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 1yau_1_G DATA FIRST_RESID 12 DATA SEQUENCE ITVFSPDGRL FQVEYAREAV KKGSTALGMK FANGVLLISD KKVRSRLIEQ DATA SEQUENCE NSIEKIQLID DYVAAVTSGL VADARVLVDF ARISAQQEKV TYGSLVNIEN DATA SEQUENCE LVKRVADQMQ QYTQYGGVRP YGVSLIFAGI DQIGPRLFDC DPAGTINEYK DATA SEQUENCE ATAIGSGKDA VVSFLEREYK ENLPEKEAVT LGIKALKSSL EEGEELKAPE DATA SEQUENCE IASITVGNKY RIYDQEEVKK FL 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.052 176.117 -0.109 0.000 1.063 12 I CA 0.000 61.260 61.300 -0.066 0.000 1.566 12 I CB 0.000 37.974 38.000 -0.044 0.000 1.214 13 T N -0.242 114.241 114.554 -0.118 0.000 3.308 13 T HA 0.684 5.034 4.350 0.000 0.000 0.270 13 T C -0.172 174.409 174.700 -0.199 0.000 0.992 13 T CA -0.265 61.732 62.100 -0.172 0.000 0.931 13 T CB -0.255 68.529 68.868 -0.141 0.000 1.142 13 T HN 0.094 nan 8.240 nan 0.000 0.525 14 V N 1.952 121.756 119.914 -0.183 0.000 2.459 14 V HA 0.522 4.642 4.120 0.000 0.000 0.295 14 V C -0.576 175.413 176.094 -0.175 0.000 1.029 14 V CA -1.162 61.064 62.300 -0.123 0.000 0.874 14 V CB 1.168 32.975 31.823 -0.026 0.000 0.985 14 V HN 0.535 nan 8.190 nan 0.000 0.438 15 F N 3.701 123.642 119.950 -0.015 0.000 2.495 15 F HA 0.258 4.785 4.527 -0.000 0.000 0.365 15 F C 1.258 177.077 175.800 0.031 0.000 1.090 15 F CA 0.305 58.299 58.000 -0.011 0.000 1.235 15 F CB 0.921 39.909 39.000 -0.020 0.000 1.119 15 F HN 0.601 nan 8.300 nan 0.000 0.562 16 S N 3.693 119.544 115.700 0.252 0.000 2.608 16 S HA 0.256 4.726 4.470 0.000 0.000 0.261 16 S C -1.779 172.938 174.600 0.195 0.000 1.314 16 S CA -1.068 57.282 58.200 0.250 0.000 0.992 16 S CB 1.019 64.456 63.200 0.396 0.000 0.935 16 S HN 0.405 nan 8.310 nan 0.000 0.564 17 P HA -0.053 nan 4.420 nan 0.000 0.217 17 P C 0.309 177.654 177.300 0.075 0.000 1.148 17 P CA 1.170 64.323 63.100 0.089 0.000 0.828 17 P CB -0.093 31.650 31.700 0.072 0.000 0.783 18 D N -1.931 118.531 120.400 0.104 0.000 2.349 18 D HA 0.141 4.781 4.640 0.000 0.000 0.224 18 D C 1.400 177.737 176.300 0.062 0.000 1.029 18 D CA 0.948 54.991 54.000 0.073 0.000 0.879 18 D CB -0.602 40.250 40.800 0.087 0.000 0.906 18 D HN 0.140 nan 8.370 nan 0.000 0.528 19 G N 0.947 109.812 108.800 0.109 0.000 2.132 19 G HA2 -0.311 3.649 3.960 0.000 0.000 0.228 19 G HA3 -0.311 3.649 3.960 0.000 0.000 0.228 19 G C 0.249 175.312 174.900 0.272 0.000 1.000 19 G CA -0.382 44.824 45.100 0.177 0.000 0.693 19 G HN 0.293 nan 8.290 nan 0.000 0.515 20 R N -0.858 119.693 120.500 0.086 0.000 2.536 20 R HA 0.695 5.035 4.340 0.000 0.000 0.279 20 R C 0.313 176.442 176.300 -0.284 0.000 1.001 20 R CA -0.718 55.258 56.100 -0.207 0.000 1.027 20 R CB 0.965 30.899 30.300 -0.609 0.000 1.096 20 R HN 0.171 nan 8.270 nan 0.000 0.502 21 L N 3.456 124.435 121.223 -0.406 0.000 2.360 21 L HA 0.240 4.580 4.340 0.000 0.000 0.265 21 L C 0.280 176.901 176.870 -0.416 0.000 1.066 21 L CA -0.276 54.329 54.840 -0.392 0.000 0.929 21 L CB 0.413 42.250 42.059 -0.370 0.000 1.306 21 L HN 0.688 nan 8.230 nan 0.000 0.434 22 F N 0.192 119.959 119.950 -0.305 0.000 2.216 22 F HA -0.185 4.342 4.527 0.000 0.000 0.300 22 F C 2.444 177.733 175.800 -0.851 0.000 1.085 22 F CA 1.123 58.783 58.000 -0.567 0.000 1.326 22 F CB -0.015 38.631 39.000 -0.589 0.000 1.027 22 F HN 0.538 nan 8.300 nan 0.000 0.497 23 Q N -0.040 119.540 119.800 -0.367 0.000 2.124 23 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 23 Q C 2.588 178.510 176.000 -0.128 0.000 0.977 23 Q CA 1.258 56.925 55.803 -0.226 0.000 0.850 23 Q CB -0.681 27.998 28.738 -0.099 0.000 0.901 23 Q HN 0.317 nan 8.270 nan 0.000 0.429 24 V N 1.024 120.847 119.914 -0.151 0.000 2.323 24 V HA -0.213 3.907 4.120 0.000 0.000 0.244 24 V C 2.100 178.167 176.094 -0.047 0.000 1.041 24 V CA 1.662 63.913 62.300 -0.081 0.000 1.025 24 V CB -0.463 31.299 31.823 -0.102 0.000 0.656 24 V HN 0.356 nan 8.190 nan 0.000 0.451 25 E N -0.663 119.473 120.200 -0.106 0.000 2.077 25 E HA -0.223 4.127 4.350 0.000 0.000 0.193 25 E C 2.132 178.848 176.600 0.194 0.000 0.989 25 E CA 1.738 58.137 56.400 -0.002 0.000 0.800 25 E CB -0.269 29.392 29.700 -0.065 0.000 0.746 25 E HN 0.754 nan 8.360 nan 0.000 0.452 26 Y N 0.076 120.426 120.300 0.082 0.000 2.352 26 Y HA -0.126 4.424 4.550 0.000 0.000 0.292 26 Y C 2.482 178.410 175.900 0.047 0.000 1.136 26 Y CA -0.084 58.059 58.100 0.072 0.000 1.227 26 Y CB -0.051 38.455 38.460 0.076 0.000 0.991 26 Y HN 0.100 nan 8.280 nan 0.000 0.545 27 A N 0.769 123.696 122.820 0.179 0.000 1.968 27 A HA -0.125 4.195 4.320 0.000 0.000 0.217 27 A C 2.143 179.785 177.584 0.096 0.000 1.169 27 A CA 0.728 52.835 52.037 0.116 0.000 0.638 27 A CB -0.405 18.646 19.000 0.084 0.000 0.812 27 A HN 0.340 nan 8.150 nan 0.000 0.446 28 R N -0.227 120.329 120.500 0.092 0.000 2.127 28 R HA -0.126 4.214 4.340 0.000 0.000 0.238 28 R C 1.797 178.142 176.300 0.074 0.000 1.134 28 R CA 1.309 57.454 56.100 0.074 0.000 0.975 28 R CB -0.261 30.079 30.300 0.067 0.000 0.865 28 R HN 0.486 nan 8.270 nan 0.000 0.447 29 E N 0.672 120.930 120.200 0.098 0.000 2.077 29 E HA -0.141 4.209 4.350 0.000 0.000 0.193 29 E C 1.994 178.623 176.600 0.048 0.000 0.989 29 E CA 1.348 57.792 56.400 0.072 0.000 0.800 29 E CB -0.229 29.516 29.700 0.075 0.000 0.746 29 E HN 0.324 nan 8.360 nan 0.000 0.452 30 A N 0.955 123.808 122.820 0.055 0.000 1.933 30 A HA -0.130 4.190 4.320 0.000 0.000 0.218 30 A C 2.602 180.205 177.584 0.031 0.000 1.175 30 A CA 1.352 53.413 52.037 0.039 0.000 0.628 30 A CB -0.601 18.426 19.000 0.046 0.000 0.814 30 A HN 0.138 nan 8.150 nan 0.000 0.444 31 V N 0.116 120.051 119.914 0.036 0.000 2.407 31 V HA -0.283 3.837 4.120 0.000 0.000 0.248 31 V C 2.356 178.457 176.094 0.013 0.000 1.055 31 V CA 2.349 64.663 62.300 0.023 0.000 1.049 31 V CB -0.687 31.152 31.823 0.027 0.000 0.662 31 V HN 0.554 nan 8.190 nan 0.000 0.455 32 K N 0.049 120.460 120.400 0.019 0.000 2.280 32 K HA -0.146 4.174 4.320 0.000 0.000 0.202 32 K C 1.976 178.579 176.600 0.005 0.000 1.047 32 K CA 1.096 57.390 56.287 0.012 0.000 0.942 32 K CB -0.144 32.368 32.500 0.019 0.000 0.739 32 K HN 0.470 nan 8.250 nan 0.000 0.457 33 K N 0.339 120.742 120.400 0.006 0.000 2.459 33 K HA 0.024 4.344 4.320 0.000 0.000 0.193 33 K C 1.020 177.617 176.600 -0.005 0.000 1.030 33 K CA 0.181 56.468 56.287 0.000 0.000 1.026 33 K CB 0.366 32.867 32.500 0.002 0.000 0.809 33 K HN 0.105 nan 8.250 nan 0.000 0.504 34 G N 0.535 109.331 108.800 -0.007 0.000 2.562 34 G HA2 0.126 4.086 3.960 0.000 0.000 0.275 34 G HA3 0.126 4.086 3.960 0.000 0.000 0.275 34 G C -0.413 174.474 174.900 -0.021 0.000 1.196 34 G CA -0.574 44.517 45.100 -0.014 0.000 0.908 34 G HN -0.010 nan 8.290 nan 0.000 0.524 35 S N -0.642 115.042 115.700 -0.027 0.000 2.572 35 S HA 0.255 4.725 4.470 0.000 0.000 0.279 35 S C 0.772 175.347 174.600 -0.042 0.000 1.341 35 S CA -0.130 58.050 58.200 -0.033 0.000 1.043 35 S CB 0.568 63.746 63.200 -0.036 0.000 0.887 35 S HN 0.621 nan 8.310 nan 0.000 0.516 36 T N 3.125 117.652 114.554 -0.045 0.000 2.901 36 T HA 0.525 4.875 4.350 0.000 0.000 0.301 36 T C 0.107 174.769 174.700 -0.064 0.000 1.012 36 T CA -0.275 61.794 62.100 -0.053 0.000 1.135 36 T CB 0.700 69.537 68.868 -0.053 0.000 0.936 36 T HN 0.711 nan 8.240 nan 0.000 0.539 37 A N 2.755 125.532 122.820 -0.071 0.000 2.515 37 A HA 0.893 5.213 4.320 0.000 0.000 0.296 37 A C -1.217 176.314 177.584 -0.088 0.000 1.094 37 A CA -0.984 51.005 52.037 -0.081 0.000 0.718 37 A CB 1.267 20.215 19.000 -0.087 0.000 1.307 37 A HN 0.852 nan 8.150 nan 0.000 0.408 38 L N -1.739 119.430 121.223 -0.089 0.000 2.479 38 L HA 1.053 5.393 4.340 0.000 0.000 0.255 38 L C -0.185 176.638 176.870 -0.078 0.000 1.026 38 L CA -0.228 54.556 54.840 -0.093 0.000 0.842 38 L CB 1.628 43.639 42.059 -0.080 0.000 1.444 38 L HN 1.263 nan 8.230 nan 0.000 0.409 39 G N 0.943 109.696 108.800 -0.079 0.000 2.659 39 G HA2 0.756 4.716 3.960 0.000 0.000 0.296 39 G HA3 0.756 4.716 3.960 0.000 0.000 0.296 39 G C -1.440 173.441 174.900 -0.032 0.000 1.369 39 G CA -0.556 44.523 45.100 -0.035 0.000 0.937 39 G HN 1.163 nan 8.290 nan 0.000 0.485 40 M N 0.043 119.668 119.600 0.041 0.000 2.421 40 M HA 0.668 5.148 4.480 0.000 0.000 0.287 40 M C -1.540 174.856 176.300 0.160 0.000 1.183 40 M CA -0.940 54.401 55.300 0.069 0.000 0.916 40 M CB 2.442 35.127 32.600 0.142 0.000 1.701 40 M HN 0.273 nan 8.290 nan 0.000 0.470 41 K N 2.440 122.913 120.400 0.120 0.000 2.185 41 K HA 0.722 5.042 4.320 0.000 0.000 0.271 41 K C -1.113 175.644 176.600 0.262 0.000 1.013 41 K CA -0.147 56.184 56.287 0.073 0.000 0.943 41 K CB 0.914 33.424 32.500 0.017 0.000 0.998 41 K HN 0.578 nan 8.250 nan 0.000 0.468 42 F N -1.185 118.832 119.950 0.111 0.000 2.754 42 F HA 0.617 5.144 4.527 0.000 0.000 0.320 42 F C -0.913 174.915 175.800 0.047 0.000 1.156 42 F CA -1.833 56.215 58.000 0.081 0.000 0.950 42 F CB 0.361 39.403 39.000 0.069 0.000 1.388 42 F HN 0.444 nan 8.300 nan 0.000 0.485 43 A N 2.008 125.039 122.820 0.352 0.000 2.558 43 A HA 0.063 4.383 4.320 0.000 0.000 0.262 43 A C 0.736 178.362 177.584 0.070 0.000 1.049 43 A CA 0.996 53.142 52.037 0.183 0.000 0.804 43 A CB -1.621 17.502 19.000 0.204 0.000 0.957 43 A HN 0.946 nan 8.150 nan 0.000 0.520 44 N N 0.384 119.046 118.700 -0.063 0.000 2.725 44 N HA -0.203 4.537 4.740 0.000 0.000 0.249 44 N C 0.413 175.745 175.510 -0.297 0.000 1.103 44 N CA 1.015 53.997 53.050 -0.113 0.000 0.707 44 N CB -0.767 37.713 38.487 -0.012 0.000 1.043 44 N HN 1.297 nan 8.380 nan 0.000 0.553 45 G N -1.283 107.104 108.800 -0.689 0.000 2.548 45 G HA2 0.620 4.580 3.960 0.000 0.000 0.301 45 G HA3 0.620 4.580 3.960 0.000 0.000 0.301 45 G C -1.715 172.453 174.900 -1.220 0.000 1.349 45 G CA -0.047 44.370 45.100 -1.138 0.000 0.792 45 G HN 0.291 nan 8.290 nan 0.000 0.481 46 V N -0.248 119.178 119.914 -0.812 0.000 3.000 46 V HA 0.737 4.857 4.120 0.000 0.000 0.300 46 V C -1.567 174.611 176.094 0.139 0.000 1.251 46 V CA -0.548 61.604 62.300 -0.247 0.000 0.972 46 V CB 1.854 33.604 31.823 -0.122 0.000 1.065 46 V HN 1.483 nan 8.190 nan 0.000 0.431 47 L N 4.643 126.024 121.223 0.263 0.000 2.327 47 L HA 0.897 5.237 4.340 0.000 0.000 0.258 47 L C -1.472 175.465 176.870 0.112 0.000 1.024 47 L CA -0.733 54.242 54.840 0.226 0.000 0.825 47 L CB 2.039 44.214 42.059 0.193 0.000 1.386 47 L HN 0.534 nan 8.230 nan 0.000 0.417 48 L N 1.876 123.131 121.223 0.053 0.000 2.401 48 L HA 0.682 5.022 4.340 0.000 0.000 0.266 48 L C -1.012 175.802 176.870 -0.094 0.000 0.991 48 L CA -0.451 54.379 54.840 -0.017 0.000 0.818 48 L CB 2.304 44.353 42.059 -0.018 0.000 1.321 48 L HN 0.592 nan 8.230 nan 0.000 0.413 49 I N 1.440 121.948 120.570 -0.104 0.000 2.533 49 I HA 0.365 4.535 4.170 0.000 0.000 0.290 49 I C -0.604 175.450 176.117 -0.106 0.000 1.056 49 I CA -0.284 60.937 61.300 -0.132 0.000 1.057 49 I CB 2.310 40.225 38.000 -0.141 0.000 1.240 49 I HN 0.463 nan 8.210 nan 0.000 0.423 50 S N 4.015 119.654 115.700 -0.101 0.000 2.659 50 S HA 0.270 4.740 4.470 0.000 0.000 0.312 50 S C -0.923 173.634 174.600 -0.073 0.000 1.114 50 S CA -0.642 57.507 58.200 -0.085 0.000 1.063 50 S CB 1.003 64.152 63.200 -0.085 0.000 0.996 50 S HN 0.609 nan 8.310 nan 0.000 0.478 51 D N 3.862 124.222 120.400 -0.066 0.000 2.412 51 D HA 0.143 4.783 4.640 0.000 0.000 0.257 51 D C 1.216 177.488 176.300 -0.045 0.000 1.217 51 D CA 0.312 54.279 54.000 -0.054 0.000 0.897 51 D CB 0.810 41.580 40.800 -0.051 0.000 1.132 51 D HN 0.400 nan 8.370 nan 0.000 0.493 52 K N 2.680 123.057 120.400 -0.039 0.000 2.002 52 K HA -0.124 4.196 4.320 0.000 0.000 0.209 52 K C 0.355 176.939 176.600 -0.027 0.000 1.048 52 K CA 0.700 56.968 56.287 -0.032 0.000 0.930 52 K CB -0.162 32.324 32.500 -0.024 0.000 0.714 52 K HN 0.546 nan 8.250 nan 0.000 0.438 53 K N 0.829 121.215 120.400 -0.024 0.000 3.689 53 K HA -0.148 4.172 4.320 0.000 0.000 0.276 53 K C -0.219 176.371 176.600 -0.017 0.000 0.932 53 K CA 0.148 56.422 56.287 -0.020 0.000 0.758 53 K CB -1.392 31.095 32.500 -0.022 0.000 1.500 53 K HN 0.128 nan 8.250 nan 0.000 0.448 54 V N -1.041 118.865 119.914 -0.014 0.000 3.262 54 V HA 0.776 4.896 4.120 0.000 0.000 0.313 54 V C 0.197 176.285 176.094 -0.009 0.000 1.070 54 V CA -0.427 61.866 62.300 -0.011 0.000 1.049 54 V CB 1.728 33.545 31.823 -0.010 0.000 1.157 54 V HN 0.579 nan 8.190 nan 0.000 0.454 55 R N 0.128 120.624 120.500 -0.007 0.000 2.868 55 R HA 0.581 4.921 4.340 0.000 0.000 0.262 55 R C -0.835 175.462 176.300 -0.005 0.000 1.163 55 R CA 0.248 56.345 56.100 -0.006 0.000 1.105 55 R CB 0.409 30.705 30.300 -0.007 0.000 1.270 55 R HN 1.886 nan 8.270 nan 0.000 0.437 56 S N 1.878 117.575 115.700 -0.004 0.000 2.822 56 S HA -0.067 4.403 4.470 0.000 0.000 0.855 56 S C 0.564 175.162 174.600 -0.003 0.000 0.714 56 S CA 0.057 58.255 58.200 -0.003 0.000 1.577 56 S CB -0.097 63.101 63.200 -0.003 0.000 1.118 56 S HN 1.009 nan 8.310 nan 0.000 0.559 57 R N 4.335 124.834 120.500 -0.002 0.000 2.377 57 R HA 0.038 4.378 4.340 0.000 0.000 0.207 57 R C 1.487 177.786 176.300 -0.001 0.000 1.075 57 R CA 1.443 57.542 56.100 -0.001 0.000 1.035 57 R CB -0.410 29.890 30.300 -0.001 0.000 0.857 57 R HN 0.633 nan 8.270 nan 0.000 0.475 58 L N 0.762 121.984 121.223 -0.002 0.000 2.446 58 L HA 0.175 4.515 4.340 0.000 0.000 0.219 58 L C 0.527 177.396 176.870 -0.002 0.000 1.116 58 L CA -0.178 54.661 54.840 -0.002 0.000 0.844 58 L CB -0.054 42.004 42.059 -0.002 0.000 0.970 58 L HN 0.129 nan 8.230 nan 0.000 0.457 59 I N 0.748 121.316 120.570 -0.003 0.000 2.496 59 I HA 0.018 4.188 4.170 0.000 0.000 0.285 59 I C 0.748 176.864 176.117 -0.003 0.000 1.080 59 I CA -0.123 61.175 61.300 -0.003 0.000 1.404 59 I CB 0.231 38.229 38.000 -0.004 0.000 1.403 59 I HN 0.044 nan 8.210 nan 0.000 0.539 60 E N 5.685 125.883 120.200 -0.003 0.000 2.168 60 E HA -0.026 4.324 4.350 0.000 0.000 0.254 60 E C 0.278 176.876 176.600 -0.003 0.000 1.228 60 E CA -0.102 56.297 56.400 -0.002 0.000 0.956 60 E CB 0.092 29.791 29.700 -0.002 0.000 1.031 60 E HN 0.516 nan 8.360 nan 0.000 0.441 61 Q N 1.895 121.694 119.800 -0.003 0.000 2.421 61 Q HA 0.019 4.359 4.340 0.000 0.000 0.255 61 Q C -0.425 175.573 176.000 -0.002 0.000 1.013 61 Q CA 0.023 55.824 55.803 -0.003 0.000 0.895 61 Q CB 0.235 28.972 28.738 -0.001 0.000 1.271 61 Q HN 0.398 nan 8.270 nan 0.000 0.460 62 N N 0.307 119.005 118.700 -0.003 0.000 2.726 62 N HA -0.235 4.505 4.740 0.000 0.000 0.253 62 N C -0.877 174.630 175.510 -0.005 0.000 1.059 62 N CA 0.658 53.706 53.050 -0.003 0.000 0.701 62 N CB -1.129 37.360 38.487 0.003 0.000 0.899 62 N HN 0.676 nan 8.380 nan 0.000 0.548 63 S N -0.668 115.027 115.700 -0.008 0.000 3.984 63 S HA 0.295 4.765 4.470 0.000 0.000 0.221 63 S C 0.356 174.948 174.600 -0.014 0.000 1.149 63 S CA -0.276 57.918 58.200 -0.009 0.000 0.950 63 S CB 0.611 63.807 63.200 -0.007 0.000 1.216 63 S HN 0.238 nan 8.310 nan 0.000 0.547 64 I N 4.169 124.729 120.570 -0.015 0.000 3.838 64 I HA 0.255 4.425 4.170 0.000 0.000 0.320 64 I C -0.163 175.938 176.117 -0.027 0.000 1.429 64 I CA 0.153 61.442 61.300 -0.019 0.000 1.223 64 I CB -1.747 36.244 38.000 -0.015 0.000 1.147 64 I HN 0.419 nan 8.210 nan 0.000 0.410 65 E N 1.986 122.168 120.200 -0.030 0.000 3.326 65 E HA -0.199 4.151 4.350 0.000 0.000 0.285 65 E C 0.847 177.415 176.600 -0.053 0.000 0.864 65 E CA 0.516 56.892 56.400 -0.040 0.000 0.984 65 E CB 0.892 30.566 29.700 -0.043 0.000 0.952 65 E HN 0.408 nan 8.360 nan 0.000 0.525 66 K N 1.683 122.048 120.400 -0.059 0.000 2.167 66 K HA 0.052 4.372 4.320 0.000 0.000 0.203 66 K C 0.936 177.478 176.600 -0.096 0.000 1.052 66 K CA 0.578 56.821 56.287 -0.072 0.000 0.956 66 K CB 0.154 32.613 32.500 -0.068 0.000 0.735 66 K HN 0.464 nan 8.250 nan 0.000 0.451 67 I N 2.795 123.305 120.570 -0.100 0.000 2.352 67 I HA 0.023 4.193 4.170 0.000 0.000 0.290 67 I C -0.144 175.892 176.117 -0.136 0.000 1.036 67 I CA -0.114 61.108 61.300 -0.130 0.000 1.336 67 I CB 0.878 38.801 38.000 -0.130 0.000 1.407 67 I HN 0.048 nan 8.210 nan 0.000 0.497 68 Q N 7.113 126.818 119.800 -0.159 0.000 2.330 68 Q HA 0.496 4.836 4.340 0.000 0.000 0.269 68 Q C -0.722 175.176 176.000 -0.170 0.000 1.022 68 Q CA -0.847 54.872 55.803 -0.140 0.000 0.796 68 Q CB 3.048 31.721 28.738 -0.109 0.000 1.271 68 Q HN 0.594 nan 8.270 nan 0.000 0.450 69 L N 3.284 124.410 121.223 -0.162 0.000 2.410 69 L HA 0.077 4.417 4.340 0.000 0.000 0.273 69 L C 1.197 178.024 176.870 -0.072 0.000 1.152 69 L CA -0.199 54.544 54.840 -0.163 0.000 0.855 69 L CB 0.357 42.332 42.059 -0.139 0.000 1.129 69 L HN 0.563 nan 8.230 nan 0.000 0.463 70 I N 0.962 121.518 120.570 -0.024 0.000 2.556 70 I HA 0.028 4.198 4.170 0.000 0.000 0.251 70 I C 0.744 176.884 176.117 0.038 0.000 1.105 70 I CA 1.001 62.326 61.300 0.042 0.000 1.436 70 I CB -0.769 37.313 38.000 0.137 0.000 1.139 70 I HN 0.692 nan 8.210 nan 0.000 0.438 71 D N -1.266 119.165 120.400 0.051 0.000 2.867 71 D HA 0.097 4.737 4.640 0.000 0.000 0.308 71 D C 0.305 176.598 176.300 -0.012 0.000 1.202 71 D CA -0.415 53.605 54.000 0.033 0.000 1.035 71 D CB 0.245 41.096 40.800 0.084 0.000 1.427 71 D HN -0.276 nan 8.370 nan 0.000 0.570 72 D N -1.479 118.843 120.400 -0.129 0.000 2.310 72 D HA -0.060 4.580 4.640 0.000 0.000 0.212 72 D C 0.582 176.653 176.300 -0.381 0.000 0.965 72 D CA 1.148 54.950 54.000 -0.329 0.000 0.879 72 D CB -0.046 40.378 40.800 -0.626 0.000 0.921 72 D HN 0.396 nan 8.370 nan 0.000 0.510 73 Y N -0.897 119.529 120.300 0.210 0.000 2.481 73 Y HA 0.252 4.802 4.550 0.000 0.000 0.247 73 Y C 0.184 176.275 175.900 0.319 0.000 1.151 73 Y CA -0.309 57.923 58.100 0.219 0.000 1.238 73 Y CB 1.238 39.765 38.460 0.111 0.000 1.179 73 Y HN -0.314 nan 8.280 nan 0.000 0.524 74 V N 0.415 120.570 119.914 0.402 0.000 2.668 74 V HA 0.825 4.945 4.120 0.000 0.000 0.304 74 V C -0.516 175.658 176.094 0.134 0.000 1.071 74 V CA -1.178 61.327 62.300 0.342 0.000 0.894 74 V CB 1.375 33.359 31.823 0.269 0.000 1.008 74 V HN 0.080 nan 8.190 nan 0.000 0.425 75 A N 3.225 126.078 122.820 0.055 0.000 2.423 75 A HA 1.066 5.386 4.320 0.000 0.000 0.304 75 A C -0.399 177.132 177.584 -0.089 0.000 1.104 75 A CA -0.234 51.686 52.037 -0.195 0.000 0.757 75 A CB 2.033 20.639 19.000 -0.656 0.000 1.313 75 A HN 1.628 nan 8.150 nan 0.000 0.423 76 A N -0.144 122.546 122.820 -0.217 0.000 2.413 76 A HA 0.819 5.139 4.320 0.000 0.000 0.307 76 A C -1.120 176.284 177.584 -0.300 0.000 1.087 76 A CA -0.604 51.188 52.037 -0.408 0.000 0.750 76 A CB 1.593 20.160 19.000 -0.723 0.000 1.296 76 A HN 2.012 nan 8.150 nan 0.000 0.423 77 V N 0.896 120.632 119.914 -0.296 0.000 2.876 77 V HA 0.855 4.975 4.120 0.000 0.000 0.312 77 V C -0.080 175.888 176.094 -0.210 0.000 1.085 77 V CA 0.450 62.627 62.300 -0.206 0.000 0.945 77 V CB 2.418 34.152 31.823 -0.148 0.000 1.017 77 V HN 1.553 nan 8.190 nan 0.000 0.428 78 T N 1.950 116.411 114.554 -0.156 0.000 2.907 78 T HA 0.813 5.163 4.350 0.000 0.000 0.290 78 T C -0.574 174.076 174.700 -0.084 0.000 1.066 78 T CA -0.625 61.398 62.100 -0.128 0.000 1.012 78 T CB 1.804 70.602 68.868 -0.117 0.000 1.184 78 T HN 1.028 nan 8.240 nan 0.000 0.522 79 S N -0.725 114.940 115.700 -0.059 0.000 2.533 79 S HA 0.789 5.259 4.470 0.000 0.000 0.271 79 S C 0.012 174.603 174.600 -0.016 0.000 1.143 79 S CA 0.635 58.813 58.200 -0.037 0.000 0.891 79 S CB 0.839 64.017 63.200 -0.037 0.000 1.105 79 S HN 2.224 nan 8.310 nan 0.000 0.468 80 G N 2.619 111.415 108.800 -0.006 0.000 2.341 80 G HA2 -0.032 3.928 3.960 0.000 0.000 0.196 80 G HA3 -0.032 3.928 3.960 0.000 0.000 0.196 80 G C -1.371 173.536 174.900 0.013 0.000 1.231 80 G CA -0.568 44.538 45.100 0.010 0.000 1.155 80 G HN 0.983 nan 8.290 nan 0.000 0.529 81 L N 1.303 122.543 121.223 0.028 0.000 2.462 81 L HA 0.200 4.540 4.340 0.000 0.000 0.272 81 L C 1.979 178.864 176.870 0.026 0.000 1.166 81 L CA -0.416 54.442 54.840 0.030 0.000 0.880 81 L CB 1.030 43.115 42.059 0.043 0.000 1.142 81 L HN 0.427 nan 8.230 nan 0.000 0.473 82 V N 3.244 123.167 119.914 0.016 0.000 2.407 82 V HA -0.190 3.930 4.120 0.000 0.000 0.245 82 V C 2.242 178.346 176.094 0.015 0.000 1.041 82 V CA 1.847 64.151 62.300 0.007 0.000 1.040 82 V CB -0.365 31.458 31.823 -0.000 0.000 0.671 82 V HN 1.010 nan 8.190 nan 0.000 0.455 83 A N 0.319 123.154 122.820 0.025 0.000 1.858 83 A HA -0.246 4.074 4.320 0.000 0.000 0.216 83 A C 1.946 179.567 177.584 0.061 0.000 1.190 83 A CA 2.068 54.126 52.037 0.035 0.000 0.617 83 A CB -0.750 18.269 19.000 0.031 0.000 0.827 83 A HN 0.507 nan 8.150 nan 0.000 0.443 84 D N 0.247 120.699 120.400 0.086 0.000 2.149 84 D HA -0.140 4.500 4.640 0.000 0.000 0.194 84 D C 2.152 178.518 176.300 0.109 0.000 1.001 84 D CA 1.767 55.872 54.000 0.174 0.000 0.849 84 D CB -0.448 40.492 40.800 0.232 0.000 0.939 84 D HN 0.450 nan 8.370 nan 0.000 0.449 85 A N 0.486 123.333 122.820 0.044 0.000 1.933 85 A HA -0.194 4.126 4.320 0.000 0.000 0.218 85 A C 2.165 179.736 177.584 -0.021 0.000 1.175 85 A CA 1.666 53.695 52.037 -0.014 0.000 0.628 85 A CB -0.506 18.479 19.000 -0.026 0.000 0.814 85 A HN 0.150 nan 8.150 nan 0.000 0.444 86 R N -0.369 120.132 120.500 0.002 0.000 2.081 86 R HA -0.099 4.241 4.340 0.000 0.000 0.235 86 R C 1.939 178.252 176.300 0.021 0.000 1.131 86 R CA 1.780 57.883 56.100 0.005 0.000 0.960 86 R CB -0.442 29.865 30.300 0.013 0.000 0.856 86 R HN 0.290 nan 8.270 nan 0.000 0.436 87 V N 1.521 121.460 119.914 0.042 0.000 2.287 87 V HA -0.267 3.853 4.120 0.000 0.000 0.248 87 V C 2.384 178.500 176.094 0.036 0.000 1.053 87 V CA 1.787 64.127 62.300 0.066 0.000 1.027 87 V CB -0.369 31.529 31.823 0.124 0.000 0.646 87 V HN 0.361 nan 8.190 nan 0.000 0.447 88 L N -0.759 120.421 121.223 -0.072 0.000 2.083 88 L HA -0.144 4.196 4.340 0.000 0.000 0.209 88 L C 2.418 179.321 176.870 0.056 0.000 1.083 88 L CA 1.004 55.770 54.840 -0.124 0.000 0.752 88 L CB -0.565 41.320 42.059 -0.289 0.000 0.899 88 L HN 0.203 nan 8.230 nan 0.000 0.433 89 V N -0.281 119.649 119.914 0.028 0.000 2.379 89 V HA -0.246 3.874 4.120 0.000 0.000 0.245 89 V C 2.103 178.237 176.094 0.067 0.000 1.044 89 V CA 1.746 64.071 62.300 0.042 0.000 1.036 89 V CB -0.450 31.362 31.823 -0.019 0.000 0.664 89 V HN 0.426 nan 8.190 nan 0.000 0.453 90 D N -0.225 120.211 120.400 0.060 0.000 2.104 90 D HA -0.224 4.416 4.640 0.000 0.000 0.194 90 D C 1.901 178.243 176.300 0.069 0.000 0.994 90 D CA 1.549 55.582 54.000 0.055 0.000 0.830 90 D CB -0.444 40.389 40.800 0.055 0.000 0.959 90 D HN 0.456 nan 8.370 nan 0.000 0.452 91 F N 1.751 121.688 119.950 -0.021 0.000 2.095 91 F HA -0.225 4.302 4.527 0.000 0.000 0.298 91 F C 2.302 178.095 175.800 -0.012 0.000 1.104 91 F CA 1.918 59.902 58.000 -0.026 0.000 1.232 91 F CB -0.225 38.737 39.000 -0.063 0.000 0.987 91 F HN -0.045 nan 8.300 nan 0.000 0.475 92 A N 0.537 123.474 122.820 0.196 0.000 1.940 92 A HA -0.232 4.088 4.320 0.000 0.000 0.219 92 A C 2.285 179.867 177.584 -0.003 0.000 1.176 92 A CA 1.950 54.061 52.037 0.123 0.000 0.631 92 A CB -0.779 18.404 19.000 0.305 0.000 0.814 92 A HN 0.504 nan 8.150 nan 0.000 0.446 93 R N -0.793 119.707 120.500 -0.001 0.000 2.073 93 R HA -0.028 4.312 4.340 0.000 0.000 0.234 93 R C 2.014 178.270 176.300 -0.073 0.000 1.134 93 R CA 1.646 57.733 56.100 -0.021 0.000 0.952 93 R CB -0.441 29.854 30.300 -0.008 0.000 0.850 93 R HN 0.582 nan 8.270 nan 0.000 0.433 94 I N -0.164 120.327 120.570 -0.133 0.000 2.252 94 I HA -0.256 3.914 4.170 0.000 0.000 0.245 94 I C 2.558 178.542 176.117 -0.222 0.000 1.102 94 I CA 1.052 62.252 61.300 -0.167 0.000 1.385 94 I CB -0.269 37.619 38.000 -0.188 0.000 1.064 94 I HN 0.136 nan 8.210 nan 0.000 0.414 95 S N 0.471 115.956 115.700 -0.357 0.000 2.382 95 S HA -0.192 4.278 4.470 0.000 0.000 0.228 95 S C 2.217 176.727 174.600 -0.150 0.000 1.027 95 S CA 1.419 59.421 58.200 -0.330 0.000 0.991 95 S CB -0.223 62.681 63.200 -0.493 0.000 0.823 95 S HN 0.471 nan 8.310 nan 0.000 0.469 96 A N 1.077 123.839 122.820 -0.097 0.000 1.902 96 A HA -0.114 4.206 4.320 0.000 0.000 0.217 96 A C 2.228 179.803 177.584 -0.015 0.000 1.181 96 A CA 1.539 53.558 52.037 -0.030 0.000 0.623 96 A CB -0.706 18.299 19.000 0.009 0.000 0.818 96 A HN 0.526 nan 8.150 nan 0.000 0.443 97 Q N -0.181 119.600 119.800 -0.032 0.000 2.079 97 Q HA -0.186 4.154 4.340 0.000 0.000 0.200 97 Q C 2.178 178.160 176.000 -0.031 0.000 0.974 97 Q CA 1.801 57.591 55.803 -0.021 0.000 0.840 97 Q CB -0.633 28.087 28.738 -0.029 0.000 0.898 97 Q HN 0.834 nan 8.270 nan 0.000 0.430 98 Q N 0.409 120.174 119.800 -0.059 0.000 2.112 98 Q HA -0.220 4.120 4.340 0.000 0.000 0.206 98 Q C 2.006 177.983 176.000 -0.039 0.000 0.987 98 Q CA 1.586 57.352 55.803 -0.063 0.000 0.858 98 Q CB -0.134 28.551 28.738 -0.089 0.000 0.905 98 Q HN 0.484 nan 8.270 nan 0.000 0.420 99 E N 0.987 121.189 120.200 0.004 0.000 2.106 99 E HA -0.175 4.176 4.350 0.000 0.000 0.192 99 E C 1.588 178.259 176.600 0.119 0.000 0.984 99 E CA 0.908 57.367 56.400 0.099 0.000 0.806 99 E CB 0.211 29.984 29.700 0.121 0.000 0.750 99 E HN 0.209 nan 8.360 nan 0.000 0.458 100 K N -0.114 120.324 120.400 0.064 0.000 2.103 100 K HA -0.059 4.261 4.320 0.000 0.000 0.204 100 K C 2.084 178.699 176.600 0.024 0.000 1.052 100 K CA 1.029 57.353 56.287 0.062 0.000 0.945 100 K CB 0.098 32.630 32.500 0.053 0.000 0.722 100 K HN 0.003 nan 8.250 nan 0.000 0.443 101 V N 1.313 121.220 119.914 -0.013 0.000 2.343 101 V HA -0.255 3.865 4.120 0.000 0.000 0.247 101 V C 2.047 178.085 176.094 -0.092 0.000 1.051 101 V CA 2.104 64.380 62.300 -0.042 0.000 1.036 101 V CB -0.534 31.260 31.823 -0.048 0.000 0.654 101 V HN 0.406 nan 8.190 nan 0.000 0.451 102 T N -0.864 113.588 114.554 -0.169 0.000 2.701 102 T HA -0.146 4.204 4.350 0.000 0.000 0.263 102 T C 1.587 176.023 174.700 -0.440 0.000 1.040 102 T CA 1.949 63.816 62.100 -0.388 0.000 1.147 102 T CB -0.261 68.225 68.868 -0.636 0.000 0.865 102 T HN 0.563 nan 8.240 nan 0.000 0.426 103 Y N -0.213 120.078 120.300 -0.015 0.000 2.442 103 Y HA 0.458 5.008 4.550 0.000 0.000 0.250 103 Y C 2.003 177.896 175.900 -0.011 0.000 1.113 103 Y CA -0.098 57.994 58.100 -0.014 0.000 1.273 103 Y CB 0.314 38.764 38.460 -0.017 0.000 1.138 103 Y HN 0.340 nan 8.280 nan 0.000 0.522 104 G N 0.468 109.334 108.800 0.111 0.000 2.194 104 G HA2 -0.195 3.765 3.960 0.000 0.000 0.236 104 G HA3 -0.195 3.765 3.960 0.000 0.000 0.236 104 G C 0.202 175.144 174.900 0.069 0.000 0.987 104 G CA 0.226 45.368 45.100 0.069 0.000 0.635 104 G HN 0.743 nan 8.290 nan 0.000 0.520 105 S N -1.668 114.088 115.700 0.094 0.000 2.627 105 S HA 0.614 5.084 4.470 0.000 0.000 0.268 105 S C -1.270 173.365 174.600 0.058 0.000 1.130 105 S CA -0.288 57.946 58.200 0.057 0.000 0.819 105 S CB 1.666 64.876 63.200 0.015 0.000 1.100 105 S HN 1.359 nan 8.310 nan 0.000 0.465 106 L N 2.851 124.089 121.223 0.025 0.000 2.301 106 L HA 0.562 4.902 4.340 0.000 0.000 0.278 106 L C 0.278 177.129 176.870 -0.033 0.000 1.022 106 L CA -0.569 54.276 54.840 0.009 0.000 0.854 106 L CB 1.001 43.082 42.059 0.036 0.000 1.226 106 L HN 0.767 nan 8.230 nan 0.000 0.429 107 V N 3.455 123.329 119.914 -0.066 0.000 2.346 107 V HA -0.017 4.103 4.120 0.000 0.000 0.244 107 V C 0.766 176.824 176.094 -0.059 0.000 1.037 107 V CA 1.119 63.373 62.300 -0.077 0.000 1.029 107 V CB -0.338 31.419 31.823 -0.110 0.000 0.663 107 V HN 0.773 nan 8.190 nan 0.000 0.454 108 N N -0.508 118.154 118.700 -0.064 0.000 2.540 108 N HA 0.302 5.042 4.740 0.000 0.000 0.275 108 N C 0.363 175.844 175.510 -0.048 0.000 1.053 108 N CA -0.251 52.776 53.050 -0.039 0.000 0.876 108 N CB 1.411 39.868 38.487 -0.051 0.000 1.284 108 N HN 0.135 nan 8.380 nan 0.000 0.518 109 I N 1.675 122.244 120.570 -0.001 0.000 2.381 109 I HA -0.268 3.902 4.170 0.000 0.000 0.255 109 I C 2.123 178.107 176.117 -0.220 0.000 1.140 109 I CA 1.106 62.389 61.300 -0.028 0.000 1.404 109 I CB 0.115 38.187 38.000 0.121 0.000 1.075 109 I HN 0.664 nan 8.210 nan 0.000 0.433 110 E N 1.074 121.124 120.200 -0.249 0.000 2.160 110 E HA -0.261 4.089 4.350 0.000 0.000 0.195 110 E C 1.741 178.089 176.600 -0.420 0.000 0.991 110 E CA 1.737 57.786 56.400 -0.585 0.000 0.810 110 E CB 0.005 29.519 29.700 -0.310 0.000 0.742 110 E HN 0.617 nan 8.360 nan 0.000 0.466 111 N N 0.380 118.933 118.700 -0.245 0.000 2.142 111 N HA -0.157 4.583 4.740 0.000 0.000 0.186 111 N C 1.755 177.150 175.510 -0.192 0.000 1.023 111 N CA 0.922 53.863 53.050 -0.182 0.000 0.852 111 N CB -0.209 38.204 38.487 -0.123 0.000 0.998 111 N HN 0.096 nan 8.380 nan 0.000 0.424 112 L N 0.937 122.032 121.223 -0.213 0.000 2.012 112 L HA -0.130 4.210 4.340 0.000 0.000 0.210 112 L C 1.786 178.440 176.870 -0.360 0.000 1.073 112 L CA 1.511 56.214 54.840 -0.228 0.000 0.748 112 L CB -0.593 41.341 42.059 -0.208 0.000 0.891 112 L HN 0.012 nan 8.230 nan 0.000 0.431 113 V N -0.292 119.284 119.914 -0.563 0.000 2.343 113 V HA -0.316 3.804 4.120 0.000 0.000 0.247 113 V C 2.620 178.482 176.094 -0.387 0.000 1.051 113 V CA 2.132 64.001 62.300 -0.719 0.000 1.036 113 V CB -0.788 30.517 31.823 -0.864 0.000 0.654 113 V HN 0.470 nan 8.190 nan 0.000 0.451 114 K N -0.223 119.994 120.400 -0.304 0.000 2.103 114 K HA -0.168 4.152 4.320 0.000 0.000 0.207 114 K C 2.404 178.950 176.600 -0.090 0.000 1.048 114 K CA 1.453 57.639 56.287 -0.169 0.000 0.930 114 K CB -0.222 32.191 32.500 -0.145 0.000 0.716 114 K HN 0.427 nan 8.250 nan 0.000 0.444 115 R N 0.250 120.712 120.500 -0.063 0.000 2.092 115 R HA -0.076 4.264 4.340 0.000 0.000 0.231 115 R C 2.290 178.663 176.300 0.121 0.000 1.119 115 R CA 1.049 57.187 56.100 0.063 0.000 0.970 115 R CB -0.295 30.064 30.300 0.099 0.000 0.864 115 R HN 0.012 nan 8.270 nan 0.000 0.440 116 V N 1.033 120.981 119.914 0.057 0.000 2.307 116 V HA -0.211 3.909 4.120 0.000 0.000 0.245 116 V C 2.472 178.483 176.094 -0.138 0.000 1.045 116 V CA 1.943 64.233 62.300 -0.018 0.000 1.024 116 V CB -0.706 31.131 31.823 0.023 0.000 0.651 116 V HN 0.380 nan 8.190 nan 0.000 0.449 117 A N -0.036 122.728 122.820 -0.093 0.000 1.908 117 A HA -0.272 4.048 4.320 0.000 0.000 0.218 117 A C 1.977 179.530 177.584 -0.052 0.000 1.181 117 A CA 2.148 54.147 52.037 -0.064 0.000 0.627 117 A CB -0.646 18.325 19.000 -0.048 0.000 0.818 117 A HN 0.549 nan 8.150 nan 0.000 0.445 118 D N -1.026 119.348 120.400 -0.044 0.000 2.117 118 D HA -0.148 4.492 4.640 0.000 0.000 0.197 118 D C 2.069 178.358 176.300 -0.019 0.000 0.987 118 D CA 1.713 55.709 54.000 -0.007 0.000 0.829 118 D CB -0.406 40.403 40.800 0.015 0.000 0.961 118 D HN 0.577 nan 8.370 nan 0.000 0.460 119 Q N 0.132 119.850 119.800 -0.137 0.000 2.135 119 Q HA -0.093 4.247 4.340 0.000 0.000 0.204 119 Q C 2.031 177.951 176.000 -0.134 0.000 0.981 119 Q CA 1.334 56.986 55.803 -0.251 0.000 0.856 119 Q CB -0.160 28.106 28.738 -0.786 0.000 0.902 119 Q HN 0.285 nan 8.270 nan 0.000 0.425 120 M N -0.565 118.956 119.600 -0.132 0.000 2.156 120 M HA -0.143 4.337 4.480 0.000 0.000 0.264 120 M C 2.283 178.671 176.300 0.147 0.000 1.067 120 M CA 1.467 56.785 55.300 0.030 0.000 1.131 120 M CB -0.338 32.242 32.600 -0.034 0.000 1.368 120 M HN 0.248 nan 8.290 nan 0.000 0.416 121 Q N 1.200 121.057 119.800 0.095 0.000 2.061 121 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 121 Q C 1.804 177.912 176.000 0.180 0.000 0.984 121 Q CA 1.956 57.824 55.803 0.109 0.000 0.846 121 Q CB -0.312 28.470 28.738 0.073 0.000 0.902 121 Q HN 0.603 nan 8.270 nan 0.000 0.421 122 Q N -0.856 119.089 119.800 0.241 0.000 2.112 122 Q HA -0.197 4.143 4.340 0.000 0.000 0.206 122 Q C 1.620 177.831 176.000 0.352 0.000 0.987 122 Q CA 1.645 57.647 55.803 0.332 0.000 0.858 122 Q CB -0.198 28.703 28.738 0.271 0.000 0.905 122 Q HN 0.450 nan 8.270 nan 0.000 0.420 123 Y N -0.242 120.113 120.300 0.093 0.000 2.632 123 Y HA -0.067 4.483 4.550 0.000 0.000 0.301 123 Y C 2.139 178.048 175.900 0.015 0.000 1.172 123 Y CA 1.207 59.329 58.100 0.037 0.000 1.328 123 Y CB -0.147 38.291 38.460 -0.037 0.000 1.016 123 Y HN 0.202 nan 8.280 nan 0.000 0.529 124 T N -4.633 110.005 114.554 0.139 0.000 3.054 124 T HA 0.076 4.426 4.350 0.000 0.000 0.255 124 T C 1.430 176.104 174.700 -0.044 0.000 1.035 124 T CA 0.231 62.343 62.100 0.020 0.000 0.941 124 T CB 0.304 69.168 68.868 -0.006 0.000 1.026 124 T HN 0.353 nan 8.240 nan 0.000 0.533 125 Q N -0.670 119.133 119.800 0.005 0.000 2.471 125 Q HA 0.304 4.644 4.340 0.000 0.000 0.241 125 Q C -0.665 175.191 176.000 -0.241 0.000 0.886 125 Q CA -0.196 55.534 55.803 -0.121 0.000 0.953 125 Q CB 0.520 29.183 28.738 -0.125 0.000 1.108 125 Q HN 0.630 nan 8.270 nan 0.000 0.575 126 Y N 0.314 120.557 120.300 -0.095 0.000 2.316 126 Y HA 0.462 5.012 4.550 0.000 0.000 0.331 126 Y C 0.876 176.696 175.900 -0.133 0.000 1.083 126 Y CA -0.363 57.669 58.100 -0.114 0.000 1.206 126 Y CB 1.280 39.651 38.460 -0.150 0.000 1.195 126 Y HN 0.102 nan 8.280 nan 0.000 0.497 127 G N 0.584 109.384 108.800 0.000 0.000 2.606 127 G HA2 0.395 4.355 3.960 0.000 0.000 0.252 127 G HA3 0.395 4.355 3.960 0.000 0.000 0.252 127 G C 0.833 175.715 174.900 -0.030 0.000 1.206 127 G CA 0.007 45.091 45.100 -0.026 0.000 0.861 127 G HN 1.217 nan 8.290 nan 0.000 0.561 128 G N -2.185 106.586 108.800 -0.048 0.000 2.176 128 G HA2 0.074 4.034 3.960 0.000 0.000 0.232 128 G HA3 0.074 4.034 3.960 0.000 0.000 0.232 128 G C 0.251 175.093 174.900 -0.096 0.000 0.986 128 G CA 0.739 45.803 45.100 -0.060 0.000 0.643 128 G HN 2.192 nan 8.290 nan 0.000 0.522 129 V N -2.556 117.284 119.914 -0.122 0.000 3.147 129 V HA 0.938 5.058 4.120 0.000 0.000 0.306 129 V C -0.255 175.785 176.094 -0.089 0.000 1.209 129 V CA -0.843 61.364 62.300 -0.154 0.000 1.023 129 V CB 1.599 33.186 31.823 -0.393 0.000 1.059 129 V HN 0.991 nan 8.190 nan 0.000 0.435 130 R N 1.247 121.716 120.500 -0.052 0.000 2.668 130 R HA 0.829 5.169 4.340 0.000 0.000 0.279 130 R C -2.837 173.456 176.300 -0.011 0.000 0.976 130 R CA -1.850 54.234 56.100 -0.027 0.000 0.978 130 R CB 0.927 31.215 30.300 -0.020 0.000 1.133 130 R HN 0.494 nan 8.270 nan 0.000 0.484 131 P HA -0.090 nan 4.420 nan 0.000 0.270 131 P C -1.101 176.163 177.300 -0.060 0.000 1.221 131 P CA 0.091 63.212 63.100 0.035 0.000 0.788 131 P CB 0.181 31.913 31.700 0.054 0.000 0.904 132 Y N -0.542 119.766 120.300 0.013 0.000 2.359 132 Y HA 0.352 4.902 4.550 0.000 0.000 0.330 132 Y C 1.789 177.688 175.900 -0.001 0.000 1.143 132 Y CA 0.207 58.293 58.100 -0.023 0.000 1.318 132 Y CB 0.142 38.551 38.460 -0.086 0.000 1.234 132 Y HN 0.365 nan 8.280 nan 0.000 0.522 133 G N 3.023 111.911 108.800 0.146 0.000 3.636 133 G HA2 0.434 4.394 3.960 0.000 0.000 0.260 133 G HA3 0.434 4.394 3.960 0.000 0.000 0.260 133 G C -1.014 173.936 174.900 0.084 0.000 1.014 133 G CA -0.118 45.041 45.100 0.098 0.000 1.797 133 G HN 0.400 nan 8.290 nan 0.000 0.637 134 V N -0.120 119.845 119.914 0.086 0.000 2.808 134 V HA 0.585 4.705 4.120 0.000 0.000 0.308 134 V C -0.282 175.826 176.094 0.023 0.000 1.099 134 V CA -0.760 61.564 62.300 0.040 0.000 0.920 134 V CB 2.149 33.982 31.823 0.017 0.000 1.014 134 V HN 0.314 nan 8.190 nan 0.000 0.425 135 S N 3.312 119.013 115.700 0.002 0.000 2.568 135 S HA 0.930 5.400 4.470 0.000 0.000 0.302 135 S C -1.067 173.510 174.600 -0.038 0.000 1.082 135 S CA -0.452 57.748 58.200 0.000 0.000 1.009 135 S CB 1.522 64.724 63.200 0.003 0.000 1.069 135 S HN 0.468 nan 8.310 nan 0.000 0.500 136 L N 2.371 123.577 121.223 -0.028 0.000 2.388 136 L HA 0.657 4.997 4.340 0.000 0.000 0.264 136 L C -0.999 175.823 176.870 -0.080 0.000 0.998 136 L CA -0.281 54.480 54.840 -0.131 0.000 0.817 136 L CB 1.626 43.545 42.059 -0.234 0.000 1.338 136 L HN 0.543 nan 8.230 nan 0.000 0.414 137 I N 1.503 121.961 120.570 -0.187 0.000 2.433 137 I HA 0.442 4.612 4.170 0.000 0.000 0.292 137 I C -1.121 174.876 176.117 -0.199 0.000 1.001 137 I CA -0.262 60.995 61.300 -0.070 0.000 1.119 137 I CB 1.437 39.398 38.000 -0.065 0.000 1.289 137 I HN 0.317 nan 8.210 nan 0.000 0.438 138 F N 4.614 124.641 119.950 0.127 0.000 2.436 138 F HA 0.745 5.272 4.527 0.000 0.000 0.340 138 F C 0.319 176.232 175.800 0.188 0.000 1.113 138 F CA -0.534 57.556 58.000 0.151 0.000 1.022 138 F CB 1.886 40.995 39.000 0.181 0.000 1.128 138 F HN 0.412 nan 8.300 nan 0.000 0.466 139 A N 2.224 125.238 122.820 0.324 0.000 2.398 139 A HA 0.918 5.238 4.320 0.000 0.000 0.301 139 A C -0.428 177.369 177.584 0.354 0.000 1.041 139 A CA -0.089 52.116 52.037 0.280 0.000 0.711 139 A CB 1.355 20.485 19.000 0.217 0.000 1.240 139 A HN 1.053 nan 8.150 nan 0.000 0.420 140 G N 0.087 109.051 108.800 0.274 0.000 2.428 140 G HA2 0.548 4.508 3.960 0.000 0.000 0.305 140 G HA3 0.548 4.508 3.960 0.000 0.000 0.305 140 G C -1.859 173.117 174.900 0.127 0.000 1.260 140 G CA -0.462 44.796 45.100 0.262 0.000 0.853 140 G HN 0.797 nan 8.290 nan 0.000 0.480 141 I N 1.652 122.293 120.570 0.119 0.000 2.498 141 I HA 0.436 4.606 4.170 0.000 0.000 0.290 141 I C -0.938 175.196 176.117 0.028 0.000 1.032 141 I CA -0.657 60.668 61.300 0.041 0.000 1.073 141 I CB 2.331 40.328 38.000 -0.004 0.000 1.251 141 I HN 0.768 nan 8.210 nan 0.000 0.426 142 D N 3.140 123.542 120.400 0.004 0.000 2.784 142 D HA 0.217 4.857 4.640 0.000 0.000 0.256 142 D C 0.130 176.399 176.300 -0.052 0.000 1.129 142 D CA -0.516 53.470 54.000 -0.024 0.000 1.102 142 D CB 0.486 41.294 40.800 0.014 0.000 1.330 142 D HN 0.381 nan 8.370 nan 0.000 0.626 143 Q N -1.074 118.694 119.800 -0.053 0.000 2.482 143 Q HA 0.204 4.544 4.340 0.000 0.000 0.209 143 Q C 1.060 177.036 176.000 -0.039 0.000 0.961 143 Q CA 0.458 56.227 55.803 -0.056 0.000 0.945 143 Q CB -0.106 28.596 28.738 -0.060 0.000 1.012 143 Q HN 0.412 nan 8.270 nan 0.000 0.515 144 I N -1.345 119.210 120.570 -0.025 0.000 3.526 144 I HA 0.178 4.348 4.170 0.000 0.000 0.294 144 I C 0.988 177.091 176.117 -0.022 0.000 1.229 144 I CA 0.533 61.823 61.300 -0.018 0.000 1.408 144 I CB 0.970 38.969 38.000 -0.000 0.000 1.127 144 I HN 0.172 nan 8.210 nan 0.000 0.439 145 G N -0.164 108.621 108.800 -0.025 0.000 2.340 145 G HA2 0.065 4.025 3.960 0.000 0.000 0.282 145 G HA3 0.065 4.025 3.960 0.000 0.000 0.282 145 G C -3.090 171.787 174.900 -0.039 0.000 1.312 145 G CA -1.055 44.021 45.100 -0.039 0.000 0.942 145 G HN -0.262 nan 8.290 nan 0.000 0.495 146 P HA 0.476 nan 4.420 nan 0.000 0.271 146 P C -0.611 176.653 177.300 -0.059 0.000 1.216 146 P CA -0.033 63.018 63.100 -0.082 0.000 0.771 146 P CB 0.630 32.229 31.700 -0.169 0.000 0.864 147 R N 2.495 122.985 120.500 -0.018 0.000 2.750 147 R HA 0.761 5.101 4.340 0.000 0.000 0.281 147 R C -1.200 175.071 176.300 -0.049 0.000 0.972 147 R CA -1.079 54.993 56.100 -0.046 0.000 0.912 147 R CB 1.543 31.930 30.300 0.145 0.000 1.187 147 R HN 0.405 nan 8.270 nan 0.000 0.464 148 L N 1.929 122.996 121.223 -0.259 0.000 2.562 148 L HA 0.579 4.919 4.340 0.000 0.000 0.266 148 L C -1.829 174.875 176.870 -0.276 0.000 0.949 148 L CA -0.273 54.500 54.840 -0.111 0.000 0.879 148 L CB 1.346 43.383 42.059 -0.036 0.000 1.278 148 L HN 0.535 nan 8.230 nan 0.000 0.404 149 F N 2.340 122.431 119.950 0.235 0.000 2.588 149 F HA 0.670 5.197 4.527 0.000 0.000 0.314 149 F C -0.385 175.595 175.800 0.300 0.000 1.069 149 F CA -0.511 57.651 58.000 0.270 0.000 0.931 149 F CB 2.051 41.165 39.000 0.190 0.000 1.260 149 F HN 0.599 nan 8.300 nan 0.000 0.465 150 D N -0.178 120.536 120.400 0.523 0.000 2.497 150 D HA 0.592 5.232 4.640 0.000 0.000 0.243 150 D C -1.425 175.072 176.300 0.328 0.000 1.039 150 D CA -0.778 53.431 54.000 0.347 0.000 1.052 150 D CB 1.795 42.693 40.800 0.163 0.000 1.344 150 D HN 0.663 nan 8.370 nan 0.000 0.553 151 C N 1.647 121.087 119.300 0.233 0.000 2.931 151 C HA 0.588 5.048 4.460 0.000 0.000 0.370 151 C C -1.601 173.459 174.990 0.117 0.000 1.071 151 C CA -0.423 58.707 59.018 0.186 0.000 1.266 151 C CB 0.485 28.374 27.740 0.248 0.000 1.691 151 C HN 0.805 nan 8.230 nan 0.000 0.511 152 D N 4.679 125.133 120.400 0.089 0.000 2.506 152 D HA 0.540 5.180 4.640 0.000 0.000 0.254 152 D C -2.136 174.197 176.300 0.055 0.000 1.089 152 D CA -1.582 52.457 54.000 0.065 0.000 1.050 152 D CB 0.645 41.482 40.800 0.063 0.000 1.221 152 D HN 0.222 nan 8.370 nan 0.000 0.589 153 P HA -0.073 nan 4.420 nan 0.000 0.218 153 P C 0.955 178.296 177.300 0.068 0.000 1.146 153 P CA 2.454 65.599 63.100 0.075 0.000 0.820 153 P CB -0.024 31.718 31.700 0.070 0.000 0.778 154 A N -1.215 121.632 122.820 0.045 0.000 2.167 154 A HA 0.356 4.676 4.320 0.000 0.000 0.214 154 A C 1.718 179.325 177.584 0.040 0.000 1.151 154 A CA 0.918 52.974 52.037 0.032 0.000 0.735 154 A CB -1.257 17.751 19.000 0.013 0.000 0.802 154 A HN 0.251 nan 8.150 nan 0.000 0.467 155 G N -1.101 107.723 108.800 0.041 0.000 2.143 155 G HA2 -0.227 3.733 3.960 0.000 0.000 0.248 155 G HA3 -0.227 3.733 3.960 0.000 0.000 0.248 155 G C 0.322 175.242 174.900 0.032 0.000 0.991 155 G CA 0.455 45.572 45.100 0.028 0.000 0.689 155 G HN 0.585 nan 8.290 nan 0.000 0.522 156 T N 1.099 115.679 114.554 0.044 0.000 2.884 156 T HA 0.537 4.887 4.350 0.000 0.000 0.298 156 T C 0.721 175.468 174.700 0.078 0.000 0.998 156 T CA 0.800 62.931 62.100 0.052 0.000 1.124 156 T CB 1.084 69.983 68.868 0.053 0.000 0.931 156 T HN 1.043 nan 8.240 nan 0.000 0.531 157 I N 0.741 121.359 120.570 0.080 0.000 2.730 157 I HA 0.746 4.916 4.170 0.000 0.000 0.298 157 I C -1.004 175.201 176.117 0.147 0.000 1.089 157 I CA -1.120 60.260 61.300 0.133 0.000 1.041 157 I CB 2.429 40.482 38.000 0.089 0.000 1.235 157 I HN 0.413 nan 8.210 nan 0.000 0.423 158 N N 2.555 121.387 118.700 0.221 0.000 2.242 158 N HA 0.373 5.113 4.740 0.000 0.000 0.292 158 N C -1.646 173.886 175.510 0.038 0.000 1.125 158 N CA -0.877 52.191 53.050 0.031 0.000 0.783 158 N CB 2.280 40.630 38.487 -0.229 0.000 1.558 158 N HN 0.698 nan 8.380 nan 0.000 0.472 159 E N 0.907 120.989 120.200 -0.196 0.000 2.266 159 E HA 0.347 4.697 4.350 0.000 0.000 0.277 159 E C -1.297 174.979 176.600 -0.541 0.000 1.018 159 E CA -0.300 55.831 56.400 -0.448 0.000 0.840 159 E CB 0.763 30.170 29.700 -0.489 0.000 1.082 159 E HN 0.448 nan 8.360 nan 0.000 0.395 160 Y N 1.295 121.438 120.300 -0.261 0.000 2.609 160 Y HA 0.242 4.792 4.550 0.000 0.000 0.342 160 Y C 0.691 176.476 175.900 -0.191 0.000 1.058 160 Y CA -0.797 57.195 58.100 -0.180 0.000 1.055 160 Y CB 1.643 40.014 38.460 -0.147 0.000 1.292 160 Y HN 0.422 nan 8.280 nan 0.000 0.476 161 K N 1.084 121.480 120.400 -0.007 0.000 2.211 161 K HA 0.484 4.804 4.320 0.000 0.000 0.201 161 K C -0.147 176.252 176.600 -0.335 0.000 1.052 161 K CA 0.873 57.085 56.287 -0.124 0.000 0.973 161 K CB 0.506 32.956 32.500 -0.083 0.000 0.766 161 K HN 0.549 nan 8.250 nan 0.000 0.466 162 A N 0.018 122.634 122.820 -0.341 0.000 2.594 162 A HA 0.645 4.965 4.320 0.000 0.000 0.295 162 A C -0.920 176.493 177.584 -0.284 0.000 1.071 162 A CA -0.530 51.305 52.037 -0.338 0.000 0.685 162 A CB 2.005 20.680 19.000 -0.541 0.000 1.285 162 A HN -0.059 nan 8.150 nan 0.000 0.405 163 T N -1.014 113.343 114.554 -0.328 0.000 2.718 163 T HA 0.813 5.163 4.350 0.000 0.000 0.306 163 T C -1.421 173.100 174.700 -0.300 0.000 1.485 163 T CA 0.449 62.252 62.100 -0.494 0.000 0.997 163 T CB 1.440 69.595 68.868 -1.189 0.000 1.504 163 T HN 2.449 nan 8.240 nan 0.000 0.497 164 A N 1.250 123.908 122.820 -0.268 0.000 2.594 164 A HA 0.923 5.243 4.320 0.000 0.000 0.291 164 A C -1.400 176.104 177.584 -0.134 0.000 1.105 164 A CA -0.749 51.192 52.037 -0.160 0.000 0.694 164 A CB 1.159 20.097 19.000 -0.105 0.000 1.291 164 A HN 1.306 nan 8.150 nan 0.000 0.410 165 I N -2.261 118.252 120.570 -0.095 0.000 2.994 165 I HA 0.926 5.096 4.170 0.000 0.000 0.306 165 I C 0.184 176.270 176.117 -0.051 0.000 1.195 165 I CA -0.260 61.000 61.300 -0.066 0.000 1.001 165 I CB 2.072 40.034 38.000 -0.064 0.000 1.244 165 I HN 2.152 nan 8.210 nan 0.000 0.437 166 G N 2.945 111.724 108.800 -0.034 0.000 2.549 166 G HA2 -0.142 3.818 3.960 0.000 0.000 0.404 166 G HA3 -0.142 3.818 3.960 0.000 0.000 0.404 166 G C 0.322 175.209 174.900 -0.021 0.000 1.292 166 G CA 0.042 45.125 45.100 -0.028 0.000 0.935 166 G HN 1.513 nan 8.290 nan 0.000 0.512 167 S N -1.087 114.602 115.700 -0.018 0.000 2.382 167 S HA 0.106 4.576 4.470 0.000 0.000 0.228 167 S C 2.250 176.842 174.600 -0.013 0.000 1.027 167 S CA 2.135 60.328 58.200 -0.012 0.000 0.991 167 S CB -0.369 62.824 63.200 -0.012 0.000 0.823 167 S HN 2.219 nan 8.310 nan 0.000 0.469 168 G N 1.031 109.818 108.800 -0.022 0.000 3.327 168 G HA2 0.157 4.117 3.960 0.000 0.000 0.240 168 G HA3 0.157 4.117 3.960 0.000 0.000 0.240 168 G C 0.972 175.858 174.900 -0.023 0.000 1.222 168 G CA -0.105 44.981 45.100 -0.023 0.000 0.871 168 G HN 0.532 nan 8.290 nan 0.000 0.525 169 K N 0.741 121.128 120.400 -0.022 0.000 2.032 169 K HA -0.157 4.163 4.320 0.000 0.000 0.209 169 K C 1.632 178.226 176.600 -0.009 0.000 1.048 169 K CA 1.956 58.228 56.287 -0.026 0.000 0.927 169 K CB -0.078 32.406 32.500 -0.027 0.000 0.712 169 K HN 0.288 nan 8.250 nan 0.000 0.441 170 D N 0.205 120.607 120.400 0.003 0.000 2.117 170 D HA -0.110 4.530 4.640 0.000 0.000 0.198 170 D C 1.845 178.165 176.300 0.032 0.000 0.982 170 D CA 1.351 55.361 54.000 0.018 0.000 0.828 170 D CB -0.063 40.750 40.800 0.020 0.000 0.967 170 D HN 0.354 nan 8.370 nan 0.000 0.464 171 A N 0.542 123.380 122.820 0.030 0.000 1.877 171 A HA -0.148 4.172 4.320 0.000 0.000 0.216 171 A C 2.360 179.991 177.584 0.078 0.000 1.186 171 A CA 1.158 53.225 52.037 0.050 0.000 0.620 171 A CB -0.879 18.136 19.000 0.025 0.000 0.822 171 A HN 0.147 nan 8.150 nan 0.000 0.443 172 V N -0.390 119.546 119.914 0.035 0.000 2.343 172 V HA -0.212 3.908 4.120 0.000 0.000 0.247 172 V C 2.550 178.697 176.094 0.089 0.000 1.051 172 V CA 1.927 64.250 62.300 0.039 0.000 1.036 172 V CB -0.735 31.075 31.823 -0.023 0.000 0.654 172 V HN 0.374 nan 8.190 nan 0.000 0.451 173 V N -0.534 119.408 119.914 0.048 0.000 2.307 173 V HA -0.230 3.890 4.120 0.000 0.000 0.245 173 V C 2.651 178.790 176.094 0.076 0.000 1.045 173 V CA 2.176 64.499 62.300 0.038 0.000 1.024 173 V CB -0.694 31.133 31.823 0.007 0.000 0.651 173 V HN 0.605 nan 8.190 nan 0.000 0.449 174 S N -0.266 115.484 115.700 0.083 0.000 2.368 174 S HA -0.302 4.168 4.470 0.000 0.000 0.226 174 S C 1.956 176.622 174.600 0.109 0.000 1.044 174 S CA 2.463 60.714 58.200 0.084 0.000 1.062 174 S CB -0.529 62.721 63.200 0.083 0.000 0.931 174 S HN 0.547 nan 8.310 nan 0.000 0.440 175 F N 1.229 121.190 119.950 0.018 0.000 2.095 175 F HA -0.037 4.490 4.527 -0.000 0.000 0.298 175 F C 1.864 177.690 175.800 0.044 0.000 1.104 175 F CA 1.304 59.320 58.000 0.026 0.000 1.232 175 F CB -0.443 38.569 39.000 0.020 0.000 0.987 175 F HN 0.236 nan 8.300 nan 0.000 0.475 176 L N 0.642 122.031 121.223 0.277 0.000 2.093 176 L HA -0.175 4.165 4.340 0.000 0.000 0.208 176 L C 2.309 179.242 176.870 0.104 0.000 1.085 176 L CA 1.761 56.722 54.840 0.200 0.000 0.755 176 L CB -1.318 40.830 42.059 0.148 0.000 0.904 176 L HN 0.218 nan 8.230 nan 0.000 0.435 177 E N -0.733 119.503 120.200 0.059 0.000 2.160 177 E HA -0.200 4.150 4.350 0.000 0.000 0.195 177 E C 2.305 178.908 176.600 0.005 0.000 0.991 177 E CA 1.215 57.640 56.400 0.042 0.000 0.810 177 E CB 0.129 29.849 29.700 0.033 0.000 0.742 177 E HN 0.362 nan 8.360 nan 0.000 0.466 178 R N -0.421 120.034 120.500 -0.075 0.000 2.064 178 R HA 0.029 4.370 4.340 0.000 0.000 0.221 178 R C 1.911 178.120 176.300 -0.151 0.000 1.136 178 R CA 1.115 57.133 56.100 -0.137 0.000 0.980 178 R CB -0.027 30.130 30.300 -0.237 0.000 0.876 178 R HN 0.097 nan 8.270 nan 0.000 0.437 179 E N 0.117 120.172 120.200 -0.243 0.000 2.318 179 E HA -0.040 4.310 4.350 0.000 0.000 0.193 179 E C -0.120 176.473 176.600 -0.012 0.000 0.998 179 E CA 0.108 56.389 56.400 -0.198 0.000 0.859 179 E CB -0.124 29.334 29.700 -0.402 0.000 0.812 179 E HN 0.182 nan 8.360 nan 0.000 0.492 180 Y N 2.578 122.858 120.300 -0.033 0.000 2.569 180 Y HA 0.026 4.576 4.550 0.000 0.000 0.332 180 Y C -0.152 175.758 175.900 0.016 0.000 1.120 180 Y CA 0.174 58.288 58.100 0.023 0.000 1.416 180 Y CB 0.198 38.684 38.460 0.044 0.000 1.210 180 Y HN -0.311 nan 8.280 nan 0.000 0.528 181 K N 6.053 126.063 120.400 -0.650 0.000 2.221 181 K HA 0.172 4.493 4.320 0.000 0.000 0.258 181 K C 0.727 176.788 176.600 -0.897 0.000 0.944 181 K CA -0.892 55.062 56.287 -0.554 0.000 0.823 181 K CB 1.666 34.009 32.500 -0.262 0.000 1.113 181 K HN 0.685 nan 8.250 nan 0.000 0.431 182 E N 1.614 121.513 120.200 -0.501 0.000 1.939 182 E HA -0.246 4.104 4.350 0.000 0.000 0.227 182 E C -0.019 176.508 176.600 -0.121 0.000 0.964 182 E CA 1.709 57.972 56.400 -0.230 0.000 0.881 182 E CB -0.185 29.489 29.700 -0.044 0.000 0.810 182 E HN 0.514 nan 8.360 nan 0.000 0.571 183 N N 0.873 119.548 118.700 -0.042 0.000 3.052 183 N HA 0.161 4.901 4.740 0.000 0.000 0.302 183 N C -0.664 174.885 175.510 0.065 0.000 1.332 183 N CA -0.078 52.993 53.050 0.036 0.000 1.129 183 N CB -0.131 38.373 38.487 0.028 0.000 1.436 183 N HN 0.086 nan 8.380 nan 0.000 0.536 184 L N 0.969 122.239 121.223 0.078 0.000 2.452 184 L HA 0.305 4.645 4.340 0.000 0.000 0.267 184 L C -1.676 175.261 176.870 0.111 0.000 1.188 184 L CA -1.774 53.106 54.840 0.066 0.000 0.821 184 L CB 0.155 42.229 42.059 0.025 0.000 1.102 184 L HN 0.103 nan 8.230 nan 0.000 0.470 185 P HA -0.015 nan 4.420 nan 0.000 0.272 185 P C 0.233 177.419 177.300 -0.191 0.000 1.223 185 P CA -0.209 62.891 63.100 -0.000 0.000 0.784 185 P CB 0.729 32.431 31.700 0.004 0.000 0.923 186 E N 2.215 122.188 120.200 -0.379 0.000 2.070 186 E HA -0.250 4.100 4.350 0.000 0.000 0.197 186 E C 1.540 177.929 176.600 -0.352 0.000 1.004 186 E CA 1.521 57.432 56.400 -0.814 0.000 0.805 186 E CB -0.082 29.257 29.700 -0.601 0.000 0.744 186 E HN 0.342 nan 8.360 nan 0.000 0.451 187 K N 0.045 120.399 120.400 -0.076 0.000 2.097 187 K HA -0.163 4.157 4.320 0.000 0.000 0.206 187 K C 2.141 178.833 176.600 0.154 0.000 1.049 187 K CA 1.463 57.843 56.287 0.157 0.000 0.933 187 K CB -0.018 32.584 32.500 0.171 0.000 0.717 187 K HN 0.222 nan 8.250 nan 0.000 0.442 188 E N -0.087 120.135 120.200 0.037 0.000 2.152 188 E HA -0.116 4.234 4.350 0.000 0.000 0.192 188 E C 1.878 178.489 176.600 0.020 0.000 0.983 188 E CA 0.678 57.104 56.400 0.043 0.000 0.818 188 E CB 0.071 29.782 29.700 0.019 0.000 0.758 188 E HN 0.295 nan 8.360 nan 0.000 0.467 189 A N 0.726 123.507 122.820 -0.066 0.000 1.855 189 A HA -0.142 4.178 4.320 0.000 0.000 0.215 189 A C 2.442 179.990 177.584 -0.060 0.000 1.191 189 A CA 1.120 53.127 52.037 -0.049 0.000 0.613 189 A CB -0.708 18.206 19.000 -0.143 0.000 0.829 189 A HN 0.121 nan 8.150 nan 0.000 0.442 190 V N 0.091 119.903 119.914 -0.170 0.000 2.392 190 V HA -0.261 3.859 4.120 0.000 0.000 0.249 190 V C 2.725 178.717 176.094 -0.169 0.000 1.059 190 V CA 2.516 64.632 62.300 -0.307 0.000 1.051 190 V CB -1.381 30.009 31.823 -0.722 0.000 0.658 190 V HN 0.629 nan 8.190 nan 0.000 0.455 191 T N 0.522 115.115 114.554 0.065 0.000 2.701 191 T HA -0.171 4.179 4.350 0.000 0.000 0.263 191 T C 1.930 176.692 174.700 0.104 0.000 1.040 191 T CA 1.764 63.974 62.100 0.183 0.000 1.147 191 T CB -0.413 68.590 68.868 0.224 0.000 0.865 191 T HN 0.329 nan 8.240 nan 0.000 0.426 192 L N 1.784 123.071 121.223 0.107 0.000 2.043 192 L HA -0.020 4.320 4.340 0.000 0.000 0.212 192 L C 2.466 179.408 176.870 0.120 0.000 1.075 192 L CA 2.244 57.178 54.840 0.158 0.000 0.752 192 L CB -1.326 40.837 42.059 0.172 0.000 0.891 192 L HN 0.301 nan 8.230 nan 0.000 0.432 193 G N -0.148 108.682 108.800 0.049 0.000 2.421 193 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 193 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 193 G C 1.542 176.399 174.900 -0.071 0.000 1.171 193 G CA 0.907 46.001 45.100 -0.010 0.000 0.775 193 G HN 0.395 nan 8.290 nan 0.000 0.543 194 I N 0.938 121.467 120.570 -0.068 0.000 2.226 194 I HA -0.102 4.068 4.170 0.000 0.000 0.245 194 I C 2.606 178.658 176.117 -0.109 0.000 1.100 194 I CA 1.133 62.392 61.300 -0.069 0.000 1.374 194 I CB -0.906 37.093 38.000 -0.002 0.000 1.057 194 I HN 0.214 nan 8.210 nan 0.000 0.413 195 K N 0.900 121.241 120.400 -0.099 0.000 2.001 195 K HA -0.202 4.118 4.320 0.000 0.000 0.214 195 K C 2.225 178.445 176.600 -0.634 0.000 1.050 195 K CA 1.923 58.075 56.287 -0.225 0.000 0.934 195 K CB -0.271 32.219 32.500 -0.017 0.000 0.718 195 K HN 0.298 nan 8.250 nan 0.000 0.443 196 A N 1.357 123.788 122.820 -0.648 0.000 1.917 196 A HA -0.200 4.120 4.320 0.000 0.000 0.219 196 A C 2.097 179.414 177.584 -0.445 0.000 1.182 196 A CA 1.482 53.057 52.037 -0.771 0.000 0.633 196 A CB -0.603 18.313 19.000 -0.141 0.000 0.819 196 A HN 0.279 nan 8.150 nan 0.000 0.448 197 L N -0.482 120.583 121.223 -0.264 0.000 2.093 197 L HA -0.084 4.256 4.340 0.000 0.000 0.208 197 L C 2.214 178.983 176.870 -0.167 0.000 1.085 197 L CA 2.074 56.810 54.840 -0.172 0.000 0.755 197 L CB -0.458 41.529 42.059 -0.121 0.000 0.904 197 L HN 0.338 nan 8.230 nan 0.000 0.435 198 K N -0.680 119.603 120.400 -0.195 0.000 2.026 198 K HA -0.155 4.165 4.320 0.000 0.000 0.208 198 K C 2.178 178.687 176.600 -0.150 0.000 1.048 198 K CA 1.597 57.795 56.287 -0.147 0.000 0.929 198 K CB -0.321 32.102 32.500 -0.128 0.000 0.713 198 K HN 0.558 nan 8.250 nan 0.000 0.439 199 S N 0.644 116.197 115.700 -0.245 0.000 2.465 199 S HA -0.143 4.327 4.470 0.000 0.000 0.241 199 S C 1.835 176.385 174.600 -0.083 0.000 1.000 199 S CA 1.660 59.759 58.200 -0.169 0.000 0.964 199 S CB -0.340 62.702 63.200 -0.263 0.000 0.763 199 S HN 0.315 nan 8.310 nan 0.000 0.512 200 S N 0.380 116.023 115.700 -0.093 0.000 2.524 200 S HA 0.338 4.808 4.470 0.000 0.000 0.216 200 S C 0.564 175.141 174.600 -0.038 0.000 0.987 200 S CA -0.590 57.580 58.200 -0.051 0.000 0.909 200 S CB -0.574 62.593 63.200 -0.054 0.000 0.781 200 S HN 0.502 nan 8.310 nan 0.000 0.521 201 L N 2.069 123.265 121.223 -0.045 0.000 2.417 201 L HA 0.371 4.711 4.340 0.000 0.000 0.268 201 L C 0.553 177.411 176.870 -0.020 0.000 1.158 201 L CA -0.529 54.292 54.840 -0.032 0.000 0.819 201 L CB 0.506 42.544 42.059 -0.036 0.000 1.112 201 L HN 0.184 nan 8.230 nan 0.000 0.458 202 E N 1.632 121.824 120.200 -0.014 0.000 2.408 202 E HA -0.017 4.333 4.350 0.000 0.000 0.259 202 E C -0.238 176.358 176.600 -0.006 0.000 1.110 202 E CA -0.347 56.049 56.400 -0.007 0.000 0.929 202 E CB 0.398 30.094 29.700 -0.006 0.000 0.971 202 E HN 0.379 nan 8.360 nan 0.000 0.438 203 E N 1.722 121.921 120.200 -0.002 0.000 2.765 203 E HA -0.142 4.208 4.350 0.000 0.000 0.256 203 E C 0.586 177.185 176.600 -0.002 0.000 0.935 203 E CA 0.936 57.336 56.400 -0.000 0.000 0.954 203 E CB -0.157 29.545 29.700 0.003 0.000 0.908 203 E HN 0.747 nan 8.360 nan 0.000 0.500 204 G N 2.895 111.693 108.800 -0.002 0.000 2.212 204 G HA2 -0.383 3.577 3.960 0.000 0.000 0.267 204 G HA3 -0.383 3.577 3.960 0.000 0.000 0.267 204 G C 0.127 175.024 174.900 -0.005 0.000 1.002 204 G CA 0.815 45.913 45.100 -0.003 0.000 0.729 204 G HN 0.726 nan 8.290 nan 0.000 0.517 205 E N -0.043 120.152 120.200 -0.008 0.000 2.313 205 E HA 0.497 4.847 4.350 0.000 0.000 0.272 205 E C 0.017 176.609 176.600 -0.013 0.000 1.038 205 E CA -0.542 55.852 56.400 -0.011 0.000 0.863 205 E CB 0.510 30.202 29.700 -0.013 0.000 1.060 205 E HN 0.354 nan 8.360 nan 0.000 0.402 206 E N 3.914 124.107 120.200 -0.012 0.000 2.129 206 E HA 0.199 4.549 4.350 0.000 0.000 0.268 206 E C -1.308 175.284 176.600 -0.013 0.000 0.900 206 E CA -0.818 55.575 56.400 -0.011 0.000 0.755 206 E CB 0.832 30.528 29.700 -0.006 0.000 1.117 206 E HN 0.327 nan 8.360 nan 0.000 0.410 207 L N 5.891 127.104 121.223 -0.017 0.000 2.565 207 L HA 0.119 4.459 4.340 0.000 0.000 0.275 207 L C -0.600 176.264 176.870 -0.009 0.000 1.137 207 L CA 0.570 55.398 54.840 -0.019 0.000 0.915 207 L CB -0.149 41.894 42.059 -0.026 0.000 1.232 207 L HN 0.411 nan 8.230 nan 0.000 0.473 208 K N 5.251 125.645 120.400 -0.009 0.000 2.334 208 K HA 0.730 5.050 4.320 0.000 0.000 0.265 208 K C -0.003 176.596 176.600 -0.002 0.000 1.039 208 K CA -0.237 56.049 56.287 -0.002 0.000 0.920 208 K CB 1.038 33.537 32.500 -0.002 0.000 1.160 208 K HN 0.733 nan 8.250 nan 0.000 0.451 209 A N 3.868 126.692 122.820 0.008 0.000 1.637 209 A HA -0.127 4.193 4.320 0.000 0.000 0.218 209 A C -1.928 175.652 177.584 -0.006 0.000 1.243 209 A CA -0.270 51.775 52.037 0.012 0.000 0.702 209 A CB -1.403 17.610 19.000 0.021 0.000 1.179 209 A HN 0.739 nan 8.150 nan 0.000 0.227 210 P HA 0.259 nan 4.420 nan 0.000 0.274 210 P C -0.096 177.176 177.300 -0.046 0.000 1.256 210 P CA -0.203 62.871 63.100 -0.044 0.000 0.795 210 P CB 0.514 32.173 31.700 -0.069 0.000 1.038 211 E N 0.561 120.724 120.200 -0.062 0.000 2.301 211 E HA 0.466 4.816 4.350 0.000 0.000 0.275 211 E C -0.237 176.285 176.600 -0.130 0.000 1.030 211 E CA -0.446 55.914 56.400 -0.068 0.000 0.852 211 E CB 0.626 30.290 29.700 -0.061 0.000 1.060 211 E HN 0.356 nan 8.360 nan 0.000 0.401 212 I N 1.228 121.689 120.570 -0.181 0.000 2.545 212 I HA 0.585 4.755 4.170 0.000 0.000 0.292 212 I C -0.671 175.244 176.117 -0.337 0.000 1.040 212 I CA -0.827 60.242 61.300 -0.386 0.000 1.068 212 I CB 2.048 39.576 38.000 -0.787 0.000 1.251 212 I HN 0.544 nan 8.210 nan 0.000 0.424 213 A N 3.890 126.573 122.820 -0.228 0.000 2.515 213 A HA 0.935 5.255 4.320 0.000 0.000 0.298 213 A C -0.741 176.946 177.584 0.170 0.000 1.059 213 A CA -0.466 51.594 52.037 0.039 0.000 0.698 213 A CB 1.957 21.001 19.000 0.073 0.000 1.289 213 A HN 0.751 nan 8.150 nan 0.000 0.404 214 S N 0.601 116.500 115.700 0.331 0.000 2.596 214 S HA 0.858 5.328 4.470 0.000 0.000 0.270 214 S C -0.960 173.608 174.600 -0.052 0.000 1.155 214 S CA -0.547 57.792 58.200 0.232 0.000 0.827 214 S CB 1.362 64.728 63.200 0.277 0.000 1.130 214 S HN 1.735 nan 8.310 nan 0.000 0.467 215 I N 1.246 121.710 120.570 -0.177 0.000 2.841 215 I HA 0.677 4.847 4.170 0.000 0.000 0.298 215 I C -1.395 174.654 176.117 -0.113 0.000 1.304 215 I CA -0.231 60.870 61.300 -0.331 0.000 1.019 215 I CB 2.255 39.720 38.000 -0.892 0.000 1.282 215 I HN 1.158 nan 8.210 nan 0.000 0.432 216 T N 2.907 117.437 114.554 -0.040 0.000 2.906 216 T HA 0.559 4.909 4.350 0.000 0.000 0.295 216 T C -0.432 174.255 174.700 -0.022 0.000 1.075 216 T CA -0.728 61.355 62.100 -0.027 0.000 1.005 216 T CB 1.631 70.558 68.868 0.099 0.000 1.136 216 T HN 0.330 nan 8.240 nan 0.000 0.498 217 V N 2.249 122.139 119.914 -0.039 0.000 2.681 217 V HA 0.325 4.445 4.120 0.000 0.000 0.306 217 V C 1.939 178.037 176.094 0.006 0.000 1.077 217 V CA 1.902 64.187 62.300 -0.025 0.000 1.224 217 V CB -0.121 31.681 31.823 -0.035 0.000 0.879 217 V HN 1.627 nan 8.190 nan 0.000 0.494 218 G N 3.665 112.471 108.800 0.010 0.000 2.205 218 G HA2 -0.231 3.729 3.960 0.000 0.000 0.261 218 G HA3 -0.231 3.729 3.960 0.000 0.000 0.261 218 G C 0.194 175.143 174.900 0.081 0.000 0.980 218 G CA 0.284 45.403 45.100 0.032 0.000 0.632 218 G HN 0.666 nan 8.290 nan 0.000 0.533 219 N N -0.146 118.613 118.700 0.098 0.000 2.531 219 N HA 0.550 5.290 4.740 0.000 0.000 0.290 219 N C 0.048 175.665 175.510 0.179 0.000 1.257 219 N CA -0.586 52.536 53.050 0.120 0.000 0.863 219 N CB 1.141 39.670 38.487 0.069 0.000 1.320 219 N HN 0.293 nan 8.380 nan 0.000 0.538 220 K N -0.117 120.339 120.400 0.092 0.000 2.399 220 K HA 0.293 4.613 4.320 0.000 0.000 0.247 220 K C -0.484 176.112 176.600 -0.008 0.000 1.036 220 K CA -0.460 55.807 56.287 -0.033 0.000 0.977 220 K CB 0.449 32.876 32.500 -0.122 0.000 1.272 220 K HN 0.377 nan 8.250 nan 0.000 0.501 221 Y N 1.262 121.540 120.300 -0.037 0.000 2.397 221 Y HA 0.025 4.575 4.550 0.000 0.000 0.335 221 Y C 0.447 176.372 175.900 0.042 0.000 1.213 221 Y CA 0.204 58.319 58.100 0.025 0.000 1.391 221 Y CB 0.748 39.209 38.460 0.003 0.000 1.293 221 Y HN 0.412 nan 8.280 nan 0.000 0.557 222 R N 4.178 124.854 120.500 0.294 0.000 2.480 222 R HA 0.517 4.857 4.340 0.000 0.000 0.306 222 R C -1.782 174.725 176.300 0.344 0.000 0.958 222 R CA -0.816 55.439 56.100 0.259 0.000 0.861 222 R CB 0.960 31.367 30.300 0.178 0.000 1.171 222 R HN 0.414 nan 8.270 nan 0.000 0.445 223 I N 4.014 124.727 120.570 0.239 0.000 2.396 223 I HA 0.139 4.309 4.170 0.000 0.000 0.289 223 I C -0.020 176.274 176.117 0.296 0.000 1.056 223 I CA -0.811 60.615 61.300 0.210 0.000 1.365 223 I CB -0.501 37.554 38.000 0.093 0.000 1.407 223 I HN 0.554 nan 8.210 nan 0.000 0.509 224 Y N 5.147 125.469 120.300 0.037 0.000 2.610 224 Y HA 0.009 4.559 4.550 0.000 0.000 0.332 224 Y C 1.213 177.128 175.900 0.025 0.000 1.201 224 Y CA -0.494 57.625 58.100 0.032 0.000 1.465 224 Y CB 0.011 38.481 38.460 0.018 0.000 1.283 224 Y HN 0.580 nan 8.280 nan 0.000 0.563 225 D N 1.837 122.326 120.400 0.149 0.000 2.423 225 D HA 0.051 4.691 4.640 0.000 0.000 0.255 225 D C 0.345 176.706 176.300 0.102 0.000 1.174 225 D CA -0.372 53.686 54.000 0.096 0.000 1.008 225 D CB 0.952 41.783 40.800 0.053 0.000 1.101 225 D HN 0.520 nan 8.370 nan 0.000 0.516 226 Q N 0.470 120.312 119.800 0.070 0.000 2.133 226 Q HA -0.276 4.064 4.340 0.000 0.000 0.208 226 Q C 1.878 177.920 176.000 0.070 0.000 0.991 226 Q CA 2.645 58.486 55.803 0.063 0.000 0.867 226 Q CB -0.779 27.983 28.738 0.039 0.000 0.911 226 Q HN 0.792 nan 8.270 nan 0.000 0.417 227 E N 1.001 121.234 120.200 0.056 0.000 2.204 227 E HA -0.211 4.139 4.350 0.000 0.000 0.194 227 E C 1.772 178.414 176.600 0.069 0.000 0.989 227 E CA 1.446 57.875 56.400 0.048 0.000 0.824 227 E CB -0.210 29.506 29.700 0.025 0.000 0.756 227 E HN 0.569 nan 8.360 nan 0.000 0.477 228 E N 0.482 120.739 120.200 0.094 0.000 2.158 228 E HA -0.085 4.265 4.350 0.000 0.000 0.191 228 E C 1.828 178.616 176.600 0.313 0.000 0.982 228 E CA 0.872 57.352 56.400 0.134 0.000 0.823 228 E CB 0.238 29.959 29.700 0.034 0.000 0.766 228 E HN 0.229 nan 8.360 nan 0.000 0.468 229 V N 1.041 121.131 119.914 0.293 0.000 2.379 229 V HA -0.212 3.908 4.120 0.000 0.000 0.245 229 V C 2.137 178.390 176.094 0.265 0.000 1.044 229 V CA 1.742 64.225 62.300 0.304 0.000 1.036 229 V CB -0.393 31.525 31.823 0.159 0.000 0.664 229 V HN 0.150 nan 8.190 nan 0.000 0.453 230 K N 0.461 120.955 120.400 0.157 0.000 2.089 230 K HA -0.238 4.082 4.320 0.000 0.000 0.210 230 K C 2.285 178.933 176.600 0.080 0.000 1.048 230 K CA 1.463 57.809 56.287 0.099 0.000 0.926 230 K CB -0.314 32.221 32.500 0.059 0.000 0.714 230 K HN 0.212 nan 8.250 nan 0.000 0.448 231 K N 0.355 120.795 120.400 0.066 0.000 2.173 231 K HA -0.185 4.135 4.320 0.000 0.000 0.207 231 K C 1.470 177.982 176.600 -0.147 0.000 1.046 231 K CA 1.644 57.894 56.287 -0.062 0.000 0.929 231 K CB -0.149 32.274 32.500 -0.129 0.000 0.720 231 K HN 0.160 nan 8.250 nan 0.000 0.453 232 F N 0.614 120.584 119.950 0.033 0.000 2.743 232 F HA 0.161 4.688 4.527 0.000 0.000 0.297 232 F C 1.196 177.002 175.800 0.010 0.000 1.131 232 F CA -0.130 57.885 58.000 0.026 0.000 1.426 232 F CB 0.129 39.153 39.000 0.039 0.000 1.116 232 F HN -0.162 nan 8.300 nan 0.000 0.583 233 L N 0.000 121.310 121.223 0.146 0.000 2.949 233 L HA 0.000 4.340 4.340 0.000 0.000 0.249 233 L CA 0.000 54.888 54.840 0.080 0.000 0.813 233 L CB 0.000 42.095 42.059 0.061 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502