000 1.076 112 F CA -0.869 57.140 58.000 0.016 0.000 0.928 112 F CB 1.702 40.708 39.000 0.010 0.000 1.189 112 F HN 0.333 nan 8.300 nan 0.000 0.465 113 C N 3.250 122.665 119.300 0.192 0.000 2.382 113 C HA 0.600 5.061 4.460 0.002 0.000 0.327 113 C C 0.176 175.227 174.990 0.100 0.000 1.250 113 C CA -1.005 58.082 59.018 0.114 0.000 1.707 113 C CB 0.810 28.597 27.740 0.080 0.000 2.272 113 C HN 0.626 nan 8.230 nan 0.000 0.506 114 L N 4.927 126.183 121.223 0.055 0.000 2.467 114 L HA 0.178 4.519 4.340 0.002 0.000 0.270 114 L C -1.214 175.685 176.870 0.048 0.000 1.205 114 L CA -0.928 53.932 54.840 0.034 0.000 0.828 114 L CB 0.671 42.732 42.059 0.003 0.000 1.101 114 L HN 0.483 nan 8.230 nan 0.000 0.479 115 P HA -0.133 nan 4.420 nan 0.000 0.216 115 P C 0.157 177.483 177.300 0.044 0.000 1.150 115 P CA 1.505 64.636 63.100 0.052 0.000 0.843 115 P CB 0.162 31.902 31.700 0.067 0.000 0.787 116 N N -1.980 116.744 118.700 0.041 0.000 2.235 116 N HA 0.059 4.800 4.740 0.002 0.000 0.231 116 N C -0.132 175.400 175.510 0.036 0.000 1.177 116 N CA -0.191 52.880 53.050 0.035 0.000 0.874 116 N CB 0.153 38.658 38.487 0.030 0.000 1.097 116 N HN 0.085 nan 8.380 nan 0.000 0.518 117 S N 1.007 116.732 115.700 0.041 0.000 2.614 117 S HA 0.410 4.881 4.470 0.002 0.000 0.265 117 S C 0.275 174.910 174.600 0.057 0.000 1.303 117 S CA -0.715 57.514 58.200 0.048 0.000 1.000 117 S CB 1.174 64.403 63.200 0.048 0.000 0.935 117 S HN 0.406 nan 8.310 nan 0.000 0.551 118 R N -0.670 119.873 120.500 0.072 0.000 2.836 118 R HA 0.825 5.166 4.340 0.002 0.000 0.269 118 R C -1.919 174.443 176.300 0.103 0.000 1.010 118 R CA -1.094 55.063 56.100 0.093 0.000 0.930 118 R CB 1.344 31.715 30.300 0.117 0.000 1.218 118 R HN 0.471 nan 8.270 nan 0.000 0.473 119 V N 1.841 121.816 119.914 0.103 0.000 2.823 119 V HA 0.574 4.695 4.120 0.002 0.000 0.312 119 V C -0.471 175.642 176.094 0.032 0.000 1.072 119 V CA -0.905 61.429 62.300 0.057 0.000 0.937 119 V CB 1.901 33.734 31.823 0.017 0.000 1.013 119 V HN 0.809 nan 8.190 nan 0.000 0.430 120 M N 5.470 125.033 119.600 -0.062 0.000 2.393 120 M HA 0.704 5.185 4.480 0.002 0.000 0.299 120 M C -1.693 174.477 176.300 -0.217 0.000 1.103 120 M CA -0.613 54.534 55.300 -0.255 0.000 0.910 120 M CB 2.049 34.377 32.600 -0.453 0.000 1.659 120 M HN 0.804 nan 8.290 nan 0.000 0.445 121 I N 0.793 121.220 120.570 -0.238 0.000 2.785 121 I HA 0.832 5.003 4.170 0.002 0.000 0.302 121 I C -1.298 174.735 176.117 -0.140 0.000 1.069 121 I CA -0.587 60.590 61.300 -0.206 0.000 1.045 121 I CB 2.243 40.159 38.000 -0.140 0.000 1.236 121 I HN 0.963 nan 8.210 nan 0.000 0.429 122 H N 1.671 120.686 119.070 -0.093 0.000 2.863 122 H HA 0.433 4.990 4.556 0.001 0.000 0.274 122 H C -1.701 173.595 175.328 -0.053 0.000 1.457 122 H CA -1.004 54.996 56.048 -0.080 0.000 1.151 122 H CB 0.492 30.195 29.762 -0.098 0.000 1.844 122 H HN 0.759 nan 8.280 nan 0.000 0.562 123 Q N -0.059 119.903 119.800 0.270 0.000 2.212 123 Q HA 0.628 4.969 4.340 0.002 0.000 0.238 123 Q C -2.564 173.563 176.000 0.211 0.000 0.955 123 Q CA -2.108 53.782 55.803 0.145 0.000 0.906 123 Q CB 1.028 29.808 28.738 0.070 0.000 1.215 123 Q HN 0.398 nan 8.270 nan 0.000 0.478 124 P HA 0.043 nan 4.420 nan 0.000 0.267 124 P C -1.130 176.205 177.300 0.058 0.000 1.200 124 P CA 0.173 63.308 63.100 0.058 0.000 0.772 124 P CB 0.413 32.112 31.700 -0.002 0.000 0.855 125 L N 1.549 122.804 121.223 0.054 0.000 2.346 125 L HA 0.858 5.199 4.340 0.002 0.000 0.274 125 L C 0.845 177.730 176.870 0.024 0.000 1.007 125 L CA -0.113 54.739 54.840 0.021 0.000 0.818 125 L CB 2.126 44.187 42.059 0.002 0.000 1.284 125 L HN 0.540 nan 8.230 nan 0.000 0.424 126 G N 0.255 109.069 108.800 0.022 0.000 2.634 126 G HA2 0.752 4.713 3.960 0.002 0.000 0.309 126 G HA3 0.752 4.713 3.960 0.002 0.000 0.309 126 G C -1.413 173.510 174.900 0.038 0.000 1.299 126 G CA -0.228 44.894 45.100 0.036 0.000 0.798 126 G HN 0.854 nan 8.290 nan 0.000 0.490 127 G N -1.672 107.163 108.800 0.058 0.000 2.476 127 G HA2 0.589 4.550 3.960 0.002 0.000 0.309 127 G HA3 0.589 4.550 3.960 0.002 0.000 0.309 127 G C -2.255 172.702 174.900 0.096 0.000 1.575 127 G CA -0.370 44.764 45.100 0.056 0.000 0.913 127 G HN 1.205 nan 8.290 nan 0.000 0.623 128 Y N 0.830 121.094 120.300 -0.061 0.000 2.581 128 Y HA 0.813 5.363 4.550 0.001 0.000 0.345 128 Y C -0.613 175.236 175.900 -0.086 0.000 1.036 128 Y CA -0.883 57.146 58.100 -0.119 0.000 1.042 128 Y CB 2.611 40.961 38.460 -0.184 0.000 1.289 128 Y HN 0.693 nan 8.280 nan 0.000 0.471 129 Q N 2.923 122.181 119.800 -0.903 0.000 2.289 129 Q HA 0.651 4.992 4.340 0.002 0.000 0.270 129 Q C -0.977 174.599 176.000 -0.706 0.000 1.038 129 Q CA -0.119 55.361 55.803 -0.538 0.000 0.812 129 Q CB 2.161 30.693 28.738 -0.343 0.000 1.300 129 Q HN 1.146 nan 8.270 nan 0.000 0.427 130 G N 2.011 110.666 108.800 -0.243 0.000 2.373 130 G HA2 -0.043 3.918 3.960 0.002 0.000 0.250 130 G HA3 -0.043 3.918 3.960 0.002 0.000 0.250 130 G C -1.435 173.506 174.900 0.068 0.000 1.304 130 G CA -0.922 44.130 45.100 -0.079 0.000 0.948 130 G HN 0.560 nan 8.290 nan 0.000 0.474 131 Q N 0.114 119.982 119.800 0.115 0.000 2.392 131 Q HA 0.454 4.794 4.340 0.002 0.000 0.262 131 Q C 1.683 177.752 176.000 0.115 0.000 1.003 131 Q CA 0.206 56.066 55.803 0.094 0.000 0.888 131 Q CB 1.439 30.226 28.738 0.081 0.000 1.260 131 Q HN 0.960 nan 8.270 nan 0.000 0.435 132 A N 2.412 125.276 122.820 0.074 0.000 1.917 132 A HA -0.224 4.097 4.320 0.002 0.000 0.219 132 A C 2.044 179.663 177.584 0.059 0.000 1.182 132 A CA 2.350 54.425 52.037 0.064 0.000 0.633 132 A CB -0.798 18.226 19.000 0.040 0.000 0.819 132 A HN 0.853 nan 8.150 nan 0.000 0.448 133 T N 0.198 114.783 114.554 0.051 0.000 2.720 133 T HA -0.142 4.208 4.350 0.002 0.000 0.268 133 T C 1.470 176.191 174.700 0.035 0.000 1.037 133 T CA 1.632 63.753 62.100 0.035 0.000 1.144 133 T CB -0.409 68.477 68.868 0.031 0.000 0.864 133 T HN 0.513 nan 8.240 nan 0.000 0.444 134 D N 0.675 121.119 120.400 0.073 0.000 2.183 134 D HA 0.071 4.712 4.640 0.002 0.000 0.203 134 D C 2.105 178.382 176.300 -0.040 0.000 0.969 134 D CA 0.519 54.553 54.000 0.056 0.000 0.842 134 D CB -0.268 40.645 40.800 0.189 0.000 0.957 134 D HN 0.367 nan 8.370 nan 0.000 0.484 135 I N 1.178 121.798 120.570 0.083 0.000 2.208 135 I HA -0.219 3.952 4.170 0.002 0.000 0.245 135 I C 2.505 178.634 176.117 0.019 0.000 1.097 135 I CA 0.996 62.350 61.300 0.091 0.000 1.363 135 I CB -0.105 37.984 38.000 0.149 0.000 1.051 135 I HN -0.050 nan 8.210 nan 0.000 0.413 136 E N 1.649 121.856 120.200 0.011 0.000 2.077 136 E HA -0.208 4.143 4.350 0.002 0.000 0.193 136 E C 2.238 178.811 176.600 -0.045 0.000 0.989 136 E CA 1.492 57.886 56.400 -0.009 0.000 0.800 136 E CB -0.148 29.549 29.700 -0.005 0.000 0.746 136 E HN 0.492 nan 8.360 nan 0.000 0.452 137 I N 0.651 121.176 120.570 -0.076 0.000 2.163 137 I HA -0.303 3.868 4.170 0.002 0.000 0.243 137 I C 2.584 178.558 176.117 -0.238 0.000 1.085 137 I CA 1.368 62.573 61.300 -0.158 0.000 1.347 137 I CB -0.418 37.463 38.000 -0.199 0.000 1.044 137 I HN 0.212 nan 8.210 nan 0.000 0.408 138 H N 0.062 118.979 119.070 -0.255 0.000 2.436 138 H HA 0.057 4.613 4.556 0.001 0.000 0.294 138 H C 2.335 177.588 175.328 -0.125 0.000 1.048 138 H CA 1.211 57.112 56.048 -0.246 0.000 1.353 138 H CB 0.114 29.598 29.762 -0.464 0.000 1.414 138 H HN 0.354 nan 8.280 nan 0.000 0.536 139 A N 1.404 124.231 122.820 0.013 0.000 1.902 139 A HA -0.175 4.146 4.320 0.002 0.000 0.217 139 A C 2.432 180.007 177.584 -0.016 0.000 1.181 139 A CA 1.340 53.383 52.037 0.011 0.000 0.623 139 A CB -0.496 18.514 19.000 0.017 0.000 0.818 139 A HN 0.254 nan 8.150 nan 0.000 0.443 140 R N -0.491 119.986 120.500 -0.039 0.000 2.081 140 R HA -0.207 4.134 4.340 0.002 0.000 0.235 140 R C 2.152 178.419 176.300 -0.056 0.000 1.131 140 R CA 1.886 57.958 56.100 -0.046 0.000 0.960 140 R CB -0.189 30.077 30.300 -0.057 0.000 0.856 140 R HN 0.557 nan 8.270 nan 0.000 0.436 141 E N 0.832 120.982 120.200 -0.082 0.000 2.047 141 E HA -0.175 4.176 4.350 0.002 0.000 0.191 141 E C 1.791 178.360 176.600 -0.051 0.000 0.987 141 E CA 1.369 57.718 56.400 -0.086 0.000 0.799 141 E CB -0.310 29.305 29.700 -0.140 0.000 0.752 141 E HN 0.457 nan 8.360 nan 0.000 0.449 142 I N -0.121 120.432 120.570 -0.028 0.000 2.493 142 I HA -0.196 3.975 4.170 0.002 0.000 0.254 142 I C 1.819 177.924 176.117 -0.020 0.000 1.160 142 I CA 0.713 62.005 61.300 -0.014 0.000 1.445 142 I CB 0.071 38.077 38.000 0.010 0.000 1.086 142 I HN 0.194 nan 8.210 nan 0.000 0.433 143 L N 0.386 121.597 121.223 -0.020 0.000 2.093 143 L HA -0.209 4.132 4.340 0.002 0.000 0.208 143 L C 2.493 179.348 176.870 -0.026 0.000 1.085 143 L CA 1.323 56.152 54.840 -0.019 0.000 0.755 143 L CB -0.525 41.525 42.059 -0.015 0.000 0.904 143 L HN 0.142 nan 8.230 nan 0.000 0.435 144 K N -0.422 119.958 120.400 -0.033 0.000 2.057 144 K HA -0.123 4.198 4.320 0.002 0.000 0.206 144 K C 2.052 178.626 176.600 -0.044 0.000 1.050 144 K CA 1.088 57.353 56.287 -0.036 0.000 0.935 144 K CB -0.196 32.280 32.500 -0.041 0.000 0.715 144 K HN 0.084 nan 8.250 nan 0.000 0.439 145 V N 2.060 121.944 119.914 -0.051 0.000 2.287 145 V HA -0.295 3.826 4.120 0.002 0.000 0.248 145 V C 2.392 178.440 176.094 -0.078 0.000 1.053 145 V CA 1.806 64.064 62.300 -0.070 0.000 1.027 145 V CB -0.429 31.353 31.823 -0.068 0.000 0.646 145 V HN 0.355 nan 8.190 nan 0.000 0.447 146 K N 0.223 120.591 120.400 -0.054 0.000 2.032 146 K HA -0.186 4.135 4.320 0.002 0.000 0.209 146 K C 2.163 178.739 176.600 -0.039 0.000 1.048 146 K CA 1.867 58.127 56.287 -0.045 0.000 0.927 146 K CB -0.678 31.809 32.500 -0.021 0.000 0.712 146 K HN 0.490 nan 8.250 nan 0.000 0.441 147 G N 1.026 109.808 108.800 -0.030 0.000 2.418 147 G HA2 -0.300 3.661 3.960 0.002 0.000 0.217 147 G HA3 -0.300 3.661 3.960 0.002 0.000 0.217 147 G C 1.603 176.490 174.900 -0.022 0.000 1.158 147 G CA 0.982 46.070 45.100 -0.019 0.000 0.771 147 G HN 0.275 nan 8.290 nan 0.000 0.545 148 R N -0.012 120.464 120.500 -0.040 0.000 2.081 148 R HA 0.038 4.379 4.340 0.002 0.000 0.235 148 R C 2.546 178.812 176.300 -0.056 0.000 1.131 148 R CA 1.328 57.402 56.100 -0.043 0.000 0.960 148 R CB -0.513 29.750 30.300 -0.062 0.000 0.856 148 R HN 0.254 nan 8.270 nan 0.000 0.436 149 M N 0.786 120.315 119.600 -0.118 0.000 2.117 149 M HA -0.093 4.388 4.480 0.002 0.000 0.262 149 M C 1.562 177.871 176.300 0.015 0.000 1.065 149 M CA 1.499 56.695 55.300 -0.173 0.000 1.114 149 M CB -1.265 31.169 32.600 -0.278 0.000 1.361 149 M HN 0.139 nan 8.290 nan 0.000 0.408 150 N N 0.621 119.328 118.700 0.012 0.000 2.142 150 N HA -0.120 4.621 4.740 0.002 0.000 0.186 150 N C 1.664 177.216 175.510 0.069 0.000 1.023 150 N CA 1.132 54.213 53.050 0.052 0.000 0.852 150 N CB -0.290 38.215 38.487 0.030 0.000 0.998 150 N HN 0.491 nan 8.380 nan 0.000 0.424 151 E N 0.636 120.865 120.200 0.048 0.000 2.058 151 E HA -0.123 4.228 4.350 0.002 0.000 0.194 151 E C 1.972 178.620 176.600 0.080 0.000 0.997 151 E CA 0.771 57.199 56.400 0.048 0.000 0.801 151 E CB -0.151 29.567 29.700 0.030 0.000 0.746 151 E HN 0.303 nan 8.360 nan 0.000 0.450 152 L N 0.186 121.489 121.223 0.133 0.000 2.156 152 L HA -0.145 4.196 4.340 0.002 0.000 0.208 152 L C 2.531 179.564 176.870 0.271 0.000 1.095 152 L CA 0.432 55.405 54.840 0.222 0.000 0.770 152 L CB -0.257 41.981 42.059 0.298 0.000 0.914 152 L HN 0.234 nan 8.230 nan 0.000 0.439 153 M N -0.277 119.480 119.600 0.261 0.000 2.086 153 M HA -0.173 4.308 4.480 0.002 0.000 0.261 153 M C 2.635 179.012 176.300 0.129 0.000 1.067 153 M CA 2.009 57.430 55.300 0.201 0.000 1.116 153 M CB -1.221 31.502 32.600 0.205 0.000 1.348 153 M HN 0.290 nan 8.290 nan 0.000 0.407 154 A N 0.257 123.130 122.820 0.088 0.000 1.883 154 A HA -0.198 4.123 4.320 0.002 0.000 0.217 154 A C 2.236 179.820 177.584 -0.000 0.000 1.186 154 A CA 1.662 53.717 52.037 0.029 0.000 0.624 154 A CB -1.043 17.968 19.000 0.018 0.000 0.822 154 A HN 0.434 nan 8.150 nan 0.000 0.444 155 L N -0.839 120.380 121.223 -0.006 0.000 2.012 155 L HA -0.202 4.139 4.340 0.002 0.000 0.210 155 L C 2.369 179.149 176.870 -0.150 0.000 1.073 155 L CA 2.329 57.111 54.840 -0.097 0.000 0.748 155 L CB -0.689 41.282 42.059 -0.146 0.000 0.891 155 L HN 0.538 nan 8.230 nan 0.000 0.431 156 H N -1.527 117.535 119.070 -0.014 0.000 2.436 156 H HA 0.010 4.566 4.556 0.001 0.000 0.294 156 H C 2.049 177.351 175.328 -0.044 0.000 1.048 156 H CA 1.759 57.785 56.048 -0.036 0.000 1.353 156 H CB -0.118 29.603 29.762 -0.068 0.000 1.414 156 H HN 0.549 nan 8.280 nan 0.000 0.536 157 T N -3.374 111.218 114.554 0.063 0.000 3.009 157 T HA 0.189 4.540 4.350 0.002 0.000 0.258 157 T C 1.860 176.516 174.700 -0.074 0.000 1.063 157 T CA 1.012 63.108 62.100 -0.007 0.000 1.139 157 T CB 0.202 69.052 68.868 -0.030 0.000 0.890 157 T HN 0.434 nan 8.240 nan 0.000 0.471 158 G N 0.916 109.673 108.800 -0.072 0.000 2.175 158 G HA2 -0.206 3.755 3.960 0.002 0.000 0.244 158 G HA3 -0.206 3.755 3.960 0.002 0.000 0.244 158 G C 0.044 174.877 174.900 -0.112 0.000 0.982 158 G CA -0.040 45.008 45.100 -0.085 0.000 0.641 158 G HN 0.643 nan 8.290 nan 0.000 0.527 159 Q N 1.089 120.794 119.800 -0.158 0.000 2.417 159 Q HA 0.480 4.821 4.340 0.002 0.000 0.241 159 Q C 1.081 177.028 176.000 -0.089 0.000 1.008 159 Q CA 0.540 56.235 55.803 -0.181 0.000 0.901 159 Q CB 1.195 29.748 28.738 -0.309 0.000 1.259 159 Q HN 0.854 nan 8.270 nan 0.000 0.489 160 S N 0.323 115.983 115.700 -0.067 0.000 2.585 160 S HA 0.035 4.506 4.470 0.002 0.000 0.273 160 S C 1.089 175.682 174.600 -0.011 0.000 1.339 160 S CA -0.659 57.522 58.200 -0.032 0.000 1.028 160 S CB 0.556 63.742 63.200 -0.023 0.000 0.906 160 S HN 0.597 nan 8.310 nan 0.000 0.528 161 L N 1.442 122.664 121.223 -0.001 0.000 2.042 161 L HA -0.088 4.253 4.340 0.002 0.000 0.210 161 L C 2.526 179.408 176.870 0.021 0.000 1.076 161 L CA 2.356 57.204 54.840 0.014 0.000 0.749 161 L CB -1.260 40.806 42.059 0.011 0.000 0.893 161 L HN 1.036 nan 8.230 nan 0.000 0.432 162 E N -1.166 119.043 120.200 0.015 0.000 2.077 162 E HA -0.319 4.032 4.350 0.002 0.000 0.193 162 E C 2.140 178.759 176.600 0.033 0.000 0.989 162 E CA 1.327 57.739 56.400 0.020 0.000 0.800 162 E CB -0.055 29.653 29.700 0.013 0.000 0.746 162 E HN 0.618 nan 8.360 nan 0.000 0.452 163 Q N 0.537 120.356 119.800 0.032 0.000 2.046 163 Q HA -0.136 4.205 4.340 0.002 0.000 0.200 163 Q C 2.083 178.147 176.000 0.107 0.000 0.975 163 Q CA 1.445 57.282 55.803 0.057 0.000 0.836 163 Q CB -0.186 28.565 28.738 0.023 0.000 0.896 163 Q HN 0.330 nan 8.270 nan 0.000 0.428 164 I N 0.870 121.500 120.570 0.099 0.000 2.163 164 I HA -0.263 3.908 4.170 0.002 0.000 0.243 164 I C 2.072 178.247 176.117 0.096 0.000 1.085 164 I CA 1.701 63.083 61.300 0.137 0.000 1.347 164 I CB -1.230 36.834 38.000 0.107 0.000 1.044 164 I HN 0.409 nan 8.210 nan 0.000 0.408 165 E N 0.233 120.471 120.200 0.064 0.000 2.058 165 E HA -0.263 4.088 4.350 0.002 0.000 0.194 165 E C 2.339 178.966 176.600 0.045 0.000 0.997 165 E CA 1.297 57.725 56.400 0.046 0.000 0.801 165 E CB -0.221 29.499 29.700 0.032 0.000 0.746 165 E HN 0.355 nan 8.360 nan 0.000 0.450 166 R N 0.878 121.408 120.500 0.050 0.000 2.091 166 R HA -0.170 4.171 4.340 0.002 0.000 0.238 166 R C 1.289 177.618 176.300 0.049 0.000 1.136 166 R CA 1.831 57.959 56.100 0.046 0.000 0.959 166 R CB 0.057 30.387 30.300 0.049 0.000 0.856 166 R HN 0.071 nan 8.270 nan 0.000 0.437 167 D N -0.938 119.503 120.400 0.069 0.000 2.347 167 D HA -0.052 4.589 4.640 0.002 0.000 0.215 167 D C 1.181 177.489 176.300 0.014 0.000 0.976 167 D CA 1.420 55.449 54.000 0.047 0.000 0.884 167 D CB 0.534 41.386 40.800 0.086 0.000 0.915 167 D HN 0.466 nan 8.370 nan 0.000 0.526 168 T N -3.064 111.508 114.554 0.031 0.000 3.044 168 T HA 0.116 4.467 4.350 0.002 0.000 0.260 168 T C 1.436 176.159 174.700 0.038 0.000 1.019 168 T CA -0.291 61.825 62.100 0.027 0.000 0.921 168 T CB 0.606 69.493 68.868 0.030 0.000 1.053 168 T HN -0.218 nan 8.240 nan 0.000 0.533 169 E N 1.892 122.109 120.200 0.029 0.000 2.118 169 E HA 0.023 4.374 4.350 0.002 0.000 0.195 169 E C 0.824 177.433 176.600 0.015 0.000 0.992 169 E CA 1.016 57.430 56.400 0.022 0.000 0.804 169 E CB 0.153 29.864 29.700 0.018 0.000 0.741 169 E HN 0.631 nan 8.360 nan 0.000 0.458 170 R N 0.402 120.909 120.500 0.011 0.000 2.888 170 R HA 0.223 4.564 4.340 0.002 0.000 0.266 170 R C -0.727 175.567 176.300 -0.010 0.000 1.020 170 R CA -0.930 55.167 56.100 -0.005 0.000 0.963 170 R CB 0.963 31.262 30.300 -0.002 0.000 1.197 170 R HN -0.113 nan 8.270 nan 0.000 0.481 171 D N 1.638 122.012 120.400 -0.043 0.000 2.583 171 D HA -0.042 4.599 4.640 0.002 0.000 0.232 171 D C -0.157 176.050 176.300 -0.154 0.000 1.128 171 D CA 0.872 54.806 54.000 -0.110 0.000 0.859 171 D CB 0.517 41.227 40.800 -0.149 0.000 1.169 171 D HN 0.148 nan 8.370 nan 0.000 0.481 172 R N 2.492 122.836 120.500 -0.259 0.000 2.483 172 R HA 0.345 4.686 4.340 0.002 0.000 0.303 172 R C -1.718 174.399 176.300 -0.306 0.000 0.987 172 R CA -0.566 55.418 56.100 -0.194 0.000 0.881 172 R CB 0.176 30.397 30.300 -0.133 0.000 1.177 172 R HN 0.127 nan 8.270 nan 0.000 0.451 173 F N 4.816 124.747 119.950 -0.030 0.000 2.385 173 F HA 0.518 5.046 4.527 0.002 0.000 0.336 173 F C -0.274 175.493 175.800 -0.056 0.000 1.100 173 F CA -0.593 57.388 58.000 -0.030 0.000 1.116 173 F CB 1.156 40.150 39.000 -0.010 0.000 1.166 173 F HN 0.244 nan 8.300 nan 0.000 0.511 174 L N 2.243 123.538 121.223 0.119 0.000 2.409 174 L HA 0.435 4.776 4.340 0.002 0.000 0.272 174 L C 0.043 176.957 176.870 0.074 0.000 0.980 174 L CA -0.553 54.314 54.840 0.045 0.000 0.826 174 L CB 1.939 43.968 42.059 -0.049 0.000 1.268 174 L HN 0.673 nan 8.230 nan 0.000 0.407 175 S N 1.407 117.143 115.700 0.061 0.000 2.606 175 S HA 0.464 4.935 4.470 0.002 0.000 0.257 175 S C 1.395 176.024 174.600 0.049 0.000 1.327 175 S CA 0.005 58.236 58.200 0.052 0.000 0.984 175 S CB 0.995 64.218 63.200 0.039 0.000 0.941 175 S HN 0.735 nan 8.310 nan 0.000 0.576 176 A N 1.204 124.052 122.820 0.047 0.000 1.865 176 A HA 0.044 4.365 4.320 0.002 0.000 0.217 176 A C -0.264 177.348 177.584 0.047 0.000 1.191 176 A CA 1.652 53.718 52.037 0.049 0.000 0.623 176 A CB -2.275 16.755 19.000 0.050 0.000 0.826 176 A HN 0.737 nan 8.150 nan 0.000 0.444 177 P HA -0.125 nan 4.420 nan 0.000 0.217 177 P C 1.117 178.447 177.300 0.050 0.000 1.150 177 P CA 1.454 64.579 63.100 0.041 0.000 0.832 177 P CB -0.085 31.635 31.700 0.034 0.000 0.787 178 E N -0.464 119.767 120.200 0.051 0.000 2.110 178 E HA -0.134 4.217 4.350 0.002 0.000 0.193 178 E C 2.096 178.747 176.600 0.085 0.000 0.988 178 E CA 1.135 57.573 56.400 0.063 0.000 0.804 178 E CB -0.510 29.216 29.700 0.044 0.000 0.745 178 E HN 0.144 nan 8.360 nan 0.000 0.458 179 A N 0.758 123.618 122.820 0.066 0.000 1.933 179 A HA -0.136 4.184 4.320 0.002 0.000 0.218 179 A C 2.461 180.104 177.584 0.098 0.000 1.175 179 A CA 1.055 53.140 52.037 0.080 0.000 0.628 179 A CB -0.558 18.473 19.000 0.052 0.000 0.814 179 A HN 0.113 nan 8.150 nan 0.000 0.444 180 V N 0.111 120.065 119.914 0.066 0.000 2.295 180 V HA -0.263 3.858 4.120 0.002 0.000 0.246 180 V C 2.585 178.713 176.094 0.056 0.000 1.049 180 V CA 2.445 64.773 62.300 0.045 0.000 1.024 180 V CB -0.734 31.108 31.823 0.031 0.000 0.648 180 V HN 0.795 nan 8.190 nan 0.000 0.447 181 E N -0.378 119.866 120.200 0.074 0.000 2.153 181 E HA -0.275 4.076 4.350 0.002 0.000 0.194 181 E C 2.011 178.671 176.600 0.100 0.000 0.988 181 E CA 1.596 58.041 56.400 0.074 0.000 0.811 181 E CB -0.403 29.345 29.700 0.080 0.000 0.746 181 E HN 0.692 nan 8.360 nan 0.000 0.466 182 Y N -0.573 119.730 120.300 0.006 0.000 2.516 182 Y HA 0.137 4.688 4.550 0.001 0.000 0.291 182 Y C 1.437 177.338 175.900 0.001 0.000 1.131 182 Y CA 1.367 59.471 58.100 0.007 0.000 1.281 182 Y CB 0.437 38.904 38.460 0.011 0.000 1.013 182 Y HN 0.201 nan 8.280 nan 0.000 0.554 183 G N -0.316 108.525 108.800 0.068 0.000 2.157 183 G HA2 -0.281 3.679 3.960 0.002 0.000 0.239 183 G HA3 -0.281 3.679 3.960 0.002 0.000 0.239 183 G C 0.977 175.912 174.900 0.059 0.000 0.982 183 G CA 0.412 45.516 45.100 0.008 0.000 0.650 183 G HN 0.417 nan 8.290 nan 0.000 0.527 184 L N -0.400 120.909 121.223 0.143 0.000 2.027 184 L HA 0.176 4.516 4.340 0.002 0.000 0.206 184 L C 1.839 178.726 176.870 0.028 0.000 1.074 184 L CA 2.015 56.922 54.840 0.111 0.000 0.745 184 L CB -0.408 41.726 42.059 0.125 0.000 0.898 184 L HN 0.540 nan 8.230 nan 0.000 0.433 185 V N -5.697 114.226 119.914 0.015 0.000 3.155 185 V HA 0.369 4.490 4.120 0.002 0.000 0.313 185 V C -0.020 176.033 176.094 -0.069 0.000 1.162 185 V CA -0.835 61.440 62.300 -0.042 0.000 1.048 185 V CB 1.786 33.592 31.823 -0.029 0.000 1.092 185 V HN -0.023 nan 8.190 nan 0.000 0.447 186 D N 0.670 120.975 120.400 -0.158 0.000 2.324 186 D HA 0.199 4.840 4.640 0.002 0.000 0.212 186 D C 0.776 177.003 176.300 -0.121 0.000 0.984 186 D CA 1.542 55.447 54.000 -0.159 0.000 0.885 186 D CB 0.973 41.629 40.800 -0.240 0.000 0.996 186 D HN 0.879 nan 8.370 nan 0.000 0.505 187 S N -0.564 115.059 115.700 -0.129 0.000 2.611 187 S HA 0.467 4.938 4.470 0.002 0.000 0.268 187 S C -1.031 173.638 174.600 0.115 0.000 1.156 187 S CA -0.936 57.267 58.200 0.005 0.000 0.817 187 S CB 1.277 64.506 63.200 0.047 0.000 1.122 187 S HN -0.021 nan 8.310 nan 0.000 0.466 188 I N 1.378 122.024 120.570 0.126 0.000 2.396 188 I HA 0.315 4.486 4.170 0.002 0.000 0.292 188 I C -0.378 175.837 176.117 0.163 0.000 0.999 188 I CA -0.911 60.470 61.300 0.135 0.000 1.310 188 I CB 1.117 39.162 38.000 0.075 0.000 1.404 188 I HN 0.525 nan 8.210 nan 0.000 0.496 189 L N 5.970 127.278 121.223 0.142 0.000 2.418 189 L HA 0.167 4.508 4.340 0.002 0.000 0.274 189 L C 0.484 177.381 176.870 0.044 0.000 1.135 189 L CA -0.051 54.821 54.840 0.053 0.000 0.870 189 L CB 0.442 42.471 42.059 -0.051 0.000 1.154 189 L HN 0.677 nan 8.230 nan 0.000 0.462 190 T N -0.758 113.813 114.554 0.028 0.000 2.859 190 T HA 0.393 4.744 4.350 0.002 0.000 0.281 190 T C 0.327 175.072 174.700 0.074 0.000 1.005 190 T CA -1.027 61.076 62.100 0.004 0.000 1.025 190 T CB 1.054 69.890 68.868 -0.053 0.000 0.977 190 T HN 0.372 nan 8.240 nan 0.000 0.458 191 H N 0.000 119.057 119.070 -0.022 0.000 2.539 191 H HA 0.000 4.557 4.556 0.002 0.000 0.296 191 H CA 0.000 56.031 56.048 -0.028 0.000 1.023 191 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 191 H HN 0.000 nan 8.280 nan 0.000 0.496