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 2hk8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MINAQTQLYG VIGFPVKHSL SPVFQNALIR YAGLNAVYLA FEINPEELKK DATA SEQUENCE AFEGFKALKV KGINVTVPFK EEIIPLLDYV EDTAKEIGAV NTVKFENGKA DATA SEQUENCE YGYNTDWIGF LKSLKSLIPE VKEKSILVLG AGGASRAVIY ALVKEGAKVF DATA SEQUENCE LWNRTKEKAI KLAQKFPLEV VNSPEEVIDK VQVIVNTTSV GLKDEDPEIF DATA SEQUENCE NYDLIKKDHV VVDIIYKETK LLKKAKEKGA KLLDGLPMLL WQGIEAFKIW DATA SEQUENCE NGCEVPYSVA ERSVRD 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 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 I N 4.329 124.910 120.570 0.019 0.000 2.533 2 I HA 0.107 4.367 4.170 0.151 0.000 0.284 2 I C -0.356 175.771 176.117 0.016 0.000 1.109 2 I CA 0.069 61.381 61.300 0.021 0.000 1.412 2 I CB 0.203 38.215 38.000 0.021 0.000 1.396 2 I HN 0.463 nan 8.210 nan 0.000 0.543 3 N N 4.327 123.038 118.700 0.017 0.000 3.316 3 N HA 0.452 5.283 4.740 0.151 0.000 0.300 3 N C 0.097 175.614 175.510 0.011 0.000 1.567 3 N CA -0.663 52.394 53.050 0.012 0.000 0.821 3 N CB 0.779 39.272 38.487 0.011 0.000 1.748 3 N HN 0.379 nan 8.380 nan 0.000 0.603 4 A N -1.292 121.532 122.820 0.007 0.000 2.248 4 A HA -0.058 4.352 4.320 0.151 0.000 0.210 4 A C 1.443 179.029 177.584 0.003 0.000 1.174 4 A CA 1.178 53.217 52.037 0.003 0.000 0.750 4 A CB -0.749 18.250 19.000 -0.000 0.000 0.780 4 A HN 0.588 nan 8.150 nan 0.000 0.478 5 Q N -1.105 118.700 119.800 0.009 0.000 2.352 5 Q HA 0.116 4.547 4.340 0.151 0.000 0.212 5 Q C 0.162 176.173 176.000 0.019 0.000 0.888 5 Q CA 0.280 56.090 55.803 0.011 0.000 0.934 5 Q CB 0.326 29.073 28.738 0.013 0.000 1.093 5 Q HN 0.435 nan 8.270 nan 0.000 0.523 6 T N 1.863 116.432 114.554 0.024 0.000 2.871 6 T HA 0.041 4.481 4.350 0.151 0.000 0.296 6 T C -0.077 174.645 174.700 0.037 0.000 0.998 6 T CA 0.330 62.453 62.100 0.039 0.000 1.162 6 T CB 0.456 69.349 68.868 0.041 0.000 0.947 6 T HN 0.211 nan 8.240 nan 0.000 0.536 7 Q N 1.796 121.632 119.800 0.060 0.000 2.212 7 Q HA 0.608 5.038 4.340 0.151 0.000 0.238 7 Q C -0.526 175.510 176.000 0.061 0.000 0.955 7 Q CA -0.724 55.102 55.803 0.037 0.000 0.906 7 Q CB 1.415 30.190 28.738 0.061 0.000 1.215 7 Q HN 0.493 nan 8.270 nan 0.000 0.478 8 L N 1.696 122.884 121.223 -0.058 0.000 2.346 8 L HA 0.542 4.972 4.340 0.151 0.000 0.276 8 L C -1.638 175.066 176.870 -0.276 0.000 1.006 8 L CA -0.596 54.221 54.840 -0.038 0.000 0.817 8 L CB 1.013 43.064 42.059 -0.012 0.000 1.272 8 L HN 0.697 nan 8.230 nan 0.000 0.421 9 Y N 1.785 121.978 120.300 -0.179 0.000 2.638 9 Y HA 0.854 5.493 4.550 0.148 0.000 0.339 9 Y C 0.463 176.021 175.900 -0.569 0.000 1.084 9 Y CA -0.386 57.460 58.100 -0.423 0.000 1.068 9 Y CB 2.392 40.559 38.460 -0.488 0.000 1.294 9 Y HN 0.609 nan 8.280 nan 0.000 0.480 10 G N -0.468 107.865 108.800 -0.778 0.000 2.342 10 G HA2 0.429 4.479 3.960 0.151 0.000 0.297 10 G HA3 0.429 4.479 3.960 0.151 0.000 0.297 10 G C -2.492 172.043 174.900 -0.607 0.000 1.313 10 G CA -0.563 43.918 45.100 -1.032 0.000 0.830 10 G HN 0.644 nan 8.290 nan 0.000 0.506 11 V N 0.825 120.609 119.914 -0.217 0.000 2.604 11 V HA 0.794 5.004 4.120 0.151 0.000 0.305 11 V C -0.102 176.147 176.094 0.259 0.000 1.043 11 V CA -0.860 61.530 62.300 0.150 0.000 0.888 11 V CB 1.204 33.201 31.823 0.290 0.000 0.995 11 V HN 1.060 nan 8.190 nan 0.000 0.429 12 I N 4.530 125.299 120.570 0.331 0.000 2.562 12 I HA 1.077 5.338 4.170 0.151 0.000 0.301 12 I C 0.003 176.401 176.117 0.467 0.000 1.003 12 I CA -0.104 61.448 61.300 0.420 0.000 1.127 12 I CB 1.908 40.150 38.000 0.404 0.000 1.304 12 I HN 0.844 nan 8.210 nan 0.000 0.446 13 G N 4.135 113.260 108.800 0.542 0.000 2.349 13 G HA2 0.511 4.562 3.960 0.151 0.000 0.294 13 G HA3 0.511 4.562 3.960 0.151 0.000 0.294 13 G C -2.299 172.916 174.900 0.525 0.000 1.380 13 G CA -0.603 44.841 45.100 0.574 0.000 0.811 13 G HN 0.666 nan 8.290 nan 0.000 0.519 14 F N 2.261 122.319 119.950 0.181 0.000 3.164 14 F HA 0.555 5.169 4.527 0.145 0.000 0.375 14 F C -2.290 173.526 175.800 0.026 0.000 1.257 14 F CA -1.542 56.524 58.000 0.110 0.000 1.171 14 F CB 2.109 41.166 39.000 0.096 0.000 1.588 14 F HN 0.428 nan 8.300 nan 0.000 0.604 15 P HA 0.478 nan 4.420 nan 0.000 0.278 15 P C -0.178 177.122 177.300 -0.000 0.000 1.266 15 P CA -0.257 62.756 63.100 -0.145 0.000 0.807 15 P CB 2.434 34.059 31.700 -0.124 0.000 1.094 16 V N -3.712 116.194 119.914 -0.013 0.000 3.400 16 V HA 0.181 4.392 4.120 0.151 0.000 0.281 16 V C 1.553 177.668 176.094 0.036 0.000 1.617 16 V CA -0.193 62.137 62.300 0.049 0.000 1.044 16 V CB -0.239 31.642 31.823 0.097 0.000 0.858 16 V HN 0.196 nan 8.190 nan 0.000 0.425 17 K N 1.103 121.525 120.400 0.036 0.000 2.362 17 K HA -0.130 4.280 4.320 0.151 0.000 0.202 17 K C 1.125 177.796 176.600 0.119 0.000 1.045 17 K CA 1.626 57.961 56.287 0.080 0.000 0.936 17 K CB -0.394 32.183 32.500 0.127 0.000 0.747 17 K HN 0.710 nan 8.250 nan 0.000 0.467 18 H N -1.243 117.790 119.070 -0.062 0.000 2.581 18 H HA 0.178 4.822 4.556 0.147 0.000 0.275 18 H C -0.149 175.105 175.328 -0.124 0.000 1.126 18 H CA -0.510 55.489 56.048 -0.080 0.000 1.097 18 H CB 0.433 30.156 29.762 -0.065 0.000 1.626 18 H HN -0.067 nan 8.280 nan 0.000 0.565 19 S N 0.306 115.989 115.700 -0.027 0.000 2.562 19 S HA 0.052 4.612 4.470 0.151 0.000 0.281 19 S C 1.228 175.749 174.600 -0.132 0.000 1.333 19 S CA -0.320 57.842 58.200 -0.063 0.000 1.052 19 S CB 0.424 63.620 63.200 -0.007 0.000 0.884 19 S HN 0.472 nan 8.310 nan 0.000 0.506 20 L N 4.171 125.306 121.223 -0.146 0.000 2.554 20 L HA 0.095 4.525 4.340 0.151 0.000 0.225 20 L C 2.461 179.088 176.870 -0.405 0.000 1.104 20 L CA 0.097 54.843 54.840 -0.158 0.000 0.866 20 L CB -0.310 41.732 42.059 -0.028 0.000 1.047 20 L HN 0.626 nan 8.230 nan 0.000 0.468 21 S N 0.917 116.310 115.700 -0.511 0.000 2.365 21 S HA -0.138 4.423 4.470 0.151 0.000 0.225 21 S C -0.535 173.342 174.600 -1.206 0.000 1.039 21 S CA 1.718 59.213 58.200 -1.176 0.000 1.033 21 S CB -0.894 62.038 63.200 -0.446 0.000 0.887 21 S HN 0.281 nan 8.310 nan 0.000 0.447 22 P HA -0.046 nan 4.420 nan 0.000 0.216 22 P C 1.526 178.591 177.300 -0.392 0.000 1.150 22 P CA 0.765 63.643 63.100 -0.369 0.000 0.837 22 P CB -0.102 31.544 31.700 -0.090 0.000 0.786 23 V N -0.158 119.541 119.914 -0.359 0.000 2.261 23 V HA -0.246 3.965 4.120 0.151 0.000 0.246 23 V C 2.254 178.225 176.094 -0.205 0.000 1.047 23 V CA 2.343 64.509 62.300 -0.222 0.000 1.015 23 V CB -1.646 30.096 31.823 -0.135 0.000 0.642 23 V HN 0.104 nan 8.190 nan 0.000 0.446 24 F N 0.164 119.977 119.950 -0.227 0.000 2.367 24 F HA 0.051 4.657 4.527 0.132 0.000 0.298 24 F C 2.250 177.861 175.800 -0.315 0.000 1.094 24 F CA 0.802 58.642 58.000 -0.266 0.000 1.409 24 F CB -1.026 37.805 39.000 -0.283 0.000 1.064 24 F HN 0.018 nan 8.300 nan 0.000 0.528 25 Q N 1.374 120.851 119.800 -0.538 0.000 2.119 25 Q HA -0.124 4.306 4.340 0.151 0.000 0.201 25 Q C 1.775 177.642 176.000 -0.221 0.000 0.972 25 Q CA 1.284 56.827 55.803 -0.433 0.000 0.847 25 Q CB -0.699 27.342 28.738 -1.161 0.000 0.903 25 Q HN 0.550 nan 8.270 nan 0.000 0.433 26 N N 0.360 118.939 118.700 -0.201 0.000 2.270 26 N HA -0.060 4.770 4.740 0.151 0.000 0.181 26 N C 1.598 177.073 175.510 -0.058 0.000 1.016 26 N CA 1.007 54.019 53.050 -0.064 0.000 0.870 26 N CB 0.032 38.492 38.487 -0.045 0.000 0.979 26 N HN 0.183 nan 8.380 nan 0.000 0.431 27 A N 1.451 124.216 122.820 -0.092 0.000 1.930 27 A HA -0.032 4.379 4.320 0.151 0.000 0.217 27 A C 2.339 179.860 177.584 -0.104 0.000 1.175 27 A CA 0.763 52.755 52.037 -0.075 0.000 0.627 27 A CB -0.554 18.396 19.000 -0.084 0.000 0.815 27 A HN 0.166 nan 8.150 nan 0.000 0.443 28 L N -0.770 120.318 121.223 -0.225 0.000 2.093 28 L HA -0.139 4.291 4.340 0.151 0.000 0.208 28 L C 2.454 179.164 176.870 -0.266 0.000 1.085 28 L CA 1.077 55.626 54.840 -0.484 0.000 0.755 28 L CB -0.523 40.916 42.059 -1.032 0.000 0.904 28 L HN 0.368 nan 8.230 nan 0.000 0.435 29 I N -0.451 120.104 120.570 -0.024 0.000 2.179 29 I HA -0.297 3.963 4.170 0.151 0.000 0.242 29 I C 2.886 179.086 176.117 0.138 0.000 1.088 29 I CA 1.139 62.556 61.300 0.194 0.000 1.357 29 I CB -0.280 37.817 38.000 0.161 0.000 1.051 29 I HN 0.227 nan 8.210 nan 0.000 0.409 30 R N 0.169 120.714 120.500 0.074 0.000 2.080 30 R HA -0.269 4.162 4.340 0.151 0.000 0.236 30 R C 2.571 178.917 176.300 0.077 0.000 1.137 30 R CA 2.087 58.223 56.100 0.060 0.000 0.943 30 R CB -0.567 29.752 30.300 0.032 0.000 0.846 30 R HN 0.317 nan 8.270 nan 0.000 0.431 31 Y N 0.513 120.789 120.300 -0.040 0.000 2.128 31 Y HA -0.234 4.409 4.550 0.155 0.000 0.284 31 Y C 2.007 177.914 175.900 0.012 0.000 1.154 31 Y CA 1.845 59.922 58.100 -0.037 0.000 1.149 31 Y CB -0.460 37.946 38.460 -0.091 0.000 0.976 31 Y HN 0.195 nan 8.280 nan 0.000 0.505 32 A N -0.353 122.644 122.820 0.294 0.000 2.119 32 A HA 0.173 4.583 4.320 0.151 0.000 0.217 32 A C 2.009 179.659 177.584 0.110 0.000 1.153 32 A CA 1.207 53.403 52.037 0.266 0.000 0.692 32 A CB -1.420 17.864 19.000 0.474 0.000 0.799 32 A HN 1.120 nan 8.150 nan 0.000 0.458 33 G N -1.424 107.421 108.800 0.075 0.000 2.143 33 G HA2 -0.217 3.834 3.960 0.151 0.000 0.248 33 G HA3 -0.217 3.834 3.960 0.151 0.000 0.248 33 G C 0.063 175.002 174.900 0.065 0.000 0.991 33 G CA 0.327 45.451 45.100 0.040 0.000 0.689 33 G HN 0.479 nan 8.290 nan 0.000 0.522 34 L N -0.105 121.182 121.223 0.106 0.000 2.436 34 L HA 0.370 4.801 4.340 0.151 0.000 0.265 34 L C 0.801 177.723 176.870 0.087 0.000 1.168 34 L CA -0.813 54.087 54.840 0.100 0.000 0.815 34 L CB 0.681 42.814 42.059 0.125 0.000 1.109 34 L HN 0.129 nan 8.230 nan 0.000 0.462 35 N N 1.964 120.710 118.700 0.078 0.000 2.918 35 N HA 0.534 5.365 4.740 0.151 0.000 0.247 35 N C -0.991 174.575 175.510 0.094 0.000 1.117 35 N CA -0.028 53.065 53.050 0.071 0.000 1.005 35 N CB 0.344 38.862 38.487 0.052 0.000 1.297 35 N HN 0.733 nan 8.380 nan 0.000 0.513 36 A N 0.799 123.685 122.820 0.111 0.000 2.581 36 A HA 0.735 5.145 4.320 0.151 0.000 0.290 36 A C -1.301 176.368 177.584 0.140 0.000 1.119 36 A CA -0.496 51.632 52.037 0.152 0.000 0.670 36 A CB 0.963 20.105 19.000 0.236 0.000 1.280 36 A HN 0.473 nan 8.150 nan 0.000 0.425 37 V N -2.442 117.574 119.914 0.171 0.000 3.049 37 V HA 0.820 5.031 4.120 0.151 0.000 0.309 37 V C -1.285 174.935 176.094 0.212 0.000 1.148 37 V CA -0.774 61.615 62.300 0.149 0.000 0.990 37 V CB 1.516 33.395 31.823 0.095 0.000 1.039 37 V HN 1.457 nan 8.190 nan 0.000 0.430 38 Y N 3.463 123.781 120.300 0.030 0.000 2.350 38 Y HA 0.852 5.488 4.550 0.144 0.000 0.338 38 Y C -0.974 174.873 175.900 -0.089 0.000 0.961 38 Y CA -1.098 57.009 58.100 0.011 0.000 1.100 38 Y CB 1.580 40.034 38.460 -0.010 0.000 1.179 38 Y HN 0.829 nan 8.280 nan 0.000 0.454 39 L N 4.657 125.768 121.223 -0.187 0.000 2.279 39 L HA 0.941 5.372 4.340 0.151 0.000 0.262 39 L C -0.556 175.947 176.870 -0.611 0.000 1.019 39 L CA -1.585 53.027 54.840 -0.380 0.000 0.823 39 L CB 1.850 43.556 42.059 -0.589 0.000 1.358 39 L HN 0.682 nan 8.230 nan 0.000 0.432 40 A N 0.793 123.286 122.820 -0.544 0.000 2.304 40 A HA 0.790 5.200 4.320 0.151 0.000 0.323 40 A C -1.318 175.951 177.584 -0.524 0.000 1.195 40 A CA -0.215 51.599 52.037 -0.372 0.000 0.826 40 A CB 0.255 19.175 19.000 -0.133 0.000 1.184 40 A HN 0.427 nan 8.150 nan 0.000 0.496 41 F N 0.983 120.997 119.950 0.107 0.000 2.403 41 F HA 0.348 4.964 4.527 0.148 0.000 0.355 41 F C 0.524 176.411 175.800 0.144 0.000 1.119 41 F CA -0.438 57.639 58.000 0.130 0.000 1.007 41 F CB 1.888 41.018 39.000 0.217 0.000 1.194 41 F HN 0.664 nan 8.300 nan 0.000 0.443 42 E N 3.783 124.128 120.200 0.241 0.000 2.001 42 E HA 0.377 4.818 4.350 0.151 0.000 0.279 42 E C -0.922 175.835 176.600 0.261 0.000 1.045 42 E CA -0.464 56.037 56.400 0.168 0.000 0.833 42 E CB 0.501 30.179 29.700 -0.036 0.000 1.077 42 E HN 0.401 nan 8.360 nan 0.000 0.397 43 I N 4.178 124.993 120.570 0.407 0.000 2.359 43 I HA 0.095 4.356 4.170 0.151 0.000 0.294 43 I C 0.194 176.702 176.117 0.651 0.000 0.987 43 I CA -0.660 60.874 61.300 0.390 0.000 1.225 43 I CB 1.218 39.327 38.000 0.182 0.000 1.366 43 I HN 0.362 nan 8.210 nan 0.000 0.466 44 N N 8.089 127.062 118.700 0.456 0.000 2.454 44 N HA 0.040 4.870 4.740 0.151 0.000 0.260 44 N C -1.760 173.876 175.510 0.209 0.000 1.218 44 N CA -0.945 52.281 53.050 0.294 0.000 0.904 44 N CB 0.452 39.039 38.487 0.166 0.000 1.065 44 N HN 0.318 nan 8.380 nan 0.000 0.462 45 P HA -0.197 nan 4.420 nan 0.000 0.220 45 P C 0.954 178.358 177.300 0.173 0.000 1.155 45 P CA 1.394 64.576 63.100 0.136 0.000 0.880 45 P CB 0.376 31.976 31.700 -0.168 0.000 0.790 46 E N -0.853 119.386 120.200 0.064 0.000 2.427 46 E HA -0.077 4.363 4.350 0.151 0.000 0.196 46 E C 0.984 177.613 176.600 0.049 0.000 1.028 46 E CA 0.650 57.080 56.400 0.049 0.000 0.864 46 E CB -0.129 29.580 29.700 0.015 0.000 0.813 46 E HN 0.469 nan 8.360 nan 0.000 0.514 47 E N 0.581 120.817 120.200 0.060 0.000 2.437 47 E HA 0.033 4.473 4.350 0.151 0.000 0.195 47 E C 1.534 178.120 176.600 -0.023 0.000 1.029 47 E CA -0.298 56.114 56.400 0.019 0.000 0.948 47 E CB 0.375 30.087 29.700 0.019 0.000 1.082 47 E HN 0.055 nan 8.360 nan 0.000 0.456 48 L N 1.488 122.695 121.223 -0.027 0.000 2.012 48 L HA -0.212 4.218 4.340 0.151 0.000 0.210 48 L C 2.091 178.927 176.870 -0.057 0.000 1.073 48 L CA 2.037 56.780 54.840 -0.162 0.000 0.748 48 L CB -0.360 41.602 42.059 -0.160 0.000 0.891 48 L HN 0.109 nan 8.230 nan 0.000 0.431 49 K N -0.186 120.210 120.400 -0.007 0.000 2.057 49 K HA -0.203 4.208 4.320 0.151 0.000 0.207 49 K C 2.171 178.802 176.600 0.052 0.000 1.049 49 K CA 1.409 57.727 56.287 0.050 0.000 0.931 49 K CB 0.041 32.560 32.500 0.032 0.000 0.714 49 K HN 0.262 nan 8.250 nan 0.000 0.440 50 K N -0.080 120.311 120.400 -0.015 0.000 2.026 50 K HA -0.141 4.269 4.320 0.151 0.000 0.208 50 K C 2.151 178.661 176.600 -0.149 0.000 1.048 50 K CA 1.334 57.582 56.287 -0.066 0.000 0.929 50 K CB -0.177 32.281 32.500 -0.071 0.000 0.713 50 K HN 0.199 nan 8.250 nan 0.000 0.439 51 A N 1.069 123.775 122.820 -0.190 0.000 1.877 51 A HA -0.198 4.212 4.320 0.151 0.000 0.216 51 A C 2.002 179.298 177.584 -0.480 0.000 1.186 51 A CA 1.306 53.085 52.037 -0.431 0.000 0.620 51 A CB -0.761 18.018 19.000 -0.367 0.000 0.822 51 A HN 0.333 nan 8.150 nan 0.000 0.443 52 F N 1.107 120.930 119.950 -0.212 0.000 2.069 52 F HA -0.183 4.433 4.527 0.150 0.000 0.298 52 F C 2.354 178.130 175.800 -0.041 0.000 1.113 52 F CA 2.205 60.240 58.000 0.058 0.000 1.214 52 F CB -0.213 38.847 39.000 0.099 0.000 0.978 52 F HN 0.277 nan 8.300 nan 0.000 0.474 53 E N -0.024 120.150 120.200 -0.042 0.000 2.153 53 E HA -0.152 4.288 4.350 0.151 0.000 0.194 53 E C 2.483 178.918 176.600 -0.275 0.000 0.988 53 E CA 1.034 57.343 56.400 -0.152 0.000 0.811 53 E CB -0.905 28.764 29.700 -0.052 0.000 0.746 53 E HN 0.569 nan 8.360 nan 0.000 0.466 54 G N 0.659 109.246 108.800 -0.354 0.000 2.404 54 G HA2 -0.222 3.829 3.960 0.151 0.000 0.215 54 G HA3 -0.222 3.829 3.960 0.151 0.000 0.215 54 G C 1.289 175.904 174.900 -0.475 0.000 1.174 54 G CA 0.278 45.119 45.100 -0.431 0.000 0.780 54 G HN 0.135 nan 8.290 nan 0.000 0.537 55 F N 1.452 121.103 119.950 -0.497 0.000 2.202 55 F HA 0.021 4.640 4.527 0.154 0.000 0.301 55 F C 2.646 177.910 175.800 -0.893 0.000 1.082 55 F CA 1.137 58.712 58.000 -0.708 0.000 1.313 55 F CB -0.215 38.305 39.000 -0.799 0.000 1.024 55 F HN 0.111 nan 8.300 nan 0.000 0.495 56 K N -0.089 119.919 120.400 -0.652 0.000 2.001 56 K HA -0.050 4.361 4.320 0.151 0.000 0.208 56 K C 2.400 178.797 176.600 -0.338 0.000 1.048 56 K CA 1.214 57.167 56.287 -0.557 0.000 0.932 56 K CB -0.589 31.675 32.500 -0.395 0.000 0.715 56 K HN 0.197 nan 8.250 nan 0.000 0.437 57 A N 1.261 123.915 122.820 -0.277 0.000 1.902 57 A HA -0.133 4.278 4.320 0.151 0.000 0.217 57 A C 1.908 179.378 177.584 -0.190 0.000 1.181 57 A CA 1.356 53.274 52.037 -0.198 0.000 0.623 57 A CB -0.421 18.474 19.000 -0.176 0.000 0.818 57 A HN 0.110 nan 8.150 nan 0.000 0.443 58 L N -0.790 120.298 121.223 -0.225 0.000 2.551 58 L HA 0.035 4.465 4.340 0.151 0.000 0.228 58 L C 0.705 177.465 176.870 -0.183 0.000 1.153 58 L CA 1.107 55.835 54.840 -0.187 0.000 0.851 58 L CB -0.777 41.165 42.059 -0.194 0.000 0.959 58 L HN 0.437 nan 8.230 nan 0.000 0.451 59 K N -1.446 118.819 120.400 -0.226 0.000 3.117 59 K HA -0.160 4.251 4.320 0.151 0.000 0.269 59 K C 0.082 176.537 176.600 -0.242 0.000 1.098 59 K CA -0.017 56.144 56.287 -0.210 0.000 0.785 59 K CB -2.264 30.156 32.500 -0.134 0.000 1.242 59 K HN 0.082 nan 8.250 nan 0.000 0.491 60 V N 1.711 121.430 119.914 -0.326 0.000 2.673 60 V HA -0.086 4.125 4.120 0.151 0.000 0.303 60 V C 1.651 177.528 176.094 -0.361 0.000 1.046 60 V CA 0.446 62.533 62.300 -0.356 0.000 1.126 60 V CB 1.137 32.755 31.823 -0.342 0.000 0.934 60 V HN 0.224 nan 8.190 nan 0.000 0.487 61 K N 3.114 123.165 120.400 -0.582 0.000 2.167 61 K HA 0.211 4.622 4.320 0.151 0.000 0.203 61 K C 0.715 177.014 176.600 -0.501 0.000 1.052 61 K CA 0.995 56.932 56.287 -0.582 0.000 0.956 61 K CB 0.048 32.019 32.500 -0.881 0.000 0.735 61 K HN 0.861 nan 8.250 nan 0.000 0.451 62 G N 0.806 109.121 108.800 -0.808 0.000 2.579 62 G HA2 0.540 4.590 3.960 0.151 0.000 0.292 62 G HA3 0.540 4.590 3.960 0.151 0.000 0.292 62 G C -1.393 173.231 174.900 -0.459 0.000 1.484 62 G CA -0.816 43.949 45.100 -0.558 0.000 0.813 62 G HN 0.086 nan 8.290 nan 0.000 0.515 63 I N -2.212 118.371 120.570 0.022 0.000 2.994 63 I HA 0.644 4.905 4.170 0.151 0.000 0.306 63 I C -1.119 175.304 176.117 0.510 0.000 1.195 63 I CA -1.314 60.037 61.300 0.084 0.000 1.001 63 I CB 2.486 40.388 38.000 -0.164 0.000 1.244 63 I HN 0.441 nan 8.210 nan 0.000 0.437 64 N N 1.287 120.255 118.700 0.446 0.000 2.430 64 N HA 0.722 5.552 4.740 0.151 0.000 0.298 64 N C -1.410 174.299 175.510 0.332 0.000 1.130 64 N CA -0.741 52.586 53.050 0.461 0.000 0.894 64 N CB 2.495 41.296 38.487 0.523 0.000 1.209 64 N HN 0.392 nan 8.380 nan 0.000 0.503 65 V N 1.114 121.212 119.914 0.307 0.000 2.487 65 V HA 0.515 4.726 4.120 0.151 0.000 0.298 65 V C 0.178 176.446 176.094 0.290 0.000 1.028 65 V CA -0.638 61.846 62.300 0.307 0.000 0.860 65 V CB 1.148 33.139 31.823 0.280 0.000 0.991 65 V HN 0.871 nan 8.190 nan 0.000 0.427 66 T N 0.596 115.340 114.554 0.318 0.000 2.773 66 T HA 0.678 5.118 4.350 0.151 0.000 0.278 66 T C -0.056 174.772 174.700 0.213 0.000 1.011 66 T CA -0.858 61.388 62.100 0.243 0.000 1.014 66 T CB 1.430 70.426 68.868 0.213 0.000 1.293 66 T HN 0.273 nan 8.240 nan 0.000 0.554 67 V N 3.422 123.407 119.914 0.119 0.000 2.752 67 V HA 0.182 4.392 4.120 0.151 0.000 0.306 67 V C -1.449 174.576 176.094 -0.115 0.000 1.099 67 V CA -0.439 61.867 62.300 0.011 0.000 1.240 67 V CB 0.084 31.924 31.823 0.029 0.000 0.887 67 V HN 0.833 nan 8.190 nan 0.000 0.499 68 P HA 0.307 nan 4.420 nan 0.000 0.253 68 P C -0.121 176.909 177.300 -0.450 0.000 1.863 68 P CA -0.084 62.772 63.100 -0.406 0.000 1.145 68 P CB 0.117 31.576 31.700 -0.401 0.000 1.666 69 F N -0.342 119.670 119.950 0.103 0.000 2.682 69 F HA 0.352 4.967 4.527 0.146 0.000 0.308 69 F C 2.041 177.883 175.800 0.070 0.000 1.093 69 F CA -0.155 57.896 58.000 0.085 0.000 1.244 69 F CB -0.072 38.999 39.000 0.118 0.000 1.052 69 F HN -0.161 nan 8.300 nan 0.000 0.573 70 K N 0.746 121.269 120.400 0.206 0.000 2.160 70 K HA -0.220 4.190 4.320 0.151 0.000 0.206 70 K C 1.364 178.027 176.600 0.106 0.000 1.047 70 K CA 1.992 58.371 56.287 0.154 0.000 0.930 70 K CB -0.068 32.505 32.500 0.122 0.000 0.720 70 K HN 0.340 nan 8.250 nan 0.000 0.450 71 E N -0.076 120.175 120.200 0.085 0.000 2.201 71 E HA -0.045 4.395 4.350 0.151 0.000 0.193 71 E C 1.672 178.299 176.600 0.045 0.000 0.957 71 E CA 0.153 56.583 56.400 0.050 0.000 0.858 71 E CB 0.254 29.975 29.700 0.035 0.000 0.816 71 E HN 0.208 nan 8.360 nan 0.000 0.475 72 E N 0.691 120.939 120.200 0.080 0.000 2.204 72 E HA -0.177 4.263 4.350 0.151 0.000 0.195 72 E C 1.828 178.445 176.600 0.029 0.000 0.990 72 E CA 0.645 57.092 56.400 0.079 0.000 0.821 72 E CB 0.051 29.850 29.700 0.166 0.000 0.750 72 E HN 0.253 nan 8.360 nan 0.000 0.477 73 I N 0.429 121.016 120.570 0.028 0.000 2.761 73 I HA -0.159 4.102 4.170 0.151 0.000 0.261 73 I C 1.791 177.814 176.117 -0.158 0.000 1.198 73 I CA 0.309 61.542 61.300 -0.113 0.000 1.482 73 I CB 0.127 38.087 38.000 -0.066 0.000 1.100 73 I HN 0.146 nan 8.210 nan 0.000 0.445 74 I N 1.872 122.396 120.570 -0.076 0.000 2.194 74 I HA -0.235 4.025 4.170 0.151 0.000 0.246 74 I C -0.504 175.554 176.117 -0.099 0.000 1.093 74 I CA 1.503 62.754 61.300 -0.083 0.000 1.355 74 I CB -1.924 36.041 38.000 -0.059 0.000 1.046 74 I HN 0.231 nan 8.210 nan 0.000 0.413 75 P HA -0.110 nan 4.420 nan 0.000 0.220 75 P C 1.729 178.977 177.300 -0.087 0.000 1.148 75 P CA 1.227 64.282 63.100 -0.075 0.000 0.803 75 P CB 0.040 31.706 31.700 -0.057 0.000 0.782 76 L N -2.156 118.964 121.223 -0.173 0.000 2.418 76 L HA 0.045 4.475 4.340 0.151 0.000 0.218 76 L C 1.035 177.874 176.870 -0.051 0.000 1.125 76 L CA 0.059 54.779 54.840 -0.201 0.000 0.835 76 L CB -0.634 41.060 42.059 -0.609 0.000 0.953 76 L HN -0.024 nan 8.230 nan 0.000 0.454 77 L N 0.327 121.507 121.223 -0.071 0.000 2.452 77 L HA 0.030 4.460 4.340 0.151 0.000 0.267 77 L C 0.983 177.885 176.870 0.055 0.000 1.188 77 L CA -0.185 54.698 54.840 0.071 0.000 0.821 77 L CB 0.451 42.502 42.059 -0.012 0.000 1.102 77 L HN 0.053 nan 8.230 nan 0.000 0.470 78 D N -0.081 120.355 120.400 0.060 0.000 2.301 78 D HA -0.010 4.720 4.640 0.151 0.000 0.206 78 D C -0.356 175.933 176.300 -0.019 0.000 0.979 78 D CA 1.127 55.129 54.000 0.004 0.000 0.874 78 D CB 0.493 41.279 40.800 -0.024 0.000 0.968 78 D HN 0.408 nan 8.370 nan 0.000 0.510 79 Y N 0.260 120.424 120.300 -0.227 0.000 2.513 79 Y HA 0.407 5.048 4.550 0.153 0.000 0.340 79 Y C -1.882 173.908 175.900 -0.184 0.000 1.055 79 Y CA -0.902 57.057 58.100 -0.236 0.000 1.020 79 Y CB 1.691 39.911 38.460 -0.400 0.000 1.301 79 Y HN -0.367 nan 8.280 nan 0.000 0.453 80 V N 5.868 125.163 119.914 -1.033 0.000 2.524 80 V HA 0.252 4.463 4.120 0.151 0.000 0.297 80 V C -0.526 174.962 176.094 -1.010 0.000 1.035 80 V CA -1.051 60.773 62.300 -0.793 0.000 0.867 80 V CB 1.482 33.066 31.823 -0.399 0.000 1.004 80 V HN 0.812 nan 8.190 nan 0.000 0.426 81 E N 3.308 123.025 120.200 -0.806 0.000 2.459 81 E HA -0.050 4.391 4.350 0.151 0.000 0.264 81 E C -0.038 176.401 176.600 -0.268 0.000 1.055 81 E CA -0.113 56.037 56.400 -0.416 0.000 0.957 81 E CB 0.735 30.349 29.700 -0.143 0.000 0.952 81 E HN 0.621 nan 8.360 nan 0.000 0.448 82 D N 2.144 122.463 120.400 -0.135 0.000 2.092 82 D HA -0.200 4.530 4.640 0.151 0.000 0.193 82 D C 1.996 178.209 176.300 -0.144 0.000 0.994 82 D CA 2.690 56.625 54.000 -0.108 0.000 0.828 82 D CB -0.771 40.008 40.800 -0.036 0.000 0.963 82 D HN 0.779 nan 8.370 nan 0.000 0.450 83 T N -0.361 114.091 114.554 -0.171 0.000 2.759 83 T HA -0.112 4.329 4.350 0.151 0.000 0.269 83 T C 2.100 176.544 174.700 -0.427 0.000 1.042 83 T CA 1.734 63.605 62.100 -0.381 0.000 1.140 83 T CB -0.435 68.128 68.868 -0.508 0.000 0.864 83 T HN 0.145 nan 8.240 nan 0.000 0.455 84 A N 2.069 124.745 122.820 -0.240 0.000 1.930 84 A HA -0.015 4.396 4.320 0.151 0.000 0.217 84 A C 2.426 179.912 177.584 -0.163 0.000 1.175 84 A CA 1.439 53.372 52.037 -0.173 0.000 0.627 84 A CB -0.524 18.410 19.000 -0.110 0.000 0.815 84 A HN 0.580 nan 8.150 nan 0.000 0.443 85 K N -0.481 119.817 120.400 -0.170 0.000 2.026 85 K HA -0.143 4.267 4.320 0.151 0.000 0.208 85 K C 2.081 178.623 176.600 -0.096 0.000 1.048 85 K CA 1.340 57.548 56.287 -0.132 0.000 0.929 85 K CB -0.169 32.250 32.500 -0.134 0.000 0.713 85 K HN 0.396 nan 8.250 nan 0.000 0.439 86 E N 1.034 121.175 120.200 -0.099 0.000 2.077 86 E HA -0.160 4.281 4.350 0.151 0.000 0.193 86 E C 2.023 178.674 176.600 0.084 0.000 0.989 86 E CA 1.090 57.485 56.400 -0.008 0.000 0.800 86 E CB -0.061 29.690 29.700 0.085 0.000 0.746 86 E HN 0.300 nan 8.360 nan 0.000 0.452 87 I N -0.367 120.164 120.570 -0.065 0.000 2.315 87 I HA -0.161 4.100 4.170 0.151 0.000 0.248 87 I C 1.580 177.771 176.117 0.124 0.000 1.117 87 I CA 1.070 62.387 61.300 0.028 0.000 1.404 87 I CB -0.124 37.747 38.000 -0.215 0.000 1.071 87 I HN 0.278 nan 8.210 nan 0.000 0.419 88 G N 1.068 109.882 108.800 0.024 0.000 2.132 88 G HA2 -0.068 3.983 3.960 0.151 0.000 0.228 88 G HA3 -0.068 3.983 3.960 0.151 0.000 0.228 88 G C 0.058 174.973 174.900 0.025 0.000 1.000 88 G CA 0.007 45.121 45.100 0.024 0.000 0.693 88 G HN 0.769 nan 8.290 nan 0.000 0.515 89 A N -1.237 121.591 122.820 0.014 0.000 2.517 89 A HA 0.827 5.237 4.320 0.151 0.000 0.297 89 A C -0.789 176.821 177.584 0.043 0.000 1.050 89 A CA -0.160 51.900 52.037 0.038 0.000 0.694 89 A CB 2.157 21.192 19.000 0.058 0.000 1.277 89 A HN 1.335 nan 8.150 nan 0.000 0.400 90 V N 3.247 123.201 119.914 0.066 0.000 2.448 90 V HA 0.414 4.624 4.120 0.151 0.000 0.295 90 V C 0.293 176.473 176.094 0.144 0.000 1.025 90 V CA -0.240 62.115 62.300 0.092 0.000 0.859 90 V CB 1.763 33.624 31.823 0.064 0.000 0.988 90 V HN 1.039 nan 8.190 nan 0.000 0.431 91 N N 1.705 120.508 118.700 0.172 0.000 2.159 91 N HA 0.087 4.917 4.740 0.151 0.000 0.217 91 N C -0.028 175.620 175.510 0.230 0.000 1.223 91 N CA -0.169 53.001 53.050 0.199 0.000 0.896 91 N CB 1.420 40.017 38.487 0.184 0.000 1.064 91 N HN 0.522 nan 8.380 nan 0.000 0.518 92 T N 0.734 115.428 114.554 0.234 0.000 2.921 92 T HA 0.518 4.958 4.350 0.151 0.000 0.297 92 T C -1.175 173.736 174.700 0.351 0.000 1.013 92 T CA -0.444 61.814 62.100 0.264 0.000 0.990 92 T CB 2.532 71.456 68.868 0.094 0.000 1.023 92 T HN -0.122 nan 8.240 nan 0.000 0.447 93 V N 3.123 123.277 119.914 0.401 0.000 2.656 93 V HA 0.621 4.832 4.120 0.151 0.000 0.307 93 V C -0.334 175.948 176.094 0.313 0.000 1.051 93 V CA -0.930 61.532 62.300 0.269 0.000 0.893 93 V CB 2.223 34.057 31.823 0.020 0.000 0.999 93 V HN 0.750 nan 8.190 nan 0.000 0.426 94 K N 3.282 123.827 120.400 0.241 0.000 2.376 94 K HA 0.616 5.026 4.320 0.151 0.000 0.257 94 K C -1.816 174.770 176.600 -0.023 0.000 0.939 94 K CA -0.513 55.916 56.287 0.238 0.000 0.809 94 K CB 1.225 33.934 32.500 0.349 0.000 1.121 94 K HN 0.462 nan 8.250 nan 0.000 0.425 95 F N 2.779 122.826 119.950 0.162 0.000 2.385 95 F HA 0.356 4.975 4.527 0.153 0.000 0.360 95 F C 0.207 176.061 175.800 0.089 0.000 1.122 95 F CA -0.377 57.689 58.000 0.110 0.000 1.090 95 F CB 1.434 40.406 39.000 -0.046 0.000 1.150 95 F HN 0.469 nan 8.300 nan 0.000 0.472 96 E N 2.631 123.027 120.200 0.327 0.000 2.308 96 E HA 0.244 4.685 4.350 0.151 0.000 0.275 96 E C -0.700 176.043 176.600 0.238 0.000 0.890 96 E CA -0.669 55.856 56.400 0.208 0.000 0.754 96 E CB 1.161 30.910 29.700 0.082 0.000 1.207 96 E HN 0.575 nan 8.360 nan 0.000 0.426 97 N N 2.356 121.142 118.700 0.142 0.000 2.716 97 N HA -0.267 4.564 4.740 0.151 0.000 0.250 97 N C 0.671 176.251 175.510 0.116 0.000 1.033 97 N CA 1.387 54.505 53.050 0.114 0.000 0.727 97 N CB -1.178 37.380 38.487 0.119 0.000 0.950 97 N HN 0.987 nan 8.380 nan 0.000 0.541 98 G N -1.671 107.195 108.800 0.110 0.000 2.302 98 G HA2 -0.386 3.665 3.960 0.151 0.000 0.263 98 G HA3 -0.386 3.665 3.960 0.151 0.000 0.263 98 G C 0.224 175.205 174.900 0.134 0.000 0.995 98 G CA 1.184 46.335 45.100 0.085 0.000 0.622 98 G HN 0.422 nan 8.290 nan 0.000 0.538 99 K N 0.636 121.149 120.400 0.188 0.000 2.098 99 K HA 0.782 5.192 4.320 0.151 0.000 0.261 99 K C 0.176 176.947 176.600 0.286 0.000 0.987 99 K CA 0.083 56.471 56.287 0.167 0.000 0.916 99 K CB 1.649 34.171 32.500 0.037 0.000 1.039 99 K HN 0.726 nan 8.250 nan 0.000 0.455 100 A N 2.536 125.476 122.820 0.200 0.000 2.271 100 A HA 0.565 4.976 4.320 0.151 0.000 0.317 100 A C -1.357 176.295 177.584 0.114 0.000 1.245 100 A CA -0.599 51.540 52.037 0.170 0.000 0.857 100 A CB 0.147 19.334 19.000 0.313 0.000 1.175 100 A HN 0.533 nan 8.150 nan 0.000 0.512 101 Y N 1.135 121.471 120.300 0.059 0.000 2.335 101 Y HA 0.558 5.197 4.550 0.148 0.000 0.338 101 Y C 0.949 176.864 175.900 0.024 0.000 0.977 101 Y CA -0.671 57.505 58.100 0.127 0.000 1.114 101 Y CB 2.058 40.680 38.460 0.271 0.000 1.182 101 Y HN 0.762 nan 8.280 nan 0.000 0.463 102 G N 2.485 111.262 108.800 -0.039 0.000 2.356 102 G HA2 0.546 4.596 3.960 0.151 0.000 0.322 102 G HA3 0.546 4.596 3.960 0.151 0.000 0.322 102 G C -1.680 173.037 174.900 -0.304 0.000 1.125 102 G CA -0.295 44.770 45.100 -0.058 0.000 0.885 102 G HN 0.484 nan 8.290 nan 0.000 0.467 103 Y N 0.027 120.380 120.300 0.088 0.000 2.638 103 Y HA 0.520 5.156 4.550 0.143 0.000 0.339 103 Y C 0.004 175.956 175.900 0.086 0.000 1.084 103 Y CA -1.352 56.798 58.100 0.083 0.000 1.068 103 Y CB 2.408 40.918 38.460 0.083 0.000 1.294 103 Y HN 0.468 nan 8.280 nan 0.000 0.480 104 N N 0.207 119.088 118.700 0.302 0.000 2.504 104 N HA 0.182 5.013 4.740 0.151 0.000 0.280 104 N C -0.557 175.154 175.510 0.335 0.000 1.052 104 N CA -0.123 53.091 53.050 0.273 0.000 0.887 104 N CB 1.625 40.244 38.487 0.220 0.000 1.323 104 N HN 0.864 nan 8.380 nan 0.000 0.509 105 T N -0.820 113.836 114.554 0.169 0.000 3.085 105 T HA 0.187 4.627 4.350 0.151 0.000 0.264 105 T C 0.613 175.289 174.700 -0.039 0.000 1.019 105 T CA -0.105 61.996 62.100 0.000 0.000 0.910 105 T CB 0.410 69.254 68.868 -0.041 0.000 1.059 105 T HN 0.209 nan 8.240 nan 0.000 0.542 106 D N 1.675 122.134 120.400 0.099 0.000 2.103 106 D HA -0.051 4.680 4.640 0.151 0.000 0.199 106 D C 2.043 178.429 176.300 0.143 0.000 0.978 106 D CA 1.184 55.262 54.000 0.130 0.000 0.829 106 D CB -0.231 40.669 40.800 0.166 0.000 0.981 106 D HN 0.648 nan 8.370 nan 0.000 0.464 107 W N 1.953 123.319 121.300 0.109 0.000 2.335 107 W HA -0.113 4.627 4.660 0.134 0.000 0.311 107 W C 1.977 178.622 176.519 0.208 0.000 1.213 107 W CA 0.326 57.772 57.345 0.169 0.000 1.274 107 W CB -1.413 28.139 29.460 0.153 0.000 1.148 107 W HN -0.051 nan 8.180 nan 0.000 0.498 108 I N 2.132 121.974 120.570 -1.214 0.000 2.315 108 I HA -0.059 4.201 4.170 0.151 0.000 0.248 108 I C 2.589 178.424 176.117 -0.470 0.000 1.117 108 I CA 2.310 62.905 61.300 -1.175 0.000 1.404 108 I CB -0.809 36.290 38.000 -1.502 0.000 1.071 108 I HN 0.004 nan 8.210 nan 0.000 0.419 109 G N 0.599 109.247 108.800 -0.252 0.000 2.440 109 G HA2 -0.356 3.694 3.960 0.151 0.000 0.218 109 G HA3 -0.356 3.694 3.960 0.151 0.000 0.218 109 G C 1.546 176.471 174.900 0.042 0.000 1.154 109 G CA 0.951 46.041 45.100 -0.017 0.000 0.767 109 G HN 0.510 nan 8.290 nan 0.000 0.552 110 F N 0.777 120.708 119.950 -0.032 0.000 2.102 110 F HA 0.003 4.603 4.527 0.123 0.000 0.298 110 F C 2.300 178.083 175.800 -0.029 0.000 1.105 110 F CA 0.924 58.935 58.000 0.018 0.000 1.239 110 F CB -0.317 38.723 39.000 0.066 0.000 0.991 110 F HN 0.049 nan 8.300 nan 0.000 0.474 111 L N 1.092 122.230 121.223 -0.141 0.000 2.012 111 L HA -0.216 4.215 4.340 0.151 0.000 0.210 111 L C 2.392 179.036 176.870 -0.377 0.000 1.073 111 L CA 1.811 56.496 54.840 -0.259 0.000 0.748 111 L CB -1.157 40.859 42.059 -0.071 0.000 0.891 111 L HN 0.131 nan 8.230 nan 0.000 0.431 112 K N -0.863 119.265 120.400 -0.453 0.000 2.097 112 K HA -0.150 4.260 4.320 0.151 0.000 0.206 112 K C 2.160 178.464 176.600 -0.493 0.000 1.049 112 K CA 1.652 57.531 56.287 -0.679 0.000 0.933 112 K CB -0.262 31.456 32.500 -1.302 0.000 0.717 112 K HN 0.502 nan 8.250 nan 0.000 0.442 113 S N 1.198 116.736 115.700 -0.270 0.000 2.406 113 S HA -0.065 4.496 4.470 0.151 0.000 0.228 113 S C 2.023 176.508 174.600 -0.192 0.000 1.020 113 S CA 0.569 58.728 58.200 -0.067 0.000 0.965 113 S CB -0.368 62.859 63.200 0.045 0.000 0.798 113 S HN 0.201 nan 8.310 nan 0.000 0.488 114 L N 1.304 122.309 121.223 -0.364 0.000 2.156 114 L HA 0.037 4.468 4.340 0.151 0.000 0.208 114 L C 2.789 179.526 176.870 -0.222 0.000 1.095 114 L CA 1.371 56.002 54.840 -0.348 0.000 0.770 114 L CB -0.370 41.360 42.059 -0.549 0.000 0.914 114 L HN 0.411 nan 8.230 nan 0.000 0.439 115 K N -0.386 119.876 120.400 -0.231 0.000 2.442 115 K HA -0.131 4.280 4.320 0.151 0.000 0.198 115 K C 1.670 178.188 176.600 -0.136 0.000 1.044 115 K CA 1.126 57.306 56.287 -0.177 0.000 0.948 115 K CB 0.135 32.508 32.500 -0.212 0.000 0.762 115 K HN 0.184 nan 8.250 nan 0.000 0.472 116 S N 0.337 115.960 115.700 -0.127 0.000 2.561 116 S HA 0.088 4.648 4.470 0.151 0.000 0.225 116 S C 1.297 175.855 174.600 -0.070 0.000 0.977 116 S CA 0.365 58.510 58.200 -0.091 0.000 0.926 116 S CB 0.204 63.358 63.200 -0.076 0.000 0.769 116 S HN 0.312 nan 8.310 nan 0.000 0.533 117 L N -0.406 120.773 121.223 -0.074 0.000 3.017 117 L HA 0.467 4.898 4.340 0.151 0.000 0.265 117 L C -0.480 176.360 176.870 -0.049 0.000 1.128 117 L CA 0.374 55.183 54.840 -0.052 0.000 0.984 117 L CB 0.740 42.773 42.059 -0.043 0.000 1.464 117 L HN 0.139 nan 8.230 nan 0.000 0.556 118 I N 0.303 120.834 120.570 -0.065 0.000 2.493 118 I HA 0.219 4.479 4.170 0.151 0.000 0.279 118 I C -1.869 174.210 176.117 -0.063 0.000 1.045 118 I CA -1.439 59.828 61.300 -0.054 0.000 1.106 118 I CB 2.111 40.081 38.000 -0.049 0.000 1.216 118 I HN -0.212 nan 8.210 nan 0.000 0.459 119 P HA -0.139 nan 4.420 nan 0.000 0.215 119 P C -0.392 176.878 177.300 -0.049 0.000 1.157 119 P CA 1.452 64.520 63.100 -0.054 0.000 0.868 119 P CB 0.216 31.891 31.700 -0.042 0.000 0.788 120 E N -0.783 119.396 120.200 -0.036 0.000 2.256 120 E HA 0.257 4.698 4.350 0.151 0.000 0.268 120 E C 0.084 176.674 176.600 -0.016 0.000 0.877 120 E CA -0.663 55.722 56.400 -0.026 0.000 0.757 120 E CB 2.192 31.880 29.700 -0.020 0.000 1.183 120 E HN -0.063 nan 8.360 nan 0.000 0.418 121 V N -0.506 119.404 119.914 -0.008 0.000 3.660 121 V HA 0.175 4.385 4.120 0.151 0.000 0.276 121 V C 0.876 176.978 176.094 0.012 0.000 1.317 121 V CA -0.056 62.249 62.300 0.010 0.000 1.097 121 V CB -0.506 31.334 31.823 0.028 0.000 0.863 121 V HN 0.585 nan 8.190 nan 0.000 0.438 122 K N 1.193 121.594 120.400 0.003 0.000 2.511 122 K HA -0.031 4.379 4.320 0.151 0.000 0.280 122 K C 0.943 177.544 176.600 0.002 0.000 1.008 122 K CA 1.067 57.354 56.287 -0.000 0.000 1.050 122 K CB 0.121 32.618 32.500 -0.005 0.000 0.889 122 K HN 0.405 nan 8.250 nan 0.000 0.484 123 E N 0.766 120.966 120.200 -0.000 0.000 4.005 123 E HA -0.243 4.197 4.350 0.151 0.000 0.349 123 E C -0.934 175.675 176.600 0.016 0.000 0.635 123 E CA 1.650 58.052 56.400 0.003 0.000 1.238 123 E CB -0.593 29.108 29.700 0.002 0.000 1.698 123 E HN 0.678 nan 8.360 nan 0.000 0.418 124 K N 0.625 121.039 120.400 0.023 0.000 2.295 124 K HA 0.360 4.770 4.320 0.151 0.000 0.270 124 K C -0.268 176.371 176.600 0.065 0.000 1.011 124 K CA 0.103 56.414 56.287 0.041 0.000 0.953 124 K CB 1.131 33.655 32.500 0.039 0.000 0.956 124 K HN -0.074 nan 8.250 nan 0.000 0.477 125 S N 2.354 118.117 115.700 0.105 0.000 2.525 125 S HA 0.433 4.993 4.470 0.151 0.000 0.278 125 S C -0.085 174.639 174.600 0.207 0.000 1.234 125 S CA -0.634 57.680 58.200 0.190 0.000 1.058 125 S CB 0.381 63.772 63.200 0.317 0.000 0.983 125 S HN 0.341 nan 8.310 nan 0.000 0.495 126 I N 3.021 123.733 120.570 0.237 0.000 2.582 126 I HA 0.373 4.634 4.170 0.151 0.000 0.292 126 I C -1.179 175.098 176.117 0.266 0.000 1.066 126 I CA -0.948 60.477 61.300 0.208 0.000 1.053 126 I CB 1.855 39.944 38.000 0.149 0.000 1.241 126 I HN 0.354 nan 8.210 nan 0.000 0.421 127 L N 7.782 129.120 121.223 0.192 0.000 2.265 127 L HA 0.535 4.965 4.340 0.151 0.000 0.289 127 L C -0.797 176.148 176.870 0.126 0.000 1.033 127 L CA -0.275 54.661 54.840 0.160 0.000 0.814 127 L CB 1.380 43.444 42.059 0.008 0.000 1.203 127 L HN 0.332 nan 8.230 nan 0.000 0.423 128 V N 6.814 126.815 119.914 0.144 0.000 2.394 128 V HA 0.371 4.581 4.120 0.151 0.000 0.282 128 V C 0.162 176.362 176.094 0.176 0.000 1.031 128 V CA -0.519 61.851 62.300 0.117 0.000 0.881 128 V CB 1.398 33.255 31.823 0.057 0.000 0.982 128 V HN 0.600 nan 8.190 nan 0.000 0.451 129 L N 5.108 126.451 121.223 0.200 0.000 2.264 129 L HA 0.804 5.235 4.340 0.151 0.000 0.289 129 L C 0.674 177.688 176.870 0.239 0.000 1.044 129 L CA -0.076 54.966 54.840 0.337 0.000 0.807 129 L CB 1.098 43.379 42.059 0.369 0.000 1.192 129 L HN 0.922 nan 8.230 nan 0.000 0.425 130 G N 2.627 111.536 108.800 0.182 0.000 3.067 130 G HA2 0.113 4.163 3.960 0.151 0.000 0.686 130 G HA3 0.113 4.163 3.960 0.151 0.000 0.686 130 G C -0.293 174.607 174.900 0.002 0.000 1.119 130 G CA -0.300 44.825 45.100 0.042 0.000 0.790 130 G HN 0.898 nan 8.290 nan 0.000 0.605 131 A N 1.467 124.260 122.820 -0.046 0.000 2.631 131 A HA 0.794 5.204 4.320 0.151 0.000 0.294 131 A C 1.317 178.893 177.584 -0.014 0.000 1.156 131 A CA 1.167 53.188 52.037 -0.028 0.000 0.963 131 A CB -0.071 18.900 19.000 -0.048 0.000 1.202 131 A HN 2.165 nan 8.150 nan 0.000 0.523 132 G N -1.250 107.545 108.800 -0.009 0.000 2.525 132 G HA2 0.417 4.467 3.960 0.151 0.000 0.287 132 G HA3 0.417 4.467 3.960 0.151 0.000 0.287 132 G C 1.138 176.047 174.900 0.016 0.000 1.350 132 G CA 0.110 45.211 45.100 0.002 0.000 1.039 132 G HN 0.493 nan 8.290 nan 0.000 0.513 133 G N -0.322 108.491 108.800 0.022 0.000 2.469 133 G HA2 -0.004 4.047 3.960 0.151 0.000 0.220 133 G HA3 -0.004 4.047 3.960 0.151 0.000 0.220 133 G C 1.892 176.812 174.900 0.033 0.000 1.136 133 G CA 1.765 46.885 45.100 0.033 0.000 0.759 133 G HN 0.951 nan 8.290 nan 0.000 0.562 134 A N 0.963 123.802 122.820 0.032 0.000 2.067 134 A HA 0.057 4.467 4.320 0.151 0.000 0.219 134 A C 2.650 180.230 177.584 -0.006 0.000 1.158 134 A CA 2.226 54.283 52.037 0.033 0.000 0.661 134 A CB -0.454 18.576 19.000 0.050 0.000 0.801 134 A HN 0.730 nan 8.150 nan 0.000 0.452 135 S N -0.415 115.272 115.700 -0.021 0.000 2.470 135 S HA -0.068 4.492 4.470 0.151 0.000 0.225 135 S C 1.901 176.423 174.600 -0.130 0.000 1.006 135 S CA 0.546 58.702 58.200 -0.073 0.000 0.934 135 S CB -0.378 62.794 63.200 -0.047 0.000 0.778 135 S HN 0.615 nan 8.310 nan 0.000 0.517 136 R N 1.626 122.078 120.500 -0.080 0.000 2.094 136 R HA -0.078 4.352 4.340 0.151 0.000 0.239 136 R C 2.729 178.938 176.300 -0.152 0.000 1.137 136 R CA 1.683 57.714 56.100 -0.115 0.000 0.943 136 R CB -0.986 29.337 30.300 0.037 0.000 0.850 136 R HN 0.583 nan 8.270 nan 0.000 0.433 137 A N 0.662 123.452 122.820 -0.050 0.000 1.930 137 A HA -0.087 4.323 4.320 0.151 0.000 0.217 137 A C 2.428 180.004 177.584 -0.014 0.000 1.175 137 A CA 1.258 53.317 52.037 0.038 0.000 0.627 137 A CB -0.462 18.609 19.000 0.118 0.000 0.815 137 A HN 0.125 nan 8.150 nan 0.000 0.443 138 V N 0.278 120.052 119.914 -0.234 0.000 2.261 138 V HA -0.278 3.933 4.120 0.151 0.000 0.246 138 V C 2.437 178.308 176.094 -0.372 0.000 1.047 138 V CA 2.145 64.094 62.300 -0.586 0.000 1.015 138 V CB -0.654 30.769 31.823 -0.667 0.000 0.642 138 V HN 0.584 nan 8.190 nan 0.000 0.446 139 I N -1.004 119.374 120.570 -0.320 0.000 2.226 139 I HA -0.304 3.957 4.170 0.151 0.000 0.245 139 I C 2.436 178.353 176.117 -0.333 0.000 1.100 139 I CA 2.171 63.262 61.300 -0.348 0.000 1.374 139 I CB -0.501 37.173 38.000 -0.543 0.000 1.057 139 I HN 0.402 nan 8.210 nan 0.000 0.413 140 Y N 1.794 121.811 120.300 -0.472 0.000 2.181 140 Y HA -0.292 4.346 4.550 0.148 0.000 0.288 140 Y C 2.501 178.350 175.900 -0.086 0.000 1.146 140 Y CA 1.462 59.391 58.100 -0.285 0.000 1.164 140 Y CB -0.406 37.927 38.460 -0.211 0.000 0.982 140 Y HN 0.112 nan 8.280 nan 0.000 0.515 141 A N 0.584 123.525 122.820 0.202 0.000 1.877 141 A HA -0.168 4.242 4.320 0.151 0.000 0.216 141 A C 2.304 179.964 177.584 0.127 0.000 1.186 141 A CA 1.980 54.201 52.037 0.307 0.000 0.620 141 A CB -1.201 18.133 19.000 0.556 0.000 0.822 141 A HN 0.565 nan 8.150 nan 0.000 0.443 142 L N -0.592 120.682 121.223 0.084 0.000 2.046 142 L HA -0.162 4.268 4.340 0.151 0.000 0.208 142 L C 2.538 179.391 176.870 -0.029 0.000 1.077 142 L CA 1.131 56.011 54.840 0.066 0.000 0.747 142 L CB -0.714 41.378 42.059 0.054 0.000 0.896 142 L HN 0.242 nan 8.230 nan 0.000 0.432 143 V N 0.227 120.077 119.914 -0.107 0.000 2.295 143 V HA -0.326 3.884 4.120 0.151 0.000 0.246 143 V C 2.603 178.603 176.094 -0.156 0.000 1.049 143 V CA 2.065 64.290 62.300 -0.125 0.000 1.024 143 V CB -0.570 31.174 31.823 -0.132 0.000 0.648 143 V HN 0.454 nan 8.190 nan 0.000 0.447 144 K N 0.106 120.346 120.400 -0.267 0.000 2.103 144 K HA -0.211 4.200 4.320 0.151 0.000 0.207 144 K C 1.690 178.227 176.600 -0.105 0.000 1.048 144 K CA 1.629 57.757 56.287 -0.265 0.000 0.930 144 K CB -0.054 32.201 32.500 -0.408 0.000 0.716 144 K HN 0.406 nan 8.250 nan 0.000 0.444 145 E N -0.486 119.687 120.200 -0.045 0.000 2.445 145 E HA 0.047 4.487 4.350 0.151 0.000 0.189 145 E C 0.637 177.229 176.600 -0.013 0.000 1.069 145 E CA 0.687 57.084 56.400 -0.004 0.000 0.871 145 E CB 0.492 30.214 29.700 0.036 0.000 0.991 145 E HN 0.575 nan 8.360 nan 0.000 0.481 146 G N 1.232 110.011 108.800 -0.034 0.000 2.176 146 G HA2 -0.275 3.776 3.960 0.151 0.000 0.252 146 G HA3 -0.275 3.776 3.960 0.151 0.000 0.252 146 G C 0.406 175.293 174.900 -0.022 0.000 1.024 146 G CA 0.280 45.362 45.100 -0.030 0.000 0.755 146 G HN 0.512 nan 8.290 nan 0.000 0.507 147 A N -0.450 122.359 122.820 -0.017 0.000 2.279 147 A HA 0.746 5.156 4.320 0.151 0.000 0.303 147 A C 0.587 178.148 177.584 -0.038 0.000 1.108 147 A CA -0.400 51.633 52.037 -0.006 0.000 0.830 147 A CB 0.873 19.889 19.000 0.026 0.000 1.106 147 A HN 0.285 nan 8.150 nan 0.000 0.493 148 K N 1.836 122.210 120.400 -0.044 0.000 2.253 148 K HA 0.435 4.846 4.320 0.151 0.000 0.277 148 K C -1.295 175.201 176.600 -0.174 0.000 1.053 148 K CA -0.087 56.120 56.287 -0.133 0.000 0.892 148 K CB 0.651 33.068 32.500 -0.139 0.000 1.102 148 K HN 0.386 nan 8.250 nan 0.000 0.469 149 V N 6.161 125.943 119.914 -0.219 0.000 2.394 149 V HA 0.389 4.599 4.120 0.151 0.000 0.282 149 V C -0.390 175.541 176.094 -0.271 0.000 1.031 149 V CA -0.668 61.539 62.300 -0.156 0.000 0.881 149 V CB 0.705 32.481 31.823 -0.079 0.000 0.982 149 V HN 0.494 nan 8.190 nan 0.000 0.451 150 F N 5.113 125.081 119.950 0.029 0.000 2.427 150 F HA 0.655 5.271 4.527 0.148 0.000 0.346 150 F C -0.170 175.664 175.800 0.056 0.000 1.120 150 F CA -0.593 57.431 58.000 0.040 0.000 1.033 150 F CB 1.728 40.746 39.000 0.030 0.000 1.126 150 F HN 0.297 nan 8.300 nan 0.000 0.462 151 L N 4.296 125.662 121.223 0.238 0.000 2.346 151 L HA 0.608 5.039 4.340 0.151 0.000 0.276 151 L C -1.696 175.318 176.870 0.240 0.000 1.006 151 L CA -0.524 54.428 54.840 0.188 0.000 0.817 151 L CB 1.414 43.534 42.059 0.102 0.000 1.272 151 L HN 0.698 nan 8.230 nan 0.000 0.421 152 W N 5.675 127.007 121.300 0.053 0.000 2.915 152 W HA 0.641 5.387 4.660 0.145 0.000 0.337 152 W C -1.335 175.210 176.519 0.044 0.000 1.102 152 W CA -0.445 56.924 57.345 0.040 0.000 1.224 152 W CB 1.609 31.078 29.460 0.015 0.000 1.416 152 W HN 0.626 nan 8.180 nan 0.000 0.503 153 N N 2.272 120.272 118.700 -1.167 0.000 2.396 153 N HA 0.271 5.101 4.740 0.151 0.000 0.275 153 N C 1.074 175.727 175.510 -1.428 0.000 1.218 153 N CA -0.622 51.763 53.050 -1.108 0.000 0.812 153 N CB 1.528 39.738 38.487 -0.461 0.000 1.592 153 N HN 0.482 nan 8.380 nan 0.000 0.480 154 R N 0.258 120.137 120.500 -1.035 0.000 2.113 154 R HA -0.096 4.334 4.340 0.151 0.000 0.244 154 R C -0.169 175.957 176.300 -0.290 0.000 1.142 154 R CA 1.779 57.573 56.100 -0.510 0.000 0.953 154 R CB -1.537 28.644 30.300 -0.198 0.000 0.860 154 R HN 0.628 nan 8.270 nan 0.000 0.438 155 T N -1.716 112.683 114.554 -0.257 0.000 2.772 155 T HA 0.349 4.789 4.350 0.151 0.000 0.288 155 T C 0.490 175.092 174.700 -0.164 0.000 0.994 155 T CA -0.924 61.087 62.100 -0.149 0.000 0.951 155 T CB 2.350 71.162 68.868 -0.094 0.000 0.933 155 T HN 0.129 nan 8.240 nan 0.000 0.447 156 K N 1.667 121.994 120.400 -0.121 0.000 2.218 156 K HA -0.182 4.229 4.320 0.151 0.000 0.205 156 K C 2.123 178.685 176.600 -0.063 0.000 1.046 156 K CA 1.724 57.956 56.287 -0.091 0.000 0.933 156 K CB 0.077 32.557 32.500 -0.033 0.000 0.728 156 K HN 0.816 nan 8.250 nan 0.000 0.454 157 E N 0.761 120.929 120.200 -0.054 0.000 2.070 157 E HA -0.262 4.178 4.350 0.151 0.000 0.197 157 E C 1.737 178.314 176.600 -0.038 0.000 1.004 157 E CA 1.289 57.667 56.400 -0.038 0.000 0.805 157 E CB -0.306 29.374 29.700 -0.033 0.000 0.744 157 E HN 0.300 nan 8.360 nan 0.000 0.451 158 K N 0.860 121.228 120.400 -0.053 0.000 2.063 158 K HA -0.105 4.306 4.320 0.151 0.000 0.208 158 K C 2.355 178.938 176.600 -0.029 0.000 1.048 158 K CA 1.380 57.641 56.287 -0.043 0.000 0.928 158 K CB -0.255 32.207 32.500 -0.063 0.000 0.713 158 K HN 0.188 nan 8.250 nan 0.000 0.442 159 A N 1.434 124.224 122.820 -0.050 0.000 1.877 159 A HA -0.150 4.261 4.320 0.151 0.000 0.216 159 A C 2.106 179.695 177.584 0.008 0.000 1.186 159 A CA 1.305 53.329 52.037 -0.022 0.000 0.620 159 A CB -0.585 18.387 19.000 -0.046 0.000 0.822 159 A HN 0.187 nan 8.150 nan 0.000 0.443 160 I N -0.525 120.044 120.570 -0.003 0.000 2.286 160 I HA -0.282 3.978 4.170 0.151 0.000 0.248 160 I C 2.488 178.608 176.117 0.005 0.000 1.115 160 I CA 1.517 62.820 61.300 0.005 0.000 1.392 160 I CB -0.283 37.716 38.000 -0.002 0.000 1.065 160 I HN 0.313 nan 8.210 nan 0.000 0.418 161 K N 0.654 121.054 120.400 0.000 0.000 2.057 161 K HA -0.117 4.294 4.320 0.151 0.000 0.206 161 K C 2.150 178.755 176.600 0.009 0.000 1.050 161 K CA 1.205 57.490 56.287 -0.004 0.000 0.935 161 K CB -0.182 32.313 32.500 -0.008 0.000 0.715 161 K HN 0.305 nan 8.250 nan 0.000 0.439 162 L N 0.582 121.835 121.223 0.050 0.000 2.131 162 L HA -0.156 4.275 4.340 0.151 0.000 0.210 162 L C 2.364 179.315 176.870 0.135 0.000 1.092 162 L CA 0.782 55.703 54.840 0.135 0.000 0.759 162 L CB -0.448 41.728 42.059 0.196 0.000 0.903 162 L HN 0.194 nan 8.230 nan 0.000 0.435 163 A N -1.101 121.767 122.820 0.080 0.000 2.178 163 A HA -0.198 4.213 4.320 0.151 0.000 0.218 163 A C 2.139 179.728 177.584 0.008 0.000 1.157 163 A CA 1.161 53.234 52.037 0.059 0.000 0.689 163 A CB -0.264 18.759 19.000 0.038 0.000 0.787 163 A HN 0.491 nan 8.150 nan 0.000 0.465 164 Q N -1.224 118.558 119.800 -0.029 0.000 2.354 164 Q HA -0.030 4.401 4.340 0.151 0.000 0.203 164 Q C 1.362 177.272 176.000 -0.150 0.000 0.933 164 Q CA 0.931 56.692 55.803 -0.071 0.000 0.901 164 Q CB 0.140 28.840 28.738 -0.064 0.000 1.007 164 Q HN 0.520 nan 8.270 nan 0.000 0.495 165 K N -0.802 119.443 120.400 -0.259 0.000 2.284 165 K HA 0.115 4.525 4.320 0.151 0.000 0.198 165 K C -0.187 175.922 176.600 -0.819 0.000 1.048 165 K CA 0.536 56.460 56.287 -0.604 0.000 0.987 165 K CB 0.537 32.497 32.500 -0.900 0.000 0.800 165 K HN -0.079 nan 8.250 nan 0.000 0.486 166 F N 0.546 120.486 119.950 -0.016 0.000 2.576 166 F HA 0.342 4.967 4.527 0.164 0.000 0.313 166 F C -2.380 173.397 175.800 -0.039 0.000 1.078 166 F CA -3.062 54.923 58.000 -0.025 0.000 0.921 166 F CB 1.588 40.578 39.000 -0.016 0.000 1.232 166 F HN -0.248 nan 8.300 nan 0.000 0.459 167 P HA 0.245 nan 4.420 nan 0.000 0.277 167 P C -1.331 175.977 177.300 0.013 0.000 1.354 167 P CA 0.211 63.335 63.100 0.039 0.000 0.891 167 P CB 0.418 32.121 31.700 0.005 0.000 1.058 168 L N 0.481 121.706 121.223 0.003 0.000 2.600 168 L HA 0.647 5.078 4.340 0.151 0.000 0.257 168 L C -1.199 175.641 176.870 -0.050 0.000 1.048 168 L CA -1.124 53.688 54.840 -0.048 0.000 0.869 168 L CB 2.328 44.384 42.059 -0.004 0.000 1.482 168 L HN 0.167 nan 8.230 nan 0.000 0.408 169 E N 0.927 121.069 120.200 -0.097 0.000 2.129 169 E HA 0.538 4.978 4.350 0.151 0.000 0.268 169 E C -1.206 175.458 176.600 0.106 0.000 0.900 169 E CA -0.700 55.691 56.400 -0.015 0.000 0.755 169 E CB 2.265 31.917 29.700 -0.081 0.000 1.117 169 E HN 0.528 nan 8.360 nan 0.000 0.410 170 V N 4.302 124.279 119.914 0.104 0.000 2.637 170 V HA 0.151 4.361 4.120 0.151 0.000 0.296 170 V C 0.209 176.405 176.094 0.171 0.000 1.046 170 V CA -0.212 62.162 62.300 0.124 0.000 1.066 170 V CB 1.297 33.165 31.823 0.076 0.000 0.968 170 V HN 0.465 nan 8.190 nan 0.000 0.483 171 V N 3.960 124.000 119.914 0.211 0.000 2.769 171 V HA 0.383 4.594 4.120 0.151 0.000 0.312 171 V C 0.788 177.038 176.094 0.260 0.000 1.061 171 V CA -0.486 61.941 62.300 0.211 0.000 0.931 171 V CB 2.254 34.196 31.823 0.197 0.000 1.010 171 V HN 0.928 nan 8.190 nan 0.000 0.433 172 N N 1.652 120.471 118.700 0.199 0.000 2.142 172 N HA -0.021 4.810 4.740 0.151 0.000 0.186 172 N C 0.236 175.962 175.510 0.360 0.000 1.023 172 N CA 1.328 54.513 53.050 0.225 0.000 0.852 172 N CB 0.145 38.708 38.487 0.126 0.000 0.998 172 N HN 0.815 nan 8.380 nan 0.000 0.424 173 S N -2.290 113.508 115.700 0.163 0.000 2.556 173 S HA 0.474 5.034 4.470 0.151 0.000 0.271 173 S C -2.488 171.879 174.600 -0.388 0.000 1.135 173 S CA -1.307 56.810 58.200 -0.138 0.000 0.858 173 S CB 2.223 65.367 63.200 -0.093 0.000 1.114 173 S HN -0.238 nan 8.310 nan 0.000 0.468 174 P HA -0.136 nan 4.420 nan 0.000 0.215 174 P C 1.335 178.311 177.300 -0.540 0.000 1.153 174 P CA 1.401 64.055 63.100 -0.744 0.000 0.853 174 P CB -0.001 31.006 31.700 -1.154 0.000 0.788 175 E N 0.212 120.168 120.200 -0.406 0.000 2.265 175 E HA -0.233 4.208 4.350 0.151 0.000 0.196 175 E C 1.831 178.315 176.600 -0.194 0.000 0.996 175 E CA 0.972 57.224 56.400 -0.248 0.000 0.832 175 E CB -0.982 28.640 29.700 -0.129 0.000 0.756 175 E HN 0.432 nan 8.360 nan 0.000 0.491 176 E N 0.887 120.974 120.200 -0.189 0.000 2.160 176 E HA -0.145 4.295 4.350 0.151 0.000 0.195 176 E C 1.650 178.137 176.600 -0.189 0.000 0.991 176 E CA 1.887 58.202 56.400 -0.142 0.000 0.810 176 E CB 0.282 29.924 29.700 -0.097 0.000 0.742 176 E HN 0.285 nan 8.360 nan 0.000 0.466 177 V N -2.508 117.241 119.914 -0.275 0.000 3.330 177 V HA 0.151 4.361 4.120 0.151 0.000 0.309 177 V C 1.512 177.425 176.094 -0.303 0.000 1.481 177 V CA -0.285 61.790 62.300 -0.375 0.000 1.068 177 V CB 0.156 31.546 31.823 -0.722 0.000 0.935 177 V HN 0.039 nan 8.190 nan 0.000 0.453 178 I N 2.366 122.785 120.570 -0.250 0.000 2.185 178 I HA -0.231 4.029 4.170 0.151 0.000 0.246 178 I C 2.038 178.159 176.117 0.007 0.000 1.088 178 I CA 2.215 63.403 61.300 -0.187 0.000 1.347 178 I CB -0.135 37.731 38.000 -0.223 0.000 1.041 178 I HN 0.373 nan 8.210 nan 0.000 0.415 179 D N -0.132 120.257 120.400 -0.018 0.000 2.347 179 D HA -0.092 4.639 4.640 0.151 0.000 0.215 179 D C 1.765 178.051 176.300 -0.024 0.000 0.976 179 D CA 0.665 54.678 54.000 0.022 0.000 0.884 179 D CB 0.004 40.801 40.800 -0.005 0.000 0.915 179 D HN 0.482 nan 8.370 nan 0.000 0.526 180 K N 0.221 120.575 120.400 -0.077 0.000 2.393 180 K HA 0.140 4.550 4.320 0.151 0.000 0.193 180 K C 0.443 177.013 176.600 -0.050 0.000 1.026 180 K CA 0.021 56.256 56.287 -0.087 0.000 1.064 180 K CB 1.523 33.923 32.500 -0.167 0.000 0.833 180 K HN -0.110 nan 8.250 nan 0.000 0.521 181 V N 1.336 121.238 119.914 -0.020 0.000 2.630 181 V HA 0.089 4.300 4.120 0.151 0.000 0.305 181 V C 0.645 176.791 176.094 0.087 0.000 1.046 181 V CA -0.410 61.927 62.300 0.062 0.000 0.934 181 V CB 1.835 33.686 31.823 0.046 0.000 1.003 181 V HN 0.135 nan 8.190 nan 0.000 0.451 182 Q N 1.750 121.598 119.800 0.080 0.000 2.373 182 Q HA 0.248 4.679 4.340 0.151 0.000 0.210 182 Q C -0.361 175.717 176.000 0.130 0.000 0.913 182 Q CA 0.479 56.299 55.803 0.028 0.000 0.911 182 Q CB 1.098 29.842 28.738 0.009 0.000 1.040 182 Q HN 0.561 nan 8.270 nan 0.000 0.521 183 V N 1.168 121.178 119.914 0.160 0.000 2.656 183 V HA 0.436 4.647 4.120 0.151 0.000 0.307 183 V C -0.777 175.405 176.094 0.146 0.000 1.051 183 V CA -0.699 61.694 62.300 0.155 0.000 0.893 183 V CB 2.142 34.043 31.823 0.129 0.000 0.999 183 V HN 0.094 nan 8.190 nan 0.000 0.426 184 I N 4.206 124.846 120.570 0.116 0.000 2.436 184 I HA 0.593 4.854 4.170 0.151 0.000 0.289 184 I C -0.953 175.227 176.117 0.104 0.000 1.010 184 I CA -0.782 60.560 61.300 0.071 0.000 1.098 184 I CB 2.145 40.142 38.000 -0.005 0.000 1.266 184 I HN 0.277 nan 8.210 nan 0.000 0.434 185 V N 4.649 124.637 119.914 0.122 0.000 2.483 185 V HA 0.367 4.577 4.120 0.151 0.000 0.297 185 V C -0.395 175.780 176.094 0.135 0.000 1.027 185 V CA -0.777 61.610 62.300 0.145 0.000 0.855 185 V CB 1.830 33.755 31.823 0.170 0.000 0.995 185 V HN 0.743 nan 8.190 nan 0.000 0.424 186 N N 2.623 121.406 118.700 0.137 0.000 2.438 186 N HA 0.395 5.226 4.740 0.151 0.000 0.282 186 N C 0.678 176.264 175.510 0.126 0.000 1.037 186 N CA 0.234 53.374 53.050 0.150 0.000 0.942 186 N CB 1.833 40.406 38.487 0.144 0.000 1.136 186 N HN 0.782 nan 8.380 nan 0.000 0.481 187 T N -1.427 113.199 114.554 0.119 0.000 3.043 187 T HA 0.139 4.579 4.350 0.151 0.000 0.272 187 T C 0.662 175.418 174.700 0.095 0.000 0.990 187 T CA 0.014 62.166 62.100 0.086 0.000 0.897 187 T CB -0.745 68.145 68.868 0.037 0.000 1.111 187 T HN 0.531 nan 8.240 nan 0.000 0.529 188 T N 0.470 115.098 114.554 0.123 0.000 2.816 188 T HA 0.413 4.854 4.350 0.151 0.000 0.282 188 T C 1.421 176.189 174.700 0.113 0.000 0.993 188 T CA 0.064 62.234 62.100 0.116 0.000 0.994 188 T CB 1.349 70.311 68.868 0.156 0.000 1.025 188 T HN 0.189 nan 8.240 nan 0.000 0.529 189 S N -0.665 115.095 115.700 0.099 0.000 2.593 189 S HA 0.134 4.694 4.470 0.151 0.000 0.217 189 S C 0.642 175.300 174.600 0.098 0.000 0.966 189 S CA -0.538 57.720 58.200 0.096 0.000 0.914 189 S CB -0.486 62.763 63.200 0.081 0.000 0.776 189 S HN 0.607 nan 8.310 nan 0.000 0.523 190 V N 2.611 122.592 119.914 0.111 0.000 2.450 190 V HA 0.517 4.728 4.120 0.151 0.000 0.281 190 V C 1.419 177.577 176.094 0.107 0.000 1.019 190 V CA 0.906 63.272 62.300 0.110 0.000 1.062 190 V CB -0.229 31.680 31.823 0.142 0.000 0.979 190 V HN 0.702 nan 8.190 nan 0.000 0.477 191 G N 3.539 112.388 108.800 0.083 0.000 2.551 191 G HA2 -0.178 3.873 3.960 0.151 0.000 0.186 191 G HA3 -0.178 3.873 3.960 0.151 0.000 0.186 191 G C 0.570 175.502 174.900 0.053 0.000 1.002 191 G CA 0.048 45.191 45.100 0.071 0.000 0.723 191 G HN 0.539 nan 8.290 nan 0.000 0.481 192 L N -0.026 121.237 121.223 0.066 0.000 2.083 192 L HA 0.163 4.594 4.340 0.151 0.000 0.209 192 L C 1.204 178.107 176.870 0.054 0.000 1.083 192 L CA 1.194 56.078 54.840 0.074 0.000 0.752 192 L CB -0.192 41.924 42.059 0.094 0.000 0.899 192 L HN 0.065 nan 8.230 nan 0.000 0.433 193 K N -0.373 120.053 120.400 0.043 0.000 2.156 193 K HA 0.148 4.559 4.320 0.151 0.000 0.254 193 K C 0.467 177.080 176.600 0.021 0.000 0.950 193 K CA -0.434 55.872 56.287 0.031 0.000 0.849 193 K CB 1.074 33.590 32.500 0.027 0.000 1.100 193 K HN -0.145 nan 8.250 nan 0.000 0.434 194 D N 1.658 122.067 120.400 0.015 0.000 2.218 194 D HA -0.142 4.588 4.640 0.151 0.000 0.204 194 D C 0.607 176.908 176.300 0.001 0.000 0.976 194 D CA 1.109 55.113 54.000 0.007 0.000 0.853 194 D CB 0.416 41.220 40.800 0.005 0.000 0.939 194 D HN 0.507 nan 8.370 nan 0.000 0.481 195 E N 1.110 121.313 120.200 0.004 0.000 2.418 195 E HA -0.043 4.397 4.350 0.151 0.000 0.197 195 E C 0.208 176.806 176.600 -0.002 0.000 1.026 195 E CA 0.367 56.766 56.400 -0.000 0.000 0.862 195 E CB -0.201 29.501 29.700 0.004 0.000 0.799 195 E HN 0.320 nan 8.360 nan 0.000 0.518 196 D N 2.858 123.260 120.400 0.005 0.000 2.424 196 D HA 0.090 4.820 4.640 0.151 0.000 0.244 196 D C -1.862 174.425 176.300 -0.021 0.000 1.134 196 D CA -1.048 52.955 54.000 0.006 0.000 0.881 196 D CB 0.654 41.470 40.800 0.027 0.000 1.191 196 D HN 0.025 nan 8.370 nan 0.000 0.445 197 P HA 0.160 nan 4.420 nan 0.000 0.278 197 P C -0.407 176.802 177.300 -0.151 0.000 1.258 197 P CA -0.554 62.493 63.100 -0.089 0.000 0.811 197 P CB 1.129 32.792 31.700 -0.062 0.000 1.063 198 E N 0.485 120.481 120.200 -0.341 0.000 2.413 198 E HA 0.036 4.476 4.350 0.151 0.000 0.263 198 E C 1.268 177.644 176.600 -0.373 0.000 1.015 198 E CA -0.093 55.879 56.400 -0.713 0.000 0.916 198 E CB 0.448 29.310 29.700 -1.397 0.000 0.947 198 E HN 0.340 nan 8.360 nan 0.000 0.440 199 I N 2.126 122.613 120.570 -0.137 0.000 2.361 199 I HA -0.176 4.085 4.170 0.151 0.000 0.251 199 I C 0.769 176.938 176.117 0.086 0.000 1.133 199 I CA 1.202 62.573 61.300 0.119 0.000 1.413 199 I CB -0.245 37.959 38.000 0.340 0.000 1.073 199 I HN 0.409 nan 8.210 nan 0.000 0.424 200 F N -2.091 117.838 119.950 -0.035 0.000 2.789 200 F HA 0.405 5.020 4.527 0.145 0.000 0.319 200 F C -0.435 175.306 175.800 -0.098 0.000 1.168 200 F CA -1.815 56.111 58.000 -0.123 0.000 0.934 200 F CB 0.260 39.152 39.000 -0.181 0.000 1.375 200 F HN -0.335 nan 8.300 nan 0.000 0.480 201 N N 1.162 119.942 118.700 0.133 0.000 2.406 201 N HA 0.038 4.868 4.740 0.151 0.000 0.269 201 N C 0.407 176.010 175.510 0.154 0.000 1.210 201 N CA 0.004 53.066 53.050 0.020 0.000 0.966 201 N CB -0.284 38.229 38.487 0.043 0.000 1.293 201 N HN 0.597 nan 8.380 nan 0.000 0.491 202 Y N 1.127 121.268 120.300 -0.266 0.000 2.446 202 Y HA -0.168 4.473 4.550 0.152 0.000 0.287 202 Y C 1.624 177.481 175.900 -0.072 0.000 1.159 202 Y CA 0.497 58.438 58.100 -0.265 0.000 1.297 202 Y CB -0.317 37.957 38.460 -0.311 0.000 0.974 202 Y HN 0.598 nan 8.280 nan 0.000 0.557 203 D N -0.085 120.382 120.400 0.111 0.000 2.309 203 D HA -0.112 4.619 4.640 0.151 0.000 0.212 203 D C 1.886 178.233 176.300 0.078 0.000 0.968 203 D CA 0.671 54.713 54.000 0.070 0.000 0.882 203 D CB 0.063 40.885 40.800 0.036 0.000 0.918 203 D HN 0.357 nan 8.370 nan 0.000 0.503 204 L N 0.640 121.931 121.223 0.114 0.000 2.554 204 L HA 0.113 4.543 4.340 0.151 0.000 0.226 204 L C 1.097 178.013 176.870 0.077 0.000 1.137 204 L CA 0.015 54.911 54.840 0.093 0.000 0.863 204 L CB 0.037 42.152 42.059 0.093 0.000 0.985 204 L HN -0.113 nan 8.230 nan 0.000 0.451 205 I N 0.911 121.522 120.570 0.068 0.000 2.648 205 I HA 0.015 4.275 4.170 0.151 0.000 0.284 205 I C 0.339 176.523 176.117 0.111 0.000 1.153 205 I CA 0.310 61.596 61.300 -0.022 0.000 1.426 205 I CB 0.398 38.370 38.000 -0.047 0.000 1.381 205 I HN 0.004 nan 8.210 nan 0.000 0.571 206 K N 5.062 125.674 120.400 0.354 0.000 2.258 206 K HA 0.287 4.697 4.320 0.151 0.000 0.236 206 K C 0.550 177.270 176.600 0.201 0.000 1.008 206 K CA -0.869 55.580 56.287 0.270 0.000 0.869 206 K CB 1.017 33.641 32.500 0.208 0.000 1.171 206 K HN 0.357 nan 8.250 nan 0.000 0.447 207 K N 1.013 121.465 120.400 0.087 0.000 2.147 207 K HA -0.163 4.248 4.320 0.151 0.000 0.205 207 K C 0.584 177.199 176.600 0.025 0.000 1.049 207 K CA 2.041 58.356 56.287 0.048 0.000 0.936 207 K CB 0.107 32.620 32.500 0.022 0.000 0.722 207 K HN 0.561 nan 8.250 nan 0.000 0.446 208 D N -1.066 119.320 120.400 -0.023 0.000 2.363 208 D HA -0.075 4.655 4.640 0.151 0.000 0.220 208 D C -0.019 176.218 176.300 -0.105 0.000 0.994 208 D CA 0.355 54.306 54.000 -0.082 0.000 0.890 208 D CB -0.482 40.236 40.800 -0.137 0.000 0.906 208 D HN 0.265 nan 8.370 nan 0.000 0.530 209 H N -0.683 118.387 119.070 0.000 0.000 2.607 209 H HA 0.419 5.065 4.556 0.150 0.000 0.367 209 H C -0.390 174.940 175.328 0.003 0.000 1.181 209 H CA -0.354 55.696 56.048 0.003 0.000 1.402 209 H CB 1.451 31.217 29.762 0.006 0.000 1.474 209 H HN -0.216 nan 8.280 nan 0.000 0.596 210 V N 3.499 123.514 119.914 0.169 0.000 2.376 210 V HA 0.191 4.401 4.120 0.151 0.000 0.287 210 V C -0.718 175.432 176.094 0.093 0.000 1.015 210 V CA -0.625 61.730 62.300 0.091 0.000 0.834 210 V CB 1.355 33.214 31.823 0.059 0.000 1.001 210 V HN 0.420 nan 8.190 nan 0.000 0.428 211 V N 5.954 125.903 119.914 0.059 0.000 2.370 211 V HA 0.583 4.793 4.120 0.151 0.000 0.283 211 V C -0.163 175.952 176.094 0.036 0.000 1.023 211 V CA -0.578 61.743 62.300 0.035 0.000 0.857 211 V CB 1.865 33.678 31.823 -0.017 0.000 0.985 211 V HN 0.623 nan 8.190 nan 0.000 0.443 212 V N 4.148 124.103 119.914 0.068 0.000 2.604 212 V HA 0.710 4.921 4.120 0.151 0.000 0.305 212 V C -1.370 174.786 176.094 0.103 0.000 1.043 212 V CA -0.284 62.069 62.300 0.088 0.000 0.888 212 V CB 2.058 33.958 31.823 0.130 0.000 0.995 212 V HN 0.925 nan 8.190 nan 0.000 0.429 213 D N 4.363 124.816 120.400 0.089 0.000 2.649 213 D HA 0.356 5.087 4.640 0.151 0.000 0.249 213 D C 0.883 177.255 176.300 0.120 0.000 1.112 213 D CA -0.396 53.658 54.000 0.090 0.000 0.850 213 D CB 2.078 42.903 40.800 0.042 0.000 1.399 213 D HN 0.709 nan 8.370 nan 0.000 0.503 214 I N 1.006 121.662 120.570 0.143 0.000 3.564 214 I HA 0.221 4.482 4.170 0.151 0.000 0.294 214 I C 0.549 176.766 176.117 0.166 0.000 1.289 214 I CA -0.038 61.362 61.300 0.167 0.000 1.325 214 I CB -0.055 38.047 38.000 0.170 0.000 1.039 214 I HN 0.168 nan 8.210 nan 0.000 0.474 215 I N 2.130 122.783 120.570 0.138 0.000 2.618 215 I HA -0.118 4.142 4.170 0.151 0.000 0.284 215 I C 1.336 177.526 176.117 0.122 0.000 1.146 215 I CA -0.287 61.105 61.300 0.154 0.000 1.425 215 I CB 0.555 38.611 38.000 0.093 0.000 1.383 215 I HN 0.271 nan 8.210 nan 0.000 0.562 216 Y N 6.378 126.727 120.300 0.081 0.000 2.680 216 Y HA 0.006 4.637 4.550 0.135 0.000 0.303 216 Y C 0.547 176.481 175.900 0.057 0.000 1.166 216 Y CA -0.125 58.019 58.100 0.073 0.000 1.344 216 Y CB -0.651 37.857 38.460 0.081 0.000 1.002 216 Y HN 0.483 nan 8.280 nan 0.000 0.537 217 K N 0.335 120.267 120.400 -0.780 0.000 2.400 217 K HA 0.352 4.762 4.320 0.151 0.000 0.246 217 K C -1.089 175.354 176.600 -0.262 0.000 0.995 217 K CA -1.020 54.899 56.287 -0.612 0.000 0.840 217 K CB 1.535 33.547 32.500 -0.813 0.000 1.293 217 K HN 0.035 nan 8.250 nan 0.000 0.445 218 E N 1.711 121.809 120.200 -0.170 0.000 2.328 218 E HA 0.010 4.450 4.350 0.151 0.000 0.265 218 E C -0.617 175.937 176.600 -0.078 0.000 1.057 218 E CA 0.048 56.392 56.400 -0.093 0.000 0.916 218 E CB 0.401 30.063 29.700 -0.064 0.000 0.993 218 E HN 0.591 nan 8.360 nan 0.000 0.446 219 T N 1.473 115.994 114.554 -0.055 0.000 2.897 219 T HA 0.272 4.713 4.350 0.151 0.000 0.278 219 T C 1.047 175.746 174.700 -0.001 0.000 0.981 219 T CA -0.821 61.265 62.100 -0.023 0.000 0.973 219 T CB 1.244 70.108 68.868 -0.006 0.000 1.092 219 T HN 0.490 nan 8.240 nan 0.000 0.543 220 K N -0.709 119.721 120.400 0.051 0.000 2.097 220 K HA -0.061 4.349 4.320 0.151 0.000 0.206 220 K C 2.042 178.712 176.600 0.117 0.000 1.049 220 K CA 0.928 57.280 56.287 0.108 0.000 0.933 220 K CB -0.417 32.172 32.500 0.148 0.000 0.717 220 K HN 0.502 nan 8.250 nan 0.000 0.442 221 L N 1.375 122.599 121.223 0.002 0.000 1.989 221 L HA -0.201 4.229 4.340 0.151 0.000 0.211 221 L C 1.817 178.491 176.870 -0.327 0.000 1.071 221 L CA 1.723 56.225 54.840 -0.564 0.000 0.749 221 L CB -0.416 41.341 42.059 -0.503 0.000 0.890 221 L HN 0.175 nan 8.230 nan 0.000 0.431 222 L N -0.950 120.181 121.223 -0.154 0.000 2.093 222 L HA -0.191 4.239 4.340 0.151 0.000 0.208 222 L C 2.609 179.439 176.870 -0.066 0.000 1.085 222 L CA 1.262 56.045 54.840 -0.096 0.000 0.755 222 L CB -0.602 41.423 42.059 -0.057 0.000 0.904 222 L HN 0.309 nan 8.230 nan 0.000 0.435 223 K N 0.165 120.538 120.400 -0.045 0.000 2.002 223 K HA -0.203 4.208 4.320 0.151 0.000 0.209 223 K C 2.208 178.800 176.600 -0.014 0.000 1.048 223 K CA 1.311 57.586 56.287 -0.019 0.000 0.930 223 K CB -0.053 32.447 32.500 -0.001 0.000 0.714 223 K HN -0.031 nan 8.250 nan 0.000 0.438 224 K N 0.807 121.203 120.400 -0.006 0.000 2.057 224 K HA -0.083 4.327 4.320 0.151 0.000 0.207 224 K C 1.911 178.495 176.600 -0.027 0.000 1.049 224 K CA 1.497 57.790 56.287 0.010 0.000 0.931 224 K CB -0.501 32.052 32.500 0.088 0.000 0.714 224 K HN 0.201 nan 8.250 nan 0.000 0.440 225 A N 0.762 123.534 122.820 -0.080 0.000 1.908 225 A HA -0.238 4.172 4.320 0.151 0.000 0.218 225 A C 2.110 179.681 177.584 -0.021 0.000 1.181 225 A CA 1.984 53.985 52.037 -0.061 0.000 0.627 225 A CB -0.484 18.462 19.000 -0.091 0.000 0.818 225 A HN 0.313 nan 8.150 nan 0.000 0.445 226 K N -0.343 120.044 120.400 -0.023 0.000 2.057 226 K HA -0.195 4.215 4.320 0.151 0.000 0.207 226 K C 1.937 178.536 176.600 -0.003 0.000 1.049 226 K CA 1.713 57.993 56.287 -0.010 0.000 0.931 226 K CB -0.173 32.319 32.500 -0.013 0.000 0.714 226 K HN 0.624 nan 8.250 nan 0.000 0.440 227 E N 0.154 120.352 120.200 -0.002 0.000 2.110 227 E HA -0.148 4.292 4.350 0.151 0.000 0.193 227 E C 1.582 178.188 176.600 0.009 0.000 0.988 227 E CA 1.011 57.413 56.400 0.004 0.000 0.804 227 E CB 0.196 29.899 29.700 0.006 0.000 0.745 227 E HN 0.122 nan 8.360 nan 0.000 0.458 228 K N -0.639 119.769 120.400 0.013 0.000 2.555 228 K HA -0.005 4.405 4.320 0.151 0.000 0.193 228 K C 1.176 177.790 176.600 0.023 0.000 1.032 228 K CA 0.849 57.150 56.287 0.023 0.000 1.004 228 K CB 0.470 32.991 32.500 0.035 0.000 0.804 228 K HN 0.326 nan 8.250 nan 0.000 0.496 229 G N 0.724 109.533 108.800 0.016 0.000 2.157 229 G HA2 -0.293 3.758 3.960 0.151 0.000 0.248 229 G HA3 -0.293 3.758 3.960 0.151 0.000 0.248 229 G C 0.348 175.259 174.900 0.018 0.000 0.979 229 G CA 0.281 45.389 45.100 0.013 0.000 0.650 229 G HN 0.555 nan 8.290 nan 0.000 0.529 230 A N -0.001 122.835 122.820 0.027 0.000 2.313 230 A HA 0.635 5.046 4.320 0.151 0.000 0.261 230 A C 0.702 178.299 177.584 0.023 0.000 1.090 230 A CA -0.024 52.036 52.037 0.039 0.000 0.807 230 A CB 0.427 19.471 19.000 0.072 0.000 1.055 230 A HN 0.346 nan 8.150 nan 0.000 0.492 231 K N 1.462 121.877 120.400 0.025 0.000 2.322 231 K HA 0.366 4.776 4.320 0.151 0.000 0.283 231 K C -0.507 176.101 176.600 0.012 0.000 1.042 231 K CA -0.237 56.058 56.287 0.012 0.000 0.958 231 K CB 0.568 33.073 32.500 0.008 0.000 0.984 231 K HN 0.564 nan 8.250 nan 0.000 0.473 232 L N 0.853 122.078 121.223 0.002 0.000 2.323 232 L HA 0.762 5.192 4.340 0.151 0.000 0.265 232 L C -0.909 175.961 176.870 -0.000 0.000 1.012 232 L CA -1.315 53.524 54.840 -0.001 0.000 0.820 232 L CB 0.803 42.854 42.059 -0.013 0.000 1.334 232 L HN 0.586 nan 8.230 nan 0.000 0.427 233 L N 1.924 123.151 121.223 0.006 0.000 2.614 233 L HA 0.507 4.937 4.340 0.151 0.000 0.264 233 L C -1.018 175.868 176.870 0.028 0.000 0.940 233 L CA -0.047 54.800 54.840 0.013 0.000 0.903 233 L CB 1.766 43.830 42.059 0.008 0.000 1.306 233 L HN 0.922 nan 8.230 nan 0.000 0.410 234 D N 2.668 123.083 120.400 0.025 0.000 2.511 234 D HA 0.460 5.190 4.640 0.151 0.000 0.276 234 D C 1.075 177.421 176.300 0.077 0.000 1.220 234 D CA 0.030 54.050 54.000 0.033 0.000 1.077 234 D CB 0.688 41.484 40.800 -0.007 0.000 1.126 234 D HN 0.559 nan 8.370 nan 0.000 0.583 235 G N -1.234 107.628 108.800 0.103 0.000 2.920 235 G HA2 -0.049 4.001 3.960 0.151 0.000 0.208 235 G HA3 -0.049 4.001 3.960 0.151 0.000 0.208 235 G C 1.143 176.142 174.900 0.166 0.000 1.159 235 G CA 0.044 45.239 45.100 0.157 0.000 0.784 235 G HN 0.337 nan 8.290 nan 0.000 0.535 236 L N 1.513 122.822 121.223 0.144 0.000 1.989 236 L HA 0.045 4.475 4.340 0.151 0.000 0.211 236 L C 0.044 176.949 176.870 0.060 0.000 1.071 236 L CA 2.058 56.968 54.840 0.116 0.000 0.749 236 L CB -0.886 41.227 42.059 0.091 0.000 0.890 236 L HN 0.035 nan 8.230 nan 0.000 0.431 237 P HA -0.206 nan 4.420 nan 0.000 0.215 237 P C 2.032 179.447 177.300 0.192 0.000 1.153 237 P CA 1.735 64.919 63.100 0.140 0.000 0.853 237 P CB -0.173 31.621 31.700 0.157 0.000 0.788 238 M N -1.344 118.374 119.600 0.198 0.000 2.117 238 M HA -0.173 4.397 4.480 0.151 0.000 0.262 238 M C 1.878 178.279 176.300 0.168 0.000 1.065 238 M CA 1.750 57.185 55.300 0.226 0.000 1.114 238 M CB -0.663 32.076 32.600 0.232 0.000 1.361 238 M HN -0.112 nan 8.290 nan 0.000 0.408 239 L N 0.722 122.011 121.223 0.111 0.000 2.017 239 L HA -0.185 4.246 4.340 0.151 0.000 0.208 239 L C 2.042 178.829 176.870 -0.138 0.000 1.073 239 L CA 1.821 56.706 54.840 0.075 0.000 0.745 239 L CB -0.689 41.444 42.059 0.123 0.000 0.894 239 L HN 0.353 nan 8.230 nan 0.000 0.432 240 L N -2.125 118.881 121.223 -0.362 0.000 1.976 240 L HA -0.260 4.170 4.340 0.151 0.000 0.209 240 L C 2.505 179.112 176.870 -0.437 0.000 1.071 240 L CA 2.022 56.393 54.840 -0.782 0.000 0.746 240 L CB -0.966 40.569 42.059 -0.873 0.000 0.890 240 L HN 0.374 nan 8.230 nan 0.000 0.432 241 W N 0.825 122.058 121.300 -0.112 0.000 2.321 241 W HA -0.299 4.435 4.660 0.123 0.000 0.306 241 W C 2.893 179.346 176.519 -0.111 0.000 1.217 241 W CA 1.053 58.350 57.345 -0.080 0.000 1.257 241 W CB -0.314 29.106 29.460 -0.066 0.000 1.145 241 W HN 0.347 nan 8.180 nan 0.000 0.509 242 Q N 0.071 119.961 119.800 0.150 0.000 2.170 242 Q HA -0.039 4.391 4.340 0.151 0.000 0.203 242 Q C 2.084 178.121 176.000 0.061 0.000 0.976 242 Q CA 2.116 57.967 55.803 0.081 0.000 0.858 242 Q CB -1.444 27.357 28.738 0.106 0.000 0.907 242 Q HN 0.192 nan 8.270 nan 0.000 0.433 243 G N 0.947 109.784 108.800 0.063 0.000 2.394 243 G HA2 -0.085 3.965 3.960 0.151 0.000 0.215 243 G HA3 -0.085 3.965 3.960 0.151 0.000 0.215 243 G C 1.486 176.434 174.900 0.079 0.000 1.165 243 G CA 0.693 45.895 45.100 0.170 0.000 0.784 243 G HN 0.357 nan 8.290 nan 0.000 0.535 244 I N 0.573 121.127 120.570 -0.026 0.000 2.226 244 I HA -0.125 4.136 4.170 0.151 0.000 0.245 244 I C 2.724 178.882 176.117 0.069 0.000 1.100 244 I CA 0.931 62.231 61.300 -0.001 0.000 1.374 244 I CB -0.062 37.921 38.000 -0.029 0.000 1.057 244 I HN 0.096 nan 8.210 nan 0.000 0.413 245 E N 0.842 121.061 120.200 0.031 0.000 2.106 245 E HA -0.166 4.274 4.350 0.151 0.000 0.192 245 E C 2.321 178.814 176.600 -0.178 0.000 0.984 245 E CA 1.369 57.741 56.400 -0.045 0.000 0.806 245 E CB -0.199 29.456 29.700 -0.075 0.000 0.750 245 E HN 0.491 nan 8.360 nan 0.000 0.458 246 A N 0.526 123.189 122.820 -0.261 0.000 1.898 246 A HA -0.159 4.252 4.320 0.151 0.000 0.216 246 A C 2.074 179.151 177.584 -0.845 0.000 1.181 246 A CA 1.025 52.639 52.037 -0.705 0.000 0.620 246 A CB -0.789 17.744 19.000 -0.778 0.000 0.819 246 A HN 0.268 nan 8.150 nan 0.000 0.442 247 F N 0.634 120.335 119.950 -0.415 0.000 2.171 247 F HA -0.138 4.476 4.527 0.145 0.000 0.300 247 F C 2.233 177.996 175.800 -0.062 0.000 1.090 247 F CA 1.987 59.951 58.000 -0.061 0.000 1.293 247 F CB -0.015 39.004 39.000 0.031 0.000 1.013 247 F HN 0.084 nan 8.300 nan 0.000 0.486 248 K N 0.211 120.614 120.400 0.005 0.000 2.057 248 K HA -0.144 4.266 4.320 0.151 0.000 0.206 248 K C 2.134 178.638 176.600 -0.160 0.000 1.050 248 K CA 1.779 58.041 56.287 -0.042 0.000 0.935 248 K CB -0.390 32.104 32.500 -0.010 0.000 0.715 248 K HN 0.347 nan 8.250 nan 0.000 0.439 249 I N -0.280 120.108 120.570 -0.303 0.000 2.226 249 I HA -0.280 3.981 4.170 0.151 0.000 0.245 249 I C 2.139 178.107 176.117 -0.249 0.000 1.100 249 I CA 1.061 62.119 61.300 -0.403 0.000 1.374 249 I CB -0.265 37.303 38.000 -0.721 0.000 1.057 249 I HN 0.287 nan 8.210 nan 0.000 0.413 250 W N 1.072 122.265 121.300 -0.178 0.000 2.407 250 W HA -0.046 4.708 4.660 0.156 0.000 0.305 250 W C 2.046 178.456 176.519 -0.182 0.000 1.196 250 W CA 0.743 58.013 57.345 -0.125 0.000 1.311 250 W CB -1.039 28.392 29.460 -0.048 0.000 1.135 250 W HN 0.235 nan 8.180 nan 0.000 0.514 251 N N -1.291 117.342 118.700 -0.111 0.000 2.184 251 N HA 0.130 4.960 4.740 0.151 0.000 0.206 251 N C 1.644 177.096 175.510 -0.097 0.000 1.151 251 N CA 0.962 53.905 53.050 -0.180 0.000 0.878 251 N CB 0.733 38.932 38.487 -0.480 0.000 1.014 251 N HN 0.173 nan 8.380 nan 0.000 0.512 252 G N 1.141 109.896 108.800 -0.075 0.000 2.220 252 G HA2 -0.332 3.719 3.960 0.151 0.000 0.269 252 G HA3 -0.332 3.719 3.960 0.151 0.000 0.269 252 G C 0.431 175.342 174.900 0.018 0.000 0.977 252 G CA 0.720 45.806 45.100 -0.025 0.000 0.634 252 G HN 0.526 nan 8.290 nan 0.000 0.539 253 C N 1.022 120.345 119.300 0.037 0.000 2.536 253 C HA 0.665 5.215 4.460 0.151 0.000 0.396 253 C C 0.479 175.587 174.990 0.198 0.000 1.279 253 C CA -0.654 58.450 59.018 0.143 0.000 2.148 253 C CB 1.316 29.198 27.740 0.236 0.000 2.584 253 C HN 0.420 nan 8.230 nan 0.000 0.579 254 E N 4.384 124.683 120.200 0.165 0.000 2.101 254 E HA 0.381 4.822 4.350 0.151 0.000 0.260 254 E C -0.951 175.701 176.600 0.087 0.000 0.897 254 E CA -0.159 56.318 56.400 0.129 0.000 0.744 254 E CB 1.221 30.974 29.700 0.090 0.000 1.140 254 E HN 0.617 nan 8.360 nan 0.000 0.419 255 V N 6.868 126.790 119.914 0.013 0.000 2.607 255 V HA 0.330 4.541 4.120 0.151 0.000 0.289 255 V C -1.839 174.101 176.094 -0.256 0.000 1.053 255 V CA -1.522 60.624 62.300 -0.256 0.000 0.996 255 V CB 1.265 32.797 31.823 -0.484 0.000 0.995 255 V HN 0.580 nan 8.190 nan 0.000 0.476 256 P HA 0.025 nan 4.420 nan 0.000 0.271 256 P C 0.183 177.324 177.300 -0.265 0.000 1.218 256 P CA -0.088 62.896 63.100 -0.192 0.000 0.780 256 P CB 0.786 32.394 31.700 -0.153 0.000 0.901 257 Y N 3.295 123.384 120.300 -0.351 0.000 2.151 257 Y HA -0.313 4.321 4.550 0.140 0.000 0.284 257 Y C 2.566 178.210 175.900 -0.428 0.000 1.166 257 Y CA 2.918 60.676 58.100 -0.571 0.000 1.163 257 Y CB -0.781 37.253 38.460 -0.711 0.000 0.974 257 Y HN 0.440 nan 8.280 nan 0.000 0.511 258 S N -1.124 114.464 115.700 -0.187 0.000 2.402 258 S HA -0.226 4.334 4.470 0.151 0.000 0.233 258 S C 1.990 176.419 174.600 -0.284 0.000 1.030 258 S CA 1.540 59.623 58.200 -0.194 0.000 1.003 258 S CB -1.365 61.792 63.200 -0.072 0.000 0.813 258 S HN 0.277 nan 8.310 nan 0.000 0.477 259 V N 2.605 122.322 119.914 -0.328 0.000 2.287 259 V HA -0.163 4.047 4.120 0.151 0.000 0.248 259 V C 3.153 179.044 176.094 -0.340 0.000 1.053 259 V CA 1.841 63.954 62.300 -0.312 0.000 1.027 259 V CB -1.571 29.985 31.823 -0.445 0.000 0.646 259 V HN 0.695 nan 8.190 nan 0.000 0.447 260 A N -0.486 122.039 122.820 -0.491 0.000 1.873 260 A HA -0.253 4.158 4.320 0.151 0.000 0.215 260 A C 2.290 179.572 177.584 -0.503 0.000 1.186 260 A CA 1.866 53.596 52.037 -0.512 0.000 0.616 260 A CB -0.570 17.962 19.000 -0.779 0.000 0.823 260 A HN 0.622 nan 8.150 nan 0.000 0.442 261 E N -0.323 119.467 120.200 -0.683 0.000 2.070 261 E HA -0.270 4.171 4.350 0.151 0.000 0.197 261 E C 2.286 178.727 176.600 -0.264 0.000 1.004 261 E CA 1.416 57.506 56.400 -0.517 0.000 0.805 261 E CB -0.180 29.206 29.700 -0.524 0.000 0.744 261 E HN 0.550 nan 8.360 nan 0.000 0.451 262 R N 0.156 120.525 120.500 -0.218 0.000 2.091 262 R HA -0.150 4.280 4.340 0.151 0.000 0.238 262 R C 2.651 178.890 176.300 -0.103 0.000 1.136 262 R CA 1.718 57.742 56.100 -0.128 0.000 0.959 262 R CB -0.308 29.930 30.300 -0.104 0.000 0.856 262 R HN 0.267 nan 8.270 nan 0.000 0.437 263 S N -0.406 115.225 115.700 -0.114 0.000 2.423 263 S HA -0.087 4.474 4.470 0.151 0.000 0.231 263 S C 1.869 176.438 174.600 -0.052 0.000 1.014 263 S CA 1.257 59.413 58.200 -0.073 0.000 0.965 263 S CB -0.120 63.043 63.200 -0.063 0.000 0.785 263 S HN 0.283 nan 8.310 nan 0.000 0.495 264 V N -2.433 117.444 119.914 -0.062 0.000 3.431 264 V HA 0.361 4.572 4.120 0.151 0.000 0.253 264 V C 2.488 178.568 176.094 -0.025 0.000 1.184 264 V CA 0.190 62.474 62.300 -0.026 0.000 1.104 264 V CB -0.854 30.970 31.823 0.002 0.000 0.799 264 V HN 0.242 nan 8.190 nan 0.000 0.462 265 R N 1.289 121.759 120.500 -0.050 0.000 2.165 265 R HA -0.186 4.245 4.340 0.151 0.000 0.254 265 R C 0.794 177.086 176.300 -0.015 0.000 1.153 265 R CA 2.376 58.455 56.100 -0.035 0.000 0.971 265 R CB -0.481 29.792 30.300 -0.046 0.000 0.878 265 R HN 0.732 nan 8.270 nan 0.000 0.449 266 D N 0.000 120.390 120.400 -0.017 0.000 6.856 266 D HA 0.000 4.730 4.640 0.151 0.000 0.175 266 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 266 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 266 D HN 0.000 nan 8.370 nan 0.000 0.683