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 2wi7_1_A DATA FIRST_RESID 16 DATA SEQUENCE EVETFAFQAE IAQLMSLIIN TFYSNKEIFL RELISNSSDA LDKIRYESLT DATA SEQUENCE DPSKLDSGKE LHINLIPNKQ DRTLTIVDTG IGMTKADLIN NLGTIAKSGT DATA SEQUENCE KAFMEALQAG ADISMIGQFG VGFYSAYLVA EKVTVITKHN DDEQYAWESS DATA SEQUENCE AGGSFTVRTD TGEPMGRGTK VILHLKEDQT EYLEERRIKE IVKKHSQFIG DATA SEQUENCE YPITLFVEK 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.614 176.600 0.024 0.000 1.382 16 E CA 0.000 56.410 56.400 0.017 0.000 0.976 16 E CB 0.000 29.718 29.700 0.030 0.000 0.812 17 V N 4.033 123.947 119.914 -0.000 0.000 2.408 17 V HA 0.337 4.481 4.120 0.040 0.000 0.267 17 V C 0.405 176.463 176.094 -0.060 0.000 1.047 17 V CA -0.271 62.026 62.300 -0.006 0.000 0.937 17 V CB 0.982 32.793 31.823 -0.019 0.000 0.999 17 V HN 0.483 nan 8.190 nan 0.000 0.472 18 E N 2.916 123.082 120.200 -0.055 0.000 2.266 18 E HA 0.451 4.825 4.350 0.040 0.000 0.277 18 E C -0.538 175.822 176.600 -0.399 0.000 1.018 18 E CA -0.502 55.749 56.400 -0.249 0.000 0.840 18 E CB 1.464 31.010 29.700 -0.257 0.000 1.082 18 E HN 0.574 nan 8.360 nan 0.000 0.395 19 T N 3.071 117.257 114.554 -0.613 0.000 2.779 19 T HA 0.459 4.833 4.350 0.040 0.000 0.280 19 T C -0.834 173.307 174.700 -0.931 0.000 0.987 19 T CA -0.512 61.232 62.100 -0.593 0.000 0.966 19 T CB 0.170 68.823 68.868 -0.359 0.000 0.933 19 T HN 0.214 nan 8.240 nan 0.000 0.442 20 F N 1.172 120.685 119.950 -0.729 0.000 2.556 20 F HA 0.727 5.278 4.527 0.040 0.000 0.327 20 F C 0.550 175.883 175.800 -0.778 0.000 1.059 20 F CA -1.401 56.116 58.000 -0.804 0.000 0.953 20 F CB 1.150 39.475 39.000 -1.125 0.000 1.227 20 F HN 0.573 nan 8.300 nan 0.000 0.478 21 A N 1.497 124.168 122.820 -0.249 0.000 2.354 21 A HA 0.578 4.922 4.320 0.040 0.000 0.269 21 A C -0.837 176.736 177.584 -0.018 0.000 1.109 21 A CA -0.358 51.603 52.037 -0.127 0.000 0.800 21 A CB -0.090 18.906 19.000 -0.008 0.000 1.045 21 A HN 0.517 nan 8.150 nan 0.000 0.489 22 F N 1.211 121.286 119.950 0.208 0.000 2.506 22 F HA 0.095 4.647 4.527 0.042 0.000 0.351 22 F C 1.475 177.368 175.800 0.154 0.000 1.136 22 F CA 0.536 58.706 58.000 0.283 0.000 1.298 22 F CB 0.566 39.706 39.000 0.233 0.000 1.145 22 F HN 0.534 nan 8.300 nan 0.000 0.593 23 Q N 2.381 122.396 119.800 0.359 0.000 2.304 23 Q HA -0.037 4.327 4.340 0.040 0.000 0.315 23 Q C 1.302 177.391 176.000 0.149 0.000 1.075 23 Q CA 0.542 56.464 55.803 0.199 0.000 0.988 23 Q CB 0.297 29.130 28.738 0.158 0.000 1.146 23 Q HN 0.922 nan 8.270 nan 0.000 0.383 24 A N 4.400 127.276 122.820 0.093 0.000 1.929 24 A HA -0.339 4.005 4.320 0.040 0.000 0.221 24 A C 1.801 179.389 177.584 0.008 0.000 1.211 24 A CA 2.310 54.376 52.037 0.050 0.000 0.657 24 A CB -0.362 18.656 19.000 0.029 0.000 0.827 24 A HN 0.788 nan 8.150 nan 0.000 0.462 25 E N -0.033 120.166 120.200 -0.003 0.000 2.038 25 E HA -0.181 4.193 4.350 0.040 0.000 0.195 25 E C 1.958 178.494 176.600 -0.107 0.000 1.000 25 E CA 1.408 57.780 56.400 -0.045 0.000 0.803 25 E CB -0.394 29.286 29.700 -0.033 0.000 0.750 25 E HN 0.621 nan 8.360 nan 0.000 0.448 26 I N 0.966 121.463 120.570 -0.121 0.000 2.118 26 I HA -0.305 3.889 4.170 0.040 0.000 0.241 26 I C 2.306 178.183 176.117 -0.400 0.000 1.070 26 I CA 1.607 62.717 61.300 -0.318 0.000 1.327 26 I CB -1.594 36.262 38.000 -0.239 0.000 1.034 26 I HN 0.083 nan 8.210 nan 0.000 0.405 27 A N 0.413 123.098 122.820 -0.224 0.000 1.892 27 A HA -0.317 4.027 4.320 0.040 0.000 0.218 27 A C 2.401 179.882 177.584 -0.172 0.000 1.188 27 A CA 2.336 54.261 52.037 -0.186 0.000 0.631 27 A CB -0.967 18.042 19.000 0.015 0.000 0.822 27 A HN 0.597 nan 8.150 nan 0.000 0.447 28 Q N -0.942 118.783 119.800 -0.125 0.000 2.061 28 Q HA -0.210 4.154 4.340 0.040 0.000 0.204 28 Q C 2.027 177.942 176.000 -0.142 0.000 0.984 28 Q CA 1.861 57.598 55.803 -0.111 0.000 0.846 28 Q CB -0.313 28.373 28.738 -0.086 0.000 0.902 28 Q HN 0.541 nan 8.270 nan 0.000 0.421 29 L N 0.534 121.650 121.223 -0.179 0.000 1.990 29 L HA -0.241 4.123 4.340 0.040 0.000 0.213 29 L C 2.287 179.044 176.870 -0.189 0.000 1.072 29 L CA 2.069 56.802 54.840 -0.178 0.000 0.755 29 L CB -0.409 41.510 42.059 -0.232 0.000 0.889 29 L HN 0.381 nan 8.230 nan 0.000 0.432 30 M N -1.395 118.024 119.600 -0.302 0.000 2.117 30 M HA -0.202 4.302 4.480 0.040 0.000 0.262 30 M C 2.179 178.373 176.300 -0.176 0.000 1.065 30 M CA 1.952 57.074 55.300 -0.296 0.000 1.114 30 M CB -0.547 31.751 32.600 -0.503 0.000 1.361 30 M HN 0.287 nan 8.290 nan 0.000 0.408 31 S N 0.981 116.595 115.700 -0.143 0.000 2.382 31 S HA -0.117 4.377 4.470 0.040 0.000 0.228 31 S C 1.814 176.383 174.600 -0.052 0.000 1.027 31 S CA 1.076 59.230 58.200 -0.078 0.000 0.991 31 S CB -0.434 62.730 63.200 -0.060 0.000 0.823 31 S HN 0.291 nan 8.310 nan 0.000 0.469 32 L N 1.618 122.800 121.223 -0.068 0.000 1.994 32 L HA 0.035 4.399 4.340 0.040 0.000 0.208 32 L C 2.075 178.930 176.870 -0.026 0.000 1.071 32 L CA 1.472 56.279 54.840 -0.055 0.000 0.745 32 L CB -0.451 41.554 42.059 -0.091 0.000 0.892 32 L HN 0.247 nan 8.230 nan 0.000 0.431 33 I N -0.825 119.736 120.570 -0.015 0.000 2.335 33 I HA -0.337 3.857 4.170 0.040 0.000 0.251 33 I C 2.189 178.336 176.117 0.049 0.000 1.129 33 I CA 1.430 62.746 61.300 0.028 0.000 1.402 33 I CB -0.204 37.839 38.000 0.072 0.000 1.069 33 I HN 0.256 nan 8.210 nan 0.000 0.424 34 I N 0.409 121.001 120.570 0.037 0.000 2.876 34 I HA -0.150 4.044 4.170 0.040 0.000 0.264 34 I C 1.635 177.789 176.117 0.061 0.000 1.204 34 I CA 0.777 62.114 61.300 0.061 0.000 1.485 34 I CB -0.204 37.826 38.000 0.050 0.000 1.103 34 I HN 0.318 nan 8.210 nan 0.000 0.446 35 N N -0.381 118.347 118.700 0.046 0.000 2.463 35 N HA 0.048 4.812 4.740 0.040 0.000 0.183 35 N C 0.536 176.099 175.510 0.089 0.000 1.064 35 N CA 0.328 53.415 53.050 0.060 0.000 0.879 35 N CB 0.002 38.511 38.487 0.036 0.000 1.148 35 N HN 0.077 nan 8.380 nan 0.000 0.451 36 T N 2.169 116.767 114.554 0.073 0.000 2.902 36 T HA 0.008 4.382 4.350 0.040 0.000 0.301 36 T C -0.042 174.765 174.700 0.177 0.000 1.012 36 T CA -0.184 61.978 62.100 0.104 0.000 1.151 36 T CB 0.129 69.024 68.868 0.044 0.000 0.946 36 T HN 0.015 nan 8.240 nan 0.000 0.542 37 F N 4.900 124.905 119.950 0.092 0.000 2.506 37 F HA 0.379 4.931 4.527 0.042 0.000 0.371 37 F C -0.467 175.458 175.800 0.209 0.000 1.078 37 F CA -0.674 57.396 58.000 0.117 0.000 1.195 37 F CB -0.028 39.018 39.000 0.077 0.000 1.099 37 F HN 0.561 nan 8.300 nan 0.000 0.548 38 Y N 4.706 124.564 120.300 -0.738 0.000 2.287 38 Y HA 0.209 4.779 4.550 0.032 0.000 0.321 38 Y C 0.020 175.619 175.900 -0.502 0.000 1.173 38 Y CA -0.717 57.097 58.100 -0.476 0.000 1.124 38 Y CB 1.123 39.483 38.460 -0.166 0.000 1.201 38 Y HN 0.520 nan 8.280 nan 0.000 0.421 39 S N 2.811 118.003 115.700 -0.846 0.000 2.436 39 S HA -0.080 4.414 4.470 0.040 0.000 0.228 39 S C 0.900 175.250 174.600 -0.417 0.000 1.014 39 S CA 0.487 58.363 58.200 -0.539 0.000 0.950 39 S CB -0.114 62.874 63.200 -0.352 0.000 0.784 39 S HN 0.732 nan 8.310 nan 0.000 0.504 40 N N 1.801 120.077 118.700 -0.708 0.000 3.103 40 N HA 0.062 4.826 4.740 0.040 0.000 0.305 40 N C 0.521 175.996 175.510 -0.058 0.000 1.232 40 N CA 0.012 52.834 53.050 -0.381 0.000 1.190 40 N CB 0.083 38.323 38.487 -0.411 0.000 1.461 40 N HN 0.339 nan 8.380 nan 0.000 0.538 41 K N 0.511 120.956 120.400 0.076 0.000 2.243 41 K HA -0.107 4.237 4.320 0.040 0.000 0.201 41 K C 1.595 178.345 176.600 0.250 0.000 1.051 41 K CA 0.670 57.079 56.287 0.205 0.000 0.970 41 K CB 0.164 32.761 32.500 0.161 0.000 0.755 41 K HN 0.546 nan 8.250 nan 0.000 0.465 42 E N 1.969 122.325 120.200 0.260 0.000 2.339 42 E HA -0.234 4.140 4.350 0.040 0.000 0.201 42 E C 1.712 178.287 176.600 -0.041 0.000 1.015 42 E CA 1.259 57.775 56.400 0.193 0.000 0.841 42 E CB -0.845 29.026 29.700 0.285 0.000 0.754 42 E HN 0.576 nan 8.360 nan 0.000 0.508 43 I N -0.494 120.082 120.570 0.010 0.000 2.700 43 I HA -0.148 4.046 4.170 0.040 0.000 0.261 43 I C 2.274 178.283 176.117 -0.180 0.000 1.219 43 I CA 0.670 61.889 61.300 -0.136 0.000 1.463 43 I CB -0.802 37.157 38.000 -0.068 0.000 1.092 43 I HN 0.096 nan 8.210 nan 0.000 0.452 44 F N 1.361 121.227 119.950 -0.140 0.000 2.126 44 F HA -0.176 4.376 4.527 0.042 0.000 0.299 44 F C 1.992 177.694 175.800 -0.164 0.000 1.096 44 F CA 1.323 59.219 58.000 -0.174 0.000 1.255 44 F CB -1.203 37.653 39.000 -0.240 0.000 0.997 44 F HN 0.105 nan 8.300 nan 0.000 0.479 45 L N 0.920 121.264 121.223 -1.465 0.000 2.083 45 L HA -0.096 4.268 4.340 0.040 0.000 0.209 45 L C 2.810 179.441 176.870 -0.398 0.000 1.083 45 L CA 1.679 55.948 54.840 -0.952 0.000 0.752 45 L CB -0.890 40.594 42.059 -0.958 0.000 0.899 45 L HN 0.282 nan 8.230 nan 0.000 0.433 46 R N -0.732 119.577 120.500 -0.319 0.000 2.081 46 R HA -0.166 4.198 4.340 0.040 0.000 0.235 46 R C 2.061 178.278 176.300 -0.138 0.000 1.131 46 R CA 1.539 57.532 56.100 -0.179 0.000 0.960 46 R CB -0.104 30.084 30.300 -0.187 0.000 0.856 46 R HN 0.397 nan 8.270 nan 0.000 0.436 47 E N 0.796 120.911 120.200 -0.142 0.000 2.051 47 E HA -0.201 4.173 4.350 0.040 0.000 0.192 47 E C 2.133 178.693 176.600 -0.067 0.000 0.991 47 E CA 1.210 57.556 56.400 -0.091 0.000 0.799 47 E CB -0.306 29.349 29.700 -0.076 0.000 0.748 47 E HN 0.428 nan 8.360 nan 0.000 0.449 48 L N 0.314 121.492 121.223 -0.076 0.000 2.156 48 L HA -0.041 4.323 4.340 0.040 0.000 0.208 48 L C 2.565 179.406 176.870 -0.048 0.000 1.095 48 L CA 0.573 55.387 54.840 -0.043 0.000 0.770 48 L CB -0.324 41.714 42.059 -0.034 0.000 0.914 48 L HN 0.047 nan 8.230 nan 0.000 0.439 49 I N -0.651 119.877 120.570 -0.070 0.000 2.315 49 I HA -0.267 3.927 4.170 0.040 0.000 0.248 49 I C 2.841 178.944 176.117 -0.024 0.000 1.117 49 I CA 1.367 62.640 61.300 -0.046 0.000 1.404 49 I CB -0.169 37.802 38.000 -0.048 0.000 1.071 49 I HN 0.254 nan 8.210 nan 0.000 0.419 50 S N 1.200 116.883 115.700 -0.030 0.000 2.383 50 S HA -0.163 4.331 4.470 0.040 0.000 0.227 50 S C 1.837 176.424 174.600 -0.020 0.000 1.026 50 S CA 1.486 59.677 58.200 -0.014 0.000 0.981 50 S CB -0.276 62.908 63.200 -0.026 0.000 0.818 50 S HN 0.373 nan 8.310 nan 0.000 0.472 51 N N 1.635 120.317 118.700 -0.030 0.000 2.104 51 N HA -0.033 4.731 4.740 0.040 0.000 0.190 51 N C 1.947 177.428 175.510 -0.048 0.000 1.024 51 N CA 1.503 54.530 53.050 -0.037 0.000 0.853 51 N CB -0.906 37.563 38.487 -0.029 0.000 1.008 51 N HN 0.389 nan 8.380 nan 0.000 0.424 52 S N 0.037 115.708 115.700 -0.048 0.000 2.353 52 S HA -0.138 4.356 4.470 0.040 0.000 0.222 52 S C 2.110 176.649 174.600 -0.102 0.000 1.035 52 S CA 1.201 59.356 58.200 -0.075 0.000 1.025 52 S CB -0.558 62.605 63.200 -0.062 0.000 0.902 52 S HN 0.352 nan 8.310 nan 0.000 0.440 53 S N 1.219 116.894 115.700 -0.041 0.000 2.380 53 S HA -0.219 4.275 4.470 0.040 0.000 0.229 53 S C 1.568 176.178 174.600 0.016 0.000 1.050 53 S CA 1.880 60.098 58.200 0.030 0.000 1.100 53 S CB -0.788 62.488 63.200 0.127 0.000 0.984 53 S HN 0.463 nan 8.310 nan 0.000 0.434 54 D N 1.229 121.630 120.400 0.001 0.000 2.116 54 D HA -0.089 4.575 4.640 0.040 0.000 0.193 54 D C 2.160 178.438 176.300 -0.037 0.000 0.998 54 D CA 1.397 55.392 54.000 -0.008 0.000 0.836 54 D CB -0.765 40.021 40.800 -0.024 0.000 0.951 54 D HN 0.491 nan 8.370 nan 0.000 0.449 55 A N 0.445 123.222 122.820 -0.071 0.000 1.972 55 A HA -0.116 4.228 4.320 0.040 0.000 0.219 55 A C 2.400 179.910 177.584 -0.123 0.000 1.169 55 A CA 0.892 52.876 52.037 -0.088 0.000 0.635 55 A CB -0.650 18.292 19.000 -0.097 0.000 0.810 55 A HN 0.197 nan 8.150 nan 0.000 0.446 56 L N -0.818 120.279 121.223 -0.209 0.000 2.023 56 L HA -0.147 4.217 4.340 0.040 0.000 0.205 56 L C 2.213 179.026 176.870 -0.096 0.000 1.073 56 L CA 1.264 55.901 54.840 -0.338 0.000 0.745 56 L CB -0.741 40.727 42.059 -0.984 0.000 0.900 56 L HN 0.243 nan 8.230 nan 0.000 0.435 57 D N 0.616 121.051 120.400 0.059 0.000 2.204 57 D HA -0.250 4.414 4.640 0.040 0.000 0.189 57 D C 2.123 178.483 176.300 0.100 0.000 1.006 57 D CA 1.526 55.614 54.000 0.148 0.000 0.855 57 D CB -0.199 40.669 40.800 0.112 0.000 0.946 57 D HN 0.228 nan 8.370 nan 0.000 0.448 58 K N -0.308 120.120 120.400 0.047 0.000 2.020 58 K HA -0.177 4.167 4.320 0.040 0.000 0.212 58 K C 2.183 178.842 176.600 0.097 0.000 1.050 58 K CA 0.847 57.176 56.287 0.070 0.000 0.929 58 K CB -0.330 32.184 32.500 0.024 0.000 0.714 58 K HN 0.130 nan 8.250 nan 0.000 0.443 59 I N 1.331 121.911 120.570 0.018 0.000 2.439 59 I HA -0.174 4.020 4.170 0.040 0.000 0.251 59 I C 2.267 178.395 176.117 0.019 0.000 1.139 59 I CA 1.176 62.468 61.300 -0.013 0.000 1.438 59 I CB -0.215 37.736 38.000 -0.081 0.000 1.085 59 I HN 0.037 nan 8.210 nan 0.000 0.427 60 R N -1.026 119.511 120.500 0.062 0.000 2.092 60 R HA -0.228 4.136 4.340 0.040 0.000 0.231 60 R C 2.412 178.766 176.300 0.091 0.000 1.119 60 R CA 1.622 57.769 56.100 0.079 0.000 0.970 60 R CB -0.491 29.895 30.300 0.142 0.000 0.864 60 R HN 0.496 nan 8.270 nan 0.000 0.440 61 Y N 1.420 121.727 120.300 0.012 0.000 2.133 61 Y HA -0.118 4.457 4.550 0.041 0.000 0.287 61 Y C 1.767 177.666 175.900 -0.001 0.000 1.134 61 Y CA 1.718 59.823 58.100 0.007 0.000 1.133 61 Y CB -0.130 38.335 38.460 0.008 0.000 0.987 61 Y HN 0.062 nan 8.280 nan 0.000 0.502 62 E N -0.188 119.942 120.200 -0.117 0.000 2.204 62 E HA -0.172 4.202 4.350 0.040 0.000 0.195 62 E C 2.095 178.581 176.600 -0.191 0.000 0.990 62 E CA 1.303 57.565 56.400 -0.229 0.000 0.821 62 E CB -0.279 29.402 29.700 -0.031 0.000 0.750 62 E HN 0.575 nan 8.360 nan 0.000 0.477 63 S N 0.231 115.860 115.700 -0.118 0.000 2.607 63 S HA 0.034 4.528 4.470 0.040 0.000 0.224 63 S C 1.797 176.337 174.600 -0.100 0.000 0.969 63 S CA 0.082 58.228 58.200 -0.089 0.000 0.927 63 S CB -0.138 63.030 63.200 -0.053 0.000 0.772 63 S HN 0.169 nan 8.310 nan 0.000 0.533 64 L N 1.501 122.630 121.223 -0.156 0.000 2.162 64 L HA 0.012 4.376 4.340 0.040 0.000 0.205 64 L C 3.007 179.799 176.870 -0.130 0.000 1.086 64 L CA 1.603 56.362 54.840 -0.135 0.000 0.778 64 L CB -0.620 41.344 42.059 -0.159 0.000 0.928 64 L HN 0.617 nan 8.230 nan 0.000 0.446 65 T N -4.798 109.652 114.554 -0.173 0.000 3.065 65 T HA -0.038 4.336 4.350 0.040 0.000 0.252 65 T C 0.469 175.115 174.700 -0.090 0.000 1.099 65 T CA 0.116 62.141 62.100 -0.126 0.000 1.063 65 T CB 0.142 68.921 68.868 -0.147 0.000 0.948 65 T HN 0.029 nan 8.240 nan 0.000 0.506 66 D N 1.022 121.368 120.400 -0.090 0.000 2.586 66 D HA 0.353 5.017 4.640 0.040 0.000 0.254 66 D C -2.316 173.952 176.300 -0.053 0.000 1.248 66 D CA -2.113 51.850 54.000 -0.062 0.000 0.843 66 D CB 1.575 42.341 40.800 -0.056 0.000 1.332 66 D HN -0.073 nan 8.370 nan 0.000 0.523 67 P HA -0.173 nan 4.420 nan 0.000 0.218 67 P C 1.273 178.555 177.300 -0.031 0.000 1.146 67 P CA 1.184 64.263 63.100 -0.036 0.000 0.820 67 P CB 0.193 31.876 31.700 -0.028 0.000 0.778 68 S N -1.655 114.028 115.700 -0.028 0.000 2.607 68 S HA 0.022 4.516 4.470 0.040 0.000 0.224 68 S C 1.523 176.107 174.600 -0.026 0.000 0.969 68 S CA 0.392 58.578 58.200 -0.023 0.000 0.927 68 S CB -0.689 62.501 63.200 -0.017 0.000 0.772 68 S HN 0.169 nan 8.310 nan 0.000 0.533 69 K N 0.614 120.993 120.400 -0.035 0.000 2.432 69 K HA 0.274 4.618 4.320 0.040 0.000 0.196 69 K C 1.122 177.692 176.600 -0.050 0.000 1.038 69 K CA 0.339 56.600 56.287 -0.044 0.000 0.986 69 K CB -0.143 32.324 32.500 -0.054 0.000 0.782 69 K HN 0.427 nan 8.250 nan 0.000 0.485 70 L N 0.779 121.977 121.223 -0.042 0.000 2.591 70 L HA -0.029 4.335 4.340 0.040 0.000 0.228 70 L C 0.804 177.654 176.870 -0.033 0.000 1.133 70 L CA 0.126 54.942 54.840 -0.041 0.000 0.880 70 L CB -0.081 41.958 42.059 -0.033 0.000 1.033 70 L HN 0.080 nan 8.230 nan 0.000 0.450 71 D N 0.246 120.630 120.400 -0.027 0.000 2.182 71 D HA -0.158 4.506 4.640 0.040 0.000 0.201 71 D C 2.166 178.453 176.300 -0.020 0.000 0.986 71 D CA 1.610 55.599 54.000 -0.020 0.000 0.847 71 D CB 0.038 40.829 40.800 -0.014 0.000 0.942 71 D HN 0.303 nan 8.370 nan 0.000 0.467 72 S N -0.693 114.991 115.700 -0.028 0.000 2.603 72 S HA 0.284 4.778 4.470 0.040 0.000 0.229 72 S C 1.097 175.676 174.600 -0.034 0.000 0.972 72 S CA 0.284 58.467 58.200 -0.029 0.000 0.935 72 S CB 0.261 63.439 63.200 -0.037 0.000 0.769 72 S HN 0.318 nan 8.310 nan 0.000 0.536 73 G N 0.525 109.303 108.800 -0.038 0.000 2.177 73 G HA2 0.154 4.138 3.960 0.040 0.000 0.202 73 G HA3 0.154 4.138 3.960 0.040 0.000 0.202 73 G C -0.199 174.668 174.900 -0.055 0.000 1.581 73 G CA -0.846 44.227 45.100 -0.045 0.000 0.983 73 G HN 0.074 nan 8.290 nan 0.000 0.689 74 K N 0.360 120.736 120.400 -0.039 0.000 2.116 74 K HA 0.057 4.401 4.320 0.040 0.000 0.203 74 K C 0.943 177.515 176.600 -0.048 0.000 1.052 74 K CA 0.555 56.822 56.287 -0.033 0.000 0.952 74 K CB 0.190 32.683 32.500 -0.011 0.000 0.729 74 K HN 0.586 nan 8.250 nan 0.000 0.446 75 E N 1.693 121.853 120.200 -0.067 0.000 2.415 75 E HA -0.009 4.365 4.350 0.040 0.000 0.260 75 E C -0.696 175.751 176.600 -0.256 0.000 1.016 75 E CA 0.239 56.577 56.400 -0.103 0.000 0.924 75 E CB 0.461 30.114 29.700 -0.079 0.000 0.961 75 E HN 0.166 nan 8.360 nan 0.000 0.459 76 L N 6.251 127.398 121.223 -0.126 0.000 2.283 76 L HA 0.349 4.713 4.340 0.040 0.000 0.281 76 L C 0.328 177.168 176.870 -0.049 0.000 1.033 76 L CA -0.393 54.353 54.840 -0.157 0.000 0.848 76 L CB -0.005 42.050 42.059 -0.006 0.000 1.226 76 L HN 0.568 nan 8.230 nan 0.000 0.429 77 H N 2.318 121.371 119.070 -0.028 0.000 2.942 77 H HA 0.708 5.288 4.556 0.039 0.000 0.316 77 H C -1.402 173.907 175.328 -0.033 0.000 1.323 77 H CA -1.141 54.919 56.048 0.020 0.000 1.144 77 H CB 2.375 32.174 29.762 0.061 0.000 1.866 77 H HN 0.272 nan 8.280 nan 0.000 0.545 78 I N 1.072 121.809 120.570 0.278 0.000 2.569 78 I HA 0.227 4.421 4.170 0.040 0.000 0.290 78 I C -1.072 175.071 176.117 0.044 0.000 1.088 78 I CA -0.406 60.969 61.300 0.124 0.000 1.047 78 I CB 2.221 40.257 38.000 0.060 0.000 1.237 78 I HN 0.533 nan 8.210 nan 0.000 0.421 79 N N 6.564 125.246 118.700 -0.031 0.000 2.342 79 N HA 0.638 5.402 4.740 0.040 0.000 0.293 79 N C -1.417 173.982 175.510 -0.185 0.000 1.026 79 N CA -0.741 52.224 53.050 -0.143 0.000 0.857 79 N CB 2.147 40.423 38.487 -0.351 0.000 1.256 79 N HN 0.317 nan 8.380 nan 0.000 0.484 80 L N 3.584 124.727 121.223 -0.134 0.000 2.280 80 L HA 0.553 4.917 4.340 0.040 0.000 0.287 80 L C -0.617 176.157 176.870 -0.160 0.000 1.023 80 L CA -0.513 54.262 54.840 -0.109 0.000 0.819 80 L CB 0.984 43.034 42.059 -0.016 0.000 1.212 80 L HN 0.433 nan 8.230 nan 0.000 0.420 81 I N 5.312 125.757 120.570 -0.208 0.000 2.437 81 I HA 0.336 4.530 4.170 0.040 0.000 0.279 81 I C -2.353 173.733 176.117 -0.052 0.000 1.028 81 I CA -1.771 59.415 61.300 -0.189 0.000 1.142 81 I CB 1.791 39.584 38.000 -0.344 0.000 1.266 81 I HN 0.325 nan 8.210 nan 0.000 0.461 82 P HA 0.208 nan 4.420 nan 0.000 0.288 82 P C -1.029 176.293 177.300 0.036 0.000 1.267 82 P CA -0.481 62.640 63.100 0.035 0.000 0.815 82 P CB 1.472 33.208 31.700 0.060 0.000 0.989 83 N N 2.724 121.439 118.700 0.024 0.000 2.576 83 N HA 0.118 4.882 4.740 0.040 0.000 0.269 83 N C 0.595 176.122 175.510 0.029 0.000 1.058 83 N CA -0.316 52.751 53.050 0.028 0.000 0.860 83 N CB 1.080 39.579 38.487 0.019 0.000 1.249 83 N HN 0.152 nan 8.380 nan 0.000 0.525 84 K N 1.047 121.466 120.400 0.032 0.000 2.057 84 K HA -0.167 4.177 4.320 0.040 0.000 0.207 84 K C 2.035 178.653 176.600 0.030 0.000 1.049 84 K CA 1.457 57.761 56.287 0.030 0.000 0.931 84 K CB 0.229 32.745 32.500 0.026 0.000 0.714 84 K HN 0.618 nan 8.250 nan 0.000 0.440 85 Q N 1.067 120.885 119.800 0.031 0.000 2.020 85 Q HA -0.211 4.153 4.340 0.040 0.000 0.202 85 Q C 0.891 176.914 176.000 0.039 0.000 0.982 85 Q CA 1.765 57.587 55.803 0.032 0.000 0.838 85 Q CB -0.467 28.289 28.738 0.030 0.000 0.899 85 Q HN 0.236 nan 8.270 nan 0.000 0.423 86 D N 0.879 121.305 120.400 0.045 0.000 2.312 86 D HA -0.054 4.610 4.640 0.040 0.000 0.211 86 D C 0.372 176.716 176.300 0.072 0.000 0.964 86 D CA 0.616 54.654 54.000 0.063 0.000 0.877 86 D CB -0.256 40.585 40.800 0.067 0.000 0.924 86 D HN 0.325 nan 8.370 nan 0.000 0.515 87 R N 0.651 121.180 120.500 0.049 0.000 3.261 87 R HA -0.160 4.204 4.340 0.040 0.000 0.257 87 R C -1.074 175.241 176.300 0.023 0.000 1.014 87 R CA 0.889 57.016 56.100 0.043 0.000 0.681 87 R CB -2.238 28.093 30.300 0.053 0.000 1.155 87 R HN 0.343 nan 8.270 nan 0.000 0.424 88 T N -1.705 112.842 114.554 -0.013 0.000 2.906 88 T HA 0.659 5.033 4.350 0.040 0.000 0.295 88 T C -0.558 174.109 174.700 -0.054 0.000 1.061 88 T CA -1.143 60.903 62.100 -0.090 0.000 1.000 88 T CB 2.331 71.112 68.868 -0.146 0.000 1.103 88 T HN 0.157 nan 8.240 nan 0.000 0.486 89 L N 1.778 122.960 121.223 -0.069 0.000 2.341 89 L HA 0.731 5.095 4.340 0.040 0.000 0.278 89 L C -0.579 176.253 176.870 -0.065 0.000 1.005 89 L CA -0.037 54.788 54.840 -0.026 0.000 0.818 89 L CB 1.956 44.045 42.059 0.050 0.000 1.259 89 L HN 0.978 nan 8.230 nan 0.000 0.418 90 T N 6.009 120.520 114.554 -0.072 0.000 2.807 90 T HA 0.606 4.980 4.350 0.040 0.000 0.279 90 T C -0.479 174.169 174.700 -0.086 0.000 0.993 90 T CA -0.103 61.944 62.100 -0.088 0.000 0.970 90 T CB 0.992 69.796 68.868 -0.107 0.000 0.950 90 T HN 0.317 nan 8.240 nan 0.000 0.441 91 I N 3.623 124.157 120.570 -0.059 0.000 2.307 91 I HA 0.357 4.551 4.170 0.040 0.000 0.289 91 I C -0.243 175.838 176.117 -0.058 0.000 1.021 91 I CA -0.441 60.824 61.300 -0.059 0.000 1.224 91 I CB 1.238 39.220 38.000 -0.031 0.000 1.376 91 I HN 0.332 nan 8.210 nan 0.000 0.470 92 V N 5.523 125.390 119.914 -0.079 0.000 2.483 92 V HA 0.620 4.764 4.120 0.040 0.000 0.295 92 V C -0.577 175.508 176.094 -0.014 0.000 1.035 92 V CA -0.658 61.610 62.300 -0.053 0.000 0.896 92 V CB 1.752 33.526 31.823 -0.080 0.000 0.986 92 V HN 0.859 nan 8.190 nan 0.000 0.447 93 D N 0.648 121.039 120.400 -0.015 0.000 2.601 93 D HA 0.498 5.162 4.640 0.040 0.000 0.230 93 D C -0.100 176.168 176.300 -0.054 0.000 1.106 93 D CA -0.581 53.405 54.000 -0.023 0.000 0.873 93 D CB 1.902 42.654 40.800 -0.081 0.000 1.515 93 D HN 0.541 nan 8.370 nan 0.000 0.468 94 T N -0.888 113.592 114.554 -0.123 0.000 3.540 94 T HA 0.564 4.938 4.350 0.040 0.000 0.269 94 T C 0.667 175.255 174.700 -0.186 0.000 1.481 94 T CA -0.593 61.408 62.100 -0.166 0.000 1.224 94 T CB -0.165 68.538 68.868 -0.274 0.000 1.192 94 T HN 0.526 nan 8.240 nan 0.000 0.756 95 G N 0.968 109.671 108.800 -0.162 0.000 2.773 95 G HA2 0.490 4.474 3.960 0.040 0.000 0.186 95 G HA3 0.490 4.474 3.960 0.040 0.000 0.186 95 G C 0.575 175.389 174.900 -0.143 0.000 1.411 95 G CA -0.864 44.134 45.100 -0.170 0.000 1.054 95 G HN 0.418 nan 8.290 nan 0.000 0.579 96 I N 0.658 121.148 120.570 -0.133 0.000 3.001 96 I HA 0.238 4.432 4.170 0.040 0.000 0.268 96 I C 1.457 177.468 176.117 -0.177 0.000 1.267 96 I CA 1.579 62.774 61.300 -0.175 0.000 1.472 96 I CB -0.713 37.211 38.000 -0.126 0.000 1.089 96 I HN 0.968 nan 8.210 nan 0.000 0.468 97 G N 0.688 109.442 108.800 -0.078 0.000 2.894 97 G HA2 -0.282 3.702 3.960 0.040 0.000 0.247 97 G HA3 -0.282 3.702 3.960 0.040 0.000 0.247 97 G C -0.300 174.674 174.900 0.124 0.000 1.442 97 G CA 0.037 45.142 45.100 0.008 0.000 0.897 97 G HN 0.290 nan 8.290 nan 0.000 0.550 98 M N 0.727 120.405 119.600 0.130 0.000 2.530 98 M HA 0.515 5.019 4.480 0.040 0.000 0.307 98 M C 0.803 177.139 176.300 0.060 0.000 1.161 98 M CA -0.361 54.986 55.300 0.079 0.000 0.903 98 M CB 2.628 35.193 32.600 -0.058 0.000 1.711 98 M HN 1.047 nan 8.290 nan 0.000 0.451 99 T N -2.041 112.453 114.554 -0.100 0.000 2.810 99 T HA 0.314 4.688 4.350 0.040 0.000 0.277 99 T C 0.854 175.429 174.700 -0.208 0.000 0.973 99 T CA -0.676 61.352 62.100 -0.120 0.000 0.949 99 T CB 1.078 69.800 68.868 -0.244 0.000 1.075 99 T HN 0.822 nan 8.240 nan 0.000 0.537 100 K N -0.057 120.133 120.400 -0.349 0.000 2.148 100 K HA -0.001 4.343 4.320 0.040 0.000 0.204 100 K C 2.294 178.696 176.600 -0.330 0.000 1.050 100 K CA 1.123 57.031 56.287 -0.631 0.000 0.942 100 K CB -0.792 31.259 32.500 -0.749 0.000 0.724 100 K HN 0.669 nan 8.250 nan 0.000 0.446 101 A N 1.211 123.898 122.820 -0.221 0.000 1.968 101 A HA -0.125 4.219 4.320 0.040 0.000 0.217 101 A C 1.455 178.945 177.584 -0.158 0.000 1.169 101 A CA 1.513 53.454 52.037 -0.161 0.000 0.638 101 A CB -0.356 18.575 19.000 -0.115 0.000 0.812 101 A HN 0.373 nan 8.150 nan 0.000 0.446 102 D N 0.531 120.830 120.400 -0.168 0.000 2.096 102 D HA -0.159 4.505 4.640 0.040 0.000 0.200 102 D C 2.056 178.232 176.300 -0.208 0.000 0.980 102 D CA 1.191 55.092 54.000 -0.165 0.000 0.860 102 D CB -0.803 39.909 40.800 -0.147 0.000 1.005 102 D HN 0.317 nan 8.370 nan 0.000 0.449 103 L N 0.326 121.406 121.223 -0.238 0.000 2.143 103 L HA -0.293 4.071 4.340 0.040 0.000 0.231 103 L C 2.571 179.299 176.870 -0.237 0.000 1.106 103 L CA 1.500 56.176 54.840 -0.272 0.000 0.827 103 L CB -0.501 41.451 42.059 -0.179 0.000 0.915 103 L HN 0.138 nan 8.230 nan 0.000 0.448 104 I N -2.313 118.134 120.570 -0.204 0.000 2.867 104 I HA -0.102 4.092 4.170 0.040 0.000 0.265 104 I C 1.994 178.028 176.117 -0.137 0.000 1.162 104 I CA 0.459 61.630 61.300 -0.214 0.000 1.471 104 I CB 0.009 37.776 38.000 -0.389 0.000 1.123 104 I HN 0.306 nan 8.210 nan 0.000 0.440 105 N N -0.148 118.480 118.700 -0.119 0.000 2.804 105 N HA 0.046 4.810 4.740 0.040 0.000 0.250 105 N C 1.405 176.885 175.510 -0.050 0.000 1.024 105 N CA 0.410 53.423 53.050 -0.062 0.000 0.995 105 N CB -0.044 38.407 38.487 -0.060 0.000 1.690 105 N HN 0.038 nan 8.380 nan 0.000 0.515 106 N N 1.743 120.398 118.700 -0.075 0.000 2.084 106 N HA -0.025 4.739 4.740 0.040 0.000 0.190 106 N C 1.945 177.414 175.510 -0.067 0.000 1.030 106 N CA 0.813 53.825 53.050 -0.064 0.000 0.849 106 N CB -0.542 37.901 38.487 -0.074 0.000 1.012 106 N HN 0.224 nan 8.380 nan 0.000 0.423 107 L N 0.059 121.215 121.223 -0.111 0.000 2.046 107 L HA -0.029 4.335 4.340 0.040 0.000 0.208 107 L C 2.322 179.163 176.870 -0.048 0.000 1.077 107 L CA 1.460 56.225 54.840 -0.126 0.000 0.747 107 L CB -0.777 41.132 42.059 -0.251 0.000 0.896 107 L HN 0.222 nan 8.230 nan 0.000 0.432 108 G N -1.656 107.134 108.800 -0.016 0.000 2.650 108 G HA2 -0.099 3.885 3.960 0.040 0.000 0.214 108 G HA3 -0.099 3.885 3.960 0.040 0.000 0.214 108 G C 1.522 176.465 174.900 0.072 0.000 1.136 108 G CA 0.798 45.946 45.100 0.080 0.000 0.789 108 G HN 0.256 nan 8.290 nan 0.000 0.536 109 T N 1.285 115.860 114.554 0.035 0.000 2.939 109 T HA 0.055 4.429 4.350 0.040 0.000 0.254 109 T C 2.352 177.069 174.700 0.029 0.000 1.041 109 T CA 0.195 62.315 62.100 0.033 0.000 1.142 109 T CB 0.050 68.929 68.868 0.018 0.000 0.874 109 T HN 0.068 nan 8.240 nan 0.000 0.452 110 I N 2.147 122.728 120.570 0.018 0.000 2.226 110 I HA -0.057 4.137 4.170 0.040 0.000 0.245 110 I C 2.850 178.993 176.117 0.043 0.000 1.100 110 I CA 0.949 62.262 61.300 0.021 0.000 1.374 110 I CB -1.620 36.383 38.000 0.004 0.000 1.057 110 I HN 0.165 nan 8.210 nan 0.000 0.413 111 A N 0.591 123.445 122.820 0.058 0.000 2.015 111 A HA -0.213 4.131 4.320 0.040 0.000 0.219 111 A C 2.384 180.003 177.584 0.057 0.000 1.163 111 A CA 1.307 53.398 52.037 0.090 0.000 0.646 111 A CB -0.602 18.494 19.000 0.160 0.000 0.806 111 A HN 0.375 nan 8.150 nan 0.000 0.448 112 K N 0.291 120.719 120.400 0.047 0.000 2.218 112 K HA -0.191 4.153 4.320 0.040 0.000 0.205 112 K C 2.000 178.615 176.600 0.025 0.000 1.046 112 K CA 1.895 58.201 56.287 0.031 0.000 0.933 112 K CB -0.079 32.443 32.500 0.037 0.000 0.728 112 K HN 0.598 nan 8.250 nan 0.000 0.454 113 S N -1.742 113.981 115.700 0.038 0.000 2.514 113 S HA 0.082 4.576 4.470 0.040 0.000 0.223 113 S C 2.019 176.658 174.600 0.065 0.000 1.046 113 S CA 0.366 58.590 58.200 0.041 0.000 0.914 113 S CB 0.352 63.577 63.200 0.042 0.000 0.807 113 S HN 0.362 nan 8.310 nan 0.000 0.497 114 G N 1.540 110.396 108.800 0.093 0.000 2.450 114 G HA2 -0.132 3.852 3.960 0.040 0.000 0.220 114 G HA3 -0.132 3.852 3.960 0.040 0.000 0.220 114 G C 1.369 176.326 174.900 0.094 0.000 1.130 114 G CA 1.551 46.746 45.100 0.159 0.000 0.760 114 G HN 0.568 nan 8.290 nan 0.000 0.557 115 T N 0.431 115.014 114.554 0.049 0.000 2.821 115 T HA -0.016 4.358 4.350 0.040 0.000 0.267 115 T C 2.269 176.939 174.700 -0.050 0.000 1.046 115 T CA 1.299 63.405 62.100 0.010 0.000 1.139 115 T CB -0.051 68.795 68.868 -0.037 0.000 0.871 115 T HN 0.307 nan 8.240 nan 0.000 0.454 116 K N 1.226 121.602 120.400 -0.039 0.000 1.969 116 K HA -0.015 4.329 4.320 0.040 0.000 0.216 116 K C 2.725 179.263 176.600 -0.105 0.000 1.048 116 K CA 1.310 57.561 56.287 -0.060 0.000 0.948 116 K CB -0.503 31.985 32.500 -0.020 0.000 0.726 116 K HN 0.241 nan 8.250 nan 0.000 0.442 117 A N 1.266 124.049 122.820 -0.061 0.000 1.869 117 A HA -0.257 4.087 4.320 0.040 0.000 0.218 117 A C 2.096 179.453 177.584 -0.379 0.000 1.203 117 A CA 1.991 53.987 52.037 -0.067 0.000 0.638 117 A CB -1.053 18.052 19.000 0.175 0.000 0.831 117 A HN 0.455 nan 8.150 nan 0.000 0.450 118 F N 0.095 119.441 119.950 -1.007 0.000 2.120 118 F HA -0.184 4.364 4.527 0.036 0.000 0.300 118 F C 2.255 177.680 175.800 -0.626 0.000 1.095 118 F CA 2.033 59.131 58.000 -1.502 0.000 1.249 118 F CB -0.374 37.862 39.000 -1.274 0.000 0.995 118 F HN 0.188 nan 8.300 nan 0.000 0.480 119 M N -0.458 118.817 119.600 -0.541 0.000 2.394 119 M HA -0.123 4.381 4.480 0.040 0.000 0.264 119 M C 1.542 177.647 176.300 -0.325 0.000 1.073 119 M CA 1.307 56.321 55.300 -0.476 0.000 1.111 119 M CB -0.244 32.174 32.600 -0.303 0.000 1.401 119 M HN 0.118 nan 8.290 nan 0.000 0.448 120 E N 0.322 120.378 120.200 -0.241 0.000 2.230 120 E HA 0.027 4.401 4.350 0.040 0.000 0.192 120 E C 1.996 178.510 176.600 -0.142 0.000 0.987 120 E CA 0.944 57.251 56.400 -0.154 0.000 0.841 120 E CB -0.143 29.504 29.700 -0.087 0.000 0.783 120 E HN 0.422 nan 8.360 nan 0.000 0.481 121 A N 1.153 123.873 122.820 -0.167 0.000 1.933 121 A HA -0.146 4.198 4.320 0.040 0.000 0.218 121 A C 2.114 179.622 177.584 -0.127 0.000 1.175 121 A CA 0.952 52.942 52.037 -0.078 0.000 0.628 121 A CB -0.588 18.431 19.000 0.032 0.000 0.814 121 A HN 0.178 nan 8.150 nan 0.000 0.444 122 L N -0.306 120.746 121.223 -0.286 0.000 2.046 122 L HA -0.140 4.224 4.340 0.040 0.000 0.208 122 L C 0.625 177.402 176.870 -0.153 0.000 1.077 122 L CA 0.701 55.380 54.840 -0.268 0.000 0.747 122 L CB -0.685 41.107 42.059 -0.446 0.000 0.896 122 L HN 0.475 nan 8.230 nan 0.000 0.432 123 Q N 1.134 120.847 119.800 -0.145 0.000 2.244 123 Q HA 0.161 4.525 4.340 0.040 0.000 0.276 123 Q C 0.386 176.354 176.000 -0.053 0.000 1.122 123 Q CA 0.580 56.330 55.803 -0.089 0.000 0.920 123 Q CB 0.096 28.784 28.738 -0.084 0.000 1.186 123 Q HN 0.316 nan 8.270 nan 0.000 0.393 124 A N 2.584 125.384 122.820 -0.034 0.000 1.484 124 A HA -0.019 4.325 4.320 0.040 0.000 0.189 124 A C 1.039 178.619 177.584 -0.007 0.000 1.227 124 A CA 1.139 53.168 52.037 -0.013 0.000 0.644 124 A CB -1.531 17.465 19.000 -0.007 0.000 1.124 124 A HN 1.271 nan 8.150 nan 0.000 0.178 125 G N 0.923 109.726 108.800 0.004 0.000 1.676 125 G HA2 0.488 4.472 3.960 0.040 0.000 0.199 125 G HA3 0.488 4.472 3.960 0.040 0.000 0.199 125 G C 1.027 175.953 174.900 0.042 0.000 1.990 125 G CA 1.126 46.240 45.100 0.024 0.000 1.393 125 G HN 2.593 nan 8.290 nan 0.000 0.449 126 A N 1.227 124.077 122.820 0.051 0.000 2.504 126 A HA 0.477 4.821 4.320 0.040 0.000 0.242 126 A C 0.456 178.089 177.584 0.082 0.000 1.100 126 A CA 1.633 53.730 52.037 0.100 0.000 0.786 126 A CB -0.186 18.913 19.000 0.164 0.000 1.050 126 A HN 1.479 nan 8.150 nan 0.000 0.512 127 D N -1.422 119.057 120.400 0.131 0.000 2.493 127 D HA 0.331 4.995 4.640 0.040 0.000 0.239 127 D C 0.598 176.978 176.300 0.134 0.000 1.049 127 D CA -0.646 53.415 54.000 0.102 0.000 1.008 127 D CB 0.738 41.622 40.800 0.141 0.000 1.398 127 D HN 0.256 nan 8.370 nan 0.000 0.513 128 I N 0.670 121.205 120.570 -0.058 0.000 2.423 128 I HA -0.258 3.936 4.170 0.040 0.000 0.254 128 I C 2.345 178.466 176.117 0.006 0.000 1.151 128 I CA 1.585 62.854 61.300 -0.051 0.000 1.421 128 I CB -0.208 37.435 38.000 -0.594 0.000 1.079 128 I HN 0.498 nan 8.210 nan 0.000 0.431 129 S N 0.596 116.312 115.700 0.025 0.000 2.500 129 S HA -0.130 4.364 4.470 0.040 0.000 0.239 129 S C 1.725 176.352 174.600 0.045 0.000 0.989 129 S CA 0.882 59.127 58.200 0.076 0.000 0.951 129 S CB -0.351 62.941 63.200 0.153 0.000 0.759 129 S HN 0.474 nan 8.310 nan 0.000 0.523 130 M N 0.345 120.016 119.600 0.119 0.000 2.428 130 M HA 0.366 4.870 4.480 0.040 0.000 0.239 130 M C 1.763 178.098 176.300 0.058 0.000 1.121 130 M CA 0.034 55.405 55.300 0.119 0.000 1.019 130 M CB -0.274 32.474 32.600 0.247 0.000 1.485 130 M HN 0.324 nan 8.290 nan 0.000 0.484 131 I N 1.061 121.543 120.570 -0.146 0.000 2.229 131 I HA -0.306 3.888 4.170 0.040 0.000 0.250 131 I C 2.126 178.091 176.117 -0.253 0.000 1.096 131 I CA 1.915 62.815 61.300 -0.666 0.000 1.358 131 I CB -0.138 37.496 38.000 -0.609 0.000 1.047 131 I HN 0.389 nan 8.210 nan 0.000 0.422 132 G N -0.458 108.245 108.800 -0.162 0.000 2.448 132 G HA2 -0.247 3.737 3.960 0.040 0.000 0.219 132 G HA3 -0.247 3.737 3.960 0.040 0.000 0.219 132 G C 1.388 176.190 174.900 -0.163 0.000 1.127 132 G CA 0.539 45.563 45.100 -0.125 0.000 0.766 132 G HN 0.579 nan 8.290 nan 0.000 0.552 133 Q N -0.669 118.959 119.800 -0.285 0.000 2.368 133 Q HA -0.060 4.304 4.340 0.040 0.000 0.210 133 Q C 1.061 176.694 176.000 -0.611 0.000 0.982 133 Q CA 0.785 56.288 55.803 -0.500 0.000 0.884 133 Q CB -0.168 28.148 28.738 -0.703 0.000 0.933 133 Q HN 0.671 nan 8.270 nan 0.000 0.460 134 F N -1.258 118.630 119.950 -0.103 0.000 2.661 134 F HA 0.354 4.905 4.527 0.040 0.000 0.306 134 F C 1.320 177.089 175.800 -0.051 0.000 1.094 134 F CA 0.091 58.056 58.000 -0.058 0.000 1.254 134 F CB 0.781 39.758 39.000 -0.038 0.000 1.040 134 F HN 0.026 nan 8.300 nan 0.000 0.562 135 G N 1.111 109.940 108.800 0.050 0.000 2.168 135 G HA2 -0.278 3.706 3.960 0.040 0.000 0.257 135 G HA3 -0.278 3.706 3.960 0.040 0.000 0.257 135 G C 0.436 175.377 174.900 0.068 0.000 0.997 135 G CA 0.566 45.686 45.100 0.033 0.000 0.708 135 G HN 0.643 nan 8.290 nan 0.000 0.520 136 V N -2.754 117.212 119.914 0.087 0.000 2.854 136 V HA 0.727 4.871 4.120 0.040 0.000 0.366 136 V C 1.675 177.852 176.094 0.139 0.000 1.322 136 V CA 0.821 63.228 62.300 0.178 0.000 1.243 136 V CB 0.109 32.064 31.823 0.220 0.000 1.337 136 V HN 0.682 nan 8.190 nan 0.000 0.585 137 G N 0.595 109.420 108.800 0.042 0.000 2.422 137 G HA2 -0.216 3.768 3.960 0.040 0.000 0.218 137 G HA3 -0.216 3.768 3.960 0.040 0.000 0.218 137 G C 1.100 176.007 174.900 0.012 0.000 1.140 137 G CA 1.078 46.174 45.100 -0.007 0.000 0.775 137 G HN 0.636 nan 8.290 nan 0.000 0.545 138 F N 1.148 121.003 119.950 -0.158 0.000 2.091 138 F HA -0.183 4.368 4.527 0.040 0.000 0.299 138 F C 2.279 177.935 175.800 -0.240 0.000 1.103 138 F CA 1.333 59.169 58.000 -0.274 0.000 1.228 138 F CB -0.292 38.422 39.000 -0.476 0.000 0.984 138 F HN 0.200 nan 8.300 nan 0.000 0.477 139 Y N 1.046 121.388 120.300 0.070 0.000 2.651 139 Y HA -0.193 4.380 4.550 0.038 0.000 0.293 139 Y C 2.751 178.658 175.900 0.012 0.000 1.151 139 Y CA 1.022 59.144 58.100 0.038 0.000 1.362 139 Y CB -1.392 37.131 38.460 0.104 0.000 0.973 139 Y HN 0.262 nan 8.280 nan 0.000 0.561 140 S N -0.828 114.886 115.700 0.024 0.000 2.481 140 S HA -0.072 4.422 4.470 0.040 0.000 0.231 140 S C 2.197 176.780 174.600 -0.028 0.000 0.996 140 S CA 0.437 58.658 58.200 0.034 0.000 0.942 140 S CB -0.482 62.731 63.200 0.021 0.000 0.768 140 S HN 0.386 nan 8.310 nan 0.000 0.520 141 A N 0.626 123.324 122.820 -0.204 0.000 2.070 141 A HA 0.017 4.361 4.320 0.040 0.000 0.220 141 A C 1.658 178.962 177.584 -0.467 0.000 1.159 141 A CA 0.960 52.765 52.037 -0.388 0.000 0.656 141 A CB -0.997 17.622 19.000 -0.635 0.000 0.800 141 A HN 0.626 nan 8.150 nan 0.000 0.453 142 Y N -0.296 119.910 120.300 -0.157 0.000 2.583 142 Y HA 0.088 4.661 4.550 0.039 0.000 0.293 142 Y C 1.830 177.690 175.900 -0.067 0.000 1.157 142 Y CA 0.383 58.436 58.100 -0.079 0.000 1.315 142 Y CB -0.308 38.148 38.460 -0.007 0.000 1.021 142 Y HN 0.222 nan 8.280 nan 0.000 0.536 143 L N -0.749 120.476 121.223 0.005 0.000 2.201 143 L HA -0.149 4.215 4.340 0.040 0.000 0.212 143 L C 1.827 178.645 176.870 -0.087 0.000 1.105 143 L CA 1.360 56.200 54.840 0.001 0.000 0.775 143 L CB -0.242 41.837 42.059 0.033 0.000 0.913 143 L HN 0.293 nan 8.230 nan 0.000 0.440 144 V N -5.701 114.056 119.914 -0.262 0.000 3.497 144 V HA 0.480 4.624 4.120 0.040 0.000 0.272 144 V C 0.642 176.577 176.094 -0.266 0.000 1.474 144 V CA -0.018 62.090 62.300 -0.320 0.000 1.025 144 V CB 0.128 31.520 31.823 -0.718 0.000 0.820 144 V HN 0.071 nan 8.190 nan 0.000 0.437 145 A N 1.572 124.211 122.820 -0.302 0.000 2.317 145 A HA 0.686 5.030 4.320 0.040 0.000 0.327 145 A C 0.953 178.479 177.584 -0.096 0.000 1.178 145 A CA 0.207 52.098 52.037 -0.242 0.000 0.817 145 A CB 1.133 19.897 19.000 -0.393 0.000 1.189 145 A HN 0.556 nan 8.150 nan 0.000 0.489 146 E N 1.764 121.970 120.200 0.011 0.000 2.190 146 E HA 0.047 4.421 4.350 0.040 0.000 0.191 146 E C 0.453 177.141 176.600 0.147 0.000 0.978 146 E CA 0.655 57.113 56.400 0.097 0.000 0.839 146 E CB 0.166 29.911 29.700 0.076 0.000 0.787 146 E HN 0.478 nan 8.360 nan 0.000 0.473 147 K N 0.965 121.436 120.400 0.118 0.000 2.482 147 K HA 0.404 4.748 4.320 0.040 0.000 0.251 147 K C -1.758 174.965 176.600 0.205 0.000 0.936 147 K CA -0.715 55.677 56.287 0.175 0.000 0.791 147 K CB 2.553 35.090 32.500 0.062 0.000 1.213 147 K HN -0.048 nan 8.250 nan 0.000 0.428 148 V N 2.697 122.735 119.914 0.206 0.000 2.495 148 V HA 0.490 4.634 4.120 0.040 0.000 0.298 148 V C -0.743 175.612 176.094 0.434 0.000 1.031 148 V CA -0.650 61.781 62.300 0.219 0.000 0.871 148 V CB 1.886 33.768 31.823 0.099 0.000 0.988 148 V HN 0.889 nan 8.190 nan 0.000 0.432 149 T N 3.439 118.221 114.554 0.381 0.000 2.840 149 T HA 0.552 4.926 4.350 0.040 0.000 0.287 149 T C -0.577 174.346 174.700 0.371 0.000 0.991 149 T CA -0.491 61.854 62.100 0.408 0.000 0.964 149 T CB 1.637 70.703 68.868 0.331 0.000 0.954 149 T HN 0.309 nan 8.240 nan 0.000 0.438 150 V N 5.042 125.249 119.914 0.488 0.000 2.347 150 V HA 0.429 4.573 4.120 0.040 0.000 0.280 150 V C -0.298 175.938 176.094 0.236 0.000 1.021 150 V CA -0.885 61.584 62.300 0.281 0.000 0.847 150 V CB 0.960 32.846 31.823 0.106 0.000 0.990 150 V HN 0.744 nan 8.190 nan 0.000 0.444 151 I N 4.075 124.735 120.570 0.151 0.000 2.359 151 I HA 0.556 4.750 4.170 0.040 0.000 0.294 151 I C 0.196 176.368 176.117 0.092 0.000 0.987 151 I CA 0.091 61.470 61.300 0.131 0.000 1.225 151 I CB 1.459 39.519 38.000 0.098 0.000 1.366 151 I HN 0.604 nan 8.210 nan 0.000 0.466 152 T N 5.519 120.140 114.554 0.112 0.000 2.933 152 T HA 0.513 4.887 4.350 0.040 0.000 0.305 152 T C -1.033 173.733 174.700 0.110 0.000 1.092 152 T CA -0.669 61.482 62.100 0.086 0.000 1.008 152 T CB 1.648 70.556 68.868 0.067 0.000 1.102 152 T HN 0.617 nan 8.240 nan 0.000 0.469 153 K N 2.905 123.351 120.400 0.077 0.000 2.545 153 K HA 0.419 4.763 4.320 0.040 0.000 0.252 153 K C -1.377 175.280 176.600 0.096 0.000 0.948 153 K CA -0.733 55.604 56.287 0.084 0.000 0.827 153 K CB 0.691 33.212 32.500 0.034 0.000 1.128 153 K HN 0.657 nan 8.250 nan 0.000 0.429 154 H N 4.067 123.161 119.070 0.040 0.000 2.467 154 H HA 0.344 4.924 4.556 0.040 0.000 0.326 154 H C -0.652 174.689 175.328 0.022 0.000 1.094 154 H CA -0.497 55.566 56.048 0.024 0.000 1.253 154 H CB 0.937 30.720 29.762 0.035 0.000 1.439 154 H HN 0.694 nan 8.280 nan 0.000 0.479 155 N N 3.836 122.560 118.700 0.039 0.000 2.292 155 N HA -0.100 4.664 4.740 0.040 0.000 0.258 155 N C -0.387 175.372 175.510 0.416 0.000 1.261 155 N CA 0.922 54.049 53.050 0.129 0.000 0.845 155 N CB 0.496 38.988 38.487 0.008 0.000 1.064 155 N HN 0.569 nan 8.380 nan 0.000 0.471 156 D N 1.103 121.634 120.400 0.218 0.000 2.440 156 D HA 0.196 4.860 4.640 0.040 0.000 0.252 156 D C -0.921 175.441 176.300 0.104 0.000 1.180 156 D CA -0.296 53.780 54.000 0.127 0.000 0.894 156 D CB 1.325 42.166 40.800 0.069 0.000 1.111 156 D HN 0.414 nan 8.370 nan 0.000 0.544 157 D N 1.072 121.544 120.400 0.121 0.000 2.585 157 D HA 0.222 4.886 4.640 0.040 0.000 0.254 157 D C -0.048 176.285 176.300 0.055 0.000 1.067 157 D CA -0.324 53.747 54.000 0.120 0.000 1.090 157 D CB 1.685 42.602 40.800 0.196 0.000 1.408 157 D HN 0.032 nan 8.370 nan 0.000 0.554 158 E N 0.100 120.273 120.200 -0.045 0.000 2.416 158 E HA 0.066 4.440 4.350 0.040 0.000 0.254 158 E C -0.232 176.126 176.600 -0.403 0.000 1.241 158 E CA -0.073 56.154 56.400 -0.288 0.000 0.969 158 E CB 0.246 29.664 29.700 -0.471 0.000 0.999 158 E HN 0.372 nan 8.360 nan 0.000 0.481 159 Q N 0.587 120.172 119.800 -0.359 0.000 2.259 159 Q HA 0.273 4.637 4.340 0.040 0.000 0.249 159 Q C -1.378 174.419 176.000 -0.338 0.000 0.914 159 Q CA -0.229 55.447 55.803 -0.212 0.000 0.904 159 Q CB 0.490 29.176 28.738 -0.086 0.000 1.213 159 Q HN 0.363 nan 8.270 nan 0.000 0.428 160 Y N 0.583 120.924 120.300 0.069 0.000 2.605 160 Y HA 0.711 5.285 4.550 0.040 0.000 0.343 160 Y C -0.560 175.411 175.900 0.119 0.000 1.036 160 Y CA -1.008 57.148 58.100 0.092 0.000 1.065 160 Y CB 2.407 40.926 38.460 0.099 0.000 1.288 160 Y HN 0.693 nan 8.280 nan 0.000 0.481 161 A N 1.341 124.359 122.820 0.330 0.000 2.340 161 A HA 0.471 4.815 4.320 0.040 0.000 0.297 161 A C -1.866 175.921 177.584 0.338 0.000 1.195 161 A CA -0.515 51.691 52.037 0.282 0.000 0.769 161 A CB 0.192 19.311 19.000 0.197 0.000 1.163 161 A HN 0.801 nan 8.150 nan 0.000 0.472 162 W N 2.065 123.455 121.300 0.150 0.000 2.381 162 W HA 0.630 5.314 4.660 0.041 0.000 0.329 162 W C 0.038 176.669 176.519 0.188 0.000 1.157 162 W CA 0.097 57.534 57.345 0.153 0.000 1.240 162 W CB 0.811 30.299 29.460 0.047 0.000 1.199 162 W HN 0.745 nan 8.180 nan 0.000 0.579 163 E N 3.437 123.417 120.200 -0.368 0.000 2.363 163 E HA 0.454 4.828 4.350 0.040 0.000 0.281 163 E C -1.828 174.409 176.600 -0.606 0.000 0.953 163 E CA -0.609 55.618 56.400 -0.287 0.000 0.778 163 E CB 1.935 31.624 29.700 -0.018 0.000 1.220 163 E HN 0.257 nan 8.360 nan 0.000 0.431 164 S N 1.575 117.097 115.700 -0.297 0.000 2.535 164 S HA 0.404 4.898 4.470 0.040 0.000 0.272 164 S C -1.108 173.655 174.600 0.271 0.000 1.149 164 S CA -0.529 57.664 58.200 -0.012 0.000 0.888 164 S CB 1.762 65.056 63.200 0.156 0.000 1.110 164 S HN 0.324 nan 8.310 nan 0.000 0.463 165 S N 2.656 118.498 115.700 0.236 0.000 2.562 165 S HA 0.653 5.147 4.470 0.040 0.000 0.246 165 S C 0.604 175.341 174.600 0.228 0.000 1.056 165 S CA 0.234 58.594 58.200 0.267 0.000 1.042 165 S CB -0.191 63.096 63.200 0.145 0.000 0.822 165 S HN 1.559 nan 8.310 nan 0.000 0.465 166 A N 0.990 123.947 122.820 0.228 0.000 5.953 166 A HA 0.133 4.476 4.320 0.040 0.000 0.267 166 A C 1.361 179.036 177.584 0.152 0.000 2.116 166 A CA 0.550 52.630 52.037 0.072 0.000 0.711 166 A CB -1.743 17.177 19.000 -0.132 0.000 1.100 166 A HN 1.817 nan 8.150 nan 0.000 0.364 167 G N -2.441 106.408 108.800 0.082 0.000 2.155 167 G HA2 0.324 4.308 3.960 0.040 0.000 0.257 167 G HA3 0.324 4.308 3.960 0.040 0.000 0.257 167 G C 1.381 176.362 174.900 0.134 0.000 0.983 167 G CA 1.080 46.234 45.100 0.090 0.000 0.676 167 G HN 3.201 nan 8.290 nan 0.000 0.528 168 G N -2.140 106.807 108.800 0.246 0.000 2.232 168 G HA2 0.199 4.183 3.960 0.040 0.000 0.226 168 G HA3 0.199 4.183 3.960 0.040 0.000 0.226 168 G C 0.588 175.708 174.900 0.366 0.000 0.996 168 G CA 1.309 46.592 45.100 0.305 0.000 0.626 168 G HN 2.565 nan 8.290 nan 0.000 0.509 169 S N -0.316 115.534 115.700 0.250 0.000 2.595 169 S HA 0.913 5.407 4.470 0.040 0.000 0.281 169 S C -0.707 173.798 174.600 -0.158 0.000 1.117 169 S CA -0.203 57.939 58.200 -0.096 0.000 0.873 169 S CB 2.645 65.769 63.200 -0.126 0.000 1.108 169 S HN 1.777 nan 8.310 nan 0.000 0.477 170 F N -0.897 118.767 119.950 -0.476 0.000 2.613 170 F HA 0.886 5.438 4.527 0.041 0.000 0.314 170 F C -0.619 174.998 175.800 -0.305 0.000 1.075 170 F CA -0.656 57.037 58.000 -0.512 0.000 0.945 170 F CB 1.340 39.837 39.000 -0.839 0.000 1.310 170 F HN 0.808 nan 8.300 nan 0.000 0.467 171 T N -0.066 114.422 114.554 -0.111 0.000 2.885 171 T HA 0.808 5.182 4.350 0.040 0.000 0.285 171 T C -1.346 173.435 174.700 0.135 0.000 1.019 171 T CA -0.791 61.298 62.100 -0.019 0.000 1.010 171 T CB 1.567 70.402 68.868 -0.054 0.000 1.022 171 T HN 0.738 nan 8.240 nan 0.000 0.466 172 V N 3.175 123.261 119.914 0.287 0.000 2.588 172 V HA 0.752 4.896 4.120 0.040 0.000 0.304 172 V C -0.128 176.119 176.094 0.255 0.000 1.042 172 V CA -1.019 61.477 62.300 0.326 0.000 0.877 172 V CB 1.622 33.695 31.823 0.417 0.000 0.996 172 V HN 1.145 nan 8.190 nan 0.000 0.425 173 R N 1.386 122.034 120.500 0.246 0.000 2.771 173 R HA 0.727 5.091 4.340 0.040 0.000 0.274 173 R C -0.284 176.188 176.300 0.286 0.000 0.987 173 R CA -0.597 55.631 56.100 0.214 0.000 0.908 173 R CB 1.757 32.137 30.300 0.132 0.000 1.213 173 R HN 0.647 nan 8.270 nan 0.000 0.468 174 T N -0.951 113.743 114.554 0.234 0.000 2.926 174 T HA 0.066 4.439 4.350 0.040 0.000 0.307 174 T C -0.105 174.622 174.700 0.046 0.000 1.059 174 T CA -0.315 61.839 62.100 0.089 0.000 1.122 174 T CB 0.942 69.781 68.868 -0.049 0.000 0.972 174 T HN 0.643 nan 8.240 nan 0.000 0.545 175 D N 0.465 120.860 120.400 -0.008 0.000 2.175 175 D HA 0.420 5.084 4.640 0.040 0.000 0.248 175 D C 1.057 177.354 176.300 -0.006 0.000 1.047 175 D CA -0.374 53.638 54.000 0.021 0.000 0.883 175 D CB 1.456 42.282 40.800 0.043 0.000 1.180 175 D HN 0.733 nan 8.370 nan 0.000 0.438 176 T N -0.260 114.302 114.554 0.013 0.000 3.043 176 T HA 0.365 4.739 4.350 0.040 0.000 0.272 176 T C 1.197 175.906 174.700 0.014 0.000 0.990 176 T CA -0.119 61.984 62.100 0.007 0.000 0.897 176 T CB 0.063 68.936 68.868 0.009 0.000 1.111 176 T HN 0.343 nan 8.240 nan 0.000 0.529 177 G N 1.529 110.343 108.800 0.024 0.000 2.504 177 G HA2 0.243 4.227 3.960 0.040 0.000 0.291 177 G HA3 0.243 4.227 3.960 0.040 0.000 0.291 177 G C -0.140 174.772 174.900 0.021 0.000 1.345 177 G CA -0.481 44.636 45.100 0.028 0.000 1.090 177 G HN 0.465 nan 8.290 nan 0.000 0.591 178 E N 0.561 120.775 120.200 0.024 0.000 2.480 178 E HA 0.220 4.594 4.350 0.040 0.000 0.258 178 E C -1.876 174.735 176.600 0.017 0.000 0.984 178 E CA -0.896 55.517 56.400 0.021 0.000 0.930 178 E CB 0.231 29.947 29.700 0.026 0.000 0.936 178 E HN 0.090 nan 8.360 nan 0.000 0.466 179 P HA -0.018 nan 4.420 nan 0.000 0.267 179 P C -0.301 177.007 177.300 0.013 0.000 1.201 179 P CA 0.578 63.682 63.100 0.007 0.000 0.775 179 P CB 0.331 32.033 31.700 0.004 0.000 0.854 180 M N -0.200 119.406 119.600 0.010 0.000 2.747 180 M HA 0.419 4.923 4.480 0.040 0.000 0.402 180 M C 0.854 177.158 176.300 0.006 0.000 1.238 180 M CA 0.035 55.343 55.300 0.013 0.000 0.877 180 M CB 0.439 33.049 32.600 0.016 0.000 1.424 180 M HN 0.488 nan 8.290 nan 0.000 0.511 181 G N 2.601 111.402 108.800 0.001 0.000 5.206 181 G HA2 -0.337 3.647 3.960 0.040 0.000 0.328 181 G HA3 -0.337 3.647 3.960 0.040 0.000 0.328 181 G C 0.079 174.968 174.900 -0.018 0.000 1.382 181 G CA 0.764 45.859 45.100 -0.008 0.000 0.994 181 G HN 0.823 nan 8.290 nan 0.000 0.800 182 R N 0.143 120.625 120.500 -0.030 0.000 2.664 182 R HA 0.571 4.935 4.340 0.040 0.000 0.266 182 R C -0.154 176.116 176.300 -0.050 0.000 1.046 182 R CA 0.714 56.789 56.100 -0.043 0.000 0.885 182 R CB 0.983 31.239 30.300 -0.073 0.000 1.254 182 R HN 2.438 nan 8.270 nan 0.000 0.465 183 G N 0.630 109.403 108.800 -0.046 0.000 2.357 183 G HA2 0.160 4.144 3.960 0.040 0.000 0.289 183 G HA3 0.160 4.144 3.960 0.040 0.000 0.289 183 G C -1.644 173.242 174.900 -0.023 0.000 1.302 183 G CA -0.472 44.599 45.100 -0.048 0.000 0.936 183 G HN 0.579 nan 8.290 nan 0.000 0.513 184 T N 0.522 115.059 114.554 -0.029 0.000 2.952 184 T HA 0.636 5.010 4.350 0.040 0.000 0.305 184 T C -0.671 174.022 174.700 -0.012 0.000 1.064 184 T CA -0.643 61.446 62.100 -0.018 0.000 1.008 184 T CB 2.068 70.910 68.868 -0.043 0.000 1.078 184 T HN 0.575 nan 8.240 nan 0.000 0.459 185 K N 2.184 122.589 120.400 0.007 0.000 2.358 185 K HA 0.670 5.014 4.320 0.040 0.000 0.260 185 K C -1.123 175.493 176.600 0.026 0.000 0.956 185 K CA -0.665 55.625 56.287 0.005 0.000 0.834 185 K CB 1.613 34.119 32.500 0.011 0.000 1.102 185 K HN 0.327 nan 8.250 nan 0.000 0.431 186 V N 5.852 125.776 119.914 0.017 0.000 2.370 186 V HA 0.409 4.553 4.120 0.040 0.000 0.283 186 V C -0.156 175.934 176.094 -0.006 0.000 1.023 186 V CA -0.738 61.589 62.300 0.045 0.000 0.857 186 V CB 1.191 33.049 31.823 0.060 0.000 0.985 186 V HN 0.633 nan 8.190 nan 0.000 0.443 187 I N 6.182 126.746 120.570 -0.011 0.000 2.355 187 I HA 0.427 4.621 4.170 0.040 0.000 0.288 187 I C -0.567 175.431 176.117 -0.198 0.000 0.999 187 I CA -0.377 60.848 61.300 -0.125 0.000 1.163 187 I CB 1.428 39.344 38.000 -0.141 0.000 1.316 187 I HN 0.356 nan 8.210 nan 0.000 0.454 188 L N 5.923 127.005 121.223 -0.235 0.000 2.272 188 L HA 0.386 4.750 4.340 0.040 0.000 0.289 188 L C -0.080 176.612 176.870 -0.297 0.000 1.032 188 L CA -0.639 54.056 54.840 -0.243 0.000 0.810 188 L CB 0.438 42.349 42.059 -0.247 0.000 1.205 188 L HN 0.501 nan 8.230 nan 0.000 0.422 189 H N 5.431 124.461 119.070 -0.067 0.000 2.911 189 H HA 0.309 4.889 4.556 0.040 0.000 0.273 189 H C -0.138 175.153 175.328 -0.062 0.000 1.157 189 H CA -0.346 55.679 56.048 -0.038 0.000 1.402 189 H CB 0.704 30.461 29.762 -0.007 0.000 1.463 189 H HN 0.427 nan 8.280 nan 0.000 0.475 190 L N 2.669 123.901 121.223 0.014 0.000 2.439 190 L HA 0.196 4.559 4.340 0.040 0.000 0.261 190 L C 0.910 177.791 176.870 0.018 0.000 1.153 190 L CA -0.526 54.298 54.840 -0.027 0.000 0.808 190 L CB 0.747 42.794 42.059 -0.021 0.000 1.126 190 L HN 0.370 nan 8.230 nan 0.000 0.460 191 K N 0.869 121.274 120.400 0.008 0.000 2.219 191 K HA 0.047 4.391 4.320 0.040 0.000 0.258 191 K C 0.775 177.395 176.600 0.033 0.000 1.008 191 K CA -0.322 55.982 56.287 0.028 0.000 0.928 191 K CB 0.631 33.149 32.500 0.030 0.000 0.983 191 K HN 0.451 nan 8.250 nan 0.000 0.484 192 E N 1.091 121.312 120.200 0.035 0.000 2.130 192 E HA -0.237 4.137 4.350 0.040 0.000 0.196 192 E C 0.833 177.450 176.600 0.029 0.000 0.998 192 E CA 1.912 58.330 56.400 0.031 0.000 0.806 192 E CB 0.029 29.746 29.700 0.029 0.000 0.738 192 E HN 0.591 nan 8.360 nan 0.000 0.459 193 D N -0.854 119.566 120.400 0.034 0.000 2.340 193 D HA -0.057 4.607 4.640 0.040 0.000 0.217 193 D C 0.681 177.002 176.300 0.035 0.000 1.081 193 D CA 0.183 54.201 54.000 0.031 0.000 0.842 193 D CB 0.212 41.035 40.800 0.039 0.000 0.934 193 D HN 0.034 nan 8.370 nan 0.000 0.511 194 Q N 0.173 120.004 119.800 0.052 0.000 2.172 194 Q HA 0.089 4.453 4.340 0.040 0.000 0.217 194 Q C 1.093 177.142 176.000 0.080 0.000 0.832 194 Q CA 0.244 56.108 55.803 0.102 0.000 1.010 194 Q CB 0.459 29.302 28.738 0.174 0.000 1.133 194 Q HN 0.466 nan 8.270 nan 0.000 0.489 195 T N -2.013 112.554 114.554 0.020 0.000 3.139 195 T HA -0.159 4.215 4.350 0.040 0.000 0.267 195 T C 1.472 176.148 174.700 -0.039 0.000 1.164 195 T CA 1.159 63.266 62.100 0.012 0.000 1.075 195 T CB -0.042 68.830 68.868 0.007 0.000 0.904 195 T HN 0.536 nan 8.240 nan 0.000 0.540 196 E N 0.573 120.681 120.200 -0.155 0.000 2.150 196 E HA -0.200 4.174 4.350 0.040 0.000 0.193 196 E C 0.970 177.402 176.600 -0.279 0.000 0.985 196 E CA 0.872 57.113 56.400 -0.265 0.000 0.814 196 E CB -0.700 28.761 29.700 -0.397 0.000 0.752 196 E HN 0.674 nan 8.360 nan 0.000 0.466 197 Y N 1.057 121.391 120.300 0.057 0.000 2.553 197 Y HA 0.146 4.718 4.550 0.037 0.000 0.303 197 Y C 1.538 177.481 175.900 0.071 0.000 1.194 197 Y CA 0.335 58.495 58.100 0.101 0.000 1.305 197 Y CB -0.105 38.464 38.460 0.182 0.000 1.045 197 Y HN 0.044 nan 8.280 nan 0.000 0.514 198 L N -0.798 120.492 121.223 0.112 0.000 2.607 198 L HA 0.140 4.504 4.340 0.040 0.000 0.228 198 L C 0.415 177.316 176.870 0.052 0.000 1.123 198 L CA 0.058 54.946 54.840 0.080 0.000 0.890 198 L CB 0.086 42.177 42.059 0.052 0.000 1.103 198 L HN -0.060 nan 8.230 nan 0.000 0.468 199 E N 0.823 121.040 120.200 0.029 0.000 2.289 199 E HA -0.021 4.353 4.350 0.040 0.000 0.278 199 E C 1.011 177.628 176.600 0.027 0.000 1.032 199 E CA -0.027 56.380 56.400 0.012 0.000 0.854 199 E CB 1.274 30.962 29.700 -0.020 0.000 1.046 199 E HN 0.140 nan 8.360 nan 0.000 0.409 200 E N 4.282 124.498 120.200 0.025 0.000 2.049 200 E HA -0.335 4.039 4.350 0.040 0.000 0.198 200 E C 1.390 178.001 176.600 0.018 0.000 1.007 200 E CA 2.057 58.473 56.400 0.027 0.000 0.809 200 E CB 0.108 29.821 29.700 0.022 0.000 0.749 200 E HN 0.562 nan 8.360 nan 0.000 0.450 201 R N -0.214 120.289 120.500 0.005 0.000 2.148 201 R HA -0.055 4.309 4.340 0.040 0.000 0.227 201 R C 2.430 178.729 176.300 -0.001 0.000 1.103 201 R CA 1.161 57.259 56.100 -0.002 0.000 0.983 201 R CB -0.375 29.919 30.300 -0.010 0.000 0.874 201 R HN 0.016 nan 8.270 nan 0.000 0.451 202 R N 1.807 122.308 120.500 0.002 0.000 2.061 202 R HA -0.042 4.322 4.340 0.040 0.000 0.230 202 R C 2.060 178.390 176.300 0.050 0.000 1.140 202 R CA 1.471 57.575 56.100 0.007 0.000 0.940 202 R CB -0.639 29.643 30.300 -0.029 0.000 0.839 202 R HN 0.149 nan 8.270 nan 0.000 0.429 203 I N 1.326 121.939 120.570 0.072 0.000 2.185 203 I HA -0.294 3.900 4.170 0.040 0.000 0.246 203 I C 2.183 178.317 176.117 0.027 0.000 1.088 203 I CA 1.595 62.939 61.300 0.073 0.000 1.347 203 I CB -1.121 36.922 38.000 0.073 0.000 1.041 203 I HN 0.257 nan 8.210 nan 0.000 0.415 204 K N 0.224 120.632 120.400 0.014 0.000 2.148 204 K HA -0.188 4.156 4.320 0.040 0.000 0.204 204 K C 2.127 178.712 176.600 -0.025 0.000 1.050 204 K CA 1.091 57.373 56.287 -0.008 0.000 0.942 204 K CB 0.023 32.518 32.500 -0.007 0.000 0.724 204 K HN 0.373 nan 8.250 nan 0.000 0.446 205 E N 0.612 120.802 120.200 -0.017 0.000 2.072 205 E HA -0.161 4.213 4.350 0.040 0.000 0.190 205 E C 1.825 178.396 176.600 -0.049 0.000 0.982 205 E CA 0.938 57.318 56.400 -0.035 0.000 0.803 205 E CB 0.048 29.733 29.700 -0.024 0.000 0.755 205 E HN 0.260 nan 8.360 nan 0.000 0.453 206 I N 0.458 121.020 120.570 -0.012 0.000 2.353 206 I HA -0.200 3.994 4.170 0.040 0.000 0.248 206 I C 2.334 178.427 176.117 -0.040 0.000 1.119 206 I CA 0.408 61.703 61.300 -0.008 0.000 1.417 206 I CB 0.003 38.028 38.000 0.042 0.000 1.078 206 I HN 0.029 nan 8.210 nan 0.000 0.421 207 V N 0.905 120.792 119.914 -0.045 0.000 2.307 207 V HA -0.280 3.864 4.120 0.040 0.000 0.245 207 V C 2.529 178.568 176.094 -0.090 0.000 1.045 207 V CA 1.844 64.111 62.300 -0.056 0.000 1.024 207 V CB -0.607 31.189 31.823 -0.045 0.000 0.651 207 V HN 0.377 nan 8.190 nan 0.000 0.449 208 K N -0.018 120.320 120.400 -0.103 0.000 2.074 208 K HA -0.252 4.092 4.320 0.040 0.000 0.209 208 K C 2.325 178.818 176.600 -0.179 0.000 1.048 208 K CA 1.563 57.763 56.287 -0.143 0.000 0.926 208 K CB -0.104 32.327 32.500 -0.116 0.000 0.713 208 K HN 0.159 nan 8.250 nan 0.000 0.444 209 K N -0.664 119.619 120.400 -0.196 0.000 2.243 209 K HA -0.071 4.273 4.320 0.040 0.000 0.201 209 K C 1.057 177.448 176.600 -0.348 0.000 1.051 209 K CA 1.255 57.356 56.287 -0.309 0.000 0.970 209 K CB 0.257 32.490 32.500 -0.446 0.000 0.755 209 K HN 0.343 nan 8.250 nan 0.000 0.465 210 H N -2.040 116.984 119.070 -0.077 0.000 3.360 210 H HA 0.297 4.866 4.556 0.022 0.000 0.262 210 H C -0.004 175.283 175.328 -0.069 0.000 1.149 210 H CA -0.000 56.010 56.048 -0.064 0.000 1.181 210 H CB 1.156 30.877 29.762 -0.069 0.000 1.564 210 H HN -0.094 nan 8.280 nan 0.000 0.565 211 S N 0.555 116.261 115.700 0.010 0.000 2.901 211 S HA 0.090 4.584 4.470 0.040 0.000 0.248 211 S C 1.391 175.931 174.600 -0.099 0.000 1.021 211 S CA -0.223 57.966 58.200 -0.018 0.000 1.090 211 S CB 1.232 64.419 63.200 -0.022 0.000 1.039 211 S HN 0.271 nan 8.310 nan 0.000 0.514 212 Q N 0.096 119.768 119.800 -0.212 0.000 2.226 212 Q HA 0.020 4.384 4.340 0.040 0.000 0.204 212 Q C 0.071 175.698 176.000 -0.622 0.000 0.975 212 Q CA 1.499 56.984 55.803 -0.530 0.000 0.866 212 Q CB 0.058 28.262 28.738 -0.890 0.000 0.915 212 Q HN 0.558 nan 8.270 nan 0.000 0.440 213 F N -0.566 119.386 119.950 0.005 0.000 2.724 213 F HA 0.224 4.768 4.527 0.029 0.000 0.310 213 F C 0.101 175.898 175.800 -0.005 0.000 1.107 213 F CA -0.850 57.147 58.000 -0.004 0.000 1.218 213 F CB 0.478 39.472 39.000 -0.009 0.000 1.042 213 F HN -0.114 nan 8.300 nan 0.000 0.540 214 I N 0.711 121.364 120.570 0.137 0.000 3.055 214 I HA -0.120 4.074 4.170 0.040 0.000 0.308 214 I C 1.619 177.783 176.117 0.079 0.000 1.224 214 I CA 0.513 61.886 61.300 0.122 0.000 1.443 214 I CB -0.309 37.764 38.000 0.121 0.000 1.318 214 I HN 0.300 nan 8.210 nan 0.000 0.577 215 G N 5.978 114.766 108.800 -0.019 0.000 3.782 215 G HA2 0.322 4.306 3.960 0.040 0.000 0.288 215 G HA3 0.322 4.306 3.960 0.040 0.000 0.288 215 G C -0.548 173.970 174.900 -0.636 0.000 1.300 215 G CA 0.071 44.990 45.100 -0.302 0.000 1.261 215 G HN 0.495 nan 8.290 nan 0.000 0.591 216 Y N -0.804 119.526 120.300 0.050 0.000 2.474 216 Y HA 0.329 4.902 4.550 0.039 0.000 0.326 216 Y C -2.300 173.638 175.900 0.063 0.000 1.160 216 Y CA -2.206 55.927 58.100 0.055 0.000 1.056 216 Y CB 1.821 40.311 38.460 0.051 0.000 1.330 216 Y HN -0.033 nan 8.280 nan 0.000 0.447 217 P HA 0.250 nan 4.420 nan 0.000 0.268 217 P C -0.609 176.780 177.300 0.148 0.000 1.205 217 P CA 0.360 63.550 63.100 0.151 0.000 0.771 217 P CB 1.023 32.804 31.700 0.136 0.000 0.858 218 I N 2.241 122.868 120.570 0.095 0.000 2.382 218 I HA 0.195 4.389 4.170 0.040 0.000 0.286 218 I C 0.201 176.355 176.117 0.062 0.000 1.002 218 I CA -0.340 61.004 61.300 0.073 0.000 1.135 218 I CB 1.597 39.627 38.000 0.050 0.000 1.288 218 I HN 0.146 nan 8.210 nan 0.000 0.448 219 T N 6.973 121.575 114.554 0.079 0.000 2.749 219 T HA 0.345 4.719 4.350 0.040 0.000 0.287 219 T C -0.340 174.481 174.700 0.201 0.000 0.970 219 T CA -0.375 61.798 62.100 0.122 0.000 0.980 219 T CB 1.373 70.339 68.868 0.163 0.000 0.924 219 T HN 0.229 nan 8.240 nan 0.000 0.456 220 L N 5.395 126.710 121.223 0.153 0.000 2.268 220 L HA 0.474 4.838 4.340 0.040 0.000 0.289 220 L C -0.912 176.113 176.870 0.258 0.000 1.064 220 L CA -0.489 54.454 54.840 0.173 0.000 0.824 220 L CB -0.683 41.427 42.059 0.085 0.000 1.202 220 L HN 0.412 nan 8.230 nan 0.000 0.433 221 F N 4.640 124.579 119.950 -0.018 0.000 2.518 221 F HA 0.312 4.863 4.527 0.039 0.000 0.359 221 F C 0.722 176.518 175.800 -0.007 0.000 1.118 221 F CA -0.111 57.879 58.000 -0.016 0.000 1.287 221 F CB 0.762 39.753 39.000 -0.015 0.000 1.132 221 F HN 0.409 nan 8.300 nan 0.000 0.587 222 V N 0.512 120.486 119.914 0.101 0.000 2.966 222 V HA 0.580 4.724 4.120 0.040 0.000 0.317 222 V C -0.208 175.926 176.094 0.067 0.000 1.070 222 V CA -0.904 61.434 62.300 0.063 0.000 1.008 222 V CB 1.705 33.536 31.823 0.013 0.000 1.070 222 V HN 0.689 nan 8.190 nan 0.000 0.457 223 E N 1.592 121.823 120.200 0.051 0.000 2.242 223 E HA 0.755 5.129 4.350 0.040 0.000 0.275 223 E C -0.084 176.533 176.600 0.029 0.000 1.002 223 E CA -0.218 56.211 56.400 0.048 0.000 0.841 223 E CB 1.814 31.540 29.700 0.043 0.000 1.109 223 E HN 1.080 nan 8.360 nan 0.000 0.394 224 K N 0.000 120.417 120.400 0.028 0.000 2.780 224 K HA 0.000 4.344 4.320 0.040 0.000 0.191 224 K CA 0.000 nan 56.287 nan 0.000 0.838 224 K CB 0.000 nan 32.500 nan 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543