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 2amx_1_A DATA FIRST_RESID 13 DATA SEQUENCE GLVPRGSEIK FLKKEDVQNI DLNGMSKKER YEIWRRIPKV ELHCHLDLTF DATA SEQUENCE SAEFFLKWAR KYNLQPNMSD DEILDHYLFT KEGKSLAEFI RKAISVSDLY DATA SEQUENCE RDYDFIEDLA KWAVIEKYKE GVVLMEFRYS PTFVSSSYGL DVELIHKAFI DATA SEQUENCE KGIKNATELL NNKIHVALIC ISDTGHAAAS IKHSGDFAIK HKHDFVGFDH DATA SEQUENCE GGREIDLKDH KDVYHSVRDH GLHLTVHAGE DATLPNLNTL YTAINILNVE DATA SEQUENCE RIGHGIRVSE SDELIELVKK KDILLEVCPI SNLLLNNVKS MDTHPIRKLY DATA SEQUENCE DAGVKVSVNS DDPGMFLSNI NDNYEKLYIH LNFTLEEFMI MNNWAFEKSF DATA SEQUENCE VSDDVKSELK ALYF 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 13 G C 0.000 174.875 174.900 -0.041 0.000 0.946 13 G CA 0.000 45.072 45.100 -0.047 0.000 0.502 14 L N 1.452 122.640 121.223 -0.058 0.000 2.249 14 L HA 0.206 4.547 4.340 0.001 0.000 0.207 14 L C 0.879 177.737 176.870 -0.020 0.000 1.090 14 L CA 0.603 55.420 54.840 -0.040 0.000 0.802 14 L CB 0.240 42.269 42.059 -0.051 0.000 0.947 14 L HN 0.338 nan 8.230 nan 0.000 0.453 15 V N 2.884 122.783 119.914 -0.025 0.000 2.508 15 V HA 0.125 4.245 4.120 0.001 0.000 0.281 15 V C -1.708 174.401 176.094 0.024 0.000 1.041 15 V CA -1.329 60.982 62.300 0.017 0.000 1.016 15 V CB 0.404 32.258 31.823 0.053 0.000 0.984 15 V HN 0.224 nan 8.190 nan 0.000 0.478 16 P HA 0.028 nan 4.420 nan 0.000 0.266 16 P C 0.795 178.112 177.300 0.029 0.000 1.193 16 P CA -0.184 62.930 63.100 0.023 0.000 0.770 16 P CB 0.785 32.498 31.700 0.021 0.000 0.836 17 R N 2.518 123.032 120.500 0.023 0.000 2.115 17 R HA -0.171 4.169 4.340 0.001 0.000 0.239 17 R C 1.932 178.249 176.300 0.028 0.000 1.133 17 R CA 2.412 58.527 56.100 0.026 0.000 0.935 17 R CB -1.310 29.001 30.300 0.018 0.000 0.853 17 R HN 0.659 nan 8.270 nan 0.000 0.433 18 G N -1.401 107.410 108.800 0.019 0.000 3.124 18 G HA2 -0.005 3.956 3.960 0.001 0.000 0.212 18 G HA3 -0.005 3.956 3.960 0.001 0.000 0.212 18 G C 0.401 175.306 174.900 0.009 0.000 1.181 18 G CA 0.184 45.291 45.100 0.013 0.000 0.803 18 G HN 0.348 nan 8.290 nan 0.000 0.529 19 S N 0.433 116.146 115.700 0.022 0.000 2.568 19 S HA 0.194 4.665 4.470 0.001 0.000 0.232 19 S C 0.337 174.954 174.600 0.029 0.000 0.975 19 S CA -0.370 57.842 58.200 0.019 0.000 0.949 19 S CB 0.440 63.660 63.200 0.034 0.000 0.829 19 S HN 0.307 nan 8.310 nan 0.000 0.479 20 E N 1.466 121.690 120.200 0.040 0.000 2.366 20 E HA 0.216 4.567 4.350 0.001 0.000 0.266 20 E C 0.242 176.795 176.600 -0.079 0.000 1.051 20 E CA -0.243 56.193 56.400 0.060 0.000 0.884 20 E CB 0.737 30.511 29.700 0.122 0.000 1.006 20 E HN 0.331 nan 8.360 nan 0.000 0.417 21 I N 2.026 122.453 120.570 -0.239 0.000 2.775 21 I HA -0.143 4.028 4.170 0.001 0.000 0.290 21 I C 0.964 176.737 176.117 -0.573 0.000 1.203 21 I CA 0.723 61.673 61.300 -0.583 0.000 1.433 21 I CB 0.148 37.461 38.000 -1.145 0.000 1.354 21 I HN 0.089 nan 8.210 nan 0.000 0.579 22 K N 7.035 127.180 120.400 -0.426 0.000 2.142 22 K HA 0.277 4.597 4.320 0.001 0.000 0.250 22 K C -0.736 175.712 176.600 -0.252 0.000 1.148 22 K CA -0.234 55.913 56.287 -0.234 0.000 1.040 22 K CB -0.012 32.402 32.500 -0.142 0.000 1.569 22 K HN 0.270 nan 8.250 nan 0.000 0.361 23 F N 1.808 121.730 119.950 -0.046 0.000 2.563 23 F HA 0.012 4.539 4.527 0.001 0.000 0.363 23 F C 1.049 176.806 175.800 -0.070 0.000 1.123 23 F CA -0.520 57.422 58.000 -0.098 0.000 1.307 23 F CB 0.354 39.259 39.000 -0.158 0.000 1.115 23 F HN 0.169 nan 8.300 nan 0.000 0.592 24 L N 4.441 125.723 121.223 0.098 0.000 2.513 24 L HA 0.043 4.384 4.340 0.001 0.000 0.272 24 L C 0.133 177.026 176.870 0.039 0.000 1.187 24 L CA 0.111 54.975 54.840 0.040 0.000 0.895 24 L CB 0.030 42.104 42.059 0.026 0.000 1.147 24 L HN 0.574 nan 8.230 nan 0.000 0.483 25 K N 3.272 123.687 120.400 0.026 0.000 2.118 25 K HA 0.198 4.519 4.320 0.001 0.000 0.267 25 K C 0.590 177.197 176.600 0.013 0.000 0.991 25 K CA -0.868 55.426 56.287 0.011 0.000 0.916 25 K CB 1.429 33.933 32.500 0.007 0.000 1.041 25 K HN 0.274 nan 8.250 nan 0.000 0.455 26 K N 1.693 122.100 120.400 0.012 0.000 2.206 26 K HA -0.270 4.051 4.320 0.001 0.000 0.211 26 K C 1.083 177.696 176.600 0.021 0.000 1.047 26 K CA 2.087 58.389 56.287 0.024 0.000 0.933 26 K CB -0.039 32.475 32.500 0.023 0.000 0.721 26 K HN 0.533 nan 8.250 nan 0.000 0.471 27 E N -0.292 119.916 120.200 0.013 0.000 2.442 27 E HA -0.037 4.313 4.350 0.001 0.000 0.195 27 E C 0.932 177.537 176.600 0.008 0.000 1.030 27 E CA 0.692 57.098 56.400 0.010 0.000 0.869 27 E CB 0.236 29.939 29.700 0.006 0.000 0.857 27 E HN 0.290 nan 8.360 nan 0.000 0.505 28 D N 0.013 120.418 120.400 0.008 0.000 2.305 28 D HA -0.022 4.618 4.640 0.001 0.000 0.206 28 D C 1.823 178.128 176.300 0.008 0.000 0.974 28 D CA 0.348 54.349 54.000 0.003 0.000 0.871 28 D CB 0.349 41.147 40.800 -0.002 0.000 0.947 28 D HN 0.040 nan 8.370 nan 0.000 0.516 29 V N 2.817 122.744 119.914 0.022 0.000 2.233 29 V HA -0.288 3.832 4.120 0.001 0.000 0.247 29 V C 2.686 178.799 176.094 0.032 0.000 1.050 29 V CA 1.853 64.175 62.300 0.037 0.000 1.010 29 V CB -0.626 31.229 31.823 0.054 0.000 0.637 29 V HN 0.265 nan 8.190 nan 0.000 0.444 30 Q N 0.205 120.020 119.800 0.026 0.000 2.291 30 Q HA -0.162 4.178 4.340 0.001 0.000 0.205 30 Q C 1.593 177.602 176.000 0.014 0.000 0.970 30 Q CA 1.505 57.322 55.803 0.023 0.000 0.876 30 Q CB -1.141 27.609 28.738 0.020 0.000 0.935 30 Q HN 0.598 nan 8.270 nan 0.000 0.455 31 N N 0.698 119.402 118.700 0.007 0.000 2.396 31 N HA 0.021 4.761 4.740 0.001 0.000 0.180 31 N C 0.247 175.752 175.510 -0.008 0.000 1.028 31 N CA 0.331 53.380 53.050 -0.002 0.000 0.893 31 N CB 0.130 38.613 38.487 -0.007 0.000 0.967 31 N HN 0.271 nan 8.380 nan 0.000 0.440 32 I N 1.547 122.112 120.570 -0.007 0.000 2.533 32 I HA 0.004 4.174 4.170 0.001 0.000 0.284 32 I C 0.259 176.370 176.117 -0.010 0.000 1.109 32 I CA -0.229 61.058 61.300 -0.022 0.000 1.412 32 I CB 0.215 38.199 38.000 -0.027 0.000 1.396 32 I HN -0.118 nan 8.210 nan 0.000 0.543 33 D N 6.758 127.144 120.400 -0.024 0.000 2.477 33 D HA 0.275 4.916 4.640 0.001 0.000 0.239 33 D C 0.926 177.212 176.300 -0.023 0.000 1.102 33 D CA -0.324 53.672 54.000 -0.007 0.000 0.901 33 D CB 0.751 41.549 40.800 -0.003 0.000 1.026 33 D HN 0.412 nan 8.370 nan 0.000 0.515 34 L N 2.713 123.932 121.223 -0.006 0.000 2.141 34 L HA -0.088 4.252 4.340 0.001 0.000 0.209 34 L C 1.443 178.318 176.870 0.009 0.000 1.094 34 L CA 0.666 55.468 54.840 -0.063 0.000 0.763 34 L CB -0.100 41.945 42.059 -0.023 0.000 0.908 34 L HN 0.319 nan 8.230 nan 0.000 0.437 35 N N 0.024 118.784 118.700 0.100 0.000 2.396 35 N HA -0.081 4.659 4.740 0.001 0.000 0.180 35 N C 1.738 177.286 175.510 0.062 0.000 1.028 35 N CA 1.030 54.157 53.050 0.130 0.000 0.893 35 N CB -0.227 38.336 38.487 0.126 0.000 0.967 35 N HN 0.233 nan 8.380 nan 0.000 0.440 36 G N -0.620 108.194 108.800 0.024 0.000 2.679 36 G HA2 -0.011 3.950 3.960 0.001 0.000 0.212 36 G HA3 -0.011 3.950 3.960 0.001 0.000 0.212 36 G C 0.365 175.258 174.900 -0.013 0.000 1.137 36 G CA 0.188 45.290 45.100 0.004 0.000 0.787 36 G HN 0.177 nan 8.290 nan 0.000 0.534 37 M N 1.045 120.627 119.600 -0.030 0.000 2.478 37 M HA 0.335 4.816 4.480 0.001 0.000 0.327 37 M C 0.720 176.996 176.300 -0.040 0.000 1.187 37 M CA -0.600 54.663 55.300 -0.063 0.000 1.022 37 M CB 2.100 34.617 32.600 -0.138 0.000 1.629 37 M HN 0.099 nan 8.290 nan 0.000 0.461 38 S N 0.992 116.666 115.700 -0.043 0.000 2.589 38 S HA 0.137 4.608 4.470 0.001 0.000 0.265 38 S C 0.876 175.455 174.600 -0.036 0.000 1.342 38 S CA -0.423 57.763 58.200 -0.024 0.000 1.005 38 S CB 0.941 64.127 63.200 -0.022 0.000 0.909 38 S HN 0.839 nan 8.310 nan 0.000 0.555 39 K N 0.751 121.155 120.400 0.007 0.000 2.044 39 K HA -0.156 4.165 4.320 0.001 0.000 0.210 39 K C 1.749 178.358 176.600 0.015 0.000 1.049 39 K CA 1.528 57.838 56.287 0.039 0.000 0.927 39 K CB -0.191 32.352 32.500 0.071 0.000 0.713 39 K HN 0.429 nan 8.250 nan 0.000 0.443 40 K N 1.104 121.497 120.400 -0.012 0.000 2.057 40 K HA -0.121 4.199 4.320 0.001 0.000 0.207 40 K C 1.903 178.474 176.600 -0.049 0.000 1.049 40 K CA 1.585 57.855 56.287 -0.028 0.000 0.931 40 K CB -0.231 32.244 32.500 -0.043 0.000 0.714 40 K HN 0.340 nan 8.250 nan 0.000 0.440 41 E N -0.140 120.007 120.200 -0.087 0.000 2.077 41 E HA -0.150 4.201 4.350 0.001 0.000 0.193 41 E C 2.211 178.657 176.600 -0.257 0.000 0.989 41 E CA 0.865 57.181 56.400 -0.139 0.000 0.800 41 E CB -0.067 29.558 29.700 -0.125 0.000 0.746 41 E HN 0.175 nan 8.360 nan 0.000 0.452 42 R N -0.217 120.089 120.500 -0.324 0.000 2.096 42 R HA -0.177 4.163 4.340 0.001 0.000 0.235 42 R C 2.164 177.883 176.300 -0.969 0.000 1.127 42 R CA 1.236 56.926 56.100 -0.682 0.000 0.968 42 R CB -0.206 29.769 30.300 -0.542 0.000 0.861 42 R HN 0.241 nan 8.270 nan 0.000 0.440 43 Y N 1.302 121.278 120.300 -0.541 0.000 2.242 43 Y HA -0.175 4.375 4.550 0.001 0.000 0.291 43 Y C 1.917 177.637 175.900 -0.300 0.000 1.137 43 Y CA 1.417 59.327 58.100 -0.317 0.000 1.181 43 Y CB 0.250 38.683 38.460 -0.045 0.000 0.989 43 Y HN 0.053 nan 8.280 nan 0.000 0.527 44 E N 0.043 120.167 120.200 -0.126 0.000 2.204 44 E HA -0.172 4.179 4.350 0.001 0.000 0.195 44 E C 2.147 178.576 176.600 -0.286 0.000 0.990 44 E CA 0.882 57.184 56.400 -0.164 0.000 0.821 44 E CB -0.170 29.455 29.700 -0.125 0.000 0.750 44 E HN 0.505 nan 8.360 nan 0.000 0.477 45 I N -0.531 119.769 120.570 -0.450 0.000 2.233 45 I HA -0.195 3.975 4.170 0.001 0.000 0.243 45 I C 2.276 178.192 176.117 -0.335 0.000 1.093 45 I CA 0.815 61.848 61.300 -0.445 0.000 1.380 45 I CB -1.500 36.140 38.000 -0.599 0.000 1.067 45 I HN 0.215 nan 8.210 nan 0.000 0.413 46 W N 1.159 122.251 121.300 -0.347 0.000 2.321 46 W HA -0.207 4.454 4.660 0.001 0.000 0.306 46 W C 2.812 178.982 176.519 -0.583 0.000 1.217 46 W CA 0.460 57.463 57.345 -0.570 0.000 1.257 46 W CB -0.630 28.417 29.460 -0.689 0.000 1.145 46 W HN 0.082 nan 8.180 nan 0.000 0.509 47 R N 1.185 121.511 120.500 -0.291 0.000 2.096 47 R HA -0.131 4.210 4.340 0.001 0.000 0.235 47 R C 2.012 178.179 176.300 -0.222 0.000 1.127 47 R CA 1.422 57.362 56.100 -0.267 0.000 0.968 47 R CB -0.237 29.938 30.300 -0.208 0.000 0.861 47 R HN 0.167 nan 8.270 nan 0.000 0.440 48 R N -0.086 120.286 120.500 -0.215 0.000 2.299 48 R HA 0.147 4.487 4.340 0.001 0.000 0.197 48 R C 0.320 176.629 176.300 0.015 0.000 0.971 48 R CA 0.006 55.992 56.100 -0.190 0.000 1.030 48 R CB 0.095 30.273 30.300 -0.204 0.000 0.932 48 R HN 0.184 nan 8.270 nan 0.000 0.477 49 I N 4.096 124.644 120.570 -0.036 0.000 2.598 49 I HA 0.013 4.184 4.170 0.001 0.000 0.284 49 I C -1.871 174.236 176.117 -0.017 0.000 1.140 49 I CA -1.652 59.634 61.300 -0.023 0.000 1.420 49 I CB 0.576 38.510 38.000 -0.111 0.000 1.387 49 I HN -0.229 nan 8.210 nan 0.000 0.553 50 P HA 0.141 nan 4.420 nan 0.000 0.260 50 P C -0.901 176.175 177.300 -0.374 0.000 1.651 50 P CA -0.326 62.363 63.100 -0.684 0.000 1.139 50 P CB 0.006 30.853 31.700 -1.422 0.000 1.756 51 K N 1.667 121.925 120.400 -0.237 0.000 2.249 51 K HA 0.337 4.657 4.320 0.001 0.000 0.280 51 K C -0.084 176.493 176.600 -0.039 0.000 1.033 51 K CA -0.731 55.500 56.287 -0.093 0.000 0.946 51 K CB 1.092 33.514 32.500 -0.130 0.000 1.005 51 K HN 0.141 nan 8.250 nan 0.000 0.469 52 V N 3.514 123.449 119.914 0.034 0.000 2.318 52 V HA 0.118 4.238 4.120 0.001 0.000 0.271 52 V C -0.043 176.044 176.094 -0.012 0.000 1.030 52 V CA -0.463 61.852 62.300 0.025 0.000 0.844 52 V CB 0.756 32.617 31.823 0.062 0.000 1.015 52 V HN 0.731 nan 8.190 nan 0.000 0.460 53 E N 4.072 124.240 120.200 -0.054 0.000 2.133 53 E HA 0.438 4.788 4.350 0.001 0.000 0.274 53 E C 0.147 176.682 176.600 -0.108 0.000 0.930 53 E CA -0.498 55.862 56.400 -0.067 0.000 0.770 53 E CB 1.419 31.074 29.700 -0.075 0.000 1.104 53 E HN 0.652 nan 8.360 nan 0.000 0.403 54 L N 3.044 124.211 121.223 -0.093 0.000 2.470 54 L HA 0.198 4.539 4.340 0.001 0.000 0.219 54 L C 0.600 177.413 176.870 -0.095 0.000 1.071 54 L CA 0.109 54.863 54.840 -0.143 0.000 0.850 54 L CB 0.262 42.211 42.059 -0.182 0.000 1.040 54 L HN 0.580 nan 8.230 nan 0.000 0.475 55 H N -0.281 118.707 119.070 -0.137 0.000 2.953 55 H HA 0.405 4.962 4.556 0.001 0.000 0.290 55 H C -1.534 173.780 175.328 -0.024 0.000 1.113 55 H CA -0.461 55.513 56.048 -0.124 0.000 1.454 55 H CB 1.372 31.018 29.762 -0.192 0.000 1.525 55 H HN 0.064 nan 8.280 nan 0.000 0.505 56 C N 6.291 125.662 119.300 0.117 0.000 2.832 56 C HA 0.214 4.675 4.460 0.001 0.000 0.383 56 C C -0.988 174.157 174.990 0.259 0.000 1.046 56 C CA -0.570 58.610 59.018 0.269 0.000 1.242 56 C CB 0.345 28.227 27.740 0.237 0.000 1.693 56 C HN 0.906 nan 8.230 nan 0.000 0.497 57 H N 5.524 124.722 119.070 0.213 0.000 3.004 57 H HA 0.083 4.640 4.556 0.001 0.000 0.267 57 H C 1.006 176.410 175.328 0.127 0.000 1.165 57 H CA 0.032 56.169 56.048 0.149 0.000 1.450 57 H CB 1.358 31.180 29.762 0.100 0.000 1.488 57 H HN 0.716 nan 8.280 nan 0.000 0.478 58 L N 4.158 125.455 121.223 0.123 0.000 2.079 58 L HA -0.213 4.127 4.340 0.001 0.000 0.210 58 L C 1.666 178.526 176.870 -0.016 0.000 1.081 58 L CA 1.851 56.541 54.840 -0.249 0.000 0.752 58 L CB -0.352 41.313 42.059 -0.656 0.000 0.896 58 L HN 0.623 nan 8.230 nan 0.000 0.433 59 D N -1.012 119.487 120.400 0.165 0.000 2.350 59 D HA -0.173 4.468 4.640 0.001 0.000 0.216 59 D C 1.375 178.046 176.300 0.618 0.000 0.968 59 D CA 0.968 55.259 54.000 0.485 0.000 0.894 59 D CB -0.372 40.768 40.800 0.567 0.000 0.909 59 D HN 0.451 nan 8.370 nan 0.000 0.520 60 L N 0.102 121.540 121.223 0.358 0.000 3.218 60 L HA 0.256 4.597 4.340 0.001 0.000 0.279 60 L C -0.382 176.420 176.870 -0.113 0.000 1.287 60 L CA -0.184 54.789 54.840 0.221 0.000 1.024 60 L CB 0.681 42.779 42.059 0.064 0.000 1.409 60 L HN -0.209 nan 8.230 nan 0.000 0.580 61 T N 1.611 116.168 114.554 0.006 0.000 2.788 61 T HA 0.637 4.988 4.350 0.001 0.000 0.296 61 T C -0.650 174.032 174.700 -0.030 0.000 1.009 61 T CA -0.179 61.869 62.100 -0.085 0.000 0.949 61 T CB 0.518 69.407 68.868 0.036 0.000 0.946 61 T HN 0.162 nan 8.240 nan 0.000 0.453 62 F N -0.487 119.509 119.950 0.077 0.000 2.719 62 F HA 0.678 5.206 4.527 0.001 0.000 0.309 62 F C -0.009 175.893 175.800 0.169 0.000 1.138 62 F CA -1.555 56.479 58.000 0.057 0.000 0.943 62 F CB 0.475 39.575 39.000 0.167 0.000 1.304 62 F HN 0.419 nan 8.300 nan 0.000 0.445 63 S N 0.862 116.822 115.700 0.434 0.000 2.632 63 S HA 0.639 5.109 4.470 0.001 0.000 0.267 63 S C 1.047 175.942 174.600 0.492 0.000 1.276 63 S CA -0.232 58.189 58.200 0.368 0.000 0.998 63 S CB 1.374 64.738 63.200 0.272 0.000 0.953 63 S HN 1.397 nan 8.310 nan 0.000 0.547 64 A N 0.589 123.617 122.820 0.346 0.000 1.908 64 A HA -0.141 4.179 4.320 0.001 0.000 0.218 64 A C 2.144 179.906 177.584 0.296 0.000 1.181 64 A CA 1.800 54.035 52.037 0.331 0.000 0.627 64 A CB -1.216 17.915 19.000 0.217 0.000 0.818 64 A HN 1.026 nan 8.150 nan 0.000 0.445 65 E N -1.323 118.997 120.200 0.200 0.000 2.077 65 E HA -0.213 4.138 4.350 0.001 0.000 0.193 65 E C 1.814 178.450 176.600 0.059 0.000 0.989 65 E CA 1.324 57.776 56.400 0.086 0.000 0.800 65 E CB -0.307 29.396 29.700 0.005 0.000 0.746 65 E HN 0.596 nan 8.360 nan 0.000 0.452 66 F N 0.479 120.432 119.950 0.006 0.000 2.095 66 F HA -0.209 4.318 4.527 0.001 0.000 0.298 66 F C 1.965 177.839 175.800 0.124 0.000 1.104 66 F CA 1.783 59.792 58.000 0.015 0.000 1.232 66 F CB -0.470 38.605 39.000 0.126 0.000 0.987 66 F HN 0.116 nan 8.300 nan 0.000 0.475 67 F N 0.703 120.758 119.950 0.174 0.000 2.102 67 F HA -0.178 4.349 4.527 0.001 0.000 0.298 67 F C 1.951 177.680 175.800 -0.118 0.000 1.105 67 F CA 1.823 59.786 58.000 -0.061 0.000 1.239 67 F CB -0.578 38.380 39.000 -0.070 0.000 0.991 67 F HN -0.051 nan 8.300 nan 0.000 0.474 68 L N 0.280 121.539 121.223 0.059 0.000 2.046 68 L HA -0.253 4.087 4.340 0.001 0.000 0.208 68 L C 2.548 179.274 176.870 -0.240 0.000 1.077 68 L CA 1.824 56.627 54.840 -0.062 0.000 0.747 68 L CB -0.851 41.230 42.059 0.038 0.000 0.896 68 L HN 0.107 nan 8.230 nan 0.000 0.432 69 K N -0.238 119.976 120.400 -0.310 0.000 2.020 69 K HA -0.249 4.072 4.320 0.001 0.000 0.212 69 K C 2.025 178.227 176.600 -0.663 0.000 1.050 69 K CA 2.167 58.157 56.287 -0.495 0.000 0.929 69 K CB -0.324 31.814 32.500 -0.604 0.000 0.714 69 K HN 0.223 nan 8.250 nan 0.000 0.443 70 W N 0.219 121.118 121.300 -0.668 0.000 2.418 70 W HA 0.018 4.678 4.660 0.001 0.000 0.292 70 W C 2.414 178.530 176.519 -0.671 0.000 1.213 70 W CA 0.952 57.855 57.345 -0.735 0.000 1.283 70 W CB -0.238 28.811 29.460 -0.685 0.000 1.119 70 W HN 0.241 nan 8.180 nan 0.000 0.542 71 A N 0.569 123.102 122.820 -0.479 0.000 1.902 71 A HA -0.188 4.133 4.320 0.001 0.000 0.217 71 A C 2.102 179.555 177.584 -0.219 0.000 1.181 71 A CA 1.428 53.227 52.037 -0.396 0.000 0.623 71 A CB -0.532 18.183 19.000 -0.475 0.000 0.818 71 A HN 0.107 nan 8.150 nan 0.000 0.443 72 R N -0.103 120.251 120.500 -0.244 0.000 2.073 72 R HA -0.122 4.219 4.340 0.001 0.000 0.234 72 R C 2.197 178.357 176.300 -0.235 0.000 1.134 72 R CA 1.702 57.681 56.100 -0.202 0.000 0.952 72 R CB -0.804 29.378 30.300 -0.198 0.000 0.850 72 R HN 0.717 nan 8.270 nan 0.000 0.433 73 K N 0.091 120.263 120.400 -0.379 0.000 2.063 73 K HA -0.165 4.155 4.320 0.001 0.000 0.208 73 K C 1.321 177.771 176.600 -0.250 0.000 1.048 73 K CA 1.418 57.449 56.287 -0.428 0.000 0.928 73 K CB -0.122 31.911 32.500 -0.778 0.000 0.713 73 K HN 0.083 nan 8.250 nan 0.000 0.442 74 Y N 1.032 121.244 120.300 -0.146 0.000 2.529 74 Y HA 0.069 4.620 4.550 0.001 0.000 0.290 74 Y C 0.363 176.193 175.900 -0.116 0.000 1.177 74 Y CA 0.005 58.028 58.100 -0.128 0.000 1.305 74 Y CB -0.788 37.569 38.460 -0.171 0.000 1.047 74 Y HN 0.226 nan 8.280 nan 0.000 0.522 75 N N 0.279 118.985 118.700 0.011 0.000 2.714 75 N HA -0.232 4.509 4.740 0.001 0.000 0.252 75 N C 0.527 176.040 175.510 0.006 0.000 1.014 75 N CA 0.416 53.459 53.050 -0.012 0.000 0.735 75 N CB -1.134 37.345 38.487 -0.013 0.000 0.924 75 N HN 0.434 nan 8.380 nan 0.000 0.540 76 L N -0.873 120.358 121.223 0.013 0.000 2.109 76 L HA -0.079 4.261 4.340 0.001 0.000 0.207 76 L C 0.779 177.674 176.870 0.042 0.000 1.086 76 L CA 1.097 55.965 54.840 0.046 0.000 0.760 76 L CB -0.114 41.987 42.059 0.071 0.000 0.910 76 L HN 0.320 nan 8.230 nan 0.000 0.437 77 Q N -0.983 118.831 119.800 0.024 0.000 3.316 77 Q HA 0.188 4.528 4.340 0.001 0.000 0.295 77 Q C -1.904 174.091 176.000 -0.008 0.000 0.805 77 Q CA -1.011 54.791 55.803 -0.001 0.000 0.914 77 Q CB 0.815 29.561 28.738 0.014 0.000 1.514 77 Q HN 0.150 nan 8.270 nan 0.000 0.387 78 P HA -0.140 nan 4.420 nan 0.000 0.221 78 P C 0.220 177.510 177.300 -0.017 0.000 1.145 78 P CA 1.166 64.254 63.100 -0.019 0.000 0.795 78 P CB 0.313 32.000 31.700 -0.021 0.000 0.775 79 N N -1.419 117.270 118.700 -0.018 0.000 2.270 79 N HA 0.165 4.906 4.740 0.001 0.000 0.198 79 N C 0.588 176.092 175.510 -0.010 0.000 1.117 79 N CA -0.082 52.959 53.050 -0.015 0.000 0.845 79 N CB -0.144 38.333 38.487 -0.016 0.000 0.980 79 N HN 0.183 nan 8.380 nan 0.000 0.486 80 M N 0.663 120.260 119.600 -0.006 0.000 2.423 80 M HA 0.248 4.728 4.480 0.001 0.000 0.335 80 M C 0.410 176.724 176.300 0.023 0.000 1.177 80 M CA -0.705 54.600 55.300 0.009 0.000 1.038 80 M CB 1.539 34.147 32.600 0.014 0.000 1.641 80 M HN 0.056 nan 8.290 nan 0.000 0.455 81 S N 0.502 116.221 115.700 0.031 0.000 2.600 81 S HA 0.095 4.565 4.470 0.001 0.000 0.265 81 S C 0.435 175.072 174.600 0.062 0.000 1.325 81 S CA -0.535 57.687 58.200 0.037 0.000 1.002 81 S CB 0.676 63.897 63.200 0.035 0.000 0.921 81 S HN 0.687 nan 8.310 nan 0.000 0.554 82 D N 1.064 121.499 120.400 0.059 0.000 2.116 82 D HA -0.119 4.522 4.640 0.001 0.000 0.193 82 D C 1.381 177.751 176.300 0.118 0.000 0.998 82 D CA 1.692 55.744 54.000 0.087 0.000 0.836 82 D CB -0.467 40.374 40.800 0.067 0.000 0.951 82 D HN 0.644 nan 8.370 nan 0.000 0.449 83 D N 0.389 120.845 120.400 0.092 0.000 2.144 83 D HA -0.111 4.530 4.640 0.001 0.000 0.199 83 D C 1.952 178.319 176.300 0.113 0.000 0.984 83 D CA 0.698 54.756 54.000 0.098 0.000 0.834 83 D CB -0.213 40.630 40.800 0.071 0.000 0.955 83 D HN 0.388 nan 8.370 nan 0.000 0.465 84 E N 0.095 120.355 120.200 0.101 0.000 2.106 84 E HA -0.093 4.258 4.350 0.001 0.000 0.192 84 E C 2.301 179.003 176.600 0.169 0.000 0.984 84 E CA 0.367 56.831 56.400 0.106 0.000 0.806 84 E CB 0.031 29.773 29.700 0.068 0.000 0.750 84 E HN 0.298 nan 8.360 nan 0.000 0.458 85 I N 0.909 121.603 120.570 0.207 0.000 2.179 85 I HA -0.310 3.861 4.170 0.001 0.000 0.242 85 I C 2.251 178.650 176.117 0.469 0.000 1.088 85 I CA 1.084 62.605 61.300 0.368 0.000 1.357 85 I CB -0.283 37.932 38.000 0.358 0.000 1.051 85 I HN 0.132 nan 8.210 nan 0.000 0.409 86 L N 0.233 121.649 121.223 0.323 0.000 2.012 86 L HA -0.271 4.070 4.340 0.001 0.000 0.210 86 L C 2.269 179.260 176.870 0.203 0.000 1.073 86 L CA 1.827 56.817 54.840 0.250 0.000 0.748 86 L CB -0.822 41.350 42.059 0.188 0.000 0.891 86 L HN 0.281 nan 8.230 nan 0.000 0.431 87 D N -0.687 119.814 120.400 0.170 0.000 2.104 87 D HA -0.283 4.358 4.640 0.001 0.000 0.194 87 D C 2.113 178.480 176.300 0.111 0.000 0.994 87 D CA 1.508 55.580 54.000 0.119 0.000 0.830 87 D CB 0.064 40.921 40.800 0.094 0.000 0.959 87 D HN 0.352 nan 8.370 nan 0.000 0.452 88 H N -1.817 117.278 119.070 0.042 0.000 2.319 88 H HA -0.161 4.396 4.556 0.001 0.000 0.299 88 H C 1.289 176.532 175.328 -0.141 0.000 1.092 88 H CA 2.017 58.010 56.048 -0.092 0.000 1.302 88 H CB -0.130 29.508 29.762 -0.207 0.000 1.373 88 H HN 0.298 nan 8.280 nan 0.000 0.497 89 Y N -0.911 119.454 120.300 0.109 0.000 2.479 89 Y HA 0.241 4.792 4.550 0.001 0.000 0.283 89 Y C 0.762 176.662 175.900 -0.000 0.000 1.109 89 Y CA -0.039 58.092 58.100 0.051 0.000 1.239 89 Y CB 0.588 39.154 38.460 0.178 0.000 1.108 89 Y HN 0.050 nan 8.280 nan 0.000 0.548 90 L N -1.893 119.429 121.223 0.164 0.000 2.421 90 L HA 0.338 4.678 4.340 0.001 0.000 0.267 90 L C -1.112 175.915 176.870 0.262 0.000 1.036 90 L CA -0.835 54.102 54.840 0.161 0.000 0.829 90 L CB 1.044 43.161 42.059 0.096 0.000 1.437 90 L HN -0.138 nan 8.230 nan 0.000 0.488 91 F N 0.211 120.256 119.950 0.159 0.000 2.646 91 F HA 0.196 4.723 4.527 0.001 0.000 0.336 91 F C 0.696 176.690 175.800 0.325 0.000 1.437 91 F CA -0.386 57.771 58.000 0.262 0.000 1.142 91 F CB 0.601 39.852 39.000 0.419 0.000 1.530 91 F HN 0.458 nan 8.300 nan 0.000 0.591 92 T N -1.852 112.773 114.554 0.118 0.000 3.023 92 T HA 0.324 4.674 4.350 0.001 0.000 0.253 92 T C 0.410 175.113 174.700 0.004 0.000 1.038 92 T CA -0.014 62.168 62.100 0.136 0.000 0.962 92 T CB 0.029 68.974 68.868 0.128 0.000 1.018 92 T HN 0.002 nan 8.240 nan 0.000 0.521 93 K N 1.992 122.308 120.400 -0.140 0.000 2.164 93 K HA 0.572 4.893 4.320 0.001 0.000 0.258 93 K C -0.206 176.283 176.600 -0.185 0.000 0.951 93 K CA -0.616 55.591 56.287 -0.135 0.000 0.844 93 K CB 1.481 33.909 32.500 -0.121 0.000 1.099 93 K HN 0.310 nan 8.250 nan 0.000 0.435 94 E N -0.136 120.003 120.200 -0.102 0.000 2.408 94 E HA 0.305 4.656 4.350 0.001 0.000 0.259 94 E C 0.649 177.200 176.600 -0.082 0.000 1.110 94 E CA 0.853 57.204 56.400 -0.082 0.000 0.929 94 E CB 0.393 30.063 29.700 -0.050 0.000 0.971 94 E HN 0.748 nan 8.360 nan 0.000 0.438 95 G N 1.270 110.040 108.800 -0.051 0.000 2.179 95 G HA2 -0.224 3.737 3.960 0.001 0.000 0.220 95 G HA3 -0.224 3.737 3.960 0.001 0.000 0.220 95 G C 0.011 174.905 174.900 -0.010 0.000 0.990 95 G CA -0.112 44.971 45.100 -0.029 0.000 0.646 95 G HN 0.352 nan 8.290 nan 0.000 0.517 96 K N 0.483 120.877 120.400 -0.011 0.000 2.245 96 K HA 0.712 5.033 4.320 0.001 0.000 0.234 96 K C 0.565 177.310 176.600 0.240 0.000 1.021 96 K CA -0.023 56.307 56.287 0.072 0.000 0.898 96 K CB 1.654 34.128 32.500 -0.044 0.000 1.163 96 K HN 0.400 nan 8.250 nan 0.000 0.459 97 S N -0.054 115.814 115.700 0.280 0.000 2.693 97 S HA 0.124 4.594 4.470 0.001 0.000 0.276 97 S C 1.009 175.758 174.600 0.250 0.000 1.192 97 S CA -0.686 57.646 58.200 0.221 0.000 0.994 97 S CB 0.846 64.129 63.200 0.139 0.000 1.012 97 S HN 0.643 nan 8.310 nan 0.000 0.550 98 L N 1.864 123.157 121.223 0.117 0.000 2.017 98 L HA 0.118 4.458 4.340 0.001 0.000 0.208 98 L C 2.641 179.571 176.870 0.100 0.000 1.073 98 L CA 2.516 57.387 54.840 0.053 0.000 0.745 98 L CB -1.582 40.480 42.059 0.004 0.000 0.894 98 L HN 0.935 nan 8.230 nan 0.000 0.432 99 A N -0.416 122.459 122.820 0.092 0.000 1.915 99 A HA -0.348 3.972 4.320 0.001 0.000 0.220 99 A C 2.286 179.930 177.584 0.100 0.000 1.198 99 A CA 2.295 54.383 52.037 0.085 0.000 0.647 99 A CB -0.928 18.115 19.000 0.072 0.000 0.825 99 A HN 0.645 nan 8.150 nan 0.000 0.456 100 E N -1.203 119.095 120.200 0.164 0.000 2.112 100 E HA -0.096 4.255 4.350 0.001 0.000 0.190 100 E C 1.615 178.328 176.600 0.189 0.000 0.979 100 E CA 1.135 57.664 56.400 0.215 0.000 0.814 100 E CB -0.488 29.409 29.700 0.328 0.000 0.762 100 E HN 0.569 nan 8.360 nan 0.000 0.460 101 F N 0.707 120.557 119.950 -0.166 0.000 2.095 101 F HA -0.192 4.335 4.527 0.001 0.000 0.298 101 F C 1.702 177.367 175.800 -0.226 0.000 1.104 101 F CA 1.365 59.002 58.000 -0.605 0.000 1.232 101 F CB -0.188 38.185 39.000 -1.044 0.000 0.987 101 F HN 0.043 nan 8.300 nan 0.000 0.475 102 I N 0.823 121.349 120.570 -0.073 0.000 2.163 102 I HA -0.297 3.873 4.170 0.001 0.000 0.243 102 I C 2.607 178.659 176.117 -0.108 0.000 1.085 102 I CA 1.545 62.791 61.300 -0.091 0.000 1.347 102 I CB -1.610 36.412 38.000 0.037 0.000 1.044 102 I HN 0.241 nan 8.210 nan 0.000 0.408 103 R N 1.030 121.504 120.500 -0.044 0.000 2.091 103 R HA -0.184 4.156 4.340 0.001 0.000 0.238 103 R C 2.279 178.561 176.300 -0.029 0.000 1.136 103 R CA 1.562 57.654 56.100 -0.013 0.000 0.959 103 R CB 0.015 30.324 30.300 0.016 0.000 0.856 103 R HN 0.325 nan 8.270 nan 0.000 0.437 104 K N -0.427 119.933 120.400 -0.067 0.000 2.103 104 K HA -0.005 4.315 4.320 0.001 0.000 0.204 104 K C 2.070 178.644 176.600 -0.044 0.000 1.052 104 K CA 0.982 57.249 56.287 -0.033 0.000 0.945 104 K CB -0.046 32.473 32.500 0.032 0.000 0.722 104 K HN 0.179 nan 8.250 nan 0.000 0.443 105 A N 1.587 124.247 122.820 -0.267 0.000 1.892 105 A HA -0.200 4.121 4.320 0.001 0.000 0.218 105 A C 2.117 179.830 177.584 0.216 0.000 1.188 105 A CA 1.513 53.459 52.037 -0.151 0.000 0.631 105 A CB -0.657 18.031 19.000 -0.519 0.000 0.822 105 A HN 0.187 nan 8.150 nan 0.000 0.447 106 I N 0.409 121.072 120.570 0.155 0.000 2.286 106 I HA -0.254 3.916 4.170 0.001 0.000 0.248 106 I C 2.931 179.133 176.117 0.142 0.000 1.115 106 I CA 1.504 62.915 61.300 0.186 0.000 1.392 106 I CB -0.191 37.877 38.000 0.114 0.000 1.065 106 I HN 0.543 nan 8.210 nan 0.000 0.418 107 S N 0.494 116.276 115.700 0.138 0.000 2.370 107 S HA -0.169 4.302 4.470 0.001 0.000 0.226 107 S C 2.057 176.855 174.600 0.330 0.000 1.033 107 S CA 1.533 59.854 58.200 0.202 0.000 1.011 107 S CB -0.933 62.352 63.200 0.141 0.000 0.852 107 S HN 0.238 nan 8.310 nan 0.000 0.457 108 V N 3.037 123.156 119.914 0.341 0.000 2.469 108 V HA -0.146 3.974 4.120 0.001 0.000 0.251 108 V C 2.995 179.199 176.094 0.183 0.000 1.064 108 V CA 1.928 64.424 62.300 0.327 0.000 1.066 108 V CB -1.240 30.820 31.823 0.395 0.000 0.667 108 V HN 0.868 nan 8.190 nan 0.000 0.461 109 S N -0.337 115.464 115.700 0.169 0.000 2.547 109 S HA -0.207 4.264 4.470 0.001 0.000 0.235 109 S C 1.554 176.189 174.600 0.058 0.000 0.980 109 S CA 1.312 59.555 58.200 0.071 0.000 0.941 109 S CB -0.543 62.422 63.200 -0.392 0.000 0.763 109 S HN 0.650 nan 8.310 nan 0.000 0.532 110 D N 1.082 121.510 120.400 0.047 0.000 2.263 110 D HA -0.023 4.617 4.640 0.001 0.000 0.208 110 D C 1.361 177.557 176.300 -0.175 0.000 0.971 110 D CA 0.599 54.644 54.000 0.075 0.000 0.867 110 D CB -0.299 40.570 40.800 0.114 0.000 0.929 110 D HN 0.365 nan 8.370 nan 0.000 0.492 111 L N -0.258 120.695 121.223 -0.450 0.000 2.478 111 L HA 0.009 4.350 4.340 0.001 0.000 0.223 111 L C 0.307 176.447 176.870 -1.217 0.000 1.140 111 L CA 0.450 54.716 54.840 -0.956 0.000 0.842 111 L CB -0.433 40.884 42.059 -1.238 0.000 0.953 111 L HN 0.093 nan 8.230 nan 0.000 0.452 112 Y N -0.144 119.824 120.300 -0.554 0.000 2.734 112 Y HA 0.042 4.592 4.550 0.001 0.000 0.353 112 Y C 1.571 177.222 175.900 -0.416 0.000 1.244 112 Y CA 0.126 58.018 58.100 -0.345 0.000 1.950 112 Y CB -0.737 37.651 38.460 -0.120 0.000 2.028 112 Y HN 0.054 nan 8.280 nan 0.000 0.421 113 R N 0.371 120.501 120.500 -0.617 0.000 2.237 113 R HA 0.096 4.436 4.340 0.001 0.000 0.195 113 R C -0.296 175.691 176.300 -0.521 0.000 0.956 113 R CA 0.852 56.415 56.100 -0.894 0.000 1.029 113 R CB 0.368 29.905 30.300 -1.272 0.000 0.972 113 R HN 0.591 nan 8.270 nan 0.000 0.493 114 D N -3.902 116.277 120.400 -0.369 0.000 2.692 114 D HA 0.014 4.655 4.640 0.001 0.000 0.290 114 D C -0.253 175.812 176.300 -0.390 0.000 1.281 114 D CA -0.761 52.994 54.000 -0.408 0.000 0.804 114 D CB -0.010 40.694 40.800 -0.159 0.000 1.331 114 D HN -0.213 nan 8.370 nan 0.000 0.432 115 Y N -0.183 120.122 120.300 0.008 0.000 2.457 115 Y HA 0.080 4.630 4.550 0.001 0.000 0.292 115 Y C 1.459 177.335 175.900 -0.039 0.000 1.125 115 Y CA 0.501 58.580 58.100 -0.034 0.000 1.254 115 Y CB -0.361 38.078 38.460 -0.036 0.000 1.012 115 Y HN 0.339 nan 8.280 nan 0.000 0.555 116 D N -0.109 120.353 120.400 0.104 0.000 2.097 116 D HA -0.202 4.439 4.640 0.001 0.000 0.195 116 D C 1.985 178.272 176.300 -0.023 0.000 0.989 116 D CA 1.145 55.221 54.000 0.125 0.000 0.827 116 D CB -0.699 40.250 40.800 0.249 0.000 0.966 116 D HN 0.297 nan 8.370 nan 0.000 0.456 117 F N 1.499 121.179 119.950 -0.450 0.000 2.095 117 F HA -0.183 4.344 4.527 0.001 0.000 0.298 117 F C 2.168 177.716 175.800 -0.421 0.000 1.104 117 F CA 1.247 58.670 58.000 -0.961 0.000 1.232 117 F CB -0.308 38.111 39.000 -0.968 0.000 0.987 117 F HN -0.119 nan 8.300 nan 0.000 0.475 118 I N 0.180 120.583 120.570 -0.279 0.000 2.179 118 I HA -0.288 3.882 4.170 0.001 0.000 0.242 118 I C 2.338 178.214 176.117 -0.401 0.000 1.088 118 I CA 1.739 62.807 61.300 -0.386 0.000 1.357 118 I CB -0.638 37.112 38.000 -0.417 0.000 1.051 118 I HN 0.195 nan 8.210 nan 0.000 0.409 119 E N 0.521 120.585 120.200 -0.226 0.000 2.058 119 E HA -0.299 4.051 4.350 0.001 0.000 0.194 119 E C 1.705 178.275 176.600 -0.050 0.000 0.997 119 E CA 1.866 58.199 56.400 -0.112 0.000 0.801 119 E CB -0.109 29.576 29.700 -0.024 0.000 0.746 119 E HN 0.411 nan 8.360 nan 0.000 0.450 120 D N -0.043 120.362 120.400 0.008 0.000 2.149 120 D HA -0.123 4.518 4.640 0.001 0.000 0.201 120 D C 1.857 178.310 176.300 0.254 0.000 0.972 120 D CA 0.318 54.489 54.000 0.286 0.000 0.835 120 D CB 0.034 41.198 40.800 0.606 0.000 0.966 120 D HN -0.001 nan 8.370 nan 0.000 0.476 121 L N 0.670 121.786 121.223 -0.178 0.000 1.971 121 L HA -0.176 4.164 4.340 0.001 0.000 0.215 121 L C 2.183 178.900 176.870 -0.256 0.000 1.072 121 L CA 2.441 56.956 54.840 -0.542 0.000 0.758 121 L CB -1.026 40.691 42.059 -0.571 0.000 0.889 121 L HN 0.070 nan 8.230 nan 0.000 0.433 122 A N -0.563 122.199 122.820 -0.097 0.000 1.883 122 A HA -0.301 4.020 4.320 0.001 0.000 0.217 122 A C 2.456 180.004 177.584 -0.060 0.000 1.186 122 A CA 2.232 54.244 52.037 -0.042 0.000 0.624 122 A CB -0.806 18.239 19.000 0.075 0.000 0.822 122 A HN 0.569 nan 8.150 nan 0.000 0.444 123 K N -1.413 118.948 120.400 -0.065 0.000 2.020 123 K HA -0.236 4.084 4.320 0.001 0.000 0.212 123 K C 1.858 178.332 176.600 -0.211 0.000 1.050 123 K CA 2.042 58.233 56.287 -0.159 0.000 0.929 123 K CB -0.377 31.994 32.500 -0.214 0.000 0.714 123 K HN 0.644 nan 8.250 nan 0.000 0.443 124 W N 0.363 121.656 121.300 -0.011 0.000 2.519 124 W HA 0.035 4.695 4.660 0.001 0.000 0.266 124 W C 2.345 178.866 176.519 0.004 0.000 1.253 124 W CA 0.692 58.047 57.345 0.016 0.000 1.274 124 W CB -0.022 29.469 29.460 0.052 0.000 1.114 124 W HN 0.279 nan 8.180 nan 0.000 0.596 125 A N -0.156 122.727 122.820 0.106 0.000 1.898 125 A HA -0.138 4.183 4.320 0.001 0.000 0.216 125 A C 1.975 179.742 177.584 0.305 0.000 1.181 125 A CA 1.891 54.002 52.037 0.122 0.000 0.620 125 A CB -1.038 17.864 19.000 -0.164 0.000 0.819 125 A HN 0.057 nan 8.150 nan 0.000 0.442 126 V N 0.378 120.437 119.914 0.242 0.000 2.295 126 V HA -0.279 3.841 4.120 0.001 0.000 0.246 126 V C 2.435 178.655 176.094 0.208 0.000 1.049 126 V CA 2.078 64.537 62.300 0.265 0.000 1.024 126 V CB -0.755 31.163 31.823 0.159 0.000 0.648 126 V HN 0.568 nan 8.190 nan 0.000 0.447 127 I N -0.165 120.476 120.570 0.119 0.000 2.163 127 I HA -0.214 3.956 4.170 0.001 0.000 0.243 127 I C 2.673 178.977 176.117 0.311 0.000 1.085 127 I CA 1.469 62.856 61.300 0.146 0.000 1.347 127 I CB -0.463 37.507 38.000 -0.051 0.000 1.044 127 I HN 0.333 nan 8.210 nan 0.000 0.408 128 E N 0.885 121.281 120.200 0.326 0.000 2.106 128 E HA -0.173 4.177 4.350 0.001 0.000 0.192 128 E C 2.130 178.874 176.600 0.240 0.000 0.984 128 E CA 0.927 57.508 56.400 0.301 0.000 0.806 128 E CB -0.236 29.641 29.700 0.296 0.000 0.750 128 E HN 0.411 nan 8.360 nan 0.000 0.458 129 K N 0.636 121.183 120.400 0.245 0.000 2.026 129 K HA -0.156 4.164 4.320 0.001 0.000 0.208 129 K C 2.187 178.876 176.600 0.147 0.000 1.048 129 K CA 0.932 57.320 56.287 0.168 0.000 0.929 129 K CB -0.892 31.691 32.500 0.138 0.000 0.713 129 K HN 0.245 nan 8.250 nan 0.000 0.439 130 Y N 2.428 122.788 120.300 0.101 0.000 2.114 130 Y HA -0.282 4.269 4.550 0.001 0.000 0.282 130 Y C 1.953 177.916 175.900 0.104 0.000 1.165 130 Y CA 1.959 60.117 58.100 0.097 0.000 1.148 130 Y CB -0.137 38.371 38.460 0.080 0.000 0.972 130 Y HN -0.017 nan 8.280 nan 0.000 0.504 131 K N -0.042 120.364 120.400 0.010 0.000 2.147 131 K HA -0.147 4.174 4.320 0.001 0.000 0.205 131 K C 1.783 178.331 176.600 -0.085 0.000 1.049 131 K CA 1.306 57.547 56.287 -0.077 0.000 0.936 131 K CB -0.096 32.494 32.500 0.150 0.000 0.722 131 K HN 0.374 nan 8.250 nan 0.000 0.446 132 E N -0.196 119.995 120.200 -0.016 0.000 2.409 132 E HA -0.075 4.276 4.350 0.001 0.000 0.198 132 E C 0.910 177.445 176.600 -0.108 0.000 1.024 132 E CA 0.832 57.212 56.400 -0.034 0.000 0.861 132 E CB 0.173 29.874 29.700 0.001 0.000 0.788 132 E HN 0.515 nan 8.360 nan 0.000 0.521 133 G N 1.053 109.786 108.800 -0.111 0.000 2.149 133 G HA2 -0.259 3.701 3.960 0.001 0.000 0.235 133 G HA3 -0.259 3.701 3.960 0.001 0.000 0.235 133 G C 0.238 175.170 174.900 0.052 0.000 1.018 133 G CA 0.296 45.418 45.100 0.037 0.000 0.728 133 G HN 0.140 nan 8.290 nan 0.000 0.508 134 V N 0.865 120.764 119.914 -0.025 0.000 2.461 134 V HA 0.396 4.517 4.120 0.001 0.000 0.275 134 V C 1.682 177.745 176.094 -0.052 0.000 1.047 134 V CA 0.267 62.531 62.300 -0.060 0.000 0.955 134 V CB 1.438 33.231 31.823 -0.050 0.000 0.988 134 V HN 0.913 nan 8.190 nan 0.000 0.471 135 V N 3.005 122.833 119.914 -0.142 0.000 3.523 135 V HA 0.437 4.558 4.120 0.001 0.000 0.255 135 V C 0.164 176.299 176.094 0.069 0.000 1.226 135 V CA 0.360 62.599 62.300 -0.103 0.000 1.092 135 V CB 0.583 32.144 31.823 -0.437 0.000 0.817 135 V HN 0.532 nan 8.190 nan 0.000 0.458 136 L N 1.654 122.900 121.223 0.038 0.000 2.482 136 L HA 0.844 5.185 4.340 0.001 0.000 0.269 136 L C -1.013 175.848 176.870 -0.014 0.000 0.967 136 L CA -0.806 54.082 54.840 0.080 0.000 0.851 136 L CB 1.922 44.065 42.059 0.139 0.000 1.242 136 L HN 0.307 nan 8.230 nan 0.000 0.404 137 M N 4.159 123.724 119.600 -0.059 0.000 2.093 137 M HA 0.470 4.950 4.480 0.001 0.000 0.297 137 M C -1.187 174.974 176.300 -0.232 0.000 0.938 137 M CA -0.030 55.129 55.300 -0.235 0.000 0.920 137 M CB 1.366 33.738 32.600 -0.379 0.000 1.517 137 M HN 0.562 nan 8.290 nan 0.000 0.427 138 E N 4.237 124.316 120.200 -0.201 0.000 2.105 138 E HA 0.271 4.622 4.350 0.001 0.000 0.285 138 E C -1.301 175.228 176.600 -0.119 0.000 1.055 138 E CA -0.103 56.234 56.400 -0.105 0.000 0.843 138 E CB 0.645 30.287 29.700 -0.096 0.000 1.067 138 E HN 0.469 nan 8.360 nan 0.000 0.398 139 F N 2.860 122.839 119.950 0.048 0.000 2.399 139 F HA 0.321 4.848 4.527 0.001 0.000 0.334 139 F C 0.843 176.669 175.800 0.044 0.000 1.097 139 F CA -0.816 57.203 58.000 0.031 0.000 1.076 139 F CB 1.061 40.082 39.000 0.035 0.000 1.162 139 F HN 0.307 nan 8.300 nan 0.000 0.495 140 R N 3.053 123.673 120.500 0.199 0.000 2.637 140 R HA 0.728 5.068 4.340 0.001 0.000 0.291 140 R C -1.919 174.439 176.300 0.097 0.000 0.963 140 R CA -0.794 55.344 56.100 0.063 0.000 0.901 140 R CB 1.854 32.045 30.300 -0.182 0.000 1.160 140 R HN 0.735 nan 8.270 nan 0.000 0.457 141 Y N -1.467 118.807 120.300 -0.043 0.000 2.588 141 Y HA 0.542 5.093 4.550 0.001 0.000 0.343 141 Y C -1.252 174.643 175.900 -0.008 0.000 1.065 141 Y CA -1.192 56.869 58.100 -0.065 0.000 1.038 141 Y CB 2.145 40.429 38.460 -0.293 0.000 1.297 141 Y HN 0.621 nan 8.280 nan 0.000 0.467 142 S N 3.388 119.114 115.700 0.044 0.000 2.423 142 S HA 0.404 4.875 4.470 0.001 0.000 0.317 142 S C -2.086 172.553 174.600 0.064 0.000 1.065 142 S CA -1.682 56.484 58.200 -0.057 0.000 1.111 142 S CB 0.763 63.981 63.200 0.031 0.000 0.968 142 S HN 0.631 nan 8.310 nan 0.000 0.474 143 P HA -0.148 nan 4.420 nan 0.000 0.216 143 P C 1.756 179.029 177.300 -0.046 0.000 1.150 143 P CA 1.650 64.705 63.100 -0.076 0.000 0.843 143 P CB -0.144 31.202 31.700 -0.589 0.000 0.787 144 T N -3.571 110.949 114.554 -0.058 0.000 2.777 144 T HA -0.192 4.159 4.350 0.001 0.000 0.266 144 T C 1.718 176.452 174.700 0.057 0.000 1.040 144 T CA 0.761 62.856 62.100 -0.009 0.000 1.141 144 T CB -1.470 67.394 68.868 -0.007 0.000 0.868 144 T HN -0.051 nan 8.240 nan 0.000 0.444 145 F N 2.473 122.402 119.950 -0.034 0.000 2.069 145 F HA -0.072 4.455 4.527 0.001 0.000 0.298 145 F C 2.293 178.058 175.800 -0.058 0.000 1.113 145 F CA 1.243 59.234 58.000 -0.016 0.000 1.214 145 F CB -0.712 38.296 39.000 0.014 0.000 0.978 145 F HN 0.029 nan 8.300 nan 0.000 0.474 146 V N 0.322 120.159 119.914 -0.128 0.000 2.295 146 V HA -0.299 3.822 4.120 0.001 0.000 0.246 146 V C 2.583 178.526 176.094 -0.252 0.000 1.049 146 V CA 2.114 64.152 62.300 -0.437 0.000 1.024 146 V CB -1.288 30.416 31.823 -0.197 0.000 0.648 146 V HN 0.579 nan 8.190 nan 0.000 0.447 147 S N 0.786 116.433 115.700 -0.089 0.000 2.453 147 S HA -0.145 4.326 4.470 0.001 0.000 0.231 147 S C 2.109 176.678 174.600 -0.052 0.000 1.005 147 S CA 1.124 59.304 58.200 -0.033 0.000 0.949 147 S CB -0.504 62.697 63.200 0.001 0.000 0.774 147 S HN 0.733 nan 8.310 nan 0.000 0.510 148 S N 3.191 118.835 115.700 -0.093 0.000 2.359 148 S HA -0.198 4.272 4.470 0.001 0.000 0.224 148 S C 2.136 176.664 174.600 -0.120 0.000 1.035 148 S CA 1.601 59.747 58.200 -0.089 0.000 1.018 148 S CB -1.283 61.870 63.200 -0.079 0.000 0.876 148 S HN 0.810 nan 8.310 nan 0.000 0.448 149 S N 0.453 116.070 115.700 -0.138 0.000 2.377 149 S HA 0.056 4.527 4.470 0.001 0.000 0.223 149 S C 1.401 175.717 174.600 -0.474 0.000 1.030 149 S CA 0.560 58.615 58.200 -0.242 0.000 0.970 149 S CB -0.807 62.304 63.200 -0.149 0.000 0.830 149 S HN 0.653 nan 8.310 nan 0.000 0.473 150 Y N 1.559 121.799 120.300 -0.099 0.000 2.531 150 Y HA 0.471 5.022 4.550 0.001 0.000 0.249 150 Y C 1.578 177.436 175.900 -0.070 0.000 1.168 150 Y CA -0.285 57.756 58.100 -0.099 0.000 1.226 150 Y CB 0.453 38.828 38.460 -0.142 0.000 1.177 150 Y HN 0.420 nan 8.280 nan 0.000 0.527 151 G N 1.380 110.187 108.800 0.011 0.000 2.246 151 G HA2 -0.291 3.669 3.960 0.001 0.000 0.273 151 G HA3 -0.291 3.669 3.960 0.001 0.000 0.273 151 G C 0.043 174.980 174.900 0.062 0.000 1.055 151 G CA -0.072 45.040 45.100 0.020 0.000 0.851 151 G HN 0.281 nan 8.290 nan 0.000 0.500 152 L N -0.015 121.249 121.223 0.069 0.000 2.467 152 L HA 0.231 4.571 4.340 0.001 0.000 0.270 152 L C 0.866 177.842 176.870 0.176 0.000 1.205 152 L CA -0.396 54.515 54.840 0.118 0.000 0.828 152 L CB 0.428 42.520 42.059 0.054 0.000 1.101 152 L HN 0.231 nan 8.230 nan 0.000 0.479 153 D N 1.048 121.615 120.400 0.279 0.000 2.343 153 D HA 0.077 4.717 4.640 0.001 0.000 0.255 153 D C 0.995 177.414 176.300 0.197 0.000 1.187 153 D CA -0.397 53.722 54.000 0.198 0.000 0.875 153 D CB 1.691 42.595 40.800 0.173 0.000 1.136 153 D HN 0.333 nan 8.370 nan 0.000 0.469 154 V N 2.512 122.515 119.914 0.148 0.000 2.469 154 V HA -0.171 3.950 4.120 0.001 0.000 0.251 154 V C 1.728 178.017 176.094 0.323 0.000 1.064 154 V CA 1.238 63.611 62.300 0.122 0.000 1.066 154 V CB -0.444 31.284 31.823 -0.158 0.000 0.667 154 V HN 0.407 nan 8.190 nan 0.000 0.461 155 E N 0.781 121.190 120.200 0.349 0.000 2.106 155 E HA -0.060 4.290 4.350 0.001 0.000 0.192 155 E C 2.225 178.932 176.600 0.177 0.000 0.984 155 E CA 1.623 58.227 56.400 0.340 0.000 0.806 155 E CB -0.286 29.564 29.700 0.251 0.000 0.750 155 E HN 0.641 nan 8.360 nan 0.000 0.458 156 L N 0.207 121.450 121.223 0.034 0.000 2.240 156 L HA -0.008 4.332 4.340 0.001 0.000 0.211 156 L C 2.441 179.204 176.870 -0.178 0.000 1.106 156 L CA 0.340 55.024 54.840 -0.261 0.000 0.793 156 L CB -0.211 41.433 42.059 -0.692 0.000 0.927 156 L HN 0.071 nan 8.230 nan 0.000 0.446 157 I N -0.575 120.066 120.570 0.119 0.000 2.202 157 I HA -0.331 3.839 4.170 0.001 0.000 0.242 157 I C 2.621 178.817 176.117 0.131 0.000 1.091 157 I CA 1.321 62.718 61.300 0.162 0.000 1.368 157 I CB -0.306 37.837 38.000 0.238 0.000 1.058 157 I HN 0.279 nan 8.210 nan 0.000 0.410 158 H N 1.608 120.824 119.070 0.243 0.000 2.352 158 H HA -0.155 4.402 4.556 0.001 0.000 0.299 158 H C 2.138 177.522 175.328 0.094 0.000 1.097 158 H CA 1.800 58.028 56.048 0.299 0.000 1.311 158 H CB 0.069 30.056 29.762 0.375 0.000 1.377 158 H HN 0.104 nan 8.280 nan 0.000 0.504 159 K N -0.312 120.068 120.400 -0.032 0.000 2.097 159 K HA -0.091 4.229 4.320 0.001 0.000 0.206 159 K C 2.362 178.882 176.600 -0.134 0.000 1.049 159 K CA 0.921 57.137 56.287 -0.118 0.000 0.933 159 K CB -0.119 32.337 32.500 -0.074 0.000 0.717 159 K HN 0.372 nan 8.250 nan 0.000 0.442 160 A N 0.918 123.653 122.820 -0.141 0.000 1.898 160 A HA -0.125 4.196 4.320 0.001 0.000 0.216 160 A C 1.895 179.360 177.584 -0.197 0.000 1.181 160 A CA 1.172 53.112 52.037 -0.162 0.000 0.620 160 A CB -0.578 18.341 19.000 -0.136 0.000 0.819 160 A HN 0.141 nan 8.150 nan 0.000 0.442 161 F N 0.050 119.891 119.950 -0.181 0.000 2.146 161 F HA -0.074 4.454 4.527 0.001 0.000 0.298 161 F C 2.173 177.843 175.800 -0.217 0.000 1.096 161 F CA 0.974 58.824 58.000 -0.250 0.000 1.275 161 F CB -0.477 38.265 39.000 -0.429 0.000 1.008 161 F HN 0.114 nan 8.300 nan 0.000 0.480 162 I N -0.200 120.320 120.570 -0.084 0.000 2.252 162 I HA -0.308 3.862 4.170 0.001 0.000 0.245 162 I C 2.539 178.615 176.117 -0.069 0.000 1.102 162 I CA 1.358 62.585 61.300 -0.122 0.000 1.385 162 I CB -0.428 37.425 38.000 -0.246 0.000 1.064 162 I HN 0.098 nan 8.210 nan 0.000 0.414 163 K N 1.213 121.569 120.400 -0.073 0.000 2.001 163 K HA -0.146 4.175 4.320 0.001 0.000 0.208 163 K C 2.153 178.726 176.600 -0.045 0.000 1.048 163 K CA 1.659 57.913 56.287 -0.055 0.000 0.932 163 K CB -0.463 32.003 32.500 -0.056 0.000 0.715 163 K HN 0.316 nan 8.250 nan 0.000 0.437 164 G N 1.710 110.483 108.800 -0.044 0.000 2.476 164 G HA2 -0.273 3.688 3.960 0.001 0.000 0.218 164 G HA3 -0.273 3.688 3.960 0.001 0.000 0.218 164 G C 1.546 176.425 174.900 -0.036 0.000 1.164 164 G CA 1.324 46.399 45.100 -0.040 0.000 0.768 164 G HN 0.317 nan 8.290 nan 0.000 0.560 165 I N 0.413 120.980 120.570 -0.006 0.000 2.179 165 I HA -0.157 4.013 4.170 0.001 0.000 0.242 165 I C 2.728 178.837 176.117 -0.014 0.000 1.088 165 I CA 1.583 62.892 61.300 0.015 0.000 1.357 165 I CB -0.190 37.843 38.000 0.056 0.000 1.051 165 I HN 0.146 nan 8.210 nan 0.000 0.409 166 K N 1.246 121.631 120.400 -0.025 0.000 2.026 166 K HA -0.194 4.126 4.320 0.001 0.000 0.208 166 K C 1.756 178.326 176.600 -0.051 0.000 1.048 166 K CA 2.002 58.268 56.287 -0.035 0.000 0.929 166 K CB -0.193 32.287 32.500 -0.033 0.000 0.713 166 K HN 0.441 nan 8.250 nan 0.000 0.439 167 N N 0.080 118.746 118.700 -0.056 0.000 2.188 167 N HA -0.118 4.622 4.740 0.001 0.000 0.184 167 N C 1.840 177.290 175.510 -0.100 0.000 1.018 167 N CA 0.713 53.721 53.050 -0.070 0.000 0.858 167 N CB -0.097 38.351 38.487 -0.064 0.000 0.989 167 N HN 0.222 nan 8.380 nan 0.000 0.426 168 A N 1.210 123.963 122.820 -0.113 0.000 1.902 168 A HA -0.177 4.144 4.320 0.001 0.000 0.217 168 A C 2.427 179.930 177.584 -0.134 0.000 1.181 168 A CA 2.075 54.023 52.037 -0.148 0.000 0.623 168 A CB -1.262 17.652 19.000 -0.143 0.000 0.818 168 A HN 0.461 nan 8.150 nan 0.000 0.443 169 T N -1.765 112.731 114.554 -0.096 0.000 2.788 169 T HA -0.166 4.184 4.350 0.001 0.000 0.268 169 T C 1.587 176.217 174.700 -0.116 0.000 1.044 169 T CA 1.526 63.562 62.100 -0.107 0.000 1.139 169 T CB -0.469 68.344 68.868 -0.092 0.000 0.867 169 T HN 0.626 nan 8.240 nan 0.000 0.454 170 E N 0.795 120.938 120.200 -0.096 0.000 2.051 170 E HA -0.070 4.281 4.350 0.001 0.000 0.192 170 E C 2.129 178.670 176.600 -0.098 0.000 0.991 170 E CA 1.134 57.484 56.400 -0.084 0.000 0.799 170 E CB -0.346 29.313 29.700 -0.068 0.000 0.748 170 E HN 0.319 nan 8.360 nan 0.000 0.449 171 L N 0.705 121.855 121.223 -0.121 0.000 2.127 171 L HA -0.154 4.186 4.340 0.001 0.000 0.211 171 L C 1.833 178.597 176.870 -0.176 0.000 1.089 171 L CA 1.496 56.252 54.840 -0.139 0.000 0.757 171 L CB -0.035 41.924 42.059 -0.167 0.000 0.899 171 L HN 0.077 nan 8.230 nan 0.000 0.434 172 L N -0.604 120.486 121.223 -0.221 0.000 2.653 172 L HA 0.165 4.505 4.340 0.001 0.000 0.231 172 L C 0.745 177.507 176.870 -0.180 0.000 1.153 172 L CA -0.035 54.615 54.840 -0.316 0.000 0.933 172 L CB -0.487 41.276 42.059 -0.493 0.000 1.175 172 L HN 0.347 nan 8.230 nan 0.000 0.473 173 N N 2.036 120.669 118.700 -0.113 0.000 2.721 173 N HA -0.286 4.454 4.740 0.001 0.000 0.249 173 N C 0.031 175.513 175.510 -0.045 0.000 1.072 173 N CA 0.891 53.907 53.050 -0.057 0.000 0.710 173 N CB -1.483 36.989 38.487 -0.024 0.000 0.993 173 N HN 0.566 nan 8.380 nan 0.000 0.547 174 N N -1.872 116.771 118.700 -0.096 0.000 2.696 174 N HA -0.254 4.487 4.740 0.001 0.000 0.249 174 N C 0.186 175.656 175.510 -0.067 0.000 1.090 174 N CA 1.051 54.001 53.050 -0.167 0.000 0.716 174 N CB -0.177 38.210 38.487 -0.167 0.000 1.020 174 N HN 0.436 nan 8.380 nan 0.000 0.548 175 K N -0.036 120.387 120.400 0.038 0.000 2.439 175 K HA 0.173 4.494 4.320 0.001 0.000 0.197 175 K C 0.754 177.532 176.600 0.297 0.000 1.041 175 K CA 0.531 56.954 56.287 0.227 0.000 0.970 175 K CB 0.426 33.130 32.500 0.340 0.000 0.773 175 K HN 0.585 nan 8.250 nan 0.000 0.479 176 I N 0.488 121.159 120.570 0.169 0.000 2.545 176 I HA 0.197 4.367 4.170 0.001 0.000 0.292 176 I C -1.425 174.696 176.117 0.008 0.000 1.040 176 I CA -0.945 60.467 61.300 0.187 0.000 1.068 176 I CB 1.549 39.680 38.000 0.218 0.000 1.251 176 I HN 0.027 nan 8.210 nan 0.000 0.424 177 H N 5.153 124.276 119.070 0.088 0.000 2.466 177 H HA 0.621 5.177 4.556 0.001 0.000 0.338 177 H C -0.886 174.477 175.328 0.058 0.000 1.091 177 H CA -0.380 55.715 56.048 0.079 0.000 1.207 177 H CB 2.013 31.831 29.762 0.094 0.000 1.466 177 H HN 0.236 nan 8.280 nan 0.000 0.493 178 V N 1.899 121.892 119.914 0.132 0.000 2.604 178 V HA 0.839 4.959 4.120 0.001 0.000 0.305 178 V C -0.123 176.050 176.094 0.132 0.000 1.043 178 V CA -0.712 61.652 62.300 0.108 0.000 0.888 178 V CB 1.615 33.523 31.823 0.142 0.000 0.995 178 V HN 0.977 nan 8.190 nan 0.000 0.429 179 A N 4.225 127.124 122.820 0.131 0.000 2.532 179 A HA 0.987 5.307 4.320 0.001 0.000 0.290 179 A C -1.496 176.219 177.584 0.218 0.000 1.143 179 A CA -0.697 51.439 52.037 0.164 0.000 0.728 179 A CB 1.758 20.853 19.000 0.157 0.000 1.317 179 A HN 0.726 nan 8.150 nan 0.000 0.414 180 L N 0.578 121.963 121.223 0.270 0.000 2.381 180 L HA 0.607 4.947 4.340 0.001 0.000 0.268 180 L C -1.177 176.015 176.870 0.538 0.000 0.997 180 L CA -0.417 54.656 54.840 0.389 0.000 0.818 180 L CB 1.962 44.215 42.059 0.323 0.000 1.310 180 L HN 0.610 nan 8.230 nan 0.000 0.416 181 I N 1.618 122.472 120.570 0.473 0.000 2.509 181 I HA 0.277 4.448 4.170 0.001 0.000 0.293 181 I C -0.536 175.621 176.117 0.067 0.000 1.020 181 I CA -0.481 60.999 61.300 0.300 0.000 1.088 181 I CB 2.326 40.422 38.000 0.161 0.000 1.267 181 I HN 0.532 nan 8.210 nan 0.000 0.430 182 C N 7.748 126.806 119.300 -0.404 0.000 2.325 182 C HA 0.505 4.965 4.460 0.001 0.000 0.347 182 C C 0.287 174.957 174.990 -0.533 0.000 1.263 182 C CA -0.557 57.979 59.018 -0.803 0.000 1.806 182 C CB -0.910 26.002 27.740 -1.380 0.000 2.405 182 C HN 0.539 nan 8.230 nan 0.000 0.537 183 I N 6.077 126.363 120.570 -0.473 0.000 2.352 183 I HA 0.163 4.334 4.170 0.001 0.000 0.290 183 I C 0.919 176.793 176.117 -0.405 0.000 1.036 183 I CA 0.354 61.395 61.300 -0.432 0.000 1.336 183 I CB 0.974 38.804 38.000 -0.283 0.000 1.407 183 I HN 0.736 nan 8.210 nan 0.000 0.497 184 S N 4.827 120.223 115.700 -0.506 0.000 2.558 184 S HA -0.002 4.468 4.470 0.001 0.000 0.288 184 S C 0.059 174.568 174.600 -0.152 0.000 1.318 184 S CA -0.745 57.326 58.200 -0.214 0.000 1.056 184 S CB 0.217 63.386 63.200 -0.052 0.000 0.853 184 S HN 0.689 nan 8.310 nan 0.000 0.505 185 D N 1.743 122.131 120.400 -0.021 0.000 2.346 185 D HA 0.127 4.767 4.640 0.001 0.000 0.236 185 D C 1.019 177.338 176.300 0.032 0.000 1.259 185 D CA 0.221 54.218 54.000 -0.005 0.000 0.898 185 D CB 0.124 40.946 40.800 0.036 0.000 1.178 185 D HN 0.522 nan 8.370 nan 0.000 0.457 186 T N -3.261 111.316 114.554 0.039 0.000 3.176 186 T HA 0.364 4.714 4.350 0.001 0.000 0.263 186 T C 1.072 175.843 174.700 0.120 0.000 1.021 186 T CA -0.443 61.708 62.100 0.085 0.000 0.905 186 T CB -0.539 68.355 68.868 0.043 0.000 1.057 186 T HN 0.600 nan 8.240 nan 0.000 0.558 187 G N 0.259 109.133 108.800 0.123 0.000 2.391 187 G HA2 0.111 4.071 3.960 0.001 0.000 0.234 187 G HA3 0.111 4.071 3.960 0.001 0.000 0.234 187 G C 0.424 175.386 174.900 0.103 0.000 1.284 187 G CA -0.253 44.929 45.100 0.135 0.000 0.873 187 G HN 0.526 nan 8.290 nan 0.000 0.549 188 H N 1.500 120.627 119.070 0.096 0.000 2.582 188 H HA 0.203 4.759 4.556 0.001 0.000 0.269 188 H C 1.908 177.274 175.328 0.063 0.000 0.962 188 H CA 0.529 56.633 56.048 0.094 0.000 1.230 188 H CB 0.592 30.399 29.762 0.075 0.000 1.445 188 H HN 0.600 nan 8.280 nan 0.000 0.528 189 A N 0.831 123.740 122.820 0.148 0.000 2.498 189 A HA 0.303 4.623 4.320 0.001 0.000 0.239 189 A C 1.662 179.271 177.584 0.042 0.000 1.068 189 A CA 0.552 52.642 52.037 0.087 0.000 0.766 189 A CB 0.220 19.265 19.000 0.076 0.000 1.003 189 A HN 0.430 nan 8.150 nan 0.000 0.497 190 A N 2.130 124.964 122.820 0.024 0.000 1.940 190 A HA 0.074 4.394 4.320 0.001 0.000 0.219 190 A C 2.228 179.794 177.584 -0.029 0.000 1.176 190 A CA 2.448 54.479 52.037 -0.011 0.000 0.631 190 A CB -0.752 18.245 19.000 -0.006 0.000 0.814 190 A HN 1.701 nan 8.150 nan 0.000 0.446 191 A N -0.369 122.453 122.820 0.004 0.000 2.072 191 A HA 0.122 4.442 4.320 0.001 0.000 0.216 191 A C 2.378 180.006 177.584 0.074 0.000 1.156 191 A CA 1.648 53.697 52.037 0.020 0.000 0.701 191 A CB -0.557 18.483 19.000 0.066 0.000 0.816 191 A HN 0.882 nan 8.150 nan 0.000 0.458 192 S N 0.134 115.874 115.700 0.066 0.000 2.388 192 S HA -0.023 4.448 4.470 0.001 0.000 0.223 192 S C 1.878 176.508 174.600 0.050 0.000 1.034 192 S CA 0.940 59.194 58.200 0.091 0.000 0.963 192 S CB -0.712 62.539 63.200 0.085 0.000 0.827 192 S HN 0.432 nan 8.310 nan 0.000 0.481 193 I N 2.111 122.663 120.570 -0.030 0.000 2.151 193 I HA -0.226 3.945 4.170 0.001 0.000 0.243 193 I C 2.871 178.913 176.117 -0.124 0.000 1.080 193 I CA 1.767 62.976 61.300 -0.152 0.000 1.339 193 I CB -0.436 37.378 38.000 -0.310 0.000 1.039 193 I HN 0.367 nan 8.210 nan 0.000 0.409 194 K N 0.164 120.484 120.400 -0.133 0.000 2.103 194 K HA -0.214 4.106 4.320 0.001 0.000 0.207 194 K C 1.717 178.177 176.600 -0.233 0.000 1.048 194 K CA 1.473 57.631 56.287 -0.214 0.000 0.930 194 K CB -0.058 32.257 32.500 -0.309 0.000 0.716 194 K HN 0.441 nan 8.250 nan 0.000 0.444 195 H N -0.678 118.375 119.070 -0.028 0.000 2.549 195 H HA 0.082 4.638 4.556 0.001 0.000 0.279 195 H C 1.731 177.064 175.328 0.008 0.000 1.018 195 H CA 0.667 56.704 56.048 -0.018 0.000 1.175 195 H CB 0.592 30.353 29.762 -0.002 0.000 1.485 195 H HN 0.294 nan 8.280 nan 0.000 0.543 196 S N -0.688 115.083 115.700 0.118 0.000 2.481 196 S HA -0.022 4.448 4.470 0.001 0.000 0.231 196 S C 2.070 176.789 174.600 0.198 0.000 0.996 196 S CA 0.703 59.005 58.200 0.170 0.000 0.942 196 S CB -0.100 63.226 63.200 0.210 0.000 0.768 196 S HN 0.345 nan 8.310 nan 0.000 0.520 197 G N 0.549 109.354 108.800 0.010 0.000 3.088 197 G HA2 0.154 4.115 3.960 0.001 0.000 0.217 197 G HA3 0.154 4.115 3.960 0.001 0.000 0.217 197 G C 0.631 175.430 174.900 -0.168 0.000 1.159 197 G CA 0.055 45.003 45.100 -0.254 0.000 0.760 197 G HN 0.375 nan 8.290 nan 0.000 0.550 198 D N 0.696 121.086 120.400 -0.018 0.000 2.092 198 D HA -0.150 4.490 4.640 0.001 0.000 0.193 198 D C 1.793 178.101 176.300 0.013 0.000 0.994 198 D CA 0.598 54.590 54.000 -0.013 0.000 0.828 198 D CB -0.310 40.535 40.800 0.074 0.000 0.963 198 D HN 0.271 nan 8.370 nan 0.000 0.450 199 F N 1.447 121.388 119.950 -0.015 0.000 2.095 199 F HA -0.208 4.319 4.527 0.001 0.000 0.298 199 F C 2.244 178.095 175.800 0.086 0.000 1.104 199 F CA 1.754 59.794 58.000 0.067 0.000 1.232 199 F CB -0.310 38.746 39.000 0.092 0.000 0.987 199 F HN -0.049 nan 8.300 nan 0.000 0.475 200 A N 0.584 123.455 122.820 0.085 0.000 1.883 200 A HA -0.196 4.125 4.320 0.001 0.000 0.217 200 A C 2.261 179.795 177.584 -0.084 0.000 1.186 200 A CA 2.137 54.122 52.037 -0.086 0.000 0.624 200 A CB -1.268 17.625 19.000 -0.178 0.000 0.822 200 A HN 0.505 nan 8.150 nan 0.000 0.444 201 I N -0.439 119.990 120.570 -0.234 0.000 2.179 201 I HA -0.285 3.886 4.170 0.001 0.000 0.242 201 I C 2.534 178.476 176.117 -0.292 0.000 1.088 201 I CA 1.937 63.048 61.300 -0.315 0.000 1.357 201 I CB -0.268 37.420 38.000 -0.521 0.000 1.051 201 I HN 0.410 nan 8.210 nan 0.000 0.409 202 K N 0.317 120.517 120.400 -0.334 0.000 2.113 202 K HA -0.211 4.110 4.320 0.001 0.000 0.208 202 K C 1.232 177.447 176.600 -0.642 0.000 1.047 202 K CA 1.541 57.539 56.287 -0.481 0.000 0.928 202 K CB -0.054 32.111 32.500 -0.558 0.000 0.716 202 K HN 0.443 nan 8.250 nan 0.000 0.446 203 H N 0.382 119.287 119.070 -0.275 0.000 2.488 203 H HA 0.073 4.629 4.556 0.001 0.000 0.294 203 H C 0.974 176.283 175.328 -0.030 0.000 1.088 203 H CA 0.125 56.044 56.048 -0.216 0.000 1.086 203 H CB 0.640 30.105 29.762 -0.495 0.000 1.569 203 H HN 0.365 nan 8.280 nan 0.000 0.548 204 K N 0.344 120.709 120.400 -0.059 0.000 2.152 204 K HA -0.180 4.141 4.320 0.001 0.000 0.206 204 K C 0.780 177.365 176.600 -0.025 0.000 1.048 204 K CA 1.290 57.548 56.287 -0.048 0.000 0.933 204 K CB -0.151 32.225 32.500 -0.206 0.000 0.721 204 K HN 0.300 nan 8.250 nan 0.000 0.447 205 H N 1.163 120.277 119.070 0.074 0.000 2.546 205 H HA 0.011 4.568 4.556 0.001 0.000 0.277 205 H C 0.865 176.237 175.328 0.073 0.000 1.004 205 H CA 1.012 57.101 56.048 0.069 0.000 1.231 205 H CB 0.120 29.910 29.762 0.046 0.000 1.382 205 H HN 0.435 nan 8.280 nan 0.000 0.580 206 D N -0.417 120.064 120.400 0.136 0.000 2.355 206 D HA 0.011 4.652 4.640 0.001 0.000 0.206 206 D C 0.033 176.296 176.300 -0.062 0.000 1.010 206 D CA 0.234 54.243 54.000 0.016 0.000 0.875 206 D CB 0.268 41.062 40.800 -0.010 0.000 0.966 206 D HN 0.085 nan 8.370 nan 0.000 0.512 207 F N 0.691 120.765 119.950 0.207 0.000 2.422 207 F HA 0.140 4.667 4.527 0.001 0.000 0.333 207 F C 1.457 177.357 175.800 0.167 0.000 1.095 207 F CA -0.937 57.178 58.000 0.191 0.000 1.038 207 F CB 1.755 40.846 39.000 0.152 0.000 1.156 207 F HN -0.322 nan 8.300 nan 0.000 0.483 208 V N -0.564 119.590 119.914 0.400 0.000 3.643 208 V HA 0.655 4.776 4.120 0.001 0.000 0.280 208 V C 0.469 176.736 176.094 0.289 0.000 1.351 208 V CA 0.579 63.075 62.300 0.328 0.000 1.073 208 V CB -0.105 31.907 31.823 0.314 0.000 0.863 208 V HN 0.772 nan 8.190 nan 0.000 0.436 209 G N -0.617 108.355 108.800 0.287 0.000 2.692 209 G HA2 0.611 4.571 3.960 0.001 0.000 0.291 209 G HA3 0.611 4.571 3.960 0.001 0.000 0.291 209 G C -2.202 172.796 174.900 0.163 0.000 1.423 209 G CA -0.656 44.552 45.100 0.181 0.000 0.843 209 G HN 0.123 nan 8.290 nan 0.000 0.486 210 F N 0.510 120.395 119.950 -0.109 0.000 2.578 210 F HA 0.740 5.267 4.527 0.001 0.000 0.311 210 F C -1.215 174.523 175.800 -0.103 0.000 1.094 210 F CA -0.975 56.901 58.000 -0.207 0.000 0.923 210 F CB 2.744 41.532 39.000 -0.353 0.000 1.230 210 F HN 0.576 nan 8.300 nan 0.000 0.450 211 D N 1.746 121.743 120.400 -0.672 0.000 2.570 211 D HA 0.303 4.943 4.640 0.001 0.000 0.244 211 D C -2.047 174.049 176.300 -0.340 0.000 1.178 211 D CA -0.207 53.626 54.000 -0.277 0.000 0.881 211 D CB 1.591 42.302 40.800 -0.148 0.000 1.453 211 D HN 0.585 nan 8.370 nan 0.000 0.447 212 H N 0.517 119.557 119.070 -0.050 0.000 2.782 212 H HA 0.606 5.163 4.556 0.001 0.000 0.347 212 H C -0.610 174.684 175.328 -0.056 0.000 1.038 212 H CA -0.409 55.598 56.048 -0.068 0.000 1.255 212 H CB 1.496 31.264 29.762 0.011 0.000 1.623 212 H HN 0.528 nan 8.280 nan 0.000 0.525 213 G N 1.871 110.407 108.800 -0.440 0.000 3.302 213 G HA2 0.554 4.514 3.960 0.001 0.000 0.170 213 G HA3 0.554 4.514 3.960 0.001 0.000 0.170 213 G C 0.255 174.967 174.900 -0.313 0.000 1.119 213 G CA -0.124 44.657 45.100 -0.531 0.000 0.826 213 G HN 1.025 nan 8.290 nan 0.000 0.646 214 G N 0.059 108.704 108.800 -0.258 0.000 2.569 214 G HA2 -0.123 3.837 3.960 0.001 0.000 0.259 214 G HA3 -0.123 3.837 3.960 0.001 0.000 0.259 214 G C 0.392 175.272 174.900 -0.034 0.000 1.263 214 G CA 0.364 45.395 45.100 -0.116 0.000 0.928 214 G HN 1.389 nan 8.290 nan 0.000 0.572 215 R N 0.852 121.365 120.500 0.023 0.000 2.504 215 R HA 0.206 4.546 4.340 0.001 0.000 0.291 215 R C 0.154 176.484 176.300 0.051 0.000 0.974 215 R CA 0.593 56.721 56.100 0.046 0.000 1.077 215 R CB 0.388 30.737 30.300 0.082 0.000 0.926 215 R HN 0.657 nan 8.270 nan 0.000 0.407 216 E N 4.175 124.395 120.200 0.032 0.000 2.166 216 E HA 0.161 4.512 4.350 0.001 0.000 0.279 216 E C -0.178 176.432 176.600 0.017 0.000 1.095 216 E CA -0.329 56.087 56.400 0.028 0.000 0.888 216 E CB 0.379 30.090 29.700 0.019 0.000 1.041 216 E HN 0.586 nan 8.360 nan 0.000 0.414 217 I N 0.158 120.724 120.570 -0.007 0.000 3.466 217 I HA 0.433 4.603 4.170 0.001 0.000 0.311 217 I C -0.415 175.661 176.117 -0.068 0.000 1.155 217 I CA -1.274 60.019 61.300 -0.011 0.000 0.959 217 I CB 1.426 39.447 38.000 0.035 0.000 1.332 217 I HN 0.114 nan 8.210 nan 0.000 0.483 218 D N 2.023 122.397 120.400 -0.044 0.000 2.349 218 D HA 0.158 4.798 4.640 0.001 0.000 0.266 218 D C 0.182 176.407 176.300 -0.126 0.000 1.293 218 D CA 0.372 54.338 54.000 -0.056 0.000 0.926 218 D CB 0.431 41.227 40.800 -0.006 0.000 1.090 218 D HN 0.598 nan 8.370 nan 0.000 0.502 219 L N 3.804 124.906 121.223 -0.202 0.000 2.791 219 L HA 0.149 4.489 4.340 0.001 0.000 0.239 219 L C 2.047 178.838 176.870 -0.132 0.000 1.203 219 L CA -0.268 54.374 54.840 -0.330 0.000 1.002 219 L CB 0.050 41.773 42.059 -0.561 0.000 1.295 219 L HN 0.233 nan 8.230 nan 0.000 0.504 220 K N 0.946 121.315 120.400 -0.052 0.000 2.063 220 K HA -0.180 4.141 4.320 0.001 0.000 0.208 220 K C 1.368 177.986 176.600 0.030 0.000 1.048 220 K CA 1.772 58.050 56.287 -0.014 0.000 0.928 220 K CB -0.085 32.413 32.500 -0.005 0.000 0.713 220 K HN 0.392 nan 8.250 nan 0.000 0.442 221 D N -0.441 120.002 120.400 0.071 0.000 2.352 221 D HA -0.092 4.549 4.640 0.001 0.000 0.232 221 D C 0.630 176.982 176.300 0.086 0.000 1.055 221 D CA 0.679 54.723 54.000 0.073 0.000 0.891 221 D CB -0.220 40.612 40.800 0.053 0.000 0.897 221 D HN 0.256 nan 8.370 nan 0.000 0.529 222 H N -0.130 118.907 119.070 -0.055 0.000 2.529 222 H HA 0.192 4.748 4.556 0.001 0.000 0.277 222 H C 1.816 177.172 175.328 0.048 0.000 1.004 222 H CA -0.016 56.030 56.048 -0.004 0.000 1.167 222 H CB 0.365 30.079 29.762 -0.079 0.000 1.445 222 H HN 0.131 nan 8.280 nan 0.000 0.554 223 K N 0.802 121.267 120.400 0.109 0.000 2.034 223 K HA -0.221 4.099 4.320 0.001 0.000 0.214 223 K C 0.851 177.544 176.600 0.156 0.000 1.051 223 K CA 2.187 58.535 56.287 0.102 0.000 0.931 223 K CB 0.091 32.627 32.500 0.059 0.000 0.715 223 K HN 0.188 nan 8.250 nan 0.000 0.446 224 D N -0.014 120.450 120.400 0.106 0.000 2.149 224 D HA -0.109 4.532 4.640 0.001 0.000 0.201 224 D C 1.812 178.154 176.300 0.070 0.000 0.972 224 D CA 0.680 54.730 54.000 0.084 0.000 0.835 224 D CB -0.082 40.729 40.800 0.018 0.000 0.966 224 D HN 0.100 nan 8.370 nan 0.000 0.476 225 V N -0.162 119.797 119.914 0.075 0.000 2.407 225 V HA -0.219 3.901 4.120 0.001 0.000 0.245 225 V C 1.815 177.961 176.094 0.086 0.000 1.041 225 V CA 1.269 63.589 62.300 0.034 0.000 1.040 225 V CB -0.402 31.427 31.823 0.010 0.000 0.671 225 V HN 0.099 nan 8.190 nan 0.000 0.455 226 Y N 0.506 120.857 120.300 0.085 0.000 2.165 226 Y HA -0.281 4.269 4.550 0.001 0.000 0.286 226 Y C 2.576 178.530 175.900 0.090 0.000 1.155 226 Y CA 2.256 60.426 58.100 0.117 0.000 1.164 226 Y CB -0.793 37.769 38.460 0.169 0.000 0.978 226 Y HN 0.506 nan 8.280 nan 0.000 0.513 227 H N -1.757 117.386 119.070 0.121 0.000 2.321 227 H HA -0.180 4.376 4.556 0.001 0.000 0.300 227 H C 2.613 177.933 175.328 -0.013 0.000 1.087 227 H CA 1.141 57.211 56.048 0.037 0.000 1.319 227 H CB -0.002 29.780 29.762 0.033 0.000 1.379 227 H HN 0.321 nan 8.280 nan 0.000 0.501 228 S N -0.309 115.349 115.700 -0.070 0.000 2.374 228 S HA -0.138 4.332 4.470 0.001 0.000 0.227 228 S C 2.251 176.849 174.600 -0.005 0.000 1.037 228 S CA 1.460 59.603 58.200 -0.096 0.000 1.024 228 S CB -0.527 62.607 63.200 -0.110 0.000 0.861 228 S HN 0.308 nan 8.310 nan 0.000 0.456 229 V N 3.478 123.282 119.914 -0.184 0.000 2.358 229 V HA -0.149 3.971 4.120 0.001 0.000 0.246 229 V C 2.676 178.677 176.094 -0.155 0.000 1.047 229 V CA 2.129 64.240 62.300 -0.316 0.000 1.035 229 V CB -0.826 30.529 31.823 -0.780 0.000 0.658 229 V HN 0.685 nan 8.190 nan 0.000 0.452 230 R N 0.177 120.619 120.500 -0.097 0.000 2.148 230 R HA -0.139 4.201 4.340 0.001 0.000 0.227 230 R C 1.568 177.842 176.300 -0.043 0.000 1.103 230 R CA 1.844 57.902 56.100 -0.070 0.000 0.983 230 R CB -0.642 29.642 30.300 -0.027 0.000 0.874 230 R HN 0.347 nan 8.270 nan 0.000 0.451 231 D N 0.690 121.082 120.400 -0.014 0.000 2.310 231 D HA -0.099 4.542 4.640 0.001 0.000 0.212 231 D C 0.463 176.603 176.300 -0.267 0.000 0.965 231 D CA 1.091 55.013 54.000 -0.129 0.000 0.879 231 D CB -0.048 40.610 40.800 -0.236 0.000 0.921 231 D HN 0.539 nan 8.370 nan 0.000 0.510 232 H N -1.504 117.479 119.070 -0.146 0.000 2.505 232 H HA 0.399 4.956 4.556 0.001 0.000 0.289 232 H C 1.423 176.669 175.328 -0.138 0.000 1.052 232 H CA 0.377 56.339 56.048 -0.144 0.000 1.156 232 H CB 0.673 30.331 29.762 -0.173 0.000 1.507 232 H HN 0.090 nan 8.280 nan 0.000 0.548 233 G N 0.280 109.037 108.800 -0.070 0.000 2.176 233 G HA2 -0.245 3.716 3.960 0.001 0.000 0.232 233 G HA3 -0.245 3.716 3.960 0.001 0.000 0.232 233 G C -0.043 174.767 174.900 -0.150 0.000 0.986 233 G CA -0.233 44.806 45.100 -0.103 0.000 0.643 233 G HN 0.273 nan 8.290 nan 0.000 0.522 234 L N 1.909 123.041 121.223 -0.152 0.000 2.334 234 L HA 0.518 4.858 4.340 0.001 0.000 0.277 234 L C 0.991 177.681 176.870 -0.299 0.000 1.075 234 L CA -1.232 53.518 54.840 -0.150 0.000 0.804 234 L CB 0.804 42.808 42.059 -0.091 0.000 1.174 234 L HN 0.139 nan 8.230 nan 0.000 0.438 235 H N 3.431 122.273 119.070 -0.379 0.000 2.603 235 H HA 0.432 4.989 4.556 0.001 0.000 0.370 235 H C -0.582 174.401 175.328 -0.574 0.000 1.225 235 H CA -0.258 55.358 56.048 -0.721 0.000 1.410 235 H CB 1.477 30.202 29.762 -1.728 0.000 1.495 235 H HN 0.327 nan 8.280 nan 0.000 0.602 236 L N 1.400 122.454 121.223 -0.282 0.000 2.356 236 L HA 0.315 4.656 4.340 0.001 0.000 0.277 236 L C 0.375 177.387 176.870 0.237 0.000 0.996 236 L CA -0.350 54.505 54.840 0.026 0.000 0.822 236 L CB 2.174 44.316 42.059 0.139 0.000 1.256 236 L HN 0.522 nan 8.230 nan 0.000 0.413 237 T N 1.888 116.639 114.554 0.329 0.000 2.887 237 T HA 0.787 5.137 4.350 0.001 0.000 0.292 237 T C -1.673 173.233 174.700 0.344 0.000 1.087 237 T CA -0.489 61.817 62.100 0.344 0.000 1.009 237 T CB 2.279 71.348 68.868 0.334 0.000 1.203 237 T HN 0.341 nan 8.240 nan 0.000 0.518 238 V N 2.006 122.072 119.914 0.254 0.000 2.924 238 V HA 0.425 4.546 4.120 0.001 0.000 0.300 238 V C -1.641 174.597 176.094 0.240 0.000 1.227 238 V CA -0.749 61.709 62.300 0.263 0.000 0.954 238 V CB 1.974 33.876 31.823 0.132 0.000 1.055 238 V HN 1.099 nan 8.190 nan 0.000 0.429 239 H N 4.329 123.505 119.070 0.176 0.000 2.899 239 H HA 0.750 5.307 4.556 0.001 0.000 0.303 239 H C 0.385 175.791 175.328 0.130 0.000 1.042 239 H CA 1.170 57.354 56.048 0.226 0.000 1.479 239 H CB 1.095 31.018 29.762 0.269 0.000 1.493 239 H HN 1.040 nan 8.280 nan 0.000 0.534 240 A N 1.429 124.368 122.820 0.198 0.000 2.612 240 A HA 0.568 4.889 4.320 0.001 0.000 0.293 240 A C 0.726 178.351 177.584 0.068 0.000 1.075 240 A CA -0.447 51.646 52.037 0.092 0.000 0.680 240 A CB 0.783 19.801 19.000 0.030 0.000 1.279 240 A HN 1.060 nan 8.150 nan 0.000 0.411 241 G N -0.038 108.776 108.800 0.023 0.000 2.225 241 G HA2 -0.261 3.700 3.960 0.001 0.000 0.267 241 G HA3 -0.261 3.700 3.960 0.001 0.000 0.267 241 G C 0.499 175.393 174.900 -0.009 0.000 1.024 241 G CA 1.290 46.389 45.100 -0.003 0.000 0.784 241 G HN 1.190 nan 8.290 nan 0.000 0.507 242 E N -0.687 119.493 120.200 -0.034 0.000 2.110 242 E HA 0.012 4.363 4.350 0.001 0.000 0.193 242 E C 0.529 177.037 176.600 -0.154 0.000 0.950 242 E CA 0.018 56.319 56.400 -0.165 0.000 0.840 242 E CB 0.116 29.608 29.700 -0.347 0.000 0.809 242 E HN 0.245 nan 8.360 nan 0.000 0.465 243 D N 0.535 120.875 120.400 -0.100 0.000 2.342 243 D HA 0.067 4.707 4.640 0.001 0.000 0.260 243 D C 0.606 176.869 176.300 -0.063 0.000 1.278 243 D CA 0.306 54.258 54.000 -0.081 0.000 0.910 243 D CB 1.345 42.117 40.800 -0.048 0.000 1.079 243 D HN 0.308 nan 8.370 nan 0.000 0.496 244 A N 3.129 125.906 122.820 -0.072 0.000 2.024 244 A HA -0.195 4.125 4.320 0.001 0.000 0.220 244 A C 2.030 179.592 177.584 -0.037 0.000 1.164 244 A CA 2.076 54.078 52.037 -0.058 0.000 0.643 244 A CB -0.609 18.352 19.000 -0.064 0.000 0.806 244 A HN 0.653 nan 8.150 nan 0.000 0.451 245 T N -2.993 111.543 114.554 -0.030 0.000 3.085 245 T HA 0.222 4.573 4.350 0.001 0.000 0.263 245 T C 0.487 175.181 174.700 -0.011 0.000 1.127 245 T CA -0.047 62.042 62.100 -0.017 0.000 1.103 245 T CB -0.424 68.437 68.868 -0.011 0.000 0.921 245 T HN 0.017 nan 8.240 nan 0.000 0.510 246 L N 3.380 124.596 121.223 -0.012 0.000 2.426 246 L HA 0.314 4.654 4.340 0.001 0.000 0.271 246 L C -0.932 175.937 176.870 -0.002 0.000 1.169 246 L CA -1.939 52.899 54.840 -0.004 0.000 0.836 246 L CB 0.717 42.775 42.059 -0.003 0.000 1.112 246 L HN 0.057 nan 8.230 nan 0.000 0.465 247 P HA -0.001 nan 4.420 nan 0.000 0.241 247 P C -0.703 176.601 177.300 0.007 0.000 1.191 247 P CA 0.513 63.615 63.100 0.003 0.000 0.771 247 P CB 0.264 31.966 31.700 0.003 0.000 0.929 248 N N -1.490 117.218 118.700 0.013 0.000 3.106 248 N HA 0.225 4.966 4.740 0.001 0.000 0.253 248 N C -0.383 175.151 175.510 0.041 0.000 1.506 248 N CA -0.936 52.130 53.050 0.026 0.000 0.876 248 N CB 0.147 38.648 38.487 0.024 0.000 1.452 248 N HN -0.302 nan 8.380 nan 0.000 0.542 249 L N 0.291 121.562 121.223 0.079 0.000 2.791 249 L HA 0.341 4.681 4.340 0.001 0.000 0.239 249 L C 0.572 177.550 176.870 0.180 0.000 1.203 249 L CA -0.241 54.660 54.840 0.101 0.000 1.002 249 L CB -0.693 41.428 42.059 0.103 0.000 1.295 249 L HN 0.472 nan 8.230 nan 0.000 0.504 250 N N 0.750 119.535 118.700 0.142 0.000 2.061 250 N HA -0.213 4.527 4.740 0.001 0.000 0.193 250 N C 2.113 177.693 175.510 0.117 0.000 1.030 250 N CA 2.192 55.328 53.050 0.144 0.000 0.856 250 N CB -0.613 37.907 38.487 0.055 0.000 1.023 250 N HN 0.427 nan 8.380 nan 0.000 0.424 251 T N -0.819 113.764 114.554 0.050 0.000 2.737 251 T HA -0.130 4.220 4.350 0.001 0.000 0.269 251 T C 2.055 176.752 174.700 -0.004 0.000 1.040 251 T CA 1.015 63.118 62.100 0.006 0.000 1.142 251 T CB -0.610 68.253 68.868 -0.009 0.000 0.861 251 T HN 0.147 nan 8.240 nan 0.000 0.456 252 L N -1.143 120.073 121.223 -0.011 0.000 2.072 252 L HA 0.064 4.404 4.340 0.001 0.000 0.205 252 L C 2.702 179.495 176.870 -0.129 0.000 1.079 252 L CA 1.257 56.041 54.840 -0.094 0.000 0.752 252 L CB -0.520 41.439 42.059 -0.167 0.000 0.906 252 L HN 0.180 nan 8.230 nan 0.000 0.436 253 Y N 0.000 120.283 120.300 -0.028 0.000 2.145 253 Y HA -0.273 4.277 4.550 0.001 0.000 0.286 253 Y C 2.827 178.704 175.900 -0.037 0.000 1.145 253 Y CA 1.877 59.960 58.100 -0.029 0.000 1.148 253 Y CB -0.972 37.472 38.460 -0.026 0.000 0.981 253 Y HN 0.109 nan 8.280 nan 0.000 0.507 254 T N -0.043 114.573 114.554 0.102 0.000 2.652 254 T HA -0.289 4.061 4.350 0.001 0.000 0.267 254 T C 2.232 176.907 174.700 -0.042 0.000 1.039 254 T CA 1.495 63.602 62.100 0.012 0.000 1.153 254 T CB -0.805 68.049 68.868 -0.025 0.000 0.863 254 T HN 0.463 nan 8.240 nan 0.000 0.428 255 A N 1.140 123.924 122.820 -0.059 0.000 1.884 255 A HA -0.144 4.177 4.320 0.001 0.000 0.219 255 A C 2.299 179.863 177.584 -0.033 0.000 1.197 255 A CA 1.839 53.835 52.037 -0.068 0.000 0.637 255 A CB -0.904 18.069 19.000 -0.045 0.000 0.827 255 A HN 0.560 nan 8.150 nan 0.000 0.450 256 I N -0.783 119.769 120.570 -0.030 0.000 2.286 256 I HA -0.160 4.011 4.170 0.001 0.000 0.245 256 I C 1.877 177.995 176.117 0.001 0.000 1.104 256 I CA 1.224 62.512 61.300 -0.021 0.000 1.397 256 I CB -0.245 37.722 38.000 -0.056 0.000 1.072 256 I HN 0.298 nan 8.210 nan 0.000 0.417 257 N N -0.284 118.426 118.700 0.017 0.000 2.414 257 N HA 0.118 4.858 4.740 0.001 0.000 0.177 257 N C 1.639 177.155 175.510 0.009 0.000 1.062 257 N CA 0.717 53.783 53.050 0.025 0.000 0.890 257 N CB 0.616 39.140 38.487 0.062 0.000 1.070 257 N HN 0.170 nan 8.380 nan 0.000 0.454 258 I N 0.613 121.183 120.570 0.001 0.000 2.729 258 I HA 0.105 4.275 4.170 0.001 0.000 0.256 258 I C 1.907 178.017 176.117 -0.012 0.000 1.115 258 I CA 0.576 61.871 61.300 -0.009 0.000 1.446 258 I CB -0.820 37.170 38.000 -0.016 0.000 1.176 258 I HN -0.021 nan 8.210 nan 0.000 0.446 259 L N 0.568 121.765 121.223 -0.043 0.000 2.418 259 L HA 0.072 4.413 4.340 0.001 0.000 0.218 259 L C 0.014 176.933 176.870 0.081 0.000 1.125 259 L CA 0.246 55.061 54.840 -0.042 0.000 0.835 259 L CB -0.765 41.121 42.059 -0.289 0.000 0.953 259 L HN 0.384 nan 8.230 nan 0.000 0.454 260 N N 0.499 119.222 118.700 0.038 0.000 2.699 260 N HA -0.158 4.583 4.740 0.001 0.000 0.256 260 N C 0.012 175.576 175.510 0.089 0.000 0.993 260 N CA 0.077 53.153 53.050 0.043 0.000 0.759 260 N CB -1.137 37.357 38.487 0.012 0.000 0.906 260 N HN 0.283 nan 8.380 nan 0.000 0.541 261 V N -2.394 117.585 119.914 0.108 0.000 3.003 261 V HA 0.112 4.232 4.120 0.001 0.000 0.305 261 V C 1.262 177.434 176.094 0.129 0.000 1.078 261 V CA -0.124 62.273 62.300 0.162 0.000 1.083 261 V CB 1.552 33.492 31.823 0.195 0.000 1.039 261 V HN 0.222 nan 8.190 nan 0.000 0.481 262 E N 1.579 121.886 120.200 0.177 0.000 2.318 262 E HA 0.178 4.528 4.350 0.001 0.000 0.193 262 E C 0.385 177.094 176.600 0.181 0.000 0.998 262 E CA 0.527 57.041 56.400 0.190 0.000 0.859 262 E CB 0.288 30.163 29.700 0.293 0.000 0.812 262 E HN 0.688 nan 8.360 nan 0.000 0.492 263 R N -0.016 120.612 120.500 0.214 0.000 2.739 263 R HA 0.537 4.878 4.340 0.001 0.000 0.271 263 R C -1.080 175.286 176.300 0.110 0.000 1.010 263 R CA -0.676 55.498 56.100 0.123 0.000 0.897 263 R CB 1.874 32.233 30.300 0.098 0.000 1.236 263 R HN -0.097 nan 8.270 nan 0.000 0.466 264 I N 0.579 121.178 120.570 0.048 0.000 2.436 264 I HA 0.318 4.488 4.170 0.001 0.000 0.289 264 I C 0.506 176.628 176.117 0.008 0.000 1.010 264 I CA -0.783 60.543 61.300 0.044 0.000 1.098 264 I CB 2.196 40.207 38.000 0.018 0.000 1.266 264 I HN 0.697 nan 8.210 nan 0.000 0.434 265 G N 4.350 113.152 108.800 0.002 0.000 2.361 265 G HA2 0.330 4.291 3.960 0.001 0.000 0.260 265 G HA3 0.330 4.291 3.960 0.001 0.000 0.260 265 G C 0.346 175.145 174.900 -0.167 0.000 1.261 265 G CA 0.366 45.390 45.100 -0.127 0.000 0.897 265 G HN 0.961 nan 8.290 nan 0.000 0.499 266 H N 2.070 121.027 119.070 -0.189 0.000 2.951 266 H HA -0.324 4.232 4.556 0.001 0.000 0.089 266 H C 2.169 177.460 175.328 -0.061 0.000 0.614 266 H CA 1.884 57.857 56.048 -0.124 0.000 1.649 266 H CB -1.483 28.224 29.762 -0.091 0.000 1.877 266 H HN 1.989 nan 8.280 nan 0.000 0.918 267 G N 1.731 110.593 108.800 0.103 0.000 2.166 267 G HA2 -0.336 3.625 3.960 0.001 0.000 0.260 267 G HA3 -0.336 3.625 3.960 0.001 0.000 0.260 267 G C 1.181 176.087 174.900 0.010 0.000 0.986 267 G CA 1.643 46.759 45.100 0.027 0.000 0.683 267 G HN 0.930 nan 8.290 nan 0.000 0.527 268 I N -2.452 118.133 120.570 0.025 0.000 2.454 268 I HA 0.042 4.212 4.170 0.001 0.000 0.254 268 I C 2.293 178.382 176.117 -0.046 0.000 1.156 268 I CA 1.509 62.802 61.300 -0.012 0.000 1.433 268 I CB -0.371 37.592 38.000 -0.061 0.000 1.082 268 I HN 0.163 nan 8.210 nan 0.000 0.432 269 R N 0.969 121.441 120.500 -0.047 0.000 2.323 269 R HA 0.111 4.452 4.340 0.001 0.000 0.198 269 R C 2.009 178.279 176.300 -0.050 0.000 0.988 269 R CA 0.322 56.392 56.100 -0.050 0.000 1.041 269 R CB -0.112 30.161 30.300 -0.045 0.000 0.926 269 R HN 0.330 nan 8.270 nan 0.000 0.476 270 V N 0.972 120.853 119.914 -0.055 0.000 2.515 270 V HA -0.242 3.878 4.120 0.001 0.000 0.250 270 V C 2.378 178.442 176.094 -0.050 0.000 1.058 270 V CA 2.172 64.428 62.300 -0.073 0.000 1.064 270 V CB -0.301 31.476 31.823 -0.076 0.000 0.675 270 V HN 0.448 nan 8.190 nan 0.000 0.461 271 S N 0.118 115.798 115.700 -0.034 0.000 2.440 271 S HA -0.231 4.239 4.470 0.001 0.000 0.238 271 S C 1.582 176.170 174.600 -0.021 0.000 1.010 271 S CA 1.574 59.762 58.200 -0.020 0.000 0.972 271 S CB -0.451 62.741 63.200 -0.013 0.000 0.774 271 S HN 0.750 nan 8.310 nan 0.000 0.501 272 E N 0.830 121.015 120.200 -0.025 0.000 2.489 272 E HA 0.179 4.529 4.350 0.001 0.000 0.193 272 E C 0.098 176.694 176.600 -0.006 0.000 1.057 272 E CA 0.096 56.487 56.400 -0.016 0.000 0.866 272 E CB 0.302 29.991 29.700 -0.017 0.000 0.916 272 E HN 0.430 nan 8.360 nan 0.000 0.500 273 S N 0.220 115.914 115.700 -0.011 0.000 2.736 273 S HA 0.099 4.569 4.470 0.001 0.000 0.285 273 S C -0.001 174.596 174.600 -0.006 0.000 1.163 273 S CA -0.794 57.409 58.200 0.004 0.000 1.025 273 S CB 1.085 64.297 63.200 0.019 0.000 1.030 273 S HN -0.080 nan 8.310 nan 0.000 0.486 274 D N 3.162 123.564 120.400 0.004 0.000 2.149 274 D HA -0.133 4.508 4.640 0.001 0.000 0.198 274 D C 1.572 177.872 176.300 0.001 0.000 0.990 274 D CA 1.268 55.267 54.000 -0.002 0.000 0.839 274 D CB 0.136 40.937 40.800 0.002 0.000 0.948 274 D HN 0.865 nan 8.370 nan 0.000 0.460 275 E N 0.316 120.532 120.200 0.026 0.000 2.031 275 E HA -0.144 4.206 4.350 0.001 0.000 0.193 275 E C 2.394 178.996 176.600 0.004 0.000 0.994 275 E CA 0.565 56.993 56.400 0.047 0.000 0.800 275 E CB -0.071 29.705 29.700 0.125 0.000 0.752 275 E HN 0.203 nan 8.360 nan 0.000 0.447 276 L N 0.541 121.734 121.223 -0.050 0.000 2.046 276 L HA -0.206 4.135 4.340 0.001 0.000 0.208 276 L C 2.566 179.366 176.870 -0.117 0.000 1.077 276 L CA 0.916 55.654 54.840 -0.171 0.000 0.747 276 L CB -0.346 41.557 42.059 -0.261 0.000 0.896 276 L HN 0.274 nan 8.230 nan 0.000 0.432 277 I N -0.276 120.248 120.570 -0.077 0.000 2.151 277 I HA -0.333 3.837 4.170 0.001 0.000 0.243 277 I C 2.511 178.588 176.117 -0.067 0.000 1.080 277 I CA 1.345 62.605 61.300 -0.066 0.000 1.339 277 I CB -0.162 37.811 38.000 -0.045 0.000 1.039 277 I HN 0.235 nan 8.210 nan 0.000 0.409 278 E N 0.277 120.447 120.200 -0.049 0.000 2.072 278 E HA -0.189 4.162 4.350 0.001 0.000 0.191 278 E C 1.897 178.469 176.600 -0.047 0.000 0.985 278 E CA 0.890 57.265 56.400 -0.042 0.000 0.801 278 E CB -0.381 29.306 29.700 -0.022 0.000 0.750 278 E HN 0.269 nan 8.360 nan 0.000 0.452 279 L N -0.119 121.076 121.223 -0.048 0.000 2.017 279 L HA -0.162 4.179 4.340 0.001 0.000 0.208 279 L C 2.119 178.949 176.870 -0.068 0.000 1.073 279 L CA 1.361 56.172 54.840 -0.049 0.000 0.745 279 L CB -0.566 41.461 42.059 -0.054 0.000 0.894 279 L HN 0.013 nan 8.230 nan 0.000 0.432 280 V N -0.134 119.726 119.914 -0.091 0.000 2.255 280 V HA -0.378 3.743 4.120 0.001 0.000 0.247 280 V C 2.588 178.620 176.094 -0.103 0.000 1.051 280 V CA 2.348 64.590 62.300 -0.097 0.000 1.018 280 V CB -0.680 31.079 31.823 -0.107 0.000 0.641 280 V HN 0.479 nan 8.190 nan 0.000 0.445 281 K N -0.097 120.239 120.400 -0.108 0.000 2.074 281 K HA -0.272 4.048 4.320 0.001 0.000 0.209 281 K C 2.245 178.790 176.600 -0.092 0.000 1.048 281 K CA 1.948 58.164 56.287 -0.118 0.000 0.926 281 K CB -0.246 32.189 32.500 -0.108 0.000 0.713 281 K HN 0.428 nan 8.250 nan 0.000 0.444 282 K N 1.553 121.913 120.400 -0.068 0.000 2.001 282 K HA -0.114 4.206 4.320 0.001 0.000 0.208 282 K C 1.515 178.087 176.600 -0.046 0.000 1.048 282 K CA 1.360 57.618 56.287 -0.049 0.000 0.932 282 K CB 0.156 32.635 32.500 -0.034 0.000 0.715 282 K HN -0.066 nan 8.250 nan 0.000 0.437 283 K N 0.712 121.084 120.400 -0.047 0.000 2.525 283 K HA -0.082 4.239 4.320 0.001 0.000 0.192 283 K C -0.232 176.340 176.600 -0.047 0.000 1.029 283 K CA 0.697 56.961 56.287 -0.038 0.000 1.029 283 K CB -0.040 32.442 32.500 -0.030 0.000 0.814 283 K HN 0.276 nan 8.250 nan 0.000 0.503 284 D N 1.025 121.381 120.400 -0.073 0.000 2.689 284 D HA -0.179 4.462 4.640 0.001 0.000 0.237 284 D C -0.882 175.364 176.300 -0.089 0.000 1.148 284 D CA 0.475 54.416 54.000 -0.098 0.000 0.656 284 D CB -1.293 39.461 40.800 -0.077 0.000 1.050 284 D HN 0.223 nan 8.370 nan 0.000 0.426 285 I N 0.394 120.910 120.570 -0.089 0.000 2.440 285 I HA 0.317 4.487 4.170 0.001 0.000 0.294 285 I C 0.791 176.845 176.117 -0.105 0.000 0.995 285 I CA -0.932 60.330 61.300 -0.063 0.000 1.306 285 I CB 1.382 39.357 38.000 -0.042 0.000 1.407 285 I HN 0.131 nan 8.210 nan 0.000 0.501 286 L N 6.615 127.791 121.223 -0.079 0.000 2.322 286 L HA 0.534 4.874 4.340 0.001 0.000 0.279 286 L C -1.020 175.814 176.870 -0.059 0.000 1.036 286 L CA -0.552 54.229 54.840 -0.099 0.000 0.807 286 L CB 1.090 43.097 42.059 -0.087 0.000 1.226 286 L HN 0.465 nan 8.230 nan 0.000 0.433 287 L N 4.561 125.750 121.223 -0.056 0.000 2.264 287 L HA 0.369 4.710 4.340 0.001 0.000 0.289 287 L C -0.196 176.648 176.870 -0.043 0.000 1.044 287 L CA -0.394 54.423 54.840 -0.037 0.000 0.807 287 L CB 1.062 43.108 42.059 -0.023 0.000 1.192 287 L HN 0.622 nan 8.230 nan 0.000 0.425 288 E N 3.424 123.577 120.200 -0.079 0.000 1.861 288 E HA 0.212 4.562 4.350 0.001 0.000 0.263 288 E C -0.741 175.713 176.600 -0.244 0.000 1.137 288 E CA -0.369 55.955 56.400 -0.126 0.000 0.944 288 E CB 0.925 30.578 29.700 -0.078 0.000 1.092 288 E HN 0.302 nan 8.360 nan 0.000 0.420 289 V N 2.480 122.297 119.914 -0.161 0.000 2.498 289 V HA 0.064 4.184 4.120 0.001 0.000 0.279 289 V C 0.132 176.105 176.094 -0.203 0.000 1.048 289 V CA -0.667 61.550 62.300 -0.139 0.000 0.967 289 V CB 1.175 32.965 31.823 -0.055 0.000 0.988 289 V HN 0.774 nan 8.190 nan 0.000 0.473 290 C N 7.040 126.242 119.300 -0.162 0.000 2.621 290 C HA 0.328 4.789 4.460 0.001 0.000 0.272 290 C C -1.046 173.904 174.990 -0.067 0.000 1.119 290 C CA -0.913 58.025 59.018 -0.133 0.000 1.593 290 C CB 0.139 27.790 27.740 -0.149 0.000 1.749 290 C HN 0.708 nan 8.230 nan 0.000 0.420 291 P HA -0.147 nan 4.420 nan 0.000 0.213 291 P C 1.644 178.858 177.300 -0.142 0.000 1.170 291 P CA 1.605 64.527 63.100 -0.296 0.000 0.902 291 P CB 0.201 31.636 31.700 -0.442 0.000 0.789 292 I N -0.958 119.517 120.570 -0.158 0.000 2.163 292 I HA -0.284 3.887 4.170 0.001 0.000 0.243 292 I C 2.548 178.428 176.117 -0.396 0.000 1.085 292 I CA 1.765 62.940 61.300 -0.208 0.000 1.347 292 I CB -0.876 37.032 38.000 -0.153 0.000 1.044 292 I HN 0.048 nan 8.210 nan 0.000 0.408 293 S N 1.087 116.541 115.700 -0.409 0.000 2.372 293 S HA -0.287 4.183 4.470 0.001 0.000 0.227 293 S C 1.697 176.127 174.600 -0.283 0.000 1.044 293 S CA 2.469 60.380 58.200 -0.482 0.000 1.050 293 S CB -0.618 62.593 63.200 0.017 0.000 0.901 293 S HN 0.506 nan 8.310 nan 0.000 0.447 294 N N 0.343 118.979 118.700 -0.107 0.000 2.120 294 N HA -0.105 4.635 4.740 0.001 0.000 0.188 294 N C 1.737 177.196 175.510 -0.085 0.000 1.024 294 N CA 1.346 54.359 53.050 -0.062 0.000 0.852 294 N CB -0.251 38.293 38.487 0.096 0.000 1.003 294 N HN 0.292 nan 8.380 nan 0.000 0.424 295 L N 1.166 122.341 121.223 -0.080 0.000 2.027 295 L HA -0.026 4.315 4.340 0.001 0.000 0.206 295 L C 1.802 178.615 176.870 -0.094 0.000 1.074 295 L CA 1.384 56.174 54.840 -0.083 0.000 0.745 295 L CB -0.381 41.622 42.059 -0.092 0.000 0.898 295 L HN 0.178 nan 8.230 nan 0.000 0.433 296 L N -1.059 120.070 121.223 -0.157 0.000 2.141 296 L HA -0.159 4.182 4.340 0.001 0.000 0.209 296 L C 1.963 178.910 176.870 0.130 0.000 1.094 296 L CA 0.869 55.683 54.840 -0.044 0.000 0.763 296 L CB -0.298 41.672 42.059 -0.148 0.000 0.908 296 L HN 0.277 nan 8.230 nan 0.000 0.437 297 L N -0.295 120.909 121.223 -0.031 0.000 2.611 297 L HA 0.121 4.461 4.340 0.001 0.000 0.229 297 L C 0.161 177.017 176.870 -0.024 0.000 1.137 297 L CA -0.132 54.688 54.840 -0.032 0.000 0.901 297 L CB -0.220 41.710 42.059 -0.214 0.000 1.098 297 L HN 0.365 nan 8.230 nan 0.000 0.456 298 N N 0.614 119.301 118.700 -0.021 0.000 2.754 298 N HA -0.231 4.510 4.740 0.001 0.000 0.248 298 N C 0.273 175.748 175.510 -0.059 0.000 1.093 298 N CA 0.920 53.954 53.050 -0.027 0.000 0.699 298 N CB -1.761 36.728 38.487 0.004 0.000 1.016 298 N HN 0.524 nan 8.380 nan 0.000 0.552 299 N N -0.526 118.119 118.700 -0.092 0.000 2.325 299 N HA 0.076 4.817 4.740 0.001 0.000 0.182 299 N C 0.529 175.959 175.510 -0.133 0.000 1.088 299 N CA 0.432 53.412 53.050 -0.117 0.000 0.879 299 N CB 0.698 39.090 38.487 -0.159 0.000 0.983 299 N HN 0.322 nan 8.380 nan 0.000 0.471 300 V N -2.723 117.117 119.914 -0.123 0.000 3.001 300 V HA 0.406 4.526 4.120 0.001 0.000 0.314 300 V C 0.508 176.553 176.094 -0.081 0.000 1.099 300 V CA -0.979 61.241 62.300 -0.133 0.000 0.989 300 V CB 2.373 34.087 31.823 -0.181 0.000 1.040 300 V HN -0.142 nan 8.190 nan 0.000 0.434 301 K N 1.169 121.528 120.400 -0.068 0.000 2.116 301 K HA 0.170 4.490 4.320 0.001 0.000 0.203 301 K C 0.705 177.277 176.600 -0.047 0.000 1.052 301 K CA 1.543 57.801 56.287 -0.048 0.000 0.952 301 K CB 0.091 32.568 32.500 -0.038 0.000 0.729 301 K HN 0.990 nan 8.250 nan 0.000 0.446 302 S N -1.393 114.277 115.700 -0.050 0.000 2.688 302 S HA 0.247 4.717 4.470 0.001 0.000 0.275 302 S C 0.382 174.940 174.600 -0.070 0.000 1.175 302 S CA -0.852 57.306 58.200 -0.070 0.000 0.818 302 S CB 1.145 64.308 63.200 -0.060 0.000 1.157 302 S HN -0.051 nan 8.310 nan 0.000 0.482 303 M N 1.268 120.768 119.600 -0.167 0.000 2.254 303 M HA 0.086 4.566 4.480 0.001 0.000 0.265 303 M C 0.924 177.203 176.300 -0.034 0.000 1.066 303 M CA 1.666 56.874 55.300 -0.153 0.000 1.123 303 M CB -0.936 31.410 32.600 -0.422 0.000 1.388 303 M HN 0.733 nan 8.290 nan 0.000 0.425 304 D N -0.329 120.044 120.400 -0.044 0.000 2.190 304 D HA -0.141 4.499 4.640 0.001 0.000 0.200 304 D C 1.453 177.788 176.300 0.057 0.000 0.992 304 D CA 1.992 56.030 54.000 0.064 0.000 0.854 304 D CB -0.398 40.442 40.800 0.066 0.000 0.936 304 D HN 0.559 nan 8.370 nan 0.000 0.462 305 T N -2.558 112.017 114.554 0.035 0.000 3.215 305 T HA -0.009 4.342 4.350 0.001 0.000 0.271 305 T C 0.516 175.234 174.700 0.030 0.000 1.012 305 T CA -0.607 61.508 62.100 0.026 0.000 0.899 305 T CB -0.165 68.699 68.868 -0.006 0.000 1.089 305 T HN 0.061 nan 8.240 nan 0.000 0.552 306 H N 3.715 122.781 119.070 -0.007 0.000 3.004 306 H HA 0.142 4.699 4.556 0.001 0.000 0.316 306 H C -1.704 173.640 175.328 0.026 0.000 1.014 306 H CA -1.281 54.764 56.048 -0.005 0.000 1.454 306 H CB 1.706 31.458 29.762 -0.016 0.000 1.472 306 H HN 0.122 nan 8.280 nan 0.000 0.571 307 P HA -0.064 nan 4.420 nan 0.000 0.242 307 P C 1.688 179.110 177.300 0.202 0.000 1.197 307 P CA 0.310 63.441 63.100 0.052 0.000 0.765 307 P CB 0.002 31.666 31.700 -0.060 0.000 0.936 308 I N -0.048 120.782 120.570 0.432 0.000 2.286 308 I HA -0.246 3.925 4.170 0.001 0.000 0.248 308 I C 2.552 178.902 176.117 0.388 0.000 1.115 308 I CA 1.188 62.690 61.300 0.337 0.000 1.392 308 I CB 0.030 38.126 38.000 0.160 0.000 1.065 308 I HN -0.158 nan 8.210 nan 0.000 0.418 309 R N 1.643 122.361 120.500 0.363 0.000 2.094 309 R HA -0.273 4.067 4.340 0.001 0.000 0.239 309 R C 2.372 178.770 176.300 0.162 0.000 1.137 309 R CA 2.296 58.522 56.100 0.211 0.000 0.943 309 R CB -0.537 29.823 30.300 0.100 0.000 0.850 309 R HN 0.325 nan 8.270 nan 0.000 0.433 310 K N -0.062 120.417 120.400 0.131 0.000 2.057 310 K HA -0.126 4.194 4.320 0.001 0.000 0.207 310 K C 2.043 178.702 176.600 0.098 0.000 1.049 310 K CA 1.646 57.985 56.287 0.086 0.000 0.931 310 K CB -0.141 32.391 32.500 0.053 0.000 0.714 310 K HN 0.251 nan 8.250 nan 0.000 0.440 311 L N 0.025 121.325 121.223 0.129 0.000 2.056 311 L HA -0.175 4.165 4.340 0.001 0.000 0.207 311 L C 2.530 179.480 176.870 0.133 0.000 1.078 311 L CA 1.350 56.252 54.840 0.103 0.000 0.749 311 L CB -0.597 41.524 42.059 0.104 0.000 0.901 311 L HN 0.241 nan 8.230 nan 0.000 0.433 312 Y N 1.129 121.509 120.300 0.133 0.000 2.097 312 Y HA -0.325 4.225 4.550 0.001 0.000 0.282 312 Y C 2.294 178.260 175.900 0.110 0.000 1.152 312 Y CA 1.981 60.190 58.100 0.181 0.000 1.136 312 Y CB -0.139 38.475 38.460 0.258 0.000 0.975 312 Y HN 0.209 nan 8.280 nan 0.000 0.498 313 D N -0.002 120.510 120.400 0.187 0.000 2.178 313 D HA -0.120 4.520 4.640 0.001 0.000 0.201 313 D C 2.059 178.352 176.300 -0.012 0.000 0.980 313 D CA 1.296 55.341 54.000 0.076 0.000 0.842 313 D CB -0.492 40.355 40.800 0.077 0.000 0.948 313 D HN 0.472 nan 8.370 nan 0.000 0.472 314 A N -0.251 122.563 122.820 -0.010 0.000 2.209 314 A HA 0.318 4.638 4.320 0.001 0.000 0.212 314 A C 1.764 179.304 177.584 -0.073 0.000 1.158 314 A CA 1.250 53.267 52.037 -0.033 0.000 0.742 314 A CB -0.336 18.652 19.000 -0.020 0.000 0.790 314 A HN 0.273 nan 8.150 nan 0.000 0.472 315 G N -1.671 107.056 108.800 -0.121 0.000 2.132 315 G HA2 -0.171 3.789 3.960 0.001 0.000 0.234 315 G HA3 -0.171 3.789 3.960 0.001 0.000 0.234 315 G C 0.062 174.826 174.900 -0.226 0.000 0.989 315 G CA 0.054 45.054 45.100 -0.167 0.000 0.676 315 G HN 0.780 nan 8.290 nan 0.000 0.522 316 V N 1.061 120.856 119.914 -0.199 0.000 2.530 316 V HA 0.272 4.392 4.120 0.001 0.000 0.282 316 V C 1.064 176.922 176.094 -0.394 0.000 1.048 316 V CA -0.419 61.742 62.300 -0.232 0.000 0.997 316 V CB 1.384 33.137 31.823 -0.117 0.000 0.987 316 V HN 0.327 nan 8.190 nan 0.000 0.477 317 K N 4.144 124.177 120.400 -0.612 0.000 2.419 317 K HA 0.326 4.646 4.320 0.001 0.000 0.282 317 K C -0.377 176.073 176.600 -0.250 0.000 1.056 317 K CA 0.009 55.775 56.287 -0.868 0.000 1.035 317 K CB 0.552 32.486 32.500 -0.945 0.000 0.921 317 K HN 0.636 nan 8.250 nan 0.000 0.472 318 V N -0.457 119.514 119.914 0.094 0.000 2.876 318 V HA 0.642 4.763 4.120 0.001 0.000 0.312 318 V C -0.328 175.940 176.094 0.291 0.000 1.085 318 V CA -0.954 61.462 62.300 0.193 0.000 0.945 318 V CB 1.855 33.812 31.823 0.223 0.000 1.017 318 V HN 0.753 nan 8.190 nan 0.000 0.428 319 S N 2.125 117.897 115.700 0.119 0.000 2.600 319 S HA 0.863 5.333 4.470 0.001 0.000 0.300 319 S C -0.572 173.995 174.600 -0.056 0.000 1.087 319 S CA -0.783 57.458 58.200 0.069 0.000 0.965 319 S CB 1.820 65.054 63.200 0.057 0.000 1.089 319 S HN 1.250 nan 8.310 nan 0.000 0.496 320 V N 2.997 122.839 119.914 -0.119 0.000 2.465 320 V HA 0.525 4.646 4.120 0.001 0.000 0.279 320 V C -0.066 175.963 176.094 -0.109 0.000 1.045 320 V CA -0.548 61.614 62.300 -0.230 0.000 0.938 320 V CB 0.340 31.825 31.823 -0.563 0.000 0.986 320 V HN 0.917 nan 8.190 nan 0.000 0.467 321 N N 2.038 120.669 118.700 -0.114 0.000 2.525 321 N HA 0.327 5.067 4.740 0.001 0.000 0.270 321 N C 0.446 175.947 175.510 -0.015 0.000 1.321 321 N CA -0.145 52.879 53.050 -0.044 0.000 0.797 321 N CB 2.365 40.816 38.487 -0.060 0.000 1.529 321 N HN 0.635 nan 8.380 nan 0.000 0.491 322 S N -0.902 114.839 115.700 0.068 0.000 2.506 322 S HA 0.084 4.555 4.470 0.001 0.000 0.219 322 S C 0.640 175.378 174.600 0.230 0.000 1.031 322 S CA 0.689 58.967 58.200 0.130 0.000 0.911 322 S CB 0.534 63.823 63.200 0.148 0.000 0.812 322 S HN 0.678 nan 8.310 nan 0.000 0.497 323 D N 1.889 122.449 120.400 0.265 0.000 4.365 323 D HA -0.184 4.457 4.640 0.001 0.000 0.198 323 D C -0.999 175.527 176.300 0.377 0.000 0.997 323 D CA 2.270 56.521 54.000 0.418 0.000 2.182 323 D CB -1.538 39.481 40.800 0.366 0.000 1.147 323 D HN 0.552 nan 8.370 nan 0.000 0.409 324 D N -0.024 120.504 120.400 0.213 0.000 2.621 324 D HA 0.248 4.889 4.640 0.001 0.000 0.274 324 D C -2.092 174.092 176.300 -0.193 0.000 1.215 324 D CA -0.961 52.973 54.000 -0.110 0.000 0.810 324 D CB 1.643 42.160 40.800 -0.472 0.000 1.248 324 D HN 0.171 nan 8.370 nan 0.000 0.517 325 P HA -0.162 nan 4.420 nan 0.000 0.216 325 P C 1.699 178.873 177.300 -0.211 0.000 1.150 325 P CA 1.147 64.245 63.100 -0.003 0.000 0.843 325 P CB 0.413 32.141 31.700 0.048 0.000 0.787 326 G N -0.876 107.565 108.800 -0.599 0.000 2.404 326 G HA2 -0.235 3.725 3.960 0.001 0.000 0.215 326 G HA3 -0.235 3.725 3.960 0.001 0.000 0.215 326 G C 1.409 175.898 174.900 -0.686 0.000 1.174 326 G CA 0.875 45.153 45.100 -1.370 0.000 0.780 326 G HN 0.088 nan 8.290 nan 0.000 0.537 327 M N 0.100 119.392 119.600 -0.514 0.000 2.159 327 M HA 0.129 4.610 4.480 0.001 0.000 0.263 327 M C 1.869 178.183 176.300 0.023 0.000 1.063 327 M CA 0.794 55.947 55.300 -0.245 0.000 1.110 327 M CB -0.982 31.401 32.600 -0.362 0.000 1.374 327 M HN 0.240 nan 8.290 nan 0.000 0.411 328 F N -0.737 119.292 119.950 0.132 0.000 2.721 328 F HA 0.332 4.859 4.527 0.001 0.000 0.301 328 F C 1.059 176.922 175.800 0.105 0.000 1.096 328 F CA -0.741 57.355 58.000 0.160 0.000 1.308 328 F CB -0.655 38.428 39.000 0.138 0.000 1.086 328 F HN -0.049 nan 8.300 nan 0.000 0.587 329 L N 1.043 122.388 121.223 0.203 0.000 3.739 329 L HA -0.283 4.057 4.340 0.001 0.000 0.442 329 L C -0.614 176.367 176.870 0.185 0.000 1.241 329 L CA 0.336 55.274 54.840 0.165 0.000 0.819 329 L CB -2.124 40.032 42.059 0.161 0.000 1.679 329 L HN 0.139 nan 8.230 nan 0.000 0.889 330 S N -0.564 115.261 115.700 0.208 0.000 2.668 330 S HA 0.480 4.951 4.470 0.001 0.000 0.277 330 S C -0.173 174.542 174.600 0.192 0.000 1.170 330 S CA -0.830 57.490 58.200 0.201 0.000 0.994 330 S CB 2.435 65.757 63.200 0.203 0.000 1.051 330 S HN 0.344 nan 8.310 nan 0.000 0.484 331 N N 0.731 119.539 118.700 0.180 0.000 2.681 331 N HA 0.432 5.173 4.740 0.001 0.000 0.311 331 N C 1.212 176.800 175.510 0.131 0.000 1.303 331 N CA -0.704 52.443 53.050 0.162 0.000 0.926 331 N CB 0.497 39.086 38.487 0.170 0.000 1.136 331 N HN 0.503 nan 8.380 nan 0.000 0.592 332 I N 1.533 122.159 120.570 0.094 0.000 2.179 332 I HA -0.179 3.992 4.170 0.001 0.000 0.242 332 I C 1.598 177.734 176.117 0.031 0.000 1.088 332 I CA 1.456 62.792 61.300 0.060 0.000 1.357 332 I CB -0.562 37.453 38.000 0.025 0.000 1.051 332 I HN 0.442 nan 8.210 nan 0.000 0.409 333 N N 0.764 119.414 118.700 -0.083 0.000 2.309 333 N HA -0.162 4.579 4.740 0.001 0.000 0.182 333 N C 1.404 176.865 175.510 -0.082 0.000 1.018 333 N CA 1.295 54.181 53.050 -0.273 0.000 0.876 333 N CB -0.478 37.582 38.487 -0.712 0.000 0.972 333 N HN 0.430 nan 8.380 nan 0.000 0.434 334 D N 0.764 121.239 120.400 0.124 0.000 2.178 334 D HA -0.068 4.572 4.640 0.001 0.000 0.201 334 D C 1.474 177.803 176.300 0.048 0.000 0.980 334 D CA 0.622 54.731 54.000 0.181 0.000 0.842 334 D CB -0.214 40.704 40.800 0.198 0.000 0.948 334 D HN 0.330 nan 8.370 nan 0.000 0.472 335 N N -0.268 118.429 118.700 -0.005 0.000 2.216 335 N HA -0.128 4.612 4.740 0.001 0.000 0.183 335 N C 1.786 177.128 175.510 -0.282 0.000 1.017 335 N CA 0.541 53.524 53.050 -0.112 0.000 0.861 335 N CB -0.150 38.269 38.487 -0.115 0.000 0.986 335 N HN 0.250 nan 8.380 nan 0.000 0.428 336 Y N 1.870 121.831 120.300 -0.565 0.000 2.081 336 Y HA -0.232 4.318 4.550 0.001 0.000 0.280 336 Y C 2.663 178.015 175.900 -0.914 0.000 1.163 336 Y CA 1.521 58.972 58.100 -1.083 0.000 1.135 336 Y CB -0.663 36.775 38.460 -1.703 0.000 0.970 336 Y HN 0.091 nan 8.280 nan 0.000 0.498 337 E N 0.566 120.460 120.200 -0.510 0.000 2.058 337 E HA -0.198 4.152 4.350 0.001 0.000 0.194 337 E C 2.023 178.716 176.600 0.154 0.000 0.997 337 E CA 1.640 58.061 56.400 0.035 0.000 0.801 337 E CB -0.100 29.796 29.700 0.327 0.000 0.746 337 E HN 0.077 nan 8.360 nan 0.000 0.450 338 K N 0.148 120.598 120.400 0.083 0.000 2.044 338 K HA -0.145 4.175 4.320 0.001 0.000 0.210 338 K C 2.304 178.993 176.600 0.148 0.000 1.049 338 K CA 1.395 57.778 56.287 0.160 0.000 0.927 338 K CB -0.629 31.911 32.500 0.067 0.000 0.713 338 K HN 0.309 nan 8.250 nan 0.000 0.443 339 L N -0.464 120.760 121.223 0.002 0.000 2.093 339 L HA -0.188 4.153 4.340 0.001 0.000 0.208 339 L C 2.542 179.531 176.870 0.199 0.000 1.085 339 L CA 1.083 55.918 54.840 -0.007 0.000 0.755 339 L CB -0.562 41.285 42.059 -0.354 0.000 0.904 339 L HN 0.111 nan 8.230 nan 0.000 0.435 340 Y N 0.911 121.299 120.300 0.146 0.000 2.070 340 Y HA -0.288 4.262 4.550 0.001 0.000 0.280 340 Y C 2.528 178.514 175.900 0.143 0.000 1.148 340 Y CA 1.665 59.897 58.100 0.219 0.000 1.125 340 Y CB -0.065 38.636 38.460 0.401 0.000 0.975 340 Y HN -0.052 nan 8.280 nan 0.000 0.492 341 I N -0.319 120.274 120.570 0.039 0.000 2.252 341 I HA -0.289 3.882 4.170 0.001 0.000 0.245 341 I C 2.012 177.942 176.117 -0.312 0.000 1.102 341 I CA 1.806 62.993 61.300 -0.189 0.000 1.385 341 I CB -1.224 36.665 38.000 -0.186 0.000 1.064 341 I HN 0.450 nan 8.210 nan 0.000 0.414 342 H N -0.784 118.286 119.070 -0.000 0.000 2.639 342 H HA 0.305 4.862 4.556 0.001 0.000 0.267 342 H C 1.557 176.886 175.328 0.002 0.000 0.958 342 H CA 0.494 56.545 56.048 0.005 0.000 1.221 342 H CB 1.172 30.949 29.762 0.025 0.000 1.446 342 H HN 0.249 nan 8.280 nan 0.000 0.512 343 L N 0.372 121.666 121.223 0.119 0.000 3.184 343 L HA 0.107 4.448 4.340 0.001 0.000 0.283 343 L C 0.390 177.221 176.870 -0.064 0.000 1.218 343 L CA -0.147 54.749 54.840 0.093 0.000 1.028 343 L CB 0.481 42.702 42.059 0.270 0.000 1.400 343 L HN 0.071 nan 8.230 nan 0.000 0.591 344 N N 0.742 119.361 118.700 -0.135 0.000 2.725 344 N HA -0.261 4.479 4.740 0.001 0.000 0.249 344 N C -0.276 175.064 175.510 -0.285 0.000 1.103 344 N CA 0.444 53.343 53.050 -0.252 0.000 0.707 344 N CB -1.475 36.879 38.487 -0.221 0.000 1.043 344 N HN 0.179 nan 8.380 nan 0.000 0.553 345 F N 0.312 120.073 119.950 -0.315 0.000 2.506 345 F HA 0.176 4.704 4.527 0.001 0.000 0.351 345 F C 1.814 177.382 175.800 -0.387 0.000 1.136 345 F CA 0.971 58.655 58.000 -0.526 0.000 1.298 345 F CB 0.624 39.071 39.000 -0.920 0.000 1.145 345 F HN 0.162 nan 8.300 nan 0.000 0.593 346 T N 1.084 115.462 114.554 -0.293 0.000 2.950 346 T HA 0.312 4.662 4.350 0.001 0.000 0.288 346 T C 0.688 175.386 174.700 -0.003 0.000 1.035 346 T CA -0.951 61.129 62.100 -0.033 0.000 1.028 346 T CB 1.400 70.239 68.868 -0.048 0.000 1.109 346 T HN 0.484 nan 8.240 nan 0.000 0.514 347 L N 1.117 122.508 121.223 0.280 0.000 2.013 347 L HA -0.040 4.300 4.340 0.001 0.000 0.212 347 L C 2.425 179.434 176.870 0.233 0.000 1.073 347 L CA 2.011 57.087 54.840 0.394 0.000 0.753 347 L CB -1.340 40.896 42.059 0.295 0.000 0.890 347 L HN 0.876 nan 8.230 nan 0.000 0.432 348 E N -0.254 120.013 120.200 0.111 0.000 2.070 348 E HA -0.255 4.095 4.350 0.001 0.000 0.197 348 E C 2.068 178.679 176.600 0.019 0.000 1.004 348 E CA 2.005 58.440 56.400 0.058 0.000 0.805 348 E CB -0.282 29.437 29.700 0.031 0.000 0.744 348 E HN 0.623 nan 8.360 nan 0.000 0.451 349 E N -0.253 119.901 120.200 -0.076 0.000 2.072 349 E HA -0.126 4.225 4.350 0.001 0.000 0.190 349 E C 1.869 178.413 176.600 -0.093 0.000 0.982 349 E CA 0.732 57.026 56.400 -0.176 0.000 0.803 349 E CB -0.227 29.173 29.700 -0.501 0.000 0.755 349 E HN 0.159 nan 8.360 nan 0.000 0.453 350 F N 0.878 120.844 119.950 0.026 0.000 2.087 350 F HA -0.259 4.268 4.527 0.001 0.000 0.299 350 F C 2.340 178.168 175.800 0.048 0.000 1.100 350 F CA 1.134 59.153 58.000 0.031 0.000 1.226 350 F CB -0.520 38.586 39.000 0.176 0.000 0.983 350 F HN 0.062 nan 8.300 nan 0.000 0.479 351 M N -0.807 118.936 119.600 0.238 0.000 2.175 351 M HA -0.139 4.341 4.480 0.001 0.000 0.264 351 M C 2.450 178.753 176.300 0.005 0.000 1.063 351 M CA 1.392 56.776 55.300 0.139 0.000 1.119 351 M CB -1.237 31.435 32.600 0.121 0.000 1.377 351 M HN 0.183 nan 8.290 nan 0.000 0.415 352 I N 0.095 120.606 120.570 -0.099 0.000 2.179 352 I HA -0.323 3.847 4.170 0.001 0.000 0.242 352 I C 2.530 178.229 176.117 -0.698 0.000 1.088 352 I CA 1.311 62.376 61.300 -0.392 0.000 1.357 352 I CB -0.251 37.528 38.000 -0.369 0.000 1.051 352 I HN 0.240 nan 8.210 nan 0.000 0.409 353 M N -0.188 119.184 119.600 -0.379 0.000 2.159 353 M HA -0.218 4.263 4.480 0.001 0.000 0.263 353 M C 2.057 178.367 176.300 0.017 0.000 1.063 353 M CA 1.693 56.911 55.300 -0.136 0.000 1.110 353 M CB -0.630 32.036 32.600 0.111 0.000 1.374 353 M HN 0.232 nan 8.290 nan 0.000 0.411 354 N N 0.894 119.616 118.700 0.037 0.000 2.166 354 N HA -0.149 4.591 4.740 0.001 0.000 0.186 354 N C 1.339 176.855 175.510 0.010 0.000 1.019 354 N CA 1.335 54.437 53.050 0.087 0.000 0.856 354 N CB -0.166 38.422 38.487 0.170 0.000 0.993 354 N HN 0.290 nan 8.380 nan 0.000 0.426 355 N N -0.584 118.090 118.700 -0.043 0.000 2.188 355 N HA -0.133 4.608 4.740 0.001 0.000 0.184 355 N C 1.166 176.710 175.510 0.056 0.000 1.018 355 N CA 0.914 53.921 53.050 -0.071 0.000 0.858 355 N CB -0.216 38.246 38.487 -0.042 0.000 0.989 355 N HN 0.426 nan 8.380 nan 0.000 0.426 356 W N 1.585 122.898 121.300 0.022 0.000 2.358 356 W HA 0.057 4.718 4.660 0.001 0.000 0.303 356 W C 2.549 179.033 176.519 -0.059 0.000 1.208 356 W CA 0.518 57.857 57.345 -0.010 0.000 1.274 356 W CB -1.242 28.225 29.460 0.011 0.000 1.138 356 W HN 0.044 nan 8.180 nan 0.000 0.515 357 A N 0.206 123.140 122.820 0.191 0.000 1.883 357 A HA -0.246 4.074 4.320 0.001 0.000 0.217 357 A C 1.945 179.505 177.584 -0.040 0.000 1.186 357 A CA 1.819 53.881 52.037 0.042 0.000 0.624 357 A CB -1.465 17.558 19.000 0.038 0.000 0.822 357 A HN 0.200 nan 8.150 nan 0.000 0.444 358 F N 1.016 120.817 119.950 -0.247 0.000 2.095 358 F HA -0.195 4.332 4.527 0.001 0.000 0.298 358 F C 2.160 177.822 175.800 -0.230 0.000 1.104 358 F CA 2.335 60.104 58.000 -0.385 0.000 1.232 358 F CB -0.546 37.880 39.000 -0.957 0.000 0.987 358 F HN 0.392 nan 8.300 nan 0.000 0.475 359 E N -0.255 119.788 120.200 -0.261 0.000 2.110 359 E HA -0.184 4.166 4.350 0.001 0.000 0.193 359 E C 1.719 178.193 176.600 -0.209 0.000 0.988 359 E CA 1.187 57.437 56.400 -0.250 0.000 0.804 359 E CB -0.085 29.613 29.700 -0.004 0.000 0.745 359 E HN 0.210 nan 8.360 nan 0.000 0.458 360 K N 0.786 121.101 120.400 -0.143 0.000 2.444 360 K HA 0.119 4.440 4.320 0.001 0.000 0.193 360 K C 0.598 177.037 176.600 -0.268 0.000 1.024 360 K CA 0.019 56.222 56.287 -0.139 0.000 1.077 360 K CB 0.343 32.785 32.500 -0.097 0.000 0.833 360 K HN -0.065 nan 8.250 nan 0.000 0.517 361 S N 0.463 115.977 115.700 -0.310 0.000 2.563 361 S HA 0.021 4.491 4.470 0.001 0.000 0.284 361 S C 0.596 175.052 174.600 -0.240 0.000 1.331 361 S CA -0.361 57.633 58.200 -0.344 0.000 1.047 361 S CB 0.199 63.237 63.200 -0.270 0.000 0.859 361 S HN 0.107 nan 8.310 nan 0.000 0.514 362 F N 3.513 123.284 119.950 -0.298 0.000 2.797 362 F HA 0.167 4.694 4.527 0.001 0.000 0.302 362 F C 1.159 176.798 175.800 -0.268 0.000 1.130 362 F CA -0.485 57.203 58.000 -0.520 0.000 1.387 362 F CB -1.516 37.272 39.000 -0.352 0.000 1.107 362 F HN 0.457 nan 8.300 nan 0.000 0.577 363 V N -0.823 119.103 119.914 0.020 0.000 3.319 363 V HA 0.369 4.490 4.120 0.001 0.000 0.303 363 V C 0.758 176.883 176.094 0.052 0.000 1.094 363 V CA -1.167 61.169 62.300 0.060 0.000 1.106 363 V CB 0.564 32.421 31.823 0.057 0.000 1.099 363 V HN 0.256 nan 8.190 nan 0.000 0.476 364 S N 0.694 116.442 115.700 0.080 0.000 2.579 364 S HA 0.079 4.549 4.470 0.001 0.000 0.275 364 S C 0.647 175.273 174.600 0.043 0.000 1.345 364 S CA 0.308 58.554 58.200 0.077 0.000 1.031 364 S CB 0.706 63.956 63.200 0.083 0.000 0.892 364 S HN 0.837 nan 8.310 nan 0.000 0.529 365 D N 1.221 121.645 120.400 0.041 0.000 2.190 365 D HA -0.106 4.534 4.640 0.001 0.000 0.200 365 D C 1.211 177.534 176.300 0.038 0.000 0.992 365 D CA 1.447 55.462 54.000 0.026 0.000 0.854 365 D CB -0.298 40.520 40.800 0.031 0.000 0.936 365 D HN 0.649 nan 8.370 nan 0.000 0.462 366 D N -0.531 119.896 120.400 0.045 0.000 2.117 366 D HA -0.076 4.564 4.640 0.001 0.000 0.198 366 D C 2.275 178.605 176.300 0.050 0.000 0.982 366 D CA 0.327 54.356 54.000 0.048 0.000 0.828 366 D CB -0.223 40.605 40.800 0.048 0.000 0.967 366 D HN 0.074 nan 8.370 nan 0.000 0.464 367 V N 0.961 120.906 119.914 0.052 0.000 2.343 367 V HA -0.217 3.903 4.120 0.001 0.000 0.247 367 V C 2.306 178.431 176.094 0.052 0.000 1.051 367 V CA 1.490 63.807 62.300 0.029 0.000 1.036 367 V CB -0.303 31.556 31.823 0.060 0.000 0.654 367 V HN 0.166 nan 8.190 nan 0.000 0.451 368 K N 0.657 121.105 120.400 0.081 0.000 2.057 368 K HA -0.163 4.158 4.320 0.001 0.000 0.207 368 K C 2.474 179.239 176.600 0.274 0.000 1.049 368 K CA 1.741 58.136 56.287 0.180 0.000 0.931 368 K CB -0.368 32.094 32.500 -0.064 0.000 0.714 368 K HN 0.632 nan 8.250 nan 0.000 0.440 369 S N 1.088 116.874 115.700 0.142 0.000 2.370 369 S HA -0.246 4.224 4.470 0.001 0.000 0.226 369 S C 2.059 176.712 174.600 0.088 0.000 1.033 369 S CA 1.566 59.839 58.200 0.123 0.000 1.011 369 S CB -0.283 62.960 63.200 0.072 0.000 0.852 369 S HN 0.398 nan 8.310 nan 0.000 0.457 370 E N 1.238 121.469 120.200 0.050 0.000 2.058 370 E HA -0.144 4.207 4.350 0.001 0.000 0.194 370 E C 2.089 178.662 176.600 -0.045 0.000 0.997 370 E CA 1.466 57.861 56.400 -0.009 0.000 0.801 370 E CB -0.293 29.386 29.700 -0.035 0.000 0.746 370 E HN 0.674 nan 8.360 nan 0.000 0.450 371 L N 0.434 121.670 121.223 0.022 0.000 2.109 371 L HA -0.087 4.254 4.340 0.001 0.000 0.207 371 L C 2.754 179.609 176.870 -0.024 0.000 1.086 371 L CA 1.112 55.965 54.840 0.021 0.000 0.760 371 L CB -0.397 41.794 42.059 0.220 0.000 0.910 371 L HN 0.095 nan 8.230 nan 0.000 0.437 372 K N 1.024 121.508 120.400 0.141 0.000 2.044 372 K HA -0.219 4.101 4.320 0.001 0.000 0.210 372 K C 2.160 178.740 176.600 -0.034 0.000 1.049 372 K CA 1.681 58.038 56.287 0.117 0.000 0.927 372 K CB -0.212 32.467 32.500 0.298 0.000 0.713 372 K HN 0.225 nan 8.250 nan 0.000 0.443 373 A N 0.913 123.702 122.820 -0.052 0.000 1.908 373 A HA -0.153 4.168 4.320 0.001 0.000 0.218 373 A C 2.188 179.635 177.584 -0.228 0.000 1.181 373 A CA 1.660 53.636 52.037 -0.102 0.000 0.627 373 A CB -0.693 18.262 19.000 -0.075 0.000 0.818 373 A HN 0.367 nan 8.150 nan 0.000 0.445 374 L N -2.836 118.149 121.223 -0.397 0.000 2.005 374 L HA -0.163 4.178 4.340 0.001 0.000 0.207 374 L C 2.204 178.563 176.870 -0.852 0.000 1.072 374 L CA 1.572 55.957 54.840 -0.759 0.000 0.744 374 L CB -0.261 41.044 42.059 -1.256 0.000 0.895 374 L HN 0.588 nan 8.230 nan 0.000 0.433 375 Y N -3.611 116.366 120.300 -0.539 0.000 2.441 375 Y HA 0.283 4.833 4.550 0.001 0.000 0.266 375 Y C 0.402 175.702 175.900 -1.000 0.000 1.093 375 Y CA -1.040 56.518 58.100 -0.902 0.000 1.246 375 Y CB 0.171 37.757 38.460 -1.457 0.000 1.262 375 Y HN -0.142 nan 8.280 nan 0.000 0.518 376 F N 0.000 119.847 119.950 -0.172 0.000 2.286 376 F HA 0.000 4.527 4.527 0.001 0.000 0.279 376 F CA 0.000 57.896 58.000 -0.174 0.000 1.383 376 F CB 0.000 38.752 39.000 -0.413 0.000 1.145 376 F HN 0.000 nan 8.300 nan 0.000 0.574