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 1yco_1_B DATA FIRST_RESID 1 DATA SEQUENCE MITVSIAGGS QPEILQLVKK ALKEAEQPLQ FIVFDTNENL DTENLWKYVH DATA SEQUENCE CSDEAAVAQE AVSLVATGQA QILLKGIIQT HTLLKEMLKS EXXXXXXPIL DATA SEQUENCE SHVAMVELPA GKTFLLTDCA MNIAPTQATL IEIVENAKEV AQKLGLHHPK DATA SEQUENCE IALLSAAXNF NPKMPSSVLA KEVTAHFNDQ QEATVFGPLS LDLATSEEAV DATA SEQUENCE AHKRYSGPIM GDADILVVPT IDVGNCLYKS LTLFGHAKVG GTIVGTKVPV DATA SEQUENCE VLTSRSDSTE SKFHSLRFAM RQVH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 I N 1.679 122.231 120.570 -0.030 0.000 2.406 2 I HA 0.564 4.734 4.170 0.000 0.000 0.290 2 I C -0.677 175.361 176.117 -0.133 0.000 0.999 2 I CA -0.733 60.530 61.300 -0.061 0.000 1.124 2 I CB 2.361 40.330 38.000 -0.052 0.000 1.289 2 I HN 0.787 nan 8.210 nan 0.000 0.441 3 T N 5.703 120.187 114.554 -0.117 0.000 2.771 3 T HA 0.461 4.811 4.350 0.000 0.000 0.281 3 T C -0.184 174.427 174.700 -0.149 0.000 0.982 3 T CA -0.462 61.554 62.100 -0.140 0.000 0.978 3 T CB 1.663 70.495 68.868 -0.060 0.000 0.930 3 T HN 0.175 nan 8.240 nan 0.000 0.447 4 V N 3.036 122.810 119.914 -0.234 0.000 2.417 4 V HA 0.517 4.637 4.120 0.000 0.000 0.291 4 V C 0.316 176.436 176.094 0.043 0.000 1.024 4 V CA -0.793 61.437 62.300 -0.117 0.000 0.861 4 V CB 1.745 33.458 31.823 -0.184 0.000 0.985 4 V HN 0.909 nan 8.190 nan 0.000 0.436 5 S N 6.082 121.835 115.700 0.088 0.000 2.438 5 S HA 0.654 5.124 4.470 0.000 0.000 0.293 5 S C -0.574 174.129 174.600 0.171 0.000 1.141 5 S CA -0.498 57.809 58.200 0.180 0.000 1.080 5 S CB 0.099 63.399 63.200 0.166 0.000 0.978 5 S HN 0.539 nan 8.310 nan 0.000 0.479 6 I N 4.317 125.006 120.570 0.198 0.000 2.362 6 I HA 0.424 4.594 4.170 0.000 0.000 0.289 6 I C 0.294 176.499 176.117 0.146 0.000 0.994 6 I CA -0.792 60.583 61.300 0.125 0.000 1.158 6 I CB 1.580 39.608 38.000 0.047 0.000 1.315 6 I HN 0.717 nan 8.210 nan 0.000 0.451 7 A N 4.844 127.713 122.820 0.082 0.000 2.310 7 A HA 0.567 4.887 4.320 0.000 0.000 0.300 7 A C 0.984 178.590 177.584 0.038 0.000 1.269 7 A CA 0.203 52.271 52.037 0.052 0.000 0.909 7 A CB -0.164 18.828 19.000 -0.014 0.000 1.144 7 A HN 1.177 nan 8.150 nan 0.000 0.540 8 G N 1.910 110.739 108.800 0.048 0.000 2.324 8 G HA2 -0.006 3.954 3.960 0.000 0.000 0.292 8 G HA3 -0.006 3.954 3.960 0.000 0.000 0.292 8 G C 0.678 175.579 174.900 0.002 0.000 1.079 8 G CA 0.415 45.535 45.100 0.032 0.000 1.026 8 G HN 1.823 nan 8.290 nan 0.000 0.506 9 G N -0.835 107.925 108.800 -0.066 0.000 3.605 9 G HA2 0.407 4.368 3.960 0.000 0.000 0.277 9 G HA3 0.407 4.368 3.960 0.000 0.000 0.277 9 G C 0.703 175.458 174.900 -0.241 0.000 1.093 9 G CA 0.950 45.959 45.100 -0.152 0.000 0.821 9 G HN 1.055 nan 8.290 nan 0.000 0.532 10 S N 0.859 116.518 115.700 -0.068 0.000 3.548 10 S HA 0.381 4.851 4.470 0.000 0.000 0.195 10 S C -0.229 174.477 174.600 0.177 0.000 1.432 10 S CA -0.414 57.851 58.200 0.110 0.000 1.087 10 S CB -0.228 63.106 63.200 0.225 0.000 1.337 10 S HN 0.289 nan 8.310 nan 0.000 0.505 11 Q N 2.006 121.914 119.800 0.179 0.000 2.397 11 Q HA 0.366 4.706 4.340 0.000 0.000 0.275 11 Q C -2.051 174.037 176.000 0.147 0.000 1.090 11 Q CA -2.145 53.737 55.803 0.131 0.000 0.809 11 Q CB 1.623 30.410 28.738 0.081 0.000 1.362 11 Q HN 0.161 nan 8.270 nan 0.000 0.431 12 P HA -0.267 nan 4.420 nan 0.000 0.216 12 P C 0.983 178.314 177.300 0.052 0.000 1.153 12 P CA 1.516 64.651 63.100 0.057 0.000 0.858 12 P CB 0.505 32.219 31.700 0.024 0.000 0.789 13 E N -0.483 119.746 120.200 0.048 0.000 2.070 13 E HA -0.184 4.167 4.350 0.000 0.000 0.197 13 E C 2.038 178.666 176.600 0.048 0.000 1.004 13 E CA 1.216 57.638 56.400 0.036 0.000 0.805 13 E CB -0.228 29.493 29.700 0.035 0.000 0.744 13 E HN 0.029 nan 8.360 nan 0.000 0.451 14 I N 0.965 121.581 120.570 0.078 0.000 2.202 14 I HA -0.218 3.952 4.170 0.000 0.000 0.242 14 I C 2.622 178.827 176.117 0.147 0.000 1.091 14 I CA 0.667 62.020 61.300 0.088 0.000 1.368 14 I CB -1.273 36.768 38.000 0.068 0.000 1.058 14 I HN 0.282 nan 8.210 nan 0.000 0.410 15 L N 0.944 122.317 121.223 0.249 0.000 2.043 15 L HA -0.255 4.085 4.340 0.000 0.000 0.212 15 L C 2.534 179.404 176.870 0.001 0.000 1.075 15 L CA 1.902 56.850 54.840 0.179 0.000 0.752 15 L CB -0.669 41.418 42.059 0.046 0.000 0.891 15 L HN 0.244 nan 8.230 nan 0.000 0.432 16 Q N -1.300 118.497 119.800 -0.006 0.000 2.079 16 Q HA -0.202 4.138 4.340 0.000 0.000 0.200 16 Q C 2.171 178.131 176.000 -0.066 0.000 0.974 16 Q CA 1.830 57.605 55.803 -0.047 0.000 0.840 16 Q CB -0.346 28.369 28.738 -0.038 0.000 0.898 16 Q HN 0.532 nan 8.270 nan 0.000 0.430 17 L N -0.238 120.960 121.223 -0.042 0.000 2.017 17 L HA -0.150 4.190 4.340 0.000 0.000 0.208 17 L C 2.022 178.833 176.870 -0.098 0.000 1.073 17 L CA 1.446 56.261 54.840 -0.043 0.000 0.745 17 L CB -0.510 41.558 42.059 0.015 0.000 0.894 17 L HN 0.011 nan 8.230 nan 0.000 0.432 18 V N 0.078 119.871 119.914 -0.202 0.000 2.255 18 V HA -0.347 3.773 4.120 0.000 0.000 0.247 18 V C 2.700 178.676 176.094 -0.196 0.000 1.051 18 V CA 2.287 64.315 62.300 -0.454 0.000 1.018 18 V CB -0.717 30.866 31.823 -0.401 0.000 0.641 18 V HN 0.532 nan 8.190 nan 0.000 0.445 19 K N 0.035 120.358 120.400 -0.128 0.000 2.074 19 K HA -0.280 4.040 4.320 0.000 0.000 0.209 19 K C 2.325 178.889 176.600 -0.060 0.000 1.048 19 K CA 2.083 58.316 56.287 -0.089 0.000 0.926 19 K CB -0.189 32.249 32.500 -0.104 0.000 0.713 19 K HN 0.402 nan 8.250 nan 0.000 0.444 20 K N -0.005 120.341 120.400 -0.090 0.000 2.026 20 K HA -0.135 4.185 4.320 0.000 0.000 0.208 20 K C 2.008 178.586 176.600 -0.036 0.000 1.048 20 K CA 1.278 57.488 56.287 -0.128 0.000 0.929 20 K CB -0.197 32.142 32.500 -0.269 0.000 0.713 20 K HN 0.191 nan 8.250 nan 0.000 0.439 21 A N 1.608 124.487 122.820 0.098 0.000 1.883 21 A HA -0.149 4.171 4.320 0.000 0.000 0.217 21 A C 2.171 179.933 177.584 0.296 0.000 1.186 21 A CA 1.464 53.722 52.037 0.367 0.000 0.624 21 A CB -0.721 18.586 19.000 0.511 0.000 0.822 21 A HN 0.350 nan 8.150 nan 0.000 0.444 22 L N -1.084 120.283 121.223 0.241 0.000 2.083 22 L HA -0.193 4.147 4.340 0.000 0.000 0.209 22 L C 2.648 179.597 176.870 0.131 0.000 1.083 22 L CA 1.976 56.944 54.840 0.213 0.000 0.752 22 L CB -0.365 41.802 42.059 0.180 0.000 0.899 22 L HN 0.444 nan 8.230 nan 0.000 0.433 23 K N 0.227 120.678 120.400 0.085 0.000 2.186 23 K HA -0.093 4.227 4.320 0.000 0.000 0.202 23 K C 1.515 178.157 176.600 0.069 0.000 1.052 23 K CA 0.841 57.161 56.287 0.054 0.000 0.965 23 K CB 0.252 32.760 32.500 0.013 0.000 0.746 23 K HN 0.269 nan 8.250 nan 0.000 0.457 24 E N 0.298 120.557 120.200 0.098 0.000 2.465 24 E HA 0.106 4.456 4.350 0.000 0.000 0.191 24 E C -0.571 176.134 176.600 0.174 0.000 1.053 24 E CA -0.393 56.085 56.400 0.130 0.000 0.869 24 E CB 0.747 30.537 29.700 0.150 0.000 0.977 24 E HN 0.249 nan 8.360 nan 0.000 0.483 25 A N 1.553 124.472 122.820 0.165 0.000 2.454 25 A HA 0.031 4.352 4.320 0.000 0.000 0.260 25 A C 0.784 178.432 177.584 0.107 0.000 1.106 25 A CA -0.065 52.063 52.037 0.153 0.000 0.780 25 A CB 0.311 19.404 19.000 0.154 0.000 1.044 25 A HN 0.050 nan 8.150 nan 0.000 0.498 26 E N 0.773 121.032 120.200 0.098 0.000 2.474 26 E HA 0.033 4.383 4.350 0.000 0.000 0.195 26 E C 0.165 176.795 176.600 0.050 0.000 1.039 26 E CA 0.412 56.854 56.400 0.069 0.000 0.881 26 E CB 0.238 29.979 29.700 0.068 0.000 0.970 26 E HN 0.908 nan 8.360 nan 0.000 0.486 27 Q N -0.473 119.362 119.800 0.057 0.000 2.482 27 Q HA 0.542 4.882 4.340 0.000 0.000 0.286 27 Q C -2.956 173.070 176.000 0.042 0.000 1.007 27 Q CA -2.290 53.535 55.803 0.036 0.000 0.801 27 Q CB 0.897 29.651 28.738 0.026 0.000 1.455 27 Q HN -0.291 nan 8.270 nan 0.000 0.398 28 P HA 0.088 nan 4.420 nan 0.000 0.262 28 P C -1.251 176.053 177.300 0.007 0.000 1.199 28 P CA 0.277 63.389 63.100 0.021 0.000 0.763 28 P CB 0.309 32.015 31.700 0.009 0.000 0.790 29 L N 2.959 124.185 121.223 0.005 0.000 2.388 29 L HA 0.572 4.912 4.340 0.000 0.000 0.264 29 L C -0.680 176.132 176.870 -0.097 0.000 0.998 29 L CA -0.685 54.111 54.840 -0.073 0.000 0.817 29 L CB 2.480 44.524 42.059 -0.024 0.000 1.338 29 L HN 0.364 nan 8.230 nan 0.000 0.414 30 Q N 2.504 122.141 119.800 -0.272 0.000 2.309 30 Q HA 0.475 4.815 4.340 0.000 0.000 0.273 30 Q C -2.184 173.588 176.000 -0.380 0.000 1.040 30 Q CA -0.550 55.155 55.803 -0.163 0.000 0.834 30 Q CB 2.352 31.059 28.738 -0.052 0.000 1.345 30 Q HN 0.491 nan 8.270 nan 0.000 0.414 31 F N 2.843 122.862 119.950 0.115 0.000 2.495 31 F HA 0.572 5.099 4.527 0.000 0.000 0.327 31 F C -0.487 175.349 175.800 0.061 0.000 1.103 31 F CA -0.845 57.219 58.000 0.107 0.000 0.949 31 F CB 1.498 40.604 39.000 0.177 0.000 1.142 31 F HN 0.412 nan 8.300 nan 0.000 0.457 32 I N 3.654 124.296 120.570 0.119 0.000 2.410 32 I HA 0.395 4.565 4.170 0.000 0.000 0.286 32 I C -0.733 175.228 176.117 -0.259 0.000 1.009 32 I CA -0.751 60.493 61.300 -0.094 0.000 1.111 32 I CB 1.652 39.594 38.000 -0.097 0.000 1.262 32 I HN 0.201 nan 8.210 nan 0.000 0.443 33 V N 7.037 126.637 119.914 -0.524 0.000 2.435 33 V HA 0.479 4.599 4.120 0.000 0.000 0.290 33 V C -0.538 175.151 176.094 -0.676 0.000 1.030 33 V CA -0.584 61.355 62.300 -0.600 0.000 0.881 33 V CB 1.304 32.454 31.823 -1.123 0.000 0.983 33 V HN 0.342 nan 8.190 nan 0.000 0.445 34 F N 2.904 122.719 119.950 -0.225 0.000 2.469 34 F HA 0.735 5.262 4.527 0.000 0.000 0.332 34 F C 0.165 175.882 175.800 -0.138 0.000 1.103 34 F CA -0.448 57.431 58.000 -0.202 0.000 0.979 34 F CB 1.725 40.634 39.000 -0.152 0.000 1.137 34 F HN 0.412 nan 8.300 nan 0.000 0.463 35 D N -0.314 120.110 120.400 0.040 0.000 2.685 35 D HA 0.117 4.757 4.640 0.000 0.000 0.236 35 D C 0.324 176.709 176.300 0.142 0.000 1.233 35 D CA -0.109 53.956 54.000 0.108 0.000 0.760 35 D CB 2.196 43.105 40.800 0.183 0.000 1.410 35 D HN 0.562 nan 8.370 nan 0.000 0.439 36 T N -0.376 114.262 114.554 0.140 0.000 3.009 36 T HA 0.032 4.382 4.350 0.000 0.000 0.258 36 T C 0.965 175.860 174.700 0.325 0.000 1.063 36 T CA 0.304 62.508 62.100 0.174 0.000 1.139 36 T CB 0.018 68.946 68.868 0.100 0.000 0.890 36 T HN 0.271 nan 8.240 nan 0.000 0.471 37 N N 1.674 120.521 118.700 0.245 0.000 2.444 37 N HA 0.082 4.822 4.740 0.000 0.000 0.255 37 N C -0.327 175.332 175.510 0.248 0.000 1.255 37 N CA -0.237 52.933 53.050 0.200 0.000 0.933 37 N CB 0.447 39.015 38.487 0.136 0.000 1.143 37 N HN 0.386 nan 8.380 nan 0.000 0.453 38 E N 0.240 120.503 120.200 0.106 0.000 2.425 38 E HA -0.049 4.301 4.350 0.000 0.000 0.258 38 E C -0.279 176.222 176.600 -0.165 0.000 1.151 38 E CA -0.171 56.224 56.400 -0.008 0.000 0.958 38 E CB 0.310 29.976 29.700 -0.057 0.000 0.968 38 E HN 0.507 nan 8.360 nan 0.000 0.451 39 N N 1.242 119.587 118.700 -0.591 0.000 2.518 39 N HA 0.011 4.751 4.740 0.000 0.000 0.266 39 N C -0.060 175.303 175.510 -0.244 0.000 1.196 39 N CA 0.381 52.965 53.050 -0.776 0.000 0.947 39 N CB 0.580 38.361 38.487 -1.177 0.000 1.098 39 N HN 0.406 nan 8.380 nan 0.000 0.450 40 L N 0.436 121.628 121.223 -0.052 0.000 2.731 40 L HA 0.271 4.611 4.340 0.000 0.000 0.240 40 L C 0.158 176.918 176.870 -0.184 0.000 1.120 40 L CA -0.198 54.606 54.840 -0.059 0.000 0.913 40 L CB -0.004 42.079 42.059 0.040 0.000 1.213 40 L HN 0.491 nan 8.230 nan 0.000 0.515 41 D N 0.180 120.401 120.400 -0.300 0.000 2.256 41 D HA 0.169 4.809 4.640 0.000 0.000 0.250 41 D C 0.939 177.048 176.300 -0.317 0.000 1.093 41 D CA 0.287 53.960 54.000 -0.544 0.000 0.882 41 D CB 1.485 41.567 40.800 -1.198 0.000 1.185 41 D HN 0.099 nan 8.370 nan 0.000 0.437 42 T N -0.335 114.056 114.554 -0.271 0.000 2.980 42 T HA 0.112 4.462 4.350 0.000 0.000 0.252 42 T C 0.989 175.597 174.700 -0.153 0.000 0.962 42 T CA -0.285 61.713 62.100 -0.171 0.000 0.932 42 T CB -0.236 68.554 68.868 -0.130 0.000 1.188 42 T HN 0.387 nan 8.240 nan 0.000 0.500 43 E N 2.452 122.539 120.200 -0.188 0.000 2.485 43 E HA 0.169 4.519 4.350 0.000 0.000 0.194 43 E C -0.187 176.331 176.600 -0.137 0.000 1.098 43 E CA -0.348 55.965 56.400 -0.146 0.000 0.878 43 E CB -0.245 29.366 29.700 -0.149 0.000 0.939 43 E HN 0.341 nan 8.360 nan 0.000 0.503 44 N N 0.686 119.289 118.700 -0.161 0.000 2.727 44 N HA -0.221 4.519 4.740 0.000 0.000 0.249 44 N C 0.449 175.903 175.510 -0.092 0.000 1.048 44 N CA 0.479 53.467 53.050 -0.103 0.000 0.714 44 N CB -1.158 37.310 38.487 -0.031 0.000 0.959 44 N HN 0.347 nan 8.380 nan 0.000 0.544 45 L N -2.406 118.684 121.223 -0.222 0.000 2.291 45 L HA 0.002 4.342 4.340 0.000 0.000 0.214 45 L C 1.161 178.101 176.870 0.117 0.000 1.120 45 L CA 0.898 55.668 54.840 -0.118 0.000 0.799 45 L CB -0.225 41.678 42.059 -0.260 0.000 0.925 45 L HN 0.402 nan 8.230 nan 0.000 0.446 46 W N -2.158 119.188 121.300 0.077 0.000 3.098 46 W HA 0.552 5.212 4.660 0.000 0.000 0.367 46 W C -0.925 175.643 176.519 0.082 0.000 1.163 46 W CA -1.624 55.791 57.345 0.117 0.000 1.113 46 W CB 0.341 29.874 29.460 0.121 0.000 1.501 46 W HN -0.530 nan 8.180 nan 0.000 0.598 47 K N 1.985 122.658 120.400 0.454 0.000 2.316 47 K HA 0.234 4.554 4.320 0.000 0.000 0.267 47 K C -1.603 175.092 176.600 0.159 0.000 1.025 47 K CA -0.927 55.508 56.287 0.247 0.000 0.896 47 K CB 0.209 32.752 32.500 0.072 0.000 1.124 47 K HN 0.603 nan 8.250 nan 0.000 0.451 48 Y N 3.356 123.756 120.300 0.166 0.000 2.316 48 Y HA 0.312 4.862 4.550 0.000 0.000 0.331 48 Y C -0.662 175.184 175.900 -0.089 0.000 1.083 48 Y CA -0.365 57.747 58.100 0.019 0.000 1.206 48 Y CB 0.911 39.518 38.460 0.245 0.000 1.195 48 Y HN 0.179 nan 8.280 nan 0.000 0.497 49 V N 7.231 126.603 119.914 -0.904 0.000 2.439 49 V HA 0.122 4.242 4.120 0.000 0.000 0.277 49 V C -0.688 174.942 176.094 -0.774 0.000 1.008 49 V CA -0.835 61.025 62.300 -0.733 0.000 0.846 49 V CB 0.355 31.788 31.823 -0.650 0.000 1.031 49 V HN 0.854 nan 8.190 nan 0.000 0.441 50 H N 3.791 122.350 119.070 -0.851 0.000 2.815 50 H HA 0.408 4.964 4.556 0.000 0.000 0.350 50 H C -0.397 174.849 175.328 -0.138 0.000 1.080 50 H CA 0.267 56.062 56.048 -0.422 0.000 1.433 50 H CB 0.780 30.484 29.762 -0.097 0.000 1.432 50 H HN 0.694 nan 8.280 nan 0.000 0.592 51 C N 3.773 122.631 119.300 -0.737 0.000 2.707 51 C HA 0.237 4.697 4.460 0.000 0.000 0.313 51 C C 1.795 176.418 174.990 -0.612 0.000 1.209 51 C CA 0.111 58.824 59.018 -0.509 0.000 1.635 51 C CB 1.632 29.262 27.740 -0.183 0.000 2.206 51 C HN 1.043 nan 8.230 nan 0.000 0.485 52 S N 1.199 116.708 115.700 -0.317 0.000 2.345 52 S HA -0.051 4.419 4.470 0.000 0.000 0.220 52 S C 0.278 174.836 174.600 -0.069 0.000 1.031 52 S CA 1.233 59.345 58.200 -0.148 0.000 0.996 52 S CB -0.311 62.849 63.200 -0.067 0.000 0.882 52 S HN 0.914 nan 8.310 nan 0.000 0.445 53 D N -0.164 120.197 120.400 -0.065 0.000 2.533 53 D HA 0.291 4.931 4.640 0.000 0.000 0.247 53 D C 0.549 176.829 176.300 -0.033 0.000 1.056 53 D CA -0.710 53.272 54.000 -0.029 0.000 1.054 53 D CB 1.632 42.420 40.800 -0.020 0.000 1.400 53 D HN 0.220 nan 8.370 nan 0.000 0.533 54 E N 0.050 120.242 120.200 -0.014 0.000 2.106 54 E HA -0.119 4.231 4.350 0.000 0.000 0.192 54 E C 1.988 178.570 176.600 -0.030 0.000 0.984 54 E CA 1.198 57.591 56.400 -0.012 0.000 0.806 54 E CB -0.204 29.498 29.700 0.002 0.000 0.750 54 E HN 0.526 nan 8.360 nan 0.000 0.458 55 A N 1.094 123.897 122.820 -0.030 0.000 1.940 55 A HA -0.144 4.176 4.320 0.000 0.000 0.219 55 A C 2.375 179.921 177.584 -0.063 0.000 1.176 55 A CA 1.819 53.832 52.037 -0.040 0.000 0.631 55 A CB -0.780 18.202 19.000 -0.030 0.000 0.814 55 A HN 0.424 nan 8.150 nan 0.000 0.446 56 A N -0.600 122.181 122.820 -0.066 0.000 1.898 56 A HA 0.055 4.375 4.320 0.000 0.000 0.216 56 A C 2.218 179.733 177.584 -0.116 0.000 1.181 56 A CA 1.597 53.582 52.037 -0.086 0.000 0.620 56 A CB -0.931 18.020 19.000 -0.081 0.000 0.819 56 A HN 0.365 nan 8.150 nan 0.000 0.442 57 V N 0.094 119.954 119.914 -0.090 0.000 2.231 57 V HA -0.330 3.790 4.120 0.000 0.000 0.248 57 V C 3.090 179.080 176.094 -0.175 0.000 1.054 57 V CA 2.259 64.506 62.300 -0.089 0.000 1.015 57 V CB -1.371 30.438 31.823 -0.024 0.000 0.638 57 V HN 0.623 nan 8.190 nan 0.000 0.444 58 A N -0.948 121.795 122.820 -0.128 0.000 1.908 58 A HA -0.298 4.022 4.320 0.000 0.000 0.218 58 A C 2.259 179.727 177.584 -0.194 0.000 1.181 58 A CA 2.110 54.062 52.037 -0.142 0.000 0.627 58 A CB -0.597 18.346 19.000 -0.095 0.000 0.818 58 A HN 0.547 nan 8.150 nan 0.000 0.445 59 Q N 0.028 119.722 119.800 -0.177 0.000 2.050 59 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 59 Q C 1.886 177.725 176.000 -0.268 0.000 0.980 59 Q CA 2.162 57.858 55.803 -0.179 0.000 0.840 59 Q CB -0.306 28.354 28.738 -0.130 0.000 0.898 59 Q HN 0.802 nan 8.270 nan 0.000 0.424 60 E N -0.060 119.921 120.200 -0.365 0.000 2.106 60 E HA -0.135 4.215 4.350 0.000 0.000 0.192 60 E C 1.923 177.875 176.600 -1.079 0.000 0.984 60 E CA 0.871 56.917 56.400 -0.589 0.000 0.806 60 E CB -0.085 29.307 29.700 -0.513 0.000 0.750 60 E HN 0.424 nan 8.360 nan 0.000 0.458 61 A N 1.062 123.207 122.820 -1.126 0.000 1.877 61 A HA -0.131 4.189 4.320 0.000 0.000 0.216 61 A C 2.503 179.841 177.584 -0.410 0.000 1.186 61 A CA 1.130 52.616 52.037 -0.920 0.000 0.620 61 A CB -0.614 18.130 19.000 -0.427 0.000 0.822 61 A HN 0.109 nan 8.150 nan 0.000 0.443 62 V N -0.296 119.439 119.914 -0.299 0.000 2.427 62 V HA -0.186 3.934 4.120 0.000 0.000 0.248 62 V C 2.791 178.791 176.094 -0.157 0.000 1.051 62 V CA 2.164 64.357 62.300 -0.179 0.000 1.048 62 V CB -0.650 31.085 31.823 -0.145 0.000 0.666 62 V HN 0.678 nan 8.190 nan 0.000 0.456 63 S N -0.056 115.528 115.700 -0.195 0.000 2.368 63 S HA -0.193 4.277 4.470 0.000 0.000 0.225 63 S C 1.949 176.490 174.600 -0.098 0.000 1.030 63 S CA 1.722 59.840 58.200 -0.137 0.000 0.999 63 S CB -0.339 62.774 63.200 -0.145 0.000 0.844 63 S HN 0.421 nan 8.310 nan 0.000 0.459 64 L N 1.324 122.480 121.223 -0.112 0.000 2.191 64 L HA 0.043 4.384 4.340 0.000 0.000 0.212 64 L C 2.189 179.050 176.870 -0.015 0.000 1.103 64 L CA 1.407 56.239 54.840 -0.012 0.000 0.769 64 L CB -0.442 41.673 42.059 0.093 0.000 0.908 64 L HN 0.242 nan 8.230 nan 0.000 0.438 65 V N -1.029 118.858 119.914 -0.044 0.000 2.446 65 V HA -0.075 4.045 4.120 0.000 0.000 0.244 65 V C 2.587 178.657 176.094 -0.040 0.000 1.039 65 V CA 1.209 63.486 62.300 -0.038 0.000 1.045 65 V CB -0.582 31.213 31.823 -0.048 0.000 0.681 65 V HN 0.514 nan 8.190 nan 0.000 0.459 66 A N -0.805 121.985 122.820 -0.050 0.000 1.930 66 A HA -0.222 4.098 4.320 0.000 0.000 0.217 66 A C 2.384 179.948 177.584 -0.033 0.000 1.175 66 A CA 2.307 54.317 52.037 -0.044 0.000 0.627 66 A CB -0.857 18.113 19.000 -0.051 0.000 0.815 66 A HN 0.429 nan 8.150 nan 0.000 0.443 67 T N -1.436 113.100 114.554 -0.031 0.000 3.113 67 T HA 0.256 4.606 4.350 0.000 0.000 0.263 67 T C 1.266 175.957 174.700 -0.014 0.000 1.143 67 T CA 1.610 63.698 62.100 -0.020 0.000 1.090 67 T CB -0.574 68.285 68.868 -0.015 0.000 0.922 67 T HN 1.593 nan 8.240 nan 0.000 0.521 68 G N 0.627 109.417 108.800 -0.016 0.000 2.157 68 G HA2 -0.267 3.693 3.960 0.000 0.000 0.248 68 G HA3 -0.267 3.693 3.960 0.000 0.000 0.248 68 G C 0.661 175.556 174.900 -0.008 0.000 0.979 68 G CA 0.617 45.709 45.100 -0.013 0.000 0.650 68 G HN 0.565 nan 8.290 nan 0.000 0.529 69 Q N -0.429 119.370 119.800 -0.001 0.000 2.163 69 Q HA 0.467 4.807 4.340 0.000 0.000 0.198 69 Q C 1.527 177.529 176.000 0.004 0.000 0.954 69 Q CA 1.153 56.961 55.803 0.008 0.000 0.851 69 Q CB 0.278 29.030 28.738 0.024 0.000 0.928 69 Q HN 0.877 nan 8.270 nan 0.000 0.459 70 A N 0.598 123.420 122.820 0.003 0.000 2.340 70 A HA 0.286 4.607 4.320 0.000 0.000 0.331 70 A C 0.093 177.663 177.584 -0.023 0.000 1.140 70 A CA -0.671 51.362 52.037 -0.006 0.000 0.801 70 A CB 0.905 19.916 19.000 0.018 0.000 1.234 70 A HN 0.077 nan 8.150 nan 0.000 0.469 71 Q N 0.740 120.517 119.800 -0.039 0.000 2.247 71 Q HA 0.367 4.707 4.340 0.000 0.000 0.211 71 Q C -0.445 175.519 176.000 -0.060 0.000 0.861 71 Q CA 0.595 56.369 55.803 -0.048 0.000 0.949 71 Q CB 0.317 29.026 28.738 -0.048 0.000 1.115 71 Q HN 0.645 nan 8.270 nan 0.000 0.507 72 I N 1.250 121.789 120.570 -0.051 0.000 2.644 72 I HA 0.261 4.431 4.170 0.000 0.000 0.291 72 I C -1.589 174.518 176.117 -0.016 0.000 1.180 72 I CA -1.158 60.114 61.300 -0.047 0.000 1.040 72 I CB 2.593 40.559 38.000 -0.057 0.000 1.255 72 I HN -0.068 nan 8.210 nan 0.000 0.422 73 L N 7.106 128.320 121.223 -0.015 0.000 2.282 73 L HA 0.621 4.961 4.340 0.000 0.000 0.288 73 L C -1.257 175.627 176.870 0.023 0.000 1.033 73 L CA -0.339 54.502 54.840 0.002 0.000 0.807 73 L CB 1.423 43.468 42.059 -0.023 0.000 1.209 73 L HN 0.526 nan 8.230 nan 0.000 0.423 74 L N 5.033 126.289 121.223 0.055 0.000 2.341 74 L HA 0.503 4.843 4.340 0.000 0.000 0.278 74 L C -0.536 176.367 176.870 0.056 0.000 1.005 74 L CA -0.307 54.576 54.840 0.072 0.000 0.818 74 L CB 1.294 43.428 42.059 0.124 0.000 1.259 74 L HN 0.656 nan 8.230 nan 0.000 0.418 75 K N 3.821 124.250 120.400 0.048 0.000 2.284 75 K HA 0.494 4.814 4.320 0.000 0.000 0.287 75 K C 0.236 176.861 176.600 0.041 0.000 1.081 75 K CA 0.066 56.374 56.287 0.036 0.000 0.910 75 K CB 0.602 33.121 32.500 0.031 0.000 1.088 75 K HN 0.953 nan 8.250 nan 0.000 0.478 76 G N 3.234 112.054 108.800 0.034 0.000 2.928 76 G HA2 0.089 4.049 3.960 0.000 0.000 0.163 76 G HA3 0.089 4.049 3.960 0.000 0.000 0.163 76 G C -0.379 174.539 174.900 0.031 0.000 1.573 76 G CA -0.616 44.502 45.100 0.031 0.000 1.084 76 G HN 0.628 nan 8.290 nan 0.000 0.569 77 I N 0.872 121.461 120.570 0.030 0.000 2.293 77 I HA 0.563 4.733 4.170 0.000 0.000 0.299 77 I C -0.409 175.726 176.117 0.030 0.000 1.153 77 I CA -0.196 61.124 61.300 0.032 0.000 1.302 77 I CB -0.743 37.279 38.000 0.037 0.000 1.460 77 I HN 0.270 nan 8.210 nan 0.000 0.552 78 I N 5.158 125.744 120.570 0.026 0.000 2.785 78 I HA 0.185 4.355 4.170 0.000 0.000 0.293 78 I C -0.934 175.197 176.117 0.024 0.000 1.446 78 I CA -0.755 60.558 61.300 0.022 0.000 1.028 78 I CB 1.615 39.623 38.000 0.013 0.000 1.349 78 I HN 0.299 nan 8.210 nan 0.000 0.438 79 Q N 4.542 124.358 119.800 0.027 0.000 2.264 79 Q HA 0.016 4.356 4.340 0.000 0.000 0.296 79 Q C 0.901 176.928 176.000 0.044 0.000 1.103 79 Q CA 0.573 56.400 55.803 0.039 0.000 0.967 79 Q CB 0.777 29.544 28.738 0.048 0.000 1.090 79 Q HN 0.756 nan 8.270 nan 0.000 0.379 80 T N 1.646 116.229 114.554 0.048 0.000 2.685 80 T HA -0.234 4.116 4.350 0.000 0.000 0.268 80 T C 1.419 176.146 174.700 0.046 0.000 1.034 80 T CA 1.570 63.696 62.100 0.044 0.000 1.149 80 T CB -0.175 68.723 68.868 0.050 0.000 0.860 80 T HN 0.589 nan 8.240 nan 0.000 0.449 81 H N 0.555 119.623 119.070 -0.004 0.000 2.428 81 H HA -0.018 4.538 4.556 0.000 0.000 0.296 81 H C 2.052 177.373 175.328 -0.012 0.000 1.062 81 H CA 1.495 57.538 56.048 -0.007 0.000 1.350 81 H CB 0.032 29.790 29.762 -0.006 0.000 1.403 81 H HN 0.330 nan 8.280 nan 0.000 0.533 82 T N 1.225 115.797 114.554 0.030 0.000 2.821 82 T HA -0.090 4.260 4.350 0.000 0.000 0.267 82 T C 2.200 176.855 174.700 -0.074 0.000 1.046 82 T CA 0.793 62.886 62.100 -0.012 0.000 1.139 82 T CB -0.145 68.733 68.868 0.016 0.000 0.871 82 T HN 0.255 nan 8.240 nan 0.000 0.454 83 L N 0.021 121.204 121.223 -0.065 0.000 2.179 83 L HA 0.103 4.443 4.340 0.000 0.000 0.208 83 L C 2.191 178.999 176.870 -0.105 0.000 1.096 83 L CA 0.677 55.472 54.840 -0.075 0.000 0.779 83 L CB -0.162 41.869 42.059 -0.047 0.000 0.922 83 L HN 0.183 nan 8.230 nan 0.000 0.443 84 L N 0.072 121.214 121.223 -0.135 0.000 2.056 84 L HA -0.220 4.120 4.340 0.000 0.000 0.207 84 L C 2.567 179.310 176.870 -0.213 0.000 1.078 84 L CA 1.650 56.394 54.840 -0.162 0.000 0.749 84 L CB -0.666 41.287 42.059 -0.178 0.000 0.901 84 L HN 0.119 nan 8.230 nan 0.000 0.433 85 K N -0.442 119.768 120.400 -0.316 0.000 1.991 85 K HA -0.246 4.074 4.320 0.000 0.000 0.212 85 K C 2.124 178.638 176.600 -0.143 0.000 1.049 85 K CA 1.691 57.822 56.287 -0.260 0.000 0.932 85 K CB -0.140 32.211 32.500 -0.249 0.000 0.717 85 K HN 0.189 nan 8.250 nan 0.000 0.441 86 E N 0.750 120.876 120.200 -0.123 0.000 2.118 86 E HA -0.155 4.195 4.350 0.000 0.000 0.195 86 E C 2.044 178.588 176.600 -0.093 0.000 0.992 86 E CA 1.520 57.861 56.400 -0.099 0.000 0.804 86 E CB -0.122 29.518 29.700 -0.101 0.000 0.741 86 E HN 0.263 nan 8.360 nan 0.000 0.458 87 M N -0.601 118.941 119.600 -0.097 0.000 2.065 87 M HA -0.185 4.295 4.480 0.000 0.000 0.259 87 M C 2.201 178.458 176.300 -0.071 0.000 1.069 87 M CA 1.482 56.734 55.300 -0.081 0.000 1.110 87 M CB -0.334 32.220 32.600 -0.076 0.000 1.328 87 M HN 0.145 nan 8.290 nan 0.000 0.405 88 L N -0.296 120.881 121.223 -0.075 0.000 2.141 88 L HA -0.184 4.156 4.340 0.000 0.000 0.209 88 L C 2.490 179.328 176.870 -0.053 0.000 1.094 88 L CA 1.046 55.851 54.840 -0.060 0.000 0.763 88 L CB -0.676 41.346 42.059 -0.062 0.000 0.908 88 L HN 0.336 nan 8.230 nan 0.000 0.437 89 K N -0.451 119.912 120.400 -0.060 0.000 2.280 89 K HA -0.167 4.153 4.320 0.000 0.000 0.202 89 K C 2.195 178.767 176.600 -0.048 0.000 1.047 89 K CA 1.291 57.547 56.287 -0.051 0.000 0.942 89 K CB 0.091 32.557 32.500 -0.056 0.000 0.739 89 K HN 0.086 nan 8.250 nan 0.000 0.457 90 S N 0.027 115.695 115.700 -0.054 0.000 2.439 90 S HA 0.029 4.499 4.470 0.000 0.000 0.224 90 S C 0.405 174.980 174.600 -0.041 0.000 1.029 90 S CA 0.068 58.238 58.200 -0.050 0.000 0.946 90 S CB 0.086 63.251 63.200 -0.059 0.000 0.797 90 S HN 0.278 nan 8.310 nan 0.000 0.504 99 I N 2.875 123.445 120.570 0.000 0.000 2.330 99 I HA 0.377 4.547 4.170 0.000 0.000 0.289 99 I C -0.978 175.143 176.117 0.007 0.000 1.001 99 I CA -0.720 60.583 61.300 0.005 0.000 1.193 99 I CB 0.461 38.466 38.000 0.009 0.000 1.345 99 I HN -0.047 nan 8.210 nan 0.000 0.461 100 L N 7.168 128.396 121.223 0.008 0.000 2.334 100 L HA 0.579 4.919 4.340 0.000 0.000 0.275 100 L C 0.200 177.085 176.870 0.025 0.000 1.036 100 L CA -0.450 54.396 54.840 0.010 0.000 0.807 100 L CB 1.814 43.876 42.059 0.004 0.000 1.231 100 L HN 0.698 nan 8.230 nan 0.000 0.438 101 S N -0.622 115.097 115.700 0.032 0.000 2.579 101 S HA 0.422 4.892 4.470 0.000 0.000 0.272 101 S C -1.191 173.459 174.600 0.083 0.000 1.141 101 S CA -0.909 57.327 58.200 0.059 0.000 0.843 101 S CB 2.018 65.248 63.200 0.051 0.000 1.122 101 S HN 0.656 nan 8.310 nan 0.000 0.468 102 H N 0.754 119.837 119.070 0.021 0.000 2.473 102 H HA 0.697 5.253 4.556 0.000 0.000 0.327 102 H C -1.475 173.891 175.328 0.064 0.000 1.105 102 H CA -0.388 55.680 56.048 0.033 0.000 1.280 102 H CB 1.411 31.174 29.762 0.003 0.000 1.450 102 H HN 0.550 nan 8.280 nan 0.000 0.492 103 V N 4.022 123.820 119.914 -0.194 0.000 2.531 103 V HA 0.547 4.667 4.120 0.000 0.000 0.301 103 V C -0.143 175.998 176.094 0.078 0.000 1.034 103 V CA -0.737 61.604 62.300 0.067 0.000 0.865 103 V CB 1.203 33.102 31.823 0.127 0.000 0.995 103 V HN 0.948 nan 8.190 nan 0.000 0.424 104 A N 5.783 128.716 122.820 0.189 0.000 2.340 104 A HA 0.927 5.247 4.320 0.000 0.000 0.331 104 A C -0.588 176.896 177.584 -0.167 0.000 1.140 104 A CA -0.693 51.409 52.037 0.108 0.000 0.801 104 A CB 1.739 20.961 19.000 0.370 0.000 1.234 104 A HN 0.686 nan 8.150 nan 0.000 0.469 105 M N 2.756 122.033 119.600 -0.538 0.000 2.149 105 M HA 0.403 4.883 4.480 0.000 0.000 0.342 105 M C -1.241 174.811 176.300 -0.413 0.000 1.068 105 M CA -0.426 54.493 55.300 -0.635 0.000 0.991 105 M CB 0.995 32.871 32.600 -1.207 0.000 1.596 105 M HN 0.430 nan 8.290 nan 0.000 0.439 106 V N 4.962 124.630 119.914 -0.410 0.000 2.435 106 V HA 0.455 4.575 4.120 0.000 0.000 0.290 106 V C -0.250 175.515 176.094 -0.548 0.000 1.030 106 V CA -0.705 61.282 62.300 -0.522 0.000 0.881 106 V CB 1.779 33.131 31.823 -0.785 0.000 0.983 106 V HN 0.714 nan 8.190 nan 0.000 0.445 107 E N 5.168 125.121 120.200 -0.411 0.000 2.220 107 E HA 0.520 4.870 4.350 0.000 0.000 0.256 107 E C -1.323 175.132 176.600 -0.242 0.000 0.881 107 E CA -0.556 55.659 56.400 -0.308 0.000 0.766 107 E CB 2.298 31.853 29.700 -0.241 0.000 1.187 107 E HN 0.503 nan 8.360 nan 0.000 0.419 108 L N 3.650 124.746 121.223 -0.212 0.000 2.379 108 L HA 0.279 4.619 4.340 0.000 0.000 0.269 108 L C -1.468 175.364 176.870 -0.064 0.000 1.084 108 L CA -1.919 52.849 54.840 -0.120 0.000 0.802 108 L CB 0.533 42.541 42.059 -0.086 0.000 1.175 108 L HN 0.251 nan 8.230 nan 0.000 0.448 109 P HA -0.311 nan 4.420 nan 0.000 0.218 109 P C 1.077 178.375 177.300 -0.003 0.000 1.165 109 P CA 1.952 65.051 63.100 -0.002 0.000 0.922 109 P CB 0.127 31.841 31.700 0.023 0.000 0.794 110 A N -1.881 120.939 122.820 0.000 0.000 2.248 110 A HA 0.284 4.604 4.320 0.000 0.000 0.210 110 A C 1.704 179.287 177.584 -0.001 0.000 1.174 110 A CA 1.276 53.316 52.037 0.005 0.000 0.750 110 A CB -1.384 17.624 19.000 0.012 0.000 0.780 110 A HN 0.348 nan 8.150 nan 0.000 0.478 111 G N -1.073 107.718 108.800 -0.015 0.000 2.176 111 G HA2 -0.242 3.718 3.960 0.000 0.000 0.232 111 G HA3 -0.242 3.718 3.960 0.000 0.000 0.232 111 G C 0.258 175.143 174.900 -0.026 0.000 0.986 111 G CA 0.374 45.461 45.100 -0.022 0.000 0.643 111 G HN 0.773 nan 8.290 nan 0.000 0.522 112 K N 1.971 122.359 120.400 -0.019 0.000 2.368 112 K HA 0.567 4.887 4.320 0.000 0.000 0.282 112 K C 0.685 177.237 176.600 -0.080 0.000 1.035 112 K CA 0.714 57.002 56.287 0.002 0.000 0.973 112 K CB 0.396 32.927 32.500 0.052 0.000 0.957 112 K HN 0.611 nan 8.250 nan 0.000 0.474 113 T N 0.936 115.454 114.554 -0.061 0.000 2.901 113 T HA 0.844 5.194 4.350 0.000 0.000 0.293 113 T C -0.816 173.845 174.700 -0.064 0.000 1.084 113 T CA -0.859 61.114 62.100 -0.211 0.000 1.008 113 T CB 0.823 69.601 68.868 -0.150 0.000 1.170 113 T HN 0.629 nan 8.240 nan 0.000 0.509 114 F N -1.376 118.552 119.950 -0.036 0.000 2.793 114 F HA 0.633 5.160 4.527 0.000 0.000 0.316 114 F C -2.506 173.274 175.800 -0.035 0.000 1.147 114 F CA -1.840 56.146 58.000 -0.023 0.000 0.930 114 F CB 0.444 39.438 39.000 -0.011 0.000 1.277 114 F HN 0.672 nan 8.300 nan 0.000 0.443 115 L N 2.572 123.986 121.223 0.319 0.000 2.334 115 L HA 0.676 5.016 4.340 0.000 0.000 0.277 115 L C -0.946 176.097 176.870 0.287 0.000 1.075 115 L CA -1.070 53.896 54.840 0.210 0.000 0.804 115 L CB 1.557 43.706 42.059 0.150 0.000 1.174 115 L HN 0.667 nan 8.230 nan 0.000 0.438 116 L N 2.559 123.931 121.223 0.247 0.000 2.343 116 L HA 0.498 4.838 4.340 0.000 0.000 0.278 116 L C -0.290 176.694 176.870 0.191 0.000 0.996 116 L CA 0.179 55.159 54.840 0.233 0.000 0.831 116 L CB 1.830 44.072 42.059 0.306 0.000 1.232 116 L HN 0.551 nan 8.230 nan 0.000 0.413 117 T N 2.917 117.553 114.554 0.135 0.000 2.797 117 T HA 0.511 4.861 4.350 0.000 0.000 0.279 117 T C -0.835 173.930 174.700 0.109 0.000 0.991 117 T CA -0.126 62.053 62.100 0.132 0.000 0.979 117 T CB 0.307 69.230 68.868 0.091 0.000 0.943 117 T HN 0.732 nan 8.240 nan 0.000 0.444 118 D N 3.029 123.515 120.400 0.143 0.000 3.585 118 D HA -0.124 4.516 4.640 0.000 0.000 0.251 118 D C 0.317 176.629 176.300 0.020 0.000 1.065 118 D CA 0.360 54.416 54.000 0.094 0.000 1.048 118 D CB -1.330 39.508 40.800 0.063 0.000 0.952 118 D HN 0.653 nan 8.370 nan 0.000 0.421 119 C N 0.798 120.058 119.300 -0.067 0.000 3.000 119 C HA 0.785 5.245 4.460 0.000 0.000 0.286 119 C C 1.693 176.527 174.990 -0.260 0.000 1.343 119 C CA 0.343 59.261 59.018 -0.167 0.000 1.742 119 C CB -0.523 27.061 27.740 -0.259 0.000 2.200 119 C HN 0.669 nan 8.230 nan 0.000 0.621 120 A N -0.568 122.128 122.820 -0.207 0.000 1.704 120 A HA 0.283 4.603 4.320 0.000 0.000 0.205 120 A C 1.658 179.208 177.584 -0.057 0.000 1.837 120 A CA 0.250 52.180 52.037 -0.178 0.000 1.364 120 A CB -0.270 18.549 19.000 -0.301 0.000 1.377 120 A HN 0.140 nan 8.150 nan 0.000 0.390 121 M N 1.279 120.879 119.600 0.001 0.000 2.214 121 M HA 0.092 4.572 4.480 0.000 0.000 0.257 121 M C -0.067 176.242 176.300 0.014 0.000 1.125 121 M CA 0.938 56.253 55.300 0.025 0.000 1.099 121 M CB -1.638 30.994 32.600 0.054 0.000 1.209 121 M HN 0.273 nan 8.290 nan 0.000 0.448 122 N N 1.893 120.605 118.700 0.019 0.000 2.452 122 N HA 0.100 4.840 4.740 0.000 0.000 0.266 122 N C 1.045 176.558 175.510 0.005 0.000 1.175 122 N CA 0.117 53.175 53.050 0.013 0.000 0.945 122 N CB 1.483 39.981 38.487 0.017 0.000 1.063 122 N HN 0.325 nan 8.380 nan 0.000 0.472 123 I N 1.069 121.640 120.570 0.002 0.000 2.162 123 I HA -0.149 4.021 4.170 0.000 0.000 0.238 123 I C 1.113 177.228 176.117 -0.002 0.000 1.076 123 I CA 1.097 62.396 61.300 -0.003 0.000 1.353 123 I CB 0.031 38.029 38.000 -0.004 0.000 1.063 123 I HN 0.460 nan 8.210 nan 0.000 0.408 124 A N 1.242 124.062 122.820 -0.001 0.000 3.159 124 A HA 0.509 4.829 4.320 0.000 0.000 0.330 124 A C -2.393 175.191 177.584 0.001 0.000 1.032 124 A CA -1.178 50.859 52.037 -0.001 0.000 0.841 124 A CB -0.526 18.473 19.000 -0.003 0.000 1.093 124 A HN 0.008 nan 8.150 nan 0.000 0.478 125 P HA 0.077 nan 4.420 nan 0.000 0.260 125 P C 0.810 178.112 177.300 0.002 0.000 1.172 125 P CA 0.829 63.932 63.100 0.005 0.000 0.760 125 P CB 0.653 32.358 31.700 0.009 0.000 0.773 126 T N -0.361 114.193 114.554 -0.000 0.000 2.810 126 T HA 0.140 4.490 4.350 0.000 0.000 0.277 126 T C 1.283 175.978 174.700 -0.007 0.000 0.973 126 T CA -0.385 61.712 62.100 -0.004 0.000 0.949 126 T CB 0.735 69.598 68.868 -0.007 0.000 1.075 126 T HN 0.310 nan 8.240 nan 0.000 0.537 127 Q N 1.068 120.861 119.800 -0.012 0.000 2.029 127 Q HA -0.166 4.175 4.340 0.000 0.000 0.209 127 Q C 2.368 178.337 176.000 -0.052 0.000 0.999 127 Q CA 2.858 58.647 55.803 -0.024 0.000 0.857 127 Q CB -1.250 27.473 28.738 -0.025 0.000 0.926 127 Q HN 0.903 nan 8.270 nan 0.000 0.415 128 A N -0.721 122.066 122.820 -0.056 0.000 1.933 128 A HA -0.175 4.145 4.320 0.000 0.000 0.218 128 A C 2.325 179.881 177.584 -0.045 0.000 1.175 128 A CA 2.021 54.015 52.037 -0.073 0.000 0.628 128 A CB -1.033 17.936 19.000 -0.053 0.000 0.814 128 A HN 0.575 nan 8.150 nan 0.000 0.444 129 T N -0.248 114.294 114.554 -0.020 0.000 2.857 129 T HA -0.048 4.302 4.350 0.000 0.000 0.266 129 T C 1.761 176.469 174.700 0.013 0.000 1.048 129 T CA 1.247 63.346 62.100 -0.002 0.000 1.139 129 T CB -0.243 68.626 68.868 0.002 0.000 0.874 129 T HN 0.243 nan 8.240 nan 0.000 0.455 130 L N 1.022 122.253 121.223 0.014 0.000 2.093 130 L HA 0.128 4.468 4.340 0.000 0.000 0.208 130 L C 2.082 179.001 176.870 0.081 0.000 1.085 130 L CA 1.303 56.165 54.840 0.036 0.000 0.755 130 L CB -0.555 41.523 42.059 0.032 0.000 0.904 130 L HN 0.265 nan 8.230 nan 0.000 0.435 131 I N -0.719 119.894 120.570 0.071 0.000 2.286 131 I HA -0.250 3.920 4.170 0.000 0.000 0.248 131 I C 2.240 178.487 176.117 0.216 0.000 1.115 131 I CA 0.939 62.344 61.300 0.175 0.000 1.392 131 I CB -0.329 37.549 38.000 -0.203 0.000 1.065 131 I HN 0.287 nan 8.210 nan 0.000 0.418 132 E N 0.747 121.001 120.200 0.090 0.000 2.107 132 E HA -0.127 4.223 4.350 0.000 0.000 0.191 132 E C 2.265 178.911 176.600 0.077 0.000 0.982 132 E CA 1.126 57.575 56.400 0.081 0.000 0.809 132 E CB -0.258 29.464 29.700 0.037 0.000 0.756 132 E HN 0.534 nan 8.360 nan 0.000 0.459 133 I N 0.756 121.363 120.570 0.061 0.000 2.286 133 I HA -0.228 3.942 4.170 0.000 0.000 0.248 133 I C 2.317 178.454 176.117 0.033 0.000 1.115 133 I CA 0.725 62.052 61.300 0.045 0.000 1.392 133 I CB -0.187 37.835 38.000 0.038 0.000 1.065 133 I HN -0.065 nan 8.210 nan 0.000 0.418 134 V N 0.298 120.231 119.914 0.032 0.000 2.358 134 V HA -0.205 3.915 4.120 0.000 0.000 0.246 134 V C 2.490 178.557 176.094 -0.045 0.000 1.047 134 V CA 1.571 63.831 62.300 -0.067 0.000 1.035 134 V CB -0.570 31.107 31.823 -0.242 0.000 0.658 134 V HN 0.370 nan 8.190 nan 0.000 0.452 135 E N 0.579 120.827 120.200 0.080 0.000 2.058 135 E HA -0.196 4.154 4.350 0.000 0.000 0.194 135 E C 2.130 178.757 176.600 0.045 0.000 0.997 135 E CA 1.280 57.742 56.400 0.103 0.000 0.801 135 E CB -0.436 29.364 29.700 0.168 0.000 0.746 135 E HN 0.575 nan 8.360 nan 0.000 0.450 136 N N 0.839 119.561 118.700 0.037 0.000 2.120 136 N HA -0.132 4.608 4.740 0.000 0.000 0.188 136 N C 1.704 177.221 175.510 0.011 0.000 1.024 136 N CA 1.519 54.580 53.050 0.019 0.000 0.852 136 N CB -0.457 38.041 38.487 0.018 0.000 1.003 136 N HN 0.153 nan 8.380 nan 0.000 0.424 137 A N 0.786 123.614 122.820 0.013 0.000 1.969 137 A HA -0.088 4.232 4.320 0.000 0.000 0.218 137 A C 2.152 179.737 177.584 0.003 0.000 1.169 137 A CA 1.199 53.248 52.037 0.020 0.000 0.635 137 A CB -0.367 18.645 19.000 0.020 0.000 0.810 137 A HN 0.227 nan 8.150 nan 0.000 0.445 138 K N -0.273 120.114 120.400 -0.022 0.000 2.147 138 K HA -0.171 4.149 4.320 0.000 0.000 0.205 138 K C 2.118 178.711 176.600 -0.013 0.000 1.049 138 K CA 1.429 57.695 56.287 -0.034 0.000 0.936 138 K CB -0.059 32.410 32.500 -0.051 0.000 0.722 138 K HN 0.678 nan 8.250 nan 0.000 0.446 139 E N 0.328 120.525 120.200 -0.004 0.000 2.028 139 E HA -0.147 4.204 4.350 0.000 0.000 0.190 139 E C 1.851 178.442 176.600 -0.015 0.000 0.984 139 E CA 1.239 57.633 56.400 -0.009 0.000 0.800 139 E CB 0.050 29.745 29.700 -0.008 0.000 0.758 139 E HN 0.067 nan 8.360 nan 0.000 0.448 140 V N 1.828 121.734 119.914 -0.013 0.000 2.380 140 V HA -0.296 3.824 4.120 0.000 0.000 0.251 140 V C 2.610 178.715 176.094 0.017 0.000 1.063 140 V CA 1.981 64.270 62.300 -0.018 0.000 1.055 140 V CB -0.952 30.877 31.823 0.010 0.000 0.657 140 V HN 0.442 nan 8.190 nan 0.000 0.455 141 A N -1.018 121.823 122.820 0.034 0.000 1.841 141 A HA -0.237 4.083 4.320 0.000 0.000 0.214 141 A C 2.081 179.682 177.584 0.029 0.000 1.195 141 A CA 1.501 53.565 52.037 0.046 0.000 0.611 141 A CB -0.539 18.483 19.000 0.036 0.000 0.835 141 A HN 0.527 nan 8.150 nan 0.000 0.443 142 Q N -0.745 119.059 119.800 0.006 0.000 2.425 142 Q HA 0.024 4.365 4.340 0.000 0.000 0.213 142 Q C 0.968 176.965 176.000 -0.004 0.000 0.950 142 Q CA 0.672 56.471 55.803 -0.007 0.000 0.979 142 Q CB -0.160 28.555 28.738 -0.039 0.000 0.997 142 Q HN 0.623 nan 8.270 nan 0.000 0.509 143 K N -0.756 119.646 120.400 0.003 0.000 2.517 143 K HA 0.167 4.487 4.320 0.000 0.000 0.210 143 K C 0.572 177.175 176.600 0.006 0.000 1.166 143 K CA 0.005 56.289 56.287 -0.006 0.000 1.030 143 K CB 0.780 33.260 32.500 -0.034 0.000 0.974 143 K HN 0.211 nan 8.250 nan 0.000 0.585 144 L N -0.526 120.714 121.223 0.028 0.000 2.808 144 L HA 0.349 4.689 4.340 0.000 0.000 0.246 144 L C 0.919 177.826 176.870 0.062 0.000 1.153 144 L CA 0.488 55.358 54.840 0.050 0.000 0.956 144 L CB 1.247 43.352 42.059 0.077 0.000 1.270 144 L HN 0.454 nan 8.230 nan 0.000 0.528 145 G N 0.274 109.109 108.800 0.058 0.000 2.284 145 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 145 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 145 G C 0.070 175.024 174.900 0.091 0.000 1.009 145 G CA -0.578 44.565 45.100 0.072 0.000 0.625 145 G HN 0.073 nan 8.290 nan 0.000 0.501 146 L N 3.444 124.717 121.223 0.083 0.000 2.678 146 L HA 0.293 4.633 4.340 0.000 0.000 0.276 146 L C 0.890 177.832 176.870 0.120 0.000 1.142 146 L CA -0.024 54.875 54.840 0.099 0.000 0.961 146 L CB -0.090 42.015 42.059 0.076 0.000 1.291 146 L HN 0.351 nan 8.230 nan 0.000 0.476 147 H N 4.196 123.305 119.070 0.066 0.000 2.646 147 H HA 0.077 4.633 4.556 0.000 0.000 0.325 147 H C 0.110 175.527 175.328 0.148 0.000 1.075 147 H CA -0.496 55.606 56.048 0.089 0.000 1.421 147 H CB 0.265 30.072 29.762 0.075 0.000 1.461 147 H HN 0.648 nan 8.280 nan 0.000 0.525 148 H N 2.700 121.841 119.070 0.119 0.000 2.702 148 H HA -0.126 4.430 4.556 0.000 0.000 0.328 148 H C -2.367 173.014 175.328 0.088 0.000 1.111 148 H CA 0.290 56.416 56.048 0.130 0.000 1.109 148 H CB -0.807 29.097 29.762 0.236 0.000 1.606 148 H HN 0.538 nan 8.280 nan 0.000 0.399 149 P HA 0.173 nan 4.420 nan 0.000 0.278 149 P C -0.626 176.584 177.300 -0.149 0.000 1.238 149 P CA -0.313 62.747 63.100 -0.067 0.000 0.794 149 P CB 1.077 32.759 31.700 -0.030 0.000 0.955 150 K N 2.554 122.908 120.400 -0.076 0.000 2.248 150 K HA 0.451 4.771 4.320 0.000 0.000 0.281 150 K C -0.112 176.459 176.600 -0.047 0.000 1.054 150 K CA -0.385 55.862 56.287 -0.066 0.000 0.903 150 K CB 0.531 33.025 32.500 -0.011 0.000 1.077 150 K HN 0.445 nan 8.250 nan 0.000 0.474 151 I N 3.010 123.540 120.570 -0.067 0.000 2.359 151 I HA 0.248 4.418 4.170 0.000 0.000 0.284 151 I C -0.183 175.912 176.117 -0.037 0.000 1.018 151 I CA -0.723 60.535 61.300 -0.071 0.000 1.173 151 I CB 1.637 39.550 38.000 -0.143 0.000 1.326 151 I HN 0.588 nan 8.210 nan 0.000 0.462 152 A N 7.863 130.667 122.820 -0.025 0.000 2.289 152 A HA 0.677 4.997 4.320 0.000 0.000 0.298 152 A C -0.341 177.214 177.584 -0.048 0.000 1.208 152 A CA -0.469 51.564 52.037 -0.006 0.000 0.845 152 A CB 0.463 19.461 19.000 -0.003 0.000 1.125 152 A HN 0.739 nan 8.150 nan 0.000 0.517 153 L N 4.087 125.269 121.223 -0.068 0.000 2.268 153 L HA 0.232 4.572 4.340 0.000 0.000 0.289 153 L C -0.301 176.519 176.870 -0.084 0.000 1.064 153 L CA -0.207 54.585 54.840 -0.081 0.000 0.824 153 L CB 0.272 42.270 42.059 -0.101 0.000 1.202 153 L HN 0.594 nan 8.230 nan 0.000 0.433 154 L N 2.927 124.111 121.223 -0.066 0.000 2.453 154 L HA 0.241 4.581 4.340 0.000 0.000 0.272 154 L C 0.562 177.400 176.870 -0.054 0.000 1.182 154 L CA 0.543 55.345 54.840 -0.063 0.000 0.858 154 L CB 0.911 42.935 42.059 -0.058 0.000 1.120 154 L HN 0.638 nan 8.230 nan 0.000 0.474 155 S N 0.982 116.649 115.700 -0.054 0.000 2.543 155 S HA 0.547 5.017 4.470 0.000 0.000 0.274 155 S C 0.112 174.685 174.600 -0.046 0.000 1.149 155 S CA 0.014 58.187 58.200 -0.045 0.000 0.866 155 S CB 1.722 64.897 63.200 -0.041 0.000 1.111 155 S HN 0.642 nan 8.310 nan 0.000 0.457 156 A N 2.372 125.167 122.820 -0.042 0.000 2.251 156 A HA 0.684 5.004 4.320 0.000 0.000 0.209 156 A C 1.195 178.753 177.584 -0.043 0.000 1.187 156 A CA 0.758 52.769 52.037 -0.042 0.000 0.823 156 A CB -0.794 18.183 19.000 -0.038 0.000 0.846 156 A HN 1.296 nan 8.150 nan 0.000 0.486 160 F N 1.432 121.391 119.950 0.014 0.000 2.117 160 F HA -0.081 4.446 4.527 0.000 0.000 0.474 160 F C -1.486 174.316 175.800 0.003 0.000 1.237 160 F CA -0.035 57.967 58.000 0.003 0.000 1.530 160 F CB -0.400 38.610 39.000 0.016 0.000 2.435 160 F HN 0.437 nan 8.300 nan 0.000 0.727 161 N N 8.601 126.867 118.700 -0.723 0.000 2.549 161 N HA 0.399 5.139 4.740 0.000 0.000 0.281 161 N C -2.003 173.081 175.510 -0.710 0.000 1.084 161 N CA -1.396 51.304 53.050 -0.583 0.000 0.862 161 N CB 2.076 40.405 38.487 -0.263 0.000 1.333 161 N HN 0.298 nan 8.380 nan 0.000 0.523 162 P HA -0.167 nan 4.420 nan 0.000 0.219 162 P C 0.826 177.991 177.300 -0.226 0.000 1.144 162 P CA 0.938 63.774 63.100 -0.440 0.000 0.806 162 P CB 0.566 32.137 31.700 -0.215 0.000 0.771 163 K N -0.985 119.295 120.400 -0.200 0.000 2.459 163 K HA 0.091 4.411 4.320 0.000 0.000 0.193 163 K C 0.842 177.375 176.600 -0.112 0.000 1.030 163 K CA -0.042 56.172 56.287 -0.121 0.000 1.026 163 K CB -0.299 32.143 32.500 -0.097 0.000 0.809 163 K HN 0.240 nan 8.250 nan 0.000 0.504 164 M N 0.864 120.374 119.600 -0.150 0.000 2.055 164 M HA 0.214 4.694 4.480 0.000 0.000 0.347 164 M C -2.162 174.085 176.300 -0.088 0.000 1.123 164 M CA -2.157 53.076 55.300 -0.113 0.000 1.035 164 M CB 1.746 34.270 32.600 -0.125 0.000 1.484 164 M HN -0.230 nan 8.290 nan 0.000 0.428 165 P HA -0.202 nan 4.420 nan 0.000 0.215 165 P C 1.239 178.529 177.300 -0.017 0.000 1.163 165 P CA 2.017 65.100 63.100 -0.029 0.000 0.894 165 P CB 0.042 31.728 31.700 -0.023 0.000 0.791 166 S N -1.600 114.086 115.700 -0.023 0.000 2.400 166 S HA -0.174 4.296 4.470 0.000 0.000 0.232 166 S C 2.206 176.803 174.600 -0.005 0.000 1.025 166 S CA 1.687 59.878 58.200 -0.015 0.000 0.993 166 S CB -1.480 61.705 63.200 -0.024 0.000 0.808 166 S HN 0.092 nan 8.310 nan 0.000 0.478 167 S N 0.571 116.262 115.700 -0.014 0.000 2.371 167 S HA -0.003 4.467 4.470 0.000 0.000 0.224 167 S C 1.823 176.515 174.600 0.154 0.000 1.029 167 S CA 1.091 59.309 58.200 0.030 0.000 0.978 167 S CB -0.600 62.539 63.200 -0.101 0.000 0.833 167 S HN 0.437 nan 8.310 nan 0.000 0.466 168 V N 1.832 121.802 119.914 0.094 0.000 2.261 168 V HA -0.111 4.009 4.120 0.000 0.000 0.246 168 V C 2.440 178.607 176.094 0.122 0.000 1.047 168 V CA 1.779 64.185 62.300 0.177 0.000 1.015 168 V CB -0.697 31.175 31.823 0.081 0.000 0.642 168 V HN 0.430 nan 8.190 nan 0.000 0.446 169 L N 0.404 121.664 121.223 0.061 0.000 2.042 169 L HA -0.176 4.164 4.340 0.000 0.000 0.210 169 L C 2.465 179.356 176.870 0.034 0.000 1.076 169 L CA 2.348 57.210 54.840 0.038 0.000 0.749 169 L CB -0.809 41.260 42.059 0.018 0.000 0.893 169 L HN 0.278 nan 8.230 nan 0.000 0.432 170 A N -0.824 122.011 122.820 0.025 0.000 1.873 170 A HA -0.271 4.049 4.320 0.000 0.000 0.215 170 A C 2.420 179.982 177.584 -0.036 0.000 1.186 170 A CA 1.931 53.955 52.037 -0.022 0.000 0.616 170 A CB -0.602 18.361 19.000 -0.061 0.000 0.823 170 A HN 0.450 nan 8.150 nan 0.000 0.442 171 K N -0.069 120.334 120.400 0.005 0.000 2.147 171 K HA -0.178 4.142 4.320 0.000 0.000 0.205 171 K C 1.812 178.404 176.600 -0.013 0.000 1.049 171 K CA 1.644 57.897 56.287 -0.056 0.000 0.936 171 K CB -0.151 32.276 32.500 -0.123 0.000 0.722 171 K HN 0.653 nan 8.250 nan 0.000 0.446 172 E N 0.023 120.242 120.200 0.032 0.000 2.046 172 E HA -0.131 4.219 4.350 0.000 0.000 0.190 172 E C 1.971 178.616 176.600 0.074 0.000 0.982 172 E CA 1.312 57.739 56.400 0.044 0.000 0.800 172 E CB 0.057 29.782 29.700 0.041 0.000 0.756 172 E HN 0.090 nan 8.360 nan 0.000 0.449 173 V N 1.600 121.567 119.914 0.087 0.000 2.594 173 V HA -0.209 3.911 4.120 0.000 0.000 0.253 173 V C 2.201 178.468 176.094 0.288 0.000 1.069 173 V CA 1.912 64.321 62.300 0.181 0.000 1.082 173 V CB -0.675 31.248 31.823 0.166 0.000 0.680 173 V HN 0.327 nan 8.190 nan 0.000 0.469 174 T N 0.511 115.158 114.554 0.155 0.000 2.770 174 T HA -0.089 4.261 4.350 0.000 0.000 0.263 174 T C 2.135 176.942 174.700 0.179 0.000 1.039 174 T CA 1.465 63.661 62.100 0.160 0.000 1.142 174 T CB -0.376 68.511 68.868 0.032 0.000 0.868 174 T HN 0.563 nan 8.240 nan 0.000 0.435 175 A N 1.093 123.982 122.820 0.116 0.000 1.940 175 A HA -0.193 4.127 4.320 0.000 0.000 0.219 175 A C 2.003 179.633 177.584 0.077 0.000 1.176 175 A CA 2.252 54.337 52.037 0.080 0.000 0.631 175 A CB -0.919 18.107 19.000 0.044 0.000 0.814 175 A HN 0.677 nan 8.150 nan 0.000 0.446 176 H N -1.568 117.500 119.070 -0.004 0.000 2.321 176 H HA -0.070 4.486 4.556 0.000 0.000 0.300 176 H C 1.118 176.331 175.328 -0.193 0.000 1.087 176 H CA 2.032 57.995 56.048 -0.141 0.000 1.319 176 H CB -0.282 29.321 29.762 -0.265 0.000 1.379 176 H HN 0.456 nan 8.280 nan 0.000 0.501 177 F N -0.001 119.988 119.950 0.065 0.000 2.731 177 F HA 0.079 4.606 4.527 0.000 0.000 0.304 177 F C 1.469 177.272 175.800 0.005 0.000 1.133 177 F CA -0.009 58.000 58.000 0.014 0.000 1.380 177 F CB -0.100 38.955 39.000 0.093 0.000 1.079 177 F HN 0.209 nan 8.300 nan 0.000 0.550 178 N N 0.974 119.746 118.700 0.120 0.000 2.906 178 N HA -0.059 4.681 4.740 0.000 0.000 0.282 178 N C 0.025 175.559 175.510 0.040 0.000 1.293 178 N CA 0.617 53.723 53.050 0.093 0.000 1.059 178 N CB -0.279 38.252 38.487 0.072 0.000 1.388 178 N HN 0.423 nan 8.380 nan 0.000 0.533 179 D N -1.015 119.411 120.400 0.042 0.000 2.410 179 D HA -0.142 4.498 4.640 0.000 0.000 0.218 179 D C 1.470 177.797 176.300 0.045 0.000 1.359 179 D CA 0.141 54.148 54.000 0.012 0.000 1.348 179 D CB -0.090 40.675 40.800 -0.058 0.000 1.797 179 D HN 0.223 nan 8.370 nan 0.000 0.409 180 Q N 2.059 121.898 119.800 0.064 0.000 2.207 180 Q HA -0.296 4.044 4.340 0.000 0.000 0.215 180 Q C 1.243 177.313 176.000 0.116 0.000 1.006 180 Q CA 2.580 58.442 55.803 0.098 0.000 0.903 180 Q CB -0.667 28.177 28.738 0.176 0.000 0.947 180 Q HN 0.451 nan 8.270 nan 0.000 0.414 181 Q N -0.895 118.997 119.800 0.154 0.000 2.305 181 Q HA -0.398 3.942 4.340 0.000 0.000 0.203 181 Q C 1.210 177.371 176.000 0.269 0.000 0.663 181 Q CA 1.566 57.478 55.803 0.183 0.000 1.389 181 Q CB -1.203 27.585 28.738 0.085 0.000 1.566 181 Q HN 0.800 nan 8.270 nan 0.000 0.755 182 E N -0.570 119.767 120.200 0.229 0.000 2.285 182 E HA 0.204 4.554 4.350 0.000 0.000 0.194 182 E C 0.346 177.103 176.600 0.261 0.000 0.997 182 E CA 0.833 57.365 56.400 0.219 0.000 0.845 182 E CB 0.300 30.061 29.700 0.102 0.000 0.782 182 E HN 0.432 nan 8.360 nan 0.000 0.491 183 A N -0.553 122.307 122.820 0.067 0.000 2.599 183 A HA 0.491 4.811 4.320 0.000 0.000 0.290 183 A C -0.947 176.417 177.584 -0.367 0.000 1.101 183 A CA -0.692 51.115 52.037 -0.383 0.000 0.674 183 A CB 1.848 20.725 19.000 -0.205 0.000 1.277 183 A HN 0.006 nan 8.150 nan 0.000 0.419 184 T N 1.449 115.740 114.554 -0.438 0.000 2.781 184 T HA 0.515 4.865 4.350 0.000 0.000 0.305 184 T C -0.740 173.920 174.700 -0.067 0.000 1.001 184 T CA -0.140 61.873 62.100 -0.145 0.000 0.950 184 T CB 0.474 69.289 68.868 -0.088 0.000 0.955 184 T HN 0.570 nan 8.240 nan 0.000 0.471 185 V N 5.471 125.383 119.914 -0.002 0.000 2.357 185 V HA 0.637 4.757 4.120 0.000 0.000 0.284 185 V C -0.701 175.489 176.094 0.159 0.000 1.018 185 V CA -0.817 61.477 62.300 -0.010 0.000 0.841 185 V CB 0.688 32.415 31.823 -0.159 0.000 0.991 185 V HN 0.811 nan 8.190 nan 0.000 0.437 186 F N 3.269 123.214 119.950 -0.008 0.000 2.601 186 F HA 0.930 5.457 4.527 0.000 0.000 0.309 186 F C 0.101 175.919 175.800 0.030 0.000 1.089 186 F CA -0.088 57.929 58.000 0.029 0.000 0.940 186 F CB 2.359 41.385 39.000 0.044 0.000 1.273 186 F HN 0.682 nan 8.300 nan 0.000 0.450 187 G N 3.365 111.411 108.800 -1.257 0.000 2.489 187 G HA2 0.484 4.444 3.960 0.000 0.000 0.291 187 G HA3 0.484 4.444 3.960 0.000 0.000 0.291 187 G C -3.500 170.890 174.900 -0.850 0.000 1.487 187 G CA -1.247 43.342 45.100 -0.852 0.000 0.795 187 G HN 0.378 nan 8.290 nan 0.000 0.513 188 P HA 0.440 nan 4.420 nan 0.000 0.271 188 P C -0.589 176.621 177.300 -0.149 0.000 1.216 188 P CA -0.155 62.833 63.100 -0.188 0.000 0.771 188 P CB 0.921 32.607 31.700 -0.023 0.000 0.864 189 L N 2.085 123.251 121.223 -0.095 0.000 2.470 189 L HA 0.305 4.645 4.340 0.000 0.000 0.268 189 L C 0.047 176.875 176.870 -0.070 0.000 0.964 189 L CA -0.662 54.155 54.840 -0.039 0.000 0.839 189 L CB 1.995 44.073 42.059 0.033 0.000 1.276 189 L HN 0.411 nan 8.230 nan 0.000 0.403 190 S N 2.464 118.107 115.700 -0.095 0.000 2.593 190 S HA 0.128 4.598 4.470 0.000 0.000 0.269 190 S C 0.929 175.472 174.600 -0.094 0.000 1.334 190 S CA -0.672 57.474 58.200 -0.091 0.000 1.015 190 S CB 1.569 64.709 63.200 -0.099 0.000 0.912 190 S HN 0.603 nan 8.310 nan 0.000 0.541 191 L N 1.679 122.851 121.223 -0.085 0.000 1.990 191 L HA -0.180 4.160 4.340 0.000 0.000 0.213 191 L C 2.302 179.118 176.870 -0.091 0.000 1.072 191 L CA 2.627 57.411 54.840 -0.095 0.000 0.755 191 L CB -1.272 40.741 42.059 -0.077 0.000 0.889 191 L HN 0.973 nan 8.230 nan 0.000 0.432 192 D N -0.711 119.644 120.400 -0.073 0.000 2.123 192 D HA -0.275 4.365 4.640 0.000 0.000 0.196 192 D C 2.139 178.401 176.300 -0.063 0.000 0.992 192 D CA 1.757 55.723 54.000 -0.057 0.000 0.833 192 D CB -0.876 39.894 40.800 -0.049 0.000 0.954 192 D HN 0.468 nan 8.370 nan 0.000 0.455 193 L N -0.069 121.091 121.223 -0.104 0.000 2.549 193 L HA 0.036 4.376 4.340 0.000 0.000 0.229 193 L C 2.384 179.214 176.870 -0.067 0.000 1.158 193 L CA 0.739 55.498 54.840 -0.135 0.000 0.842 193 L CB -0.205 41.657 42.059 -0.330 0.000 0.952 193 L HN 0.130 nan 8.230 nan 0.000 0.452 194 A N -0.892 121.889 122.820 -0.064 0.000 2.140 194 A HA 0.003 4.324 4.320 0.000 0.000 0.209 194 A C 2.075 179.624 177.584 -0.058 0.000 1.181 194 A CA 0.989 52.997 52.037 -0.048 0.000 0.824 194 A CB -0.088 18.862 19.000 -0.084 0.000 0.879 194 A HN 0.387 nan 8.150 nan 0.000 0.480 195 T N -4.506 110.008 114.554 -0.067 0.000 2.959 195 T HA 0.277 4.627 4.350 0.000 0.000 0.254 195 T C 0.596 175.306 174.700 0.017 0.000 1.003 195 T CA 0.645 62.722 62.100 -0.039 0.000 0.950 195 T CB 0.028 68.849 68.868 -0.079 0.000 1.090 195 T HN 0.188 nan 8.240 nan 0.000 0.503 196 S N 0.795 116.502 115.700 0.012 0.000 2.566 196 S HA 0.341 4.811 4.470 0.000 0.000 0.324 196 S C 0.638 175.263 174.600 0.041 0.000 1.081 196 S CA -0.620 57.598 58.200 0.031 0.000 1.105 196 S CB 1.285 64.501 63.200 0.027 0.000 0.981 196 S HN 0.358 nan 8.310 nan 0.000 0.464 197 E N 2.456 122.685 120.200 0.048 0.000 2.268 197 E HA -0.128 4.222 4.350 0.000 0.000 0.195 197 E C 1.593 178.228 176.600 0.059 0.000 0.995 197 E CA 0.484 56.917 56.400 0.055 0.000 0.836 197 E CB 0.136 29.864 29.700 0.048 0.000 0.763 197 E HN 0.695 nan 8.360 nan 0.000 0.491 198 E N 1.085 121.318 120.200 0.055 0.000 2.107 198 E HA -0.131 4.219 4.350 0.000 0.000 0.191 198 E C 1.959 178.617 176.600 0.096 0.000 0.982 198 E CA 0.975 57.412 56.400 0.061 0.000 0.809 198 E CB 0.035 29.766 29.700 0.051 0.000 0.756 198 E HN 0.191 nan 8.360 nan 0.000 0.459 199 A N 0.739 123.607 122.820 0.080 0.000 1.969 199 A HA -0.091 4.229 4.320 0.000 0.000 0.218 199 A C 2.491 180.126 177.584 0.085 0.000 1.169 199 A CA 1.245 53.327 52.037 0.075 0.000 0.635 199 A CB -0.505 18.508 19.000 0.020 0.000 0.810 199 A HN 0.185 nan 8.150 nan 0.000 0.445 200 V N -0.370 119.601 119.914 0.095 0.000 2.343 200 V HA -0.232 3.888 4.120 0.000 0.000 0.247 200 V C 2.972 179.156 176.094 0.150 0.000 1.051 200 V CA 1.974 64.362 62.300 0.147 0.000 1.036 200 V CB -1.024 30.893 31.823 0.156 0.000 0.654 200 V HN 0.615 nan 8.190 nan 0.000 0.451 201 A N -1.271 121.621 122.820 0.119 0.000 1.874 201 A HA -0.193 4.127 4.320 0.000 0.000 0.214 201 A C 2.116 179.790 177.584 0.149 0.000 1.189 201 A CA 1.455 53.555 52.037 0.105 0.000 0.615 201 A CB -0.907 18.132 19.000 0.064 0.000 0.830 201 A HN 0.674 nan 8.150 nan 0.000 0.443 202 H N -1.044 118.048 119.070 0.036 0.000 2.543 202 H HA -0.001 4.555 4.556 0.000 0.000 0.286 202 H C 1.654 177.002 175.328 0.034 0.000 1.037 202 H CA 1.270 57.335 56.048 0.028 0.000 1.250 202 H CB 0.146 29.919 29.762 0.018 0.000 1.373 202 H HN 0.457 nan 8.280 nan 0.000 0.580 203 K N -0.031 120.456 120.400 0.145 0.000 2.374 203 K HA 0.053 4.373 4.320 0.000 0.000 0.202 203 K C -0.061 176.614 176.600 0.125 0.000 1.040 203 K CA -0.260 56.078 56.287 0.085 0.000 1.085 203 K CB 0.611 33.140 32.500 0.048 0.000 0.873 203 K HN 0.080 nan 8.250 nan 0.000 0.539 204 R N 0.308 120.886 120.500 0.129 0.000 3.405 204 R HA -0.254 4.086 4.340 0.000 0.000 0.258 204 R C -0.884 175.491 176.300 0.126 0.000 1.030 204 R CA 0.718 56.879 56.100 0.102 0.000 0.691 204 R CB -2.829 27.515 30.300 0.074 0.000 1.093 204 R HN 0.361 nan 8.270 nan 0.000 0.448 205 Y N 0.659 120.971 120.300 0.021 0.000 2.320 205 Y HA 0.397 4.947 4.550 0.000 0.000 0.324 205 Y C 0.225 176.124 175.900 -0.001 0.000 1.190 205 Y CA -0.467 57.641 58.100 0.014 0.000 1.215 205 Y CB 1.301 39.774 38.460 0.021 0.000 1.221 205 Y HN 0.209 nan 8.280 nan 0.000 0.486 206 S N 3.396 118.539 115.700 -0.929 0.000 2.571 206 S HA 0.942 5.412 4.470 0.000 0.000 0.284 206 S C -0.529 173.427 174.600 -1.073 0.000 1.128 206 S CA -0.189 57.564 58.200 -0.745 0.000 0.970 206 S CB 1.428 64.416 63.200 -0.353 0.000 1.039 206 S HN 1.306 nan 8.310 nan 0.000 0.485 207 G N 1.625 109.984 108.800 -0.736 0.000 2.495 207 G HA2 0.583 4.543 3.960 0.000 0.000 0.294 207 G HA3 0.583 4.543 3.960 0.000 0.000 0.294 207 G C -2.814 171.876 174.900 -0.351 0.000 1.397 207 G CA -0.922 43.830 45.100 -0.581 0.000 0.790 207 G HN 0.426 nan 8.290 nan 0.000 0.486 208 P HA 0.049 nan 4.420 nan 0.000 0.215 208 P C 0.420 177.673 177.300 -0.078 0.000 1.157 208 P CA 0.987 63.950 63.100 -0.229 0.000 0.874 208 P CB 0.162 31.692 31.700 -0.282 0.000 0.790 209 I N -0.760 119.801 120.570 -0.015 0.000 2.354 209 I HA 0.262 4.432 4.170 0.000 0.000 0.286 209 I C -0.065 176.142 176.117 0.149 0.000 1.007 209 I CA -0.317 61.033 61.300 0.084 0.000 1.167 209 I CB 1.232 39.314 38.000 0.137 0.000 1.320 209 I HN -0.220 nan 8.210 nan 0.000 0.458 210 M N 5.279 124.945 119.600 0.110 0.000 2.325 210 M HA 0.319 4.799 4.480 0.000 0.000 0.305 210 M C 0.848 177.208 176.300 0.099 0.000 1.047 210 M CA -0.177 55.212 55.300 0.148 0.000 0.981 210 M CB 1.294 33.958 32.600 0.107 0.000 1.307 210 M HN 0.873 nan 8.290 nan 0.000 0.418 211 G N 1.449 110.298 108.800 0.083 0.000 2.203 211 G HA2 -0.245 3.715 3.960 0.000 0.000 0.263 211 G HA3 -0.245 3.715 3.960 0.000 0.000 0.263 211 G C -0.210 174.717 174.900 0.045 0.000 1.012 211 G CA 0.691 45.820 45.100 0.048 0.000 0.749 211 G HN 0.837 nan 8.290 nan 0.000 0.512 212 D N -1.256 119.173 120.400 0.048 0.000 2.908 212 D HA 0.548 5.188 4.640 0.000 0.000 0.361 212 D C 0.628 176.955 176.300 0.045 0.000 1.416 212 D CA 0.252 54.282 54.000 0.050 0.000 0.796 212 D CB 0.054 40.885 40.800 0.051 0.000 1.185 212 D HN 0.744 nan 8.370 nan 0.000 0.451 213 A N 0.189 123.025 122.820 0.027 0.000 2.371 213 A HA 0.339 4.659 4.320 0.000 0.000 0.257 213 A C 0.704 178.314 177.584 0.044 0.000 1.089 213 A CA -0.294 51.752 52.037 0.014 0.000 0.794 213 A CB 0.738 19.719 19.000 -0.032 0.000 1.029 213 A HN 0.147 nan 8.150 nan 0.000 0.488 214 D N 0.417 120.846 120.400 0.048 0.000 2.380 214 D HA 0.190 4.830 4.640 0.000 0.000 0.212 214 D C 0.048 176.412 176.300 0.107 0.000 1.021 214 D CA 1.038 55.092 54.000 0.090 0.000 0.884 214 D CB 0.420 41.258 40.800 0.063 0.000 1.001 214 D HN 0.500 nan 8.370 nan 0.000 0.506 215 I N 1.403 122.000 120.570 0.046 0.000 2.582 215 I HA 0.281 4.451 4.170 0.000 0.000 0.292 215 I C -0.922 175.180 176.117 -0.025 0.000 1.066 215 I CA -0.663 60.662 61.300 0.041 0.000 1.053 215 I CB 2.823 40.835 38.000 0.020 0.000 1.241 215 I HN -0.342 nan 8.210 nan 0.000 0.421 216 L N 6.255 127.458 121.223 -0.033 0.000 2.333 216 L HA 0.605 4.945 4.340 0.000 0.000 0.280 216 L C -0.823 176.030 176.870 -0.028 0.000 1.004 216 L CA -0.927 53.858 54.840 -0.092 0.000 0.820 216 L CB 2.033 43.957 42.059 -0.224 0.000 1.247 216 L HN 0.243 nan 8.230 nan 0.000 0.416 217 V N 3.926 123.818 119.914 -0.037 0.000 2.409 217 V HA 0.365 4.485 4.120 0.000 0.000 0.291 217 V C 0.220 176.303 176.094 -0.018 0.000 1.020 217 V CA -0.788 61.502 62.300 -0.016 0.000 0.848 217 V CB 1.888 33.694 31.823 -0.027 0.000 0.990 217 V HN 0.531 nan 8.190 nan 0.000 0.430 218 V N 3.572 123.486 119.914 -0.000 0.000 2.904 218 V HA 0.491 4.611 4.120 0.000 0.000 0.305 218 V C -1.798 174.295 176.094 -0.003 0.000 1.067 218 V CA -1.468 60.830 62.300 -0.003 0.000 1.044 218 V CB 1.027 32.857 31.823 0.011 0.000 1.050 218 V HN 0.621 nan 8.190 nan 0.000 0.475 219 P HA 0.107 nan 4.420 nan 0.000 0.219 219 P C 0.499 177.798 177.300 -0.002 0.000 1.154 219 P CA 1.252 64.349 63.100 -0.006 0.000 0.826 219 P CB 0.093 31.787 31.700 -0.011 0.000 0.795 220 T N -4.260 110.294 114.554 -0.001 0.000 2.841 220 T HA 0.391 4.741 4.350 0.000 0.000 0.296 220 T C 1.075 175.775 174.700 -0.001 0.000 1.166 220 T CA -0.831 61.268 62.100 -0.001 0.000 1.007 220 T CB 0.746 69.612 68.868 -0.004 0.000 1.253 220 T HN -0.032 nan 8.240 nan 0.000 0.511 221 I N -1.332 119.233 120.570 -0.007 0.000 2.546 221 I HA 0.039 4.209 4.170 0.000 0.000 0.255 221 I C 1.561 177.671 176.117 -0.012 0.000 1.163 221 I CA 1.002 62.292 61.300 -0.017 0.000 1.457 221 I CB -0.541 37.441 38.000 -0.031 0.000 1.092 221 I HN 0.459 nan 8.210 nan 0.000 0.434 222 D N 1.827 122.224 120.400 -0.005 0.000 2.123 222 D HA -0.119 4.521 4.640 0.000 0.000 0.196 222 D C 2.491 178.799 176.300 0.013 0.000 0.992 222 D CA 1.376 55.377 54.000 0.002 0.000 0.833 222 D CB 0.047 40.848 40.800 0.002 0.000 0.954 222 D HN 0.314 nan 8.370 nan 0.000 0.455 223 V N 0.720 120.640 119.914 0.011 0.000 2.323 223 V HA -0.108 4.012 4.120 0.000 0.000 0.244 223 V C 2.563 178.679 176.094 0.036 0.000 1.041 223 V CA 1.912 64.223 62.300 0.018 0.000 1.025 223 V CB -0.820 31.007 31.823 0.007 0.000 0.656 223 V HN 0.207 nan 8.190 nan 0.000 0.451 224 G N 0.100 108.919 108.800 0.032 0.000 2.418 224 G HA2 -0.318 3.642 3.960 0.000 0.000 0.217 224 G HA3 -0.318 3.642 3.960 0.000 0.000 0.217 224 G C 1.530 176.477 174.900 0.079 0.000 1.158 224 G CA 0.956 46.089 45.100 0.055 0.000 0.771 224 G HN 0.492 nan 8.290 nan 0.000 0.545 225 N N 0.136 118.856 118.700 0.032 0.000 2.142 225 N HA -0.139 4.601 4.740 0.000 0.000 0.186 225 N C 2.234 177.816 175.510 0.121 0.000 1.023 225 N CA 1.417 54.488 53.050 0.036 0.000 0.852 225 N CB -0.544 37.935 38.487 -0.013 0.000 0.998 225 N HN 0.276 nan 8.380 nan 0.000 0.424 226 C N 0.560 119.915 119.300 0.091 0.000 2.436 226 C HA -0.058 4.402 4.460 0.000 0.000 0.277 226 C C 2.858 177.924 174.990 0.125 0.000 1.241 226 C CA 0.526 59.604 59.018 0.100 0.000 1.721 226 C CB -1.438 26.343 27.740 0.068 0.000 2.043 226 C HN 0.536 nan 8.230 nan 0.000 0.472 227 L N 0.070 121.365 121.223 0.118 0.000 2.042 227 L HA -0.108 4.232 4.340 0.000 0.000 0.210 227 L C 2.219 179.180 176.870 0.151 0.000 1.076 227 L CA 2.314 57.227 54.840 0.122 0.000 0.749 227 L CB -1.442 40.679 42.059 0.104 0.000 0.893 227 L HN 0.590 nan 8.230 nan 0.000 0.432 228 Y N 0.464 120.798 120.300 0.055 0.000 2.081 228 Y HA -0.312 4.238 4.550 0.000 0.000 0.280 228 Y C 2.462 178.378 175.900 0.027 0.000 1.163 228 Y CA 2.359 60.485 58.100 0.044 0.000 1.135 228 Y CB -0.119 38.350 38.460 0.016 0.000 0.970 228 Y HN 0.176 nan 8.280 nan 0.000 0.498 229 K N -0.331 120.178 120.400 0.181 0.000 2.155 229 K HA -0.113 4.207 4.320 0.000 0.000 0.203 229 K C 2.343 178.928 176.600 -0.025 0.000 1.052 229 K CA 1.332 57.657 56.287 0.063 0.000 0.948 229 K CB -0.239 32.334 32.500 0.122 0.000 0.728 229 K HN 0.468 nan 8.250 nan 0.000 0.448 230 S N 1.296 117.040 115.700 0.074 0.000 2.406 230 S HA -0.068 4.402 4.470 0.000 0.000 0.228 230 S C 2.034 176.689 174.600 0.092 0.000 1.020 230 S CA 0.673 58.982 58.200 0.181 0.000 0.965 230 S CB -0.477 62.876 63.200 0.255 0.000 0.798 230 S HN 0.171 nan 8.310 nan 0.000 0.488 231 L N 0.951 122.179 121.223 0.009 0.000 2.141 231 L HA -0.057 4.283 4.340 0.000 0.000 0.209 231 L C 2.908 179.717 176.870 -0.101 0.000 1.094 231 L CA 1.450 56.271 54.840 -0.031 0.000 0.763 231 L CB -1.003 41.024 42.059 -0.054 0.000 0.908 231 L HN 0.376 nan 8.230 nan 0.000 0.437 232 T N -0.074 114.372 114.554 -0.180 0.000 2.770 232 T HA -0.031 4.319 4.350 0.000 0.000 0.258 232 T C 1.958 176.566 174.700 -0.153 0.000 1.039 232 T CA 0.924 62.914 62.100 -0.183 0.000 1.143 232 T CB -0.080 68.638 68.868 -0.249 0.000 0.866 232 T HN 0.130 nan 8.240 nan 0.000 0.428 233 L N -0.341 120.700 121.223 -0.303 0.000 2.027 233 L HA 0.016 4.356 4.340 0.000 0.000 0.206 233 L C 1.927 178.474 176.870 -0.539 0.000 1.074 233 L CA 1.632 56.132 54.840 -0.567 0.000 0.745 233 L CB -0.405 40.988 42.059 -1.110 0.000 0.898 233 L HN 0.296 nan 8.230 nan 0.000 0.433 234 F N -2.035 117.924 119.950 0.015 0.000 2.727 234 F HA 0.272 4.799 4.527 0.000 0.000 0.302 234 F C 2.141 177.756 175.800 -0.309 0.000 1.107 234 F CA 0.275 58.220 58.000 -0.091 0.000 1.277 234 F CB -0.328 38.631 39.000 -0.068 0.000 1.079 234 F HN -0.101 nan 8.300 nan 0.000 0.594 235 G N -1.456 107.313 108.800 -0.052 0.000 2.838 235 G HA2 0.007 3.967 3.960 0.000 0.000 0.210 235 G HA3 0.007 3.967 3.960 0.000 0.000 0.210 235 G C 0.045 174.887 174.900 -0.096 0.000 1.153 235 G CA 0.112 45.145 45.100 -0.112 0.000 0.778 235 G HN 0.632 nan 8.290 nan 0.000 0.539 236 H N -0.796 118.252 119.070 -0.037 0.000 2.770 236 H HA -0.168 4.388 4.556 0.000 0.000 0.309 236 H C 0.863 176.144 175.328 -0.077 0.000 1.206 236 H CA -0.366 55.650 56.048 -0.053 0.000 1.147 236 H CB -1.567 28.180 29.762 -0.024 0.000 1.422 236 H HN 0.567 nan 8.280 nan 0.000 0.420 237 A N 1.181 123.995 122.820 -0.010 0.000 2.295 237 A HA 0.550 4.870 4.320 0.000 0.000 0.318 237 A C 0.300 177.791 177.584 -0.154 0.000 1.134 237 A CA -0.741 51.232 52.037 -0.106 0.000 0.827 237 A CB 0.945 19.845 19.000 -0.166 0.000 1.136 237 A HN 0.326 nan 8.150 nan 0.000 0.493 238 K N 0.722 120.997 120.400 -0.208 0.000 2.201 238 K HA 0.569 4.889 4.320 0.000 0.000 0.278 238 K C -1.098 175.298 176.600 -0.340 0.000 1.027 238 K CA -0.294 55.813 56.287 -0.299 0.000 0.909 238 K CB 1.555 33.810 32.500 -0.409 0.000 1.062 238 K HN 0.419 nan 8.250 nan 0.000 0.465 239 V N 0.868 120.613 119.914 -0.281 0.000 2.876 239 V HA 0.746 4.866 4.120 0.000 0.000 0.312 239 V C -0.057 176.007 176.094 -0.050 0.000 1.085 239 V CA -1.002 61.175 62.300 -0.205 0.000 0.945 239 V CB 2.175 33.858 31.823 -0.233 0.000 1.017 239 V HN 0.941 nan 8.190 nan 0.000 0.428 240 G N 0.594 109.354 108.800 -0.066 0.000 2.746 240 G HA2 0.751 4.711 3.960 0.000 0.000 0.297 240 G HA3 0.751 4.711 3.960 0.000 0.000 0.297 240 G C -0.743 174.160 174.900 0.004 0.000 1.426 240 G CA -0.052 45.074 45.100 0.042 0.000 0.989 240 G HN 1.158 nan 8.290 nan 0.000 0.520 241 G N -0.518 108.412 108.800 0.218 0.000 2.672 241 G HA2 0.935 4.895 3.960 0.000 0.000 0.292 241 G HA3 0.935 4.895 3.960 0.000 0.000 0.292 241 G C -0.572 174.413 174.900 0.142 0.000 1.375 241 G CA 0.050 45.272 45.100 0.204 0.000 0.890 241 G HN 1.359 nan 8.290 nan 0.000 0.476 242 T N -1.978 112.514 114.554 -0.105 0.000 2.843 242 T HA 0.649 4.999 4.350 0.000 0.000 0.302 242 T C -0.912 173.621 174.700 -0.279 0.000 1.232 242 T CA -0.812 61.208 62.100 -0.134 0.000 1.009 242 T CB 1.779 70.576 68.868 -0.119 0.000 1.254 242 T HN 0.398 nan 8.240 nan 0.000 0.504 243 I N 2.963 123.456 120.570 -0.129 0.000 2.331 243 I HA 0.500 4.670 4.170 0.000 0.000 0.292 243 I C 0.735 176.809 176.117 -0.073 0.000 0.998 243 I CA -0.739 60.517 61.300 -0.073 0.000 1.267 243 I CB 1.018 39.015 38.000 -0.005 0.000 1.386 243 I HN 0.805 nan 8.210 nan 0.000 0.476 244 V N 2.381 122.260 119.914 -0.057 0.000 3.177 244 V HA 1.042 5.162 4.120 0.000 0.000 0.319 244 V C 0.685 176.761 176.094 -0.030 0.000 1.125 244 V CA 0.133 62.401 62.300 -0.054 0.000 1.029 244 V CB 1.292 33.084 31.823 -0.052 0.000 1.119 244 V HN 0.969 nan 8.190 nan 0.000 0.452 245 G N 0.214 108.997 108.800 -0.029 0.000 2.352 245 G HA2 -0.123 3.838 3.960 0.000 0.000 0.204 245 G HA3 -0.123 3.838 3.960 0.000 0.000 0.204 245 G C 0.409 175.295 174.900 -0.025 0.000 1.004 245 G CA 0.558 45.647 45.100 -0.018 0.000 0.648 245 G HN 1.615 nan 8.290 nan 0.000 0.491 246 T N -1.142 113.392 114.554 -0.034 0.000 2.880 246 T HA 0.581 4.931 4.350 0.000 0.000 0.279 246 T C 1.283 175.959 174.700 -0.040 0.000 0.990 246 T CA 0.381 62.459 62.100 -0.037 0.000 0.938 246 T CB 1.516 70.358 68.868 -0.043 0.000 1.206 246 T HN 0.589 nan 8.240 nan 0.000 0.573 247 K N -0.347 120.030 120.400 -0.040 0.000 2.551 247 K HA 0.333 4.653 4.320 0.000 0.000 0.192 247 K C -0.257 176.315 176.600 -0.047 0.000 1.027 247 K CA -0.137 56.127 56.287 -0.039 0.000 1.059 247 K CB -0.052 32.427 32.500 -0.034 0.000 0.831 247 K HN 0.289 nan 8.250 nan 0.000 0.508 248 V N 1.465 121.346 119.914 -0.055 0.000 3.000 248 V HA 0.224 4.344 4.120 0.000 0.000 0.300 248 V C -2.728 173.319 176.094 -0.078 0.000 1.251 248 V CA -2.126 60.135 62.300 -0.065 0.000 0.972 248 V CB 2.484 34.273 31.823 -0.056 0.000 1.065 248 V HN 0.050 nan 8.190 nan 0.000 0.431 249 P HA 0.167 nan 4.420 nan 0.000 0.263 249 P C -1.042 176.206 177.300 -0.088 0.000 1.195 249 P CA 0.208 63.232 63.100 -0.127 0.000 0.762 249 P CB 0.413 32.002 31.700 -0.184 0.000 0.799 250 V N 5.284 125.154 119.914 -0.073 0.000 2.409 250 V HA 0.223 4.343 4.120 0.000 0.000 0.291 250 V C 0.128 176.211 176.094 -0.019 0.000 1.020 250 V CA -0.662 61.615 62.300 -0.039 0.000 0.848 250 V CB 2.084 33.888 31.823 -0.031 0.000 0.990 250 V HN 0.191 nan 8.190 nan 0.000 0.430 251 V N 6.627 126.547 119.914 0.010 0.000 2.333 251 V HA 0.368 4.488 4.120 0.000 0.000 0.274 251 V C 0.049 176.180 176.094 0.061 0.000 1.028 251 V CA -0.384 61.943 62.300 0.045 0.000 0.851 251 V CB 1.320 33.182 31.823 0.064 0.000 1.000 251 V HN 0.627 nan 8.190 nan 0.000 0.456 252 L N 5.118 126.388 121.223 0.080 0.000 2.283 252 L HA 0.416 4.756 4.340 0.000 0.000 0.287 252 L C 0.395 177.316 176.870 0.084 0.000 1.073 252 L CA 0.211 55.098 54.840 0.077 0.000 0.822 252 L CB 1.013 43.124 42.059 0.088 0.000 1.186 252 L HN 0.580 nan 8.230 nan 0.000 0.436 253 T N 1.657 116.254 114.554 0.070 0.000 2.823 253 T HA 0.423 4.773 4.350 0.000 0.000 0.279 253 T C -0.045 174.688 174.700 0.055 0.000 0.998 253 T CA -0.541 61.602 62.100 0.071 0.000 0.994 253 T CB 1.699 70.611 68.868 0.073 0.000 0.960 253 T HN 0.674 nan 8.240 nan 0.000 0.448 254 S N 2.555 118.287 115.700 0.053 0.000 2.578 254 S HA 0.468 4.938 4.470 0.000 0.000 0.301 254 S C 1.165 175.789 174.600 0.040 0.000 1.091 254 S CA -0.996 57.228 58.200 0.041 0.000 1.032 254 S CB 1.801 65.021 63.200 0.034 0.000 1.064 254 S HN 0.735 nan 8.310 nan 0.000 0.508 255 R N 1.050 121.570 120.500 0.033 0.000 2.091 255 R HA -0.103 4.237 4.340 0.000 0.000 0.238 255 R C 2.117 178.434 176.300 0.028 0.000 1.136 255 R CA 1.931 58.049 56.100 0.030 0.000 0.959 255 R CB -0.796 29.519 30.300 0.026 0.000 0.856 255 R HN 0.734 nan 8.270 nan 0.000 0.437 256 S N 0.251 115.968 115.700 0.027 0.000 2.447 256 S HA -0.077 4.393 4.470 0.000 0.000 0.233 256 S C -0.017 174.602 174.600 0.033 0.000 1.006 256 S CA 0.384 58.600 58.200 0.026 0.000 0.957 256 S CB -0.208 63.006 63.200 0.023 0.000 0.773 256 S HN 0.285 nan 8.310 nan 0.000 0.507 257 D N 1.998 122.423 120.400 0.042 0.000 2.382 257 D HA 0.215 4.856 4.640 0.000 0.000 0.245 257 D C 0.278 176.608 176.300 0.049 0.000 1.120 257 D CA 0.241 54.275 54.000 0.055 0.000 0.890 257 D CB 1.370 42.212 40.800 0.070 0.000 1.201 257 D HN 0.435 nan 8.370 nan 0.000 0.433 258 S N 0.258 115.989 115.700 0.052 0.000 2.600 258 S HA 0.126 4.596 4.470 0.000 0.000 0.265 258 S C 1.495 176.120 174.600 0.041 0.000 1.325 258 S CA -0.048 58.173 58.200 0.036 0.000 1.002 258 S CB 1.110 64.329 63.200 0.031 0.000 0.921 258 S HN 0.536 nan 8.310 nan 0.000 0.554 259 T N -1.239 113.325 114.554 0.015 0.000 2.857 259 T HA -0.038 4.312 4.350 0.000 0.000 0.266 259 T C 1.442 176.156 174.700 0.024 0.000 1.048 259 T CA 0.899 63.009 62.100 0.015 0.000 1.139 259 T CB -0.577 68.270 68.868 -0.035 0.000 0.874 259 T HN 0.616 nan 8.240 nan 0.000 0.455 260 E N 1.591 121.775 120.200 -0.027 0.000 2.204 260 E HA -0.111 4.239 4.350 0.000 0.000 0.195 260 E C 2.622 179.175 176.600 -0.077 0.000 0.990 260 E CA 1.402 57.754 56.400 -0.080 0.000 0.821 260 E CB -0.207 29.446 29.700 -0.079 0.000 0.750 260 E HN 0.811 nan 8.360 nan 0.000 0.477 261 S N 0.972 116.712 115.700 0.066 0.000 2.362 261 S HA -0.123 4.348 4.470 0.000 0.000 0.221 261 S C 1.889 176.593 174.600 0.174 0.000 1.032 261 S CA 1.032 59.334 58.200 0.170 0.000 0.973 261 S CB -0.344 62.954 63.200 0.163 0.000 0.849 261 S HN 0.279 nan 8.310 nan 0.000 0.465 262 K N -0.238 120.251 120.400 0.148 0.000 2.515 262 K HA 0.038 4.358 4.320 0.000 0.000 0.196 262 K C 1.674 178.388 176.600 0.189 0.000 1.038 262 K CA 0.760 57.141 56.287 0.157 0.000 0.967 262 K CB -0.414 32.164 32.500 0.129 0.000 0.780 262 K HN 0.386 nan 8.250 nan 0.000 0.483 263 F N 2.277 122.217 119.950 -0.015 0.000 2.179 263 F HA -0.004 4.523 4.527 0.000 0.000 0.292 263 F C 2.182 177.991 175.800 0.015 0.000 1.089 263 F CA 1.019 58.996 58.000 -0.038 0.000 1.295 263 F CB -0.163 38.747 39.000 -0.150 0.000 1.041 263 F HN 0.028 nan 8.300 nan 0.000 0.487 264 H N -0.399 118.718 119.070 0.079 0.000 2.352 264 H HA -0.101 4.455 4.556 0.000 0.000 0.299 264 H C 2.451 177.780 175.328 0.002 0.000 1.097 264 H CA 1.566 57.599 56.048 -0.024 0.000 1.311 264 H CB -0.821 28.962 29.762 0.036 0.000 1.377 264 H HN 0.228 nan 8.280 nan 0.000 0.504 265 S N 0.678 116.496 115.700 0.196 0.000 2.382 265 S HA -0.113 4.357 4.470 0.000 0.000 0.228 265 S C 2.288 176.970 174.600 0.137 0.000 1.027 265 S CA 0.833 59.158 58.200 0.209 0.000 0.991 265 S CB -0.347 62.968 63.200 0.193 0.000 0.823 265 S HN 0.160 nan 8.310 nan 0.000 0.469 266 L N 2.146 123.396 121.223 0.046 0.000 2.046 266 L HA -0.036 4.305 4.340 0.000 0.000 0.208 266 L C 2.210 179.030 176.870 -0.084 0.000 1.077 266 L CA 1.704 56.539 54.840 -0.007 0.000 0.747 266 L CB -0.427 41.640 42.059 0.013 0.000 0.896 266 L HN 0.134 nan 8.230 nan 0.000 0.432 267 R N -1.761 118.631 120.500 -0.179 0.000 2.115 267 R HA -0.160 4.180 4.340 0.000 0.000 0.230 267 R C 2.204 178.502 176.300 -0.004 0.000 1.111 267 R CA 1.421 57.432 56.100 -0.148 0.000 0.976 267 R CB -0.624 29.557 30.300 -0.198 0.000 0.870 267 R HN 0.332 nan 8.270 nan 0.000 0.445 268 F N 1.760 121.646 119.950 -0.107 0.000 2.146 268 F HA -0.046 4.481 4.527 0.000 0.000 0.298 268 F C 2.205 177.941 175.800 -0.107 0.000 1.096 268 F CA 0.952 58.901 58.000 -0.085 0.000 1.275 268 F CB -0.509 38.462 39.000 -0.048 0.000 1.008 268 F HN -0.044 nan 8.300 nan 0.000 0.480 269 A N 0.303 123.023 122.820 -0.167 0.000 1.930 269 A HA -0.178 4.142 4.320 0.000 0.000 0.217 269 A C 2.325 179.739 177.584 -0.284 0.000 1.175 269 A CA 1.794 53.662 52.037 -0.282 0.000 0.627 269 A CB -0.741 18.176 19.000 -0.138 0.000 0.815 269 A HN 0.476 nan 8.150 nan 0.000 0.443 270 M N -1.181 118.274 119.600 -0.240 0.000 2.132 270 M HA -0.126 4.354 4.480 0.000 0.000 0.263 270 M C 2.347 178.254 176.300 -0.655 0.000 1.065 270 M CA 1.399 56.494 55.300 -0.342 0.000 1.122 270 M CB -0.293 32.175 32.600 -0.221 0.000 1.365 270 M HN 0.323 nan 8.290 nan 0.000 0.411 271 R N 0.144 120.374 120.500 -0.450 0.000 2.152 271 R HA -0.157 4.183 4.340 0.000 0.000 0.232 271 R C 2.012 178.121 176.300 -0.317 0.000 1.117 271 R CA 1.228 57.104 56.100 -0.374 0.000 0.981 271 R CB -0.298 29.965 30.300 -0.062 0.000 0.870 271 R HN 0.583 nan 8.270 nan 0.000 0.451 272 Q N -0.161 119.429 119.800 -0.350 0.000 2.311 272 Q HA -0.035 4.305 4.340 0.000 0.000 0.203 272 Q C 1.918 177.794 176.000 -0.206 0.000 0.954 272 Q CA 0.777 56.410 55.803 -0.284 0.000 0.885 272 Q CB 0.313 28.815 28.738 -0.394 0.000 0.963 272 Q HN 0.166 nan 8.270 nan 0.000 0.471 273 V N 0.231 119.993 119.914 -0.253 0.000 2.719 273 V HA -0.133 3.987 4.120 0.000 0.000 0.252 273 V C 1.027 177.125 176.094 0.007 0.000 1.065 273 V CA 1.058 63.279 62.300 -0.132 0.000 1.086 273 V CB -0.527 31.219 31.823 -0.128 0.000 0.700 273 V HN 0.367 nan 8.190 nan 0.000 0.467 274 H N 0.000 119.042 119.070 -0.046 0.000 2.539 274 H HA 0.000 4.556 4.556 0.000 0.000 0.296 274 H CA 0.000 56.032 56.048 -0.027 0.000 1.023 274 H CB 0.000 29.752 29.762 -0.017 0.000 1.292 274 H HN 0.000 nan 8.280 nan 0.000 0.496