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 1g45_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDVG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.377 175.328 0.081 0.000 0.993 3 H CA 0.000 56.068 56.048 0.033 0.000 1.023 3 H CB 0.000 29.775 29.762 0.022 0.000 1.292 4 H N 2.361 121.603 119.070 0.288 0.000 2.790 4 H HA 0.148 4.666 4.556 -0.063 0.000 0.358 4 H C 0.429 175.798 175.328 0.069 0.000 1.103 4 H CA 0.483 56.603 56.048 0.120 0.000 1.426 4 H CB 0.293 30.020 29.762 -0.059 0.000 1.424 4 H HN 0.396 nan 8.280 nan 0.000 0.599 5 W N 4.161 125.236 121.300 -0.375 0.000 2.112 5 W HA 0.482 5.121 4.660 -0.035 0.000 0.349 5 W C -0.419 176.034 176.519 -0.110 0.000 1.289 5 W CA -0.158 57.036 57.345 -0.252 0.000 1.256 5 W CB -0.245 28.834 29.460 -0.634 0.000 1.148 5 W HN 0.749 nan 8.180 nan 0.000 0.590 6 G N 0.822 109.718 108.800 0.160 0.000 2.664 6 G HA2 0.418 4.331 3.960 -0.079 0.000 0.303 6 G HA3 0.418 4.331 3.960 -0.079 0.000 0.303 6 G C -1.907 172.943 174.900 -0.083 0.000 1.243 6 G CA -0.752 44.277 45.100 -0.118 0.000 0.826 6 G HN 0.460 nan 8.290 nan 0.000 0.498 7 Y N 0.587 120.879 120.300 -0.012 0.000 2.682 7 Y HA 0.456 4.950 4.550 -0.092 0.000 0.251 7 Y C 1.497 177.348 175.900 -0.082 0.000 1.172 7 Y CA -0.178 57.924 58.100 0.003 0.000 1.186 7 Y CB 1.028 39.488 38.460 0.001 0.000 1.216 7 Y HN 0.668 nan 8.280 nan 0.000 0.540 8 G N 0.014 108.821 108.800 0.011 0.000 2.557 8 G HA2 0.147 4.060 3.960 -0.079 0.000 0.292 8 G HA3 0.147 4.060 3.960 -0.079 0.000 0.292 8 G C 0.840 175.745 174.900 0.008 0.000 1.237 8 G CA -0.329 44.780 45.100 0.015 0.000 0.978 8 G HN 0.075 nan 8.290 nan 0.000 0.498 9 K N -0.901 119.496 120.400 -0.005 0.000 2.103 9 K HA -0.119 4.154 4.320 -0.079 0.000 0.207 9 K C 1.916 178.379 176.600 -0.229 0.000 1.048 9 K CA 1.795 58.014 56.287 -0.113 0.000 0.930 9 K CB -0.359 32.043 32.500 -0.163 0.000 0.716 9 K HN 0.630 nan 8.250 nan 0.000 0.444 10 H N -1.269 117.769 119.070 -0.053 0.000 2.575 10 H HA 0.182 4.689 4.556 -0.081 0.000 0.267 10 H C 0.079 175.079 175.328 -0.547 0.000 0.966 10 H CA 0.763 56.662 56.048 -0.249 0.000 1.165 10 H CB 0.277 29.952 29.762 -0.145 0.000 1.433 10 H HN 0.364 nan 8.280 nan 0.000 0.544 11 N N -0.562 118.047 118.700 -0.151 0.000 2.301 11 N HA 0.104 4.797 4.740 -0.079 0.000 0.247 11 N C 0.570 176.209 175.510 0.215 0.000 1.347 11 N CA 0.159 53.197 53.050 -0.021 0.000 0.844 11 N CB -0.085 38.438 38.487 0.060 0.000 1.332 11 N HN 0.148 nan 8.380 nan 0.000 0.494 12 G N 1.383 110.262 108.800 0.132 0.000 2.553 12 G HA2 0.308 4.221 3.960 -0.079 0.000 0.278 12 G HA3 0.308 4.221 3.960 -0.079 0.000 0.278 12 G C -1.476 173.109 174.900 -0.525 0.000 1.349 12 G CA -1.113 43.972 45.100 -0.025 0.000 1.037 12 G HN -0.080 nan 8.290 nan 0.000 0.508 13 P HA -0.193 nan 4.420 nan 0.000 0.217 13 P C 1.815 178.635 177.300 -0.800 0.000 1.158 13 P CA 1.867 63.934 63.100 -1.722 0.000 0.887 13 P CB 0.122 31.183 31.700 -1.064 0.000 0.792 14 E N -1.392 118.556 120.200 -0.419 0.000 2.401 14 E HA -0.220 4.082 4.350 -0.079 0.000 0.199 14 E C 1.299 177.819 176.600 -0.133 0.000 1.023 14 E CA 1.431 57.685 56.400 -0.243 0.000 0.859 14 E CB -1.207 28.335 29.700 -0.262 0.000 0.780 14 E HN 0.508 nan 8.360 nan 0.000 0.523 15 H N -1.584 117.461 119.070 -0.043 0.000 2.654 15 H HA 0.060 4.569 4.556 -0.077 0.000 0.264 15 H C 1.111 176.531 175.328 0.154 0.000 0.954 15 H CA 0.135 56.220 56.048 0.062 0.000 1.199 15 H CB 0.020 29.831 29.762 0.081 0.000 1.446 15 H HN 0.178 nan 8.280 nan 0.000 0.516 16 W N 1.982 123.364 121.300 0.136 0.000 2.331 16 W HA -0.172 4.442 4.660 -0.078 0.000 0.291 16 W C 2.432 179.022 176.519 0.118 0.000 1.214 16 W CA 1.448 58.870 57.345 0.128 0.000 1.228 16 W CB -1.326 28.155 29.460 0.035 0.000 1.135 16 W HN 0.571 nan 8.180 nan 0.000 0.537 17 H N -0.572 118.664 119.070 0.276 0.000 2.457 17 H HA -0.056 4.452 4.556 -0.079 0.000 0.297 17 H C 1.810 177.196 175.328 0.096 0.000 1.092 17 H CA 1.942 58.086 56.048 0.160 0.000 1.309 17 H CB -0.650 29.158 29.762 0.076 0.000 1.382 17 H HN 0.047 nan 8.280 nan 0.000 0.535 18 K N -0.024 120.042 120.400 -0.556 0.000 2.097 18 K HA -0.099 4.173 4.320 -0.079 0.000 0.205 18 K C 1.106 177.569 176.600 -0.227 0.000 1.050 18 K CA 1.490 57.543 56.287 -0.391 0.000 0.938 18 K CB 0.185 32.483 32.500 -0.337 0.000 0.718 18 K HN 0.490 nan 8.250 nan 0.000 0.442 19 D N -1.044 119.198 120.400 -0.264 0.000 2.392 19 D HA 0.053 4.645 4.640 -0.079 0.000 0.206 19 D C -0.461 175.305 176.300 -0.890 0.000 1.046 19 D CA 0.506 54.167 54.000 -0.565 0.000 0.865 19 D CB 0.589 40.960 40.800 -0.715 0.000 0.969 19 D HN 0.015 nan 8.370 nan 0.000 0.509 20 F N 0.295 120.223 119.950 -0.037 0.000 2.691 20 F HA 0.308 4.787 4.527 -0.081 0.000 0.371 20 F C -1.921 173.893 175.800 0.023 0.000 1.159 20 F CA -2.008 55.971 58.000 -0.036 0.000 1.174 20 F CB 1.865 40.805 39.000 -0.100 0.000 1.419 20 F HN -0.267 nan 8.300 nan 0.000 0.514 21 P HA -0.207 nan 4.420 nan 0.000 0.217 21 P C 2.071 179.446 177.300 0.125 0.000 1.148 21 P CA 1.316 64.482 63.100 0.111 0.000 0.828 21 P CB 0.405 32.139 31.700 0.057 0.000 0.783 22 I N -1.014 119.632 120.570 0.127 0.000 2.700 22 I HA -0.248 3.875 4.170 -0.079 0.000 0.261 22 I C 1.836 178.019 176.117 0.110 0.000 1.219 22 I CA 0.761 62.122 61.300 0.102 0.000 1.463 22 I CB -0.234 37.817 38.000 0.085 0.000 1.092 22 I HN -0.098 nan 8.210 nan 0.000 0.452 23 A N 0.301 123.214 122.820 0.155 0.000 2.032 23 A HA -0.227 4.046 4.320 -0.079 0.000 0.221 23 A C 1.985 179.632 177.584 0.105 0.000 1.165 23 A CA 1.516 53.649 52.037 0.161 0.000 0.645 23 A CB -0.362 18.791 19.000 0.255 0.000 0.807 23 A HN 0.473 nan 8.150 nan 0.000 0.453 24 K N -0.147 120.305 120.400 0.086 0.000 2.576 24 K HA 0.240 4.512 4.320 -0.079 0.000 0.209 24 K C 0.879 177.502 176.600 0.038 0.000 1.049 24 K CA 0.069 56.379 56.287 0.038 0.000 1.140 24 K CB 0.513 33.020 32.500 0.011 0.000 0.871 24 K HN 0.403 nan 8.250 nan 0.000 0.479 25 G N 0.747 109.579 108.800 0.054 0.000 2.553 25 G HA2 -0.025 3.887 3.960 -0.079 0.000 0.278 25 G HA3 -0.025 3.887 3.960 -0.079 0.000 0.278 25 G C 0.602 175.531 174.900 0.048 0.000 1.349 25 G CA -0.336 44.794 45.100 0.050 0.000 1.037 25 G HN 0.073 nan 8.290 nan 0.000 0.508 26 E N -0.323 119.908 120.200 0.051 0.000 2.216 26 E HA -0.050 4.253 4.350 -0.079 0.000 0.192 26 E C 1.304 177.950 176.600 0.076 0.000 0.988 26 E CA 0.598 57.031 56.400 0.054 0.000 0.834 26 E CB 0.144 29.873 29.700 0.049 0.000 0.772 26 E HN 0.622 nan 8.360 nan 0.000 0.479 27 R N 0.985 121.542 120.500 0.095 0.000 2.835 27 R HA 0.305 4.598 4.340 -0.079 0.000 0.290 27 R C -0.073 176.325 176.300 0.163 0.000 1.410 27 R CA -0.379 55.805 56.100 0.140 0.000 1.590 27 R CB 0.505 30.891 30.300 0.143 0.000 1.288 27 R HN -0.208 nan 8.270 nan 0.000 0.637 28 Q N 0.909 120.792 119.800 0.139 0.000 2.227 28 Q HA 0.430 4.723 4.340 -0.079 0.000 0.245 28 Q C -0.433 175.659 176.000 0.154 0.000 0.926 28 Q CA -0.270 55.613 55.803 0.134 0.000 0.895 28 Q CB 2.256 31.046 28.738 0.087 0.000 1.230 28 Q HN 0.375 nan 8.270 nan 0.000 0.450 29 S N 1.931 117.716 115.700 0.142 0.000 2.634 29 S HA 0.676 5.099 4.470 -0.079 0.000 0.296 29 S C -2.395 172.172 174.600 -0.054 0.000 1.104 29 S CA -1.141 57.083 58.200 0.040 0.000 0.920 29 S CB 2.097 65.320 63.200 0.037 0.000 1.111 29 S HN 0.451 nan 8.310 nan 0.000 0.493 30 P HA 0.494 nan 4.420 nan 0.000 0.279 30 P C -0.964 176.132 177.300 -0.341 0.000 1.276 30 P CA -0.444 62.296 63.100 -0.600 0.000 0.801 30 P CB 0.704 31.855 31.700 -0.915 0.000 1.127 31 V N -3.706 115.995 119.914 -0.354 0.000 3.102 31 V HA 0.581 4.654 4.120 -0.079 0.000 0.312 31 V C -0.798 175.195 176.094 -0.168 0.000 1.135 31 V CA -1.093 61.058 62.300 -0.248 0.000 1.022 31 V CB 1.552 33.129 31.823 -0.411 0.000 1.056 31 V HN 0.439 nan 8.190 nan 0.000 0.436 32 D N 1.462 121.765 120.400 -0.161 0.000 2.264 32 D HA 0.378 4.971 4.640 -0.079 0.000 0.250 32 D C -0.305 175.875 176.300 -0.200 0.000 1.113 32 D CA -0.443 53.475 54.000 -0.137 0.000 0.871 32 D CB 0.998 41.728 40.800 -0.117 0.000 1.167 32 D HN 0.555 nan 8.370 nan 0.000 0.447 33 I N 4.017 124.442 120.570 -0.242 0.000 2.281 33 I HA 0.109 4.232 4.170 -0.079 0.000 0.293 33 I C 0.296 176.201 176.117 -0.353 0.000 1.085 33 I CA -0.228 60.826 61.300 -0.410 0.000 1.257 33 I CB 0.460 38.011 38.000 -0.747 0.000 1.430 33 I HN 0.493 nan 8.210 nan 0.000 0.489 34 D N 5.881 126.129 120.400 -0.252 0.000 2.393 34 D HA 0.030 4.622 4.640 -0.079 0.000 0.232 34 D C 1.427 177.628 176.300 -0.165 0.000 1.192 34 D CA -0.055 53.852 54.000 -0.154 0.000 0.882 34 D CB 1.232 41.987 40.800 -0.075 0.000 1.038 34 D HN 0.644 nan 8.370 nan 0.000 0.499 35 T N 1.342 115.775 114.554 -0.201 0.000 2.897 35 T HA -0.205 4.098 4.350 -0.079 0.000 0.271 35 T C 1.420 176.014 174.700 -0.177 0.000 1.084 35 T CA 1.056 63.060 62.100 -0.159 0.000 1.123 35 T CB -0.206 68.577 68.868 -0.141 0.000 0.865 35 T HN 0.493 nan 8.240 nan 0.000 0.496 36 H N 1.274 120.352 119.070 0.013 0.000 2.535 36 H HA 0.139 4.647 4.556 -0.079 0.000 0.273 36 H C 2.215 177.545 175.328 0.003 0.000 0.983 36 H CA 1.610 57.666 56.048 0.014 0.000 1.238 36 H CB 0.051 29.816 29.762 0.005 0.000 1.412 36 H HN 0.689 nan 8.280 nan 0.000 0.562 37 T N -2.247 112.352 114.554 0.074 0.000 3.054 37 T HA 0.447 4.749 4.350 -0.079 0.000 0.255 37 T C 1.034 175.745 174.700 0.018 0.000 1.035 37 T CA -0.051 62.072 62.100 0.039 0.000 0.941 37 T CB 0.242 69.121 68.868 0.018 0.000 1.026 37 T HN 0.245 nan 8.240 nan 0.000 0.533 38 A N 1.994 124.819 122.820 0.009 0.000 2.440 38 A HA 0.512 4.784 4.320 -0.079 0.000 0.251 38 A C 0.397 178.009 177.584 0.047 0.000 1.089 38 A CA -0.387 51.668 52.037 0.030 0.000 0.779 38 A CB 0.289 19.328 19.000 0.065 0.000 1.022 38 A HN 0.123 nan 8.150 nan 0.000 0.492 39 K N 2.341 122.770 120.400 0.048 0.000 2.262 39 K HA 0.151 4.424 4.320 -0.079 0.000 0.282 39 K C -1.114 175.503 176.600 0.029 0.000 1.066 39 K CA -0.382 55.929 56.287 0.039 0.000 0.901 39 K CB 0.510 33.024 32.500 0.024 0.000 1.089 39 K HN 0.650 nan 8.250 nan 0.000 0.476 40 Y N 3.785 124.027 120.300 -0.097 0.000 2.605 40 Y HA 0.004 4.506 4.550 -0.079 0.000 0.336 40 Y C -0.197 175.650 175.900 -0.088 0.000 1.111 40 Y CA -0.226 57.784 58.100 -0.150 0.000 1.422 40 Y CB 0.242 38.612 38.460 -0.151 0.000 1.193 40 Y HN 0.433 nan 8.280 nan 0.000 0.526 41 D N 9.533 129.597 120.400 -0.560 0.000 2.427 41 D HA 0.219 4.811 4.640 -0.079 0.000 0.226 41 D C -1.954 173.886 176.300 -0.767 0.000 1.076 41 D CA -2.299 51.403 54.000 -0.496 0.000 0.849 41 D CB 1.734 42.401 40.800 -0.220 0.000 1.052 41 D HN 0.396 nan 8.370 nan 0.000 0.515 42 P HA -0.088 nan 4.420 nan 0.000 0.233 42 P C 0.923 178.078 177.300 -0.241 0.000 1.167 42 P CA 0.463 63.220 63.100 -0.571 0.000 0.770 42 P CB 0.249 31.765 31.700 -0.307 0.000 0.837 43 S N -1.124 114.461 115.700 -0.193 0.000 2.603 43 S HA 0.071 4.494 4.470 -0.079 0.000 0.220 43 S C 0.923 175.485 174.600 -0.062 0.000 0.967 43 S CA -0.308 57.835 58.200 -0.095 0.000 0.920 43 S CB -1.039 62.120 63.200 -0.069 0.000 0.773 43 S HN 0.048 nan 8.310 nan 0.000 0.529 44 L N 2.244 123.417 121.223 -0.083 0.000 2.410 44 L HA 0.336 4.628 4.340 -0.079 0.000 0.273 44 L C 0.458 177.348 176.870 0.034 0.000 1.144 44 L CA -0.446 54.395 54.840 0.001 0.000 0.863 44 L CB 0.511 42.569 42.059 -0.002 0.000 1.140 44 L HN 0.069 nan 8.230 nan 0.000 0.463 45 K N 6.284 126.723 120.400 0.066 0.000 2.168 45 K HA 0.321 4.593 4.320 -0.079 0.000 0.258 45 K C -2.248 174.419 176.600 0.111 0.000 1.010 45 K CA -1.461 54.860 56.287 0.057 0.000 0.929 45 K CB 0.555 33.072 32.500 0.028 0.000 0.998 45 K HN 0.179 nan 8.250 nan 0.000 0.479 46 P HA 0.065 nan 4.420 nan 0.000 0.274 46 P C -0.389 176.944 177.300 0.056 0.000 1.231 46 P CA -0.206 62.958 63.100 0.106 0.000 0.790 46 P CB 0.581 32.310 31.700 0.047 0.000 0.951 47 L N 1.184 122.436 121.223 0.048 0.000 2.426 47 L HA 0.135 4.427 4.340 -0.079 0.000 0.271 47 L C 1.052 177.854 176.870 -0.114 0.000 1.169 47 L CA 0.343 55.118 54.840 -0.109 0.000 0.836 47 L CB 0.550 42.495 42.059 -0.190 0.000 1.112 47 L HN 0.431 nan 8.230 nan 0.000 0.465 48 S N 2.664 118.273 115.700 -0.153 0.000 2.594 48 S HA 0.479 4.902 4.470 -0.079 0.000 0.322 48 S C -0.727 173.745 174.600 -0.212 0.000 1.085 48 S CA -0.636 57.477 58.200 -0.145 0.000 1.116 48 S CB 0.823 63.960 63.200 -0.105 0.000 0.979 48 S HN 0.273 nan 8.310 nan 0.000 0.465 49 V N 5.053 124.811 119.914 -0.260 0.000 2.347 49 V HA 0.462 4.535 4.120 -0.079 0.000 0.280 49 V C -0.118 175.765 176.094 -0.352 0.000 1.021 49 V CA -0.559 61.481 62.300 -0.433 0.000 0.847 49 V CB 1.455 32.931 31.823 -0.579 0.000 0.990 49 V HN 0.859 nan 8.190 nan 0.000 0.444 50 S N 5.106 120.653 115.700 -0.256 0.000 2.426 50 S HA 0.428 4.850 4.470 -0.079 0.000 0.236 50 S C -0.282 174.393 174.600 0.125 0.000 1.368 50 S CA -0.374 57.783 58.200 -0.072 0.000 1.154 50 S CB 0.061 63.244 63.200 -0.027 0.000 1.037 50 S HN 0.653 nan 8.310 nan 0.000 0.481 51 Y N 1.697 121.984 120.300 -0.021 0.000 2.555 51 Y HA 0.126 4.630 4.550 -0.077 0.000 0.259 51 Y C 1.760 177.663 175.900 0.004 0.000 1.179 51 Y CA -1.599 56.493 58.100 -0.013 0.000 1.230 51 Y CB -0.371 38.078 38.460 -0.018 0.000 1.146 51 Y HN 0.574 nan 8.280 nan 0.000 0.526 52 D N -0.765 119.720 120.400 0.141 0.000 2.218 52 D HA -0.160 4.433 4.640 -0.079 0.000 0.204 52 D C 0.799 177.145 176.300 0.077 0.000 0.976 52 D CA 0.988 55.039 54.000 0.084 0.000 0.853 52 D CB 0.134 40.960 40.800 0.045 0.000 0.939 52 D HN 0.238 nan 8.370 nan 0.000 0.481 53 Q N 0.367 120.218 119.800 0.085 0.000 2.189 53 Q HA 0.365 4.658 4.340 -0.079 0.000 0.221 53 Q C -0.088 175.970 176.000 0.096 0.000 0.848 53 Q CA -0.311 55.536 55.803 0.074 0.000 1.007 53 Q CB 0.985 29.758 28.738 0.058 0.000 1.116 53 Q HN 0.305 nan 8.270 nan 0.000 0.481 54 A N 0.929 123.819 122.820 0.117 0.000 2.511 54 A HA 0.281 4.553 4.320 -0.079 0.000 0.242 54 A C 0.070 177.796 177.584 0.236 0.000 1.069 54 A CA 0.482 52.616 52.037 0.162 0.000 0.763 54 A CB 0.252 19.323 19.000 0.118 0.000 1.001 54 A HN 0.094 nan 8.150 nan 0.000 0.498 55 T N 2.736 117.476 114.554 0.311 0.000 2.977 55 T HA 0.426 4.728 4.350 -0.079 0.000 0.346 55 T C 0.246 175.054 174.700 0.180 0.000 1.140 55 T CA -0.139 62.087 62.100 0.210 0.000 1.040 55 T CB 0.407 69.357 68.868 0.136 0.000 1.046 55 T HN 0.896 nan 8.240 nan 0.000 0.494 56 S N 3.181 118.869 115.700 -0.020 0.000 2.592 56 S HA 0.537 4.959 4.470 -0.079 0.000 0.271 56 S C 0.844 175.331 174.600 -0.187 0.000 1.326 56 S CA -0.823 57.102 58.200 -0.458 0.000 1.024 56 S CB 0.980 63.920 63.200 -0.433 0.000 0.921 56 S HN 0.574 nan 8.310 nan 0.000 0.527 57 L N 0.552 121.664 121.223 -0.184 0.000 2.638 57 L HA 0.402 4.694 4.340 -0.079 0.000 0.195 57 L C 0.941 177.803 176.870 -0.013 0.000 1.065 57 L CA -0.137 54.666 54.840 -0.061 0.000 0.859 57 L CB 0.049 42.090 42.059 -0.030 0.000 1.269 57 L HN 0.867 nan 8.230 nan 0.000 0.484 58 R N -0.328 120.155 120.500 -0.029 0.000 2.747 58 R HA 0.613 4.905 4.340 -0.079 0.000 0.272 58 R C -1.514 174.741 176.300 -0.075 0.000 1.032 58 R CA -0.734 55.373 56.100 0.012 0.000 0.896 58 R CB 2.125 32.420 30.300 -0.007 0.000 1.253 58 R HN -0.031 nan 8.270 nan 0.000 0.461 59 I N 2.018 122.514 120.570 -0.123 0.000 2.545 59 I HA 0.597 4.719 4.170 -0.079 0.000 0.292 59 I C -1.488 174.548 176.117 -0.135 0.000 1.040 59 I CA -1.309 59.845 61.300 -0.243 0.000 1.068 59 I CB 1.905 39.567 38.000 -0.565 0.000 1.251 59 I HN 0.745 nan 8.210 nan 0.000 0.424 60 L N 5.003 126.182 121.223 -0.073 0.000 2.424 60 L HA 0.654 4.947 4.340 -0.079 0.000 0.258 60 L C -1.636 175.252 176.870 0.030 0.000 0.995 60 L CA -0.815 54.007 54.840 -0.031 0.000 0.821 60 L CB 1.961 44.006 42.059 -0.022 0.000 1.383 60 L HN 0.523 nan 8.230 nan 0.000 0.410 61 N N 1.942 120.652 118.700 0.017 0.000 2.462 61 N HA 0.189 4.882 4.740 -0.079 0.000 0.242 61 N C -0.410 175.109 175.510 0.016 0.000 1.010 61 N CA -0.369 52.712 53.050 0.052 0.000 0.939 61 N CB 0.893 39.391 38.487 0.019 0.000 1.127 61 N HN 0.879 nan 8.380 nan 0.000 0.509 62 N N 2.999 121.718 118.700 0.030 0.000 2.276 62 N HA 0.148 4.840 4.740 -0.079 0.000 0.212 62 N C 1.036 176.441 175.510 -0.174 0.000 1.127 62 N CA 0.284 53.324 53.050 -0.017 0.000 0.834 62 N CB -0.014 38.512 38.487 0.065 0.000 1.014 62 N HN 0.646 nan 8.380 nan 0.000 0.491 63 G N -0.448 108.257 108.800 -0.157 0.000 2.205 63 G HA2 -0.348 3.564 3.960 -0.079 0.000 0.261 63 G HA3 -0.348 3.564 3.960 -0.079 0.000 0.261 63 G C 0.593 175.294 174.900 -0.332 0.000 0.980 63 G CA 0.728 45.656 45.100 -0.287 0.000 0.632 63 G HN 0.632 nan 8.290 nan 0.000 0.533 64 H N -0.461 118.705 119.070 0.160 0.000 3.091 64 H HA 0.671 5.217 4.556 -0.016 0.000 0.249 64 H C 1.121 176.588 175.328 0.232 0.000 0.985 64 H CA 0.937 57.147 56.048 0.270 0.000 1.177 64 H CB 0.961 30.839 29.762 0.194 0.000 1.456 64 H HN 1.071 nan 8.280 nan 0.000 0.467 65 A N 0.432 123.386 122.820 0.223 0.000 2.457 65 A HA 0.459 4.732 4.320 -0.079 0.000 0.305 65 A C -1.861 175.854 177.584 0.219 0.000 1.110 65 A CA -0.815 51.307 52.037 0.142 0.000 0.616 65 A CB 0.154 19.130 19.000 -0.040 0.000 1.371 65 A HN 0.180 nan 8.150 nan 0.000 0.525 66 F N 0.201 120.252 119.950 0.169 0.000 2.495 66 F HA 0.777 5.244 4.527 -0.100 0.000 0.327 66 F C -0.432 175.399 175.800 0.052 0.000 1.103 66 F CA -0.805 57.224 58.000 0.048 0.000 0.949 66 F CB 1.318 40.291 39.000 -0.045 0.000 1.142 66 F HN 0.501 nan 8.300 nan 0.000 0.457 67 N N 1.952 120.717 118.700 0.108 0.000 2.362 67 N HA 0.582 5.275 4.740 -0.079 0.000 0.298 67 N C -1.687 173.746 175.510 -0.129 0.000 1.048 67 N CA -1.020 52.024 53.050 -0.009 0.000 0.858 67 N CB 2.732 41.227 38.487 0.013 0.000 1.218 67 N HN 0.424 nan 8.380 nan 0.000 0.488 68 V N 2.221 121.911 119.914 -0.373 0.000 2.347 68 V HA 0.199 4.271 4.120 -0.079 0.000 0.280 68 V C -0.116 175.756 176.094 -0.370 0.000 1.021 68 V CA -0.477 61.493 62.300 -0.551 0.000 0.847 68 V CB 1.041 32.201 31.823 -1.105 0.000 0.990 68 V HN 0.659 nan 8.190 nan 0.000 0.444 69 E N 3.966 124.015 120.200 -0.251 0.000 2.242 69 E HA 0.620 4.922 4.350 -0.079 0.000 0.275 69 E C -1.347 175.122 176.600 -0.218 0.000 1.002 69 E CA -0.320 56.030 56.400 -0.085 0.000 0.841 69 E CB 1.677 31.360 29.700 -0.027 0.000 1.109 69 E HN 0.490 nan 8.360 nan 0.000 0.394 70 F N 0.393 120.358 119.950 0.025 0.000 2.579 70 F HA 0.178 4.658 4.527 -0.078 0.000 0.324 70 F C 0.101 175.940 175.800 0.065 0.000 1.058 70 F CA -1.110 56.920 58.000 0.050 0.000 0.944 70 F CB 1.332 40.354 39.000 0.036 0.000 1.245 70 F HN 0.292 nan 8.300 nan 0.000 0.477 71 D N 1.476 122.029 120.400 0.255 0.000 2.344 71 D HA 0.090 4.682 4.640 -0.079 0.000 0.253 71 D C -0.087 176.333 176.300 0.200 0.000 1.255 71 D CA -0.157 53.951 54.000 0.180 0.000 0.894 71 D CB 0.380 41.259 40.800 0.130 0.000 1.067 71 D HN 0.520 nan 8.370 nan 0.000 0.492 72 D N 1.203 121.735 120.400 0.220 0.000 2.525 72 D HA -0.047 4.545 4.640 -0.079 0.000 0.229 72 D C 0.884 177.336 176.300 0.253 0.000 1.202 72 D CA -0.219 53.932 54.000 0.251 0.000 0.828 72 D CB -0.323 40.735 40.800 0.430 0.000 1.008 72 D HN 0.203 nan 8.370 nan 0.000 0.493 73 S N -0.492 115.314 115.700 0.176 0.000 2.515 73 S HA -0.081 4.342 4.470 -0.079 0.000 0.231 73 S C 0.826 175.497 174.600 0.119 0.000 0.987 73 S CA 0.162 58.452 58.200 0.150 0.000 0.936 73 S CB -0.509 62.754 63.200 0.105 0.000 0.766 73 S HN 0.605 nan 8.310 nan 0.000 0.528 74 Q N -0.891 118.964 119.800 0.092 0.000 2.687 74 Q HA 0.368 4.660 4.340 -0.079 0.000 0.295 74 Q C -2.145 173.865 176.000 0.016 0.000 0.920 74 Q CA -1.051 54.780 55.803 0.047 0.000 0.766 74 Q CB 0.104 28.867 28.738 0.042 0.000 1.467 74 Q HN -0.111 nan 8.270 nan 0.000 0.415 75 D N 1.458 121.850 120.400 -0.015 0.000 2.606 75 D HA 0.037 4.630 4.640 -0.079 0.000 0.234 75 D C 0.102 176.404 176.300 0.003 0.000 1.140 75 D CA 0.537 54.518 54.000 -0.031 0.000 1.182 75 D CB 0.328 41.100 40.800 -0.046 0.000 1.130 75 D HN 0.381 nan 8.370 nan 0.000 0.485 76 K N 0.259 120.672 120.400 0.022 0.000 2.190 76 K HA 0.194 4.467 4.320 -0.079 0.000 0.202 76 K C 0.662 177.299 176.600 0.062 0.000 1.045 76 K CA 0.365 56.680 56.287 0.047 0.000 0.976 76 K CB 0.604 33.146 32.500 0.069 0.000 0.849 76 K HN 0.152 nan 8.250 nan 0.000 0.468 77 A N 1.943 124.795 122.820 0.053 0.000 2.340 77 A HA 0.488 4.761 4.320 -0.079 0.000 0.297 77 A C -0.519 177.155 177.584 0.149 0.000 1.195 77 A CA -0.673 51.431 52.037 0.111 0.000 0.769 77 A CB 0.730 19.674 19.000 -0.094 0.000 1.163 77 A HN 0.042 nan 8.150 nan 0.000 0.472 78 V N 0.493 120.520 119.914 0.189 0.000 3.074 78 V HA 0.919 4.991 4.120 -0.079 0.000 0.314 78 V C -1.009 175.131 176.094 0.075 0.000 1.117 78 V CA -1.053 61.324 62.300 0.127 0.000 1.014 78 V CB 1.750 33.580 31.823 0.011 0.000 1.057 78 V HN 0.945 nan 8.190 nan 0.000 0.438 79 L N 2.214 123.427 121.223 -0.017 0.000 2.362 79 L HA 0.824 5.116 4.340 -0.079 0.000 0.275 79 L C -0.333 176.454 176.870 -0.137 0.000 0.998 79 L CA 0.040 54.751 54.840 -0.215 0.000 0.820 79 L CB 1.481 43.191 42.059 -0.581 0.000 1.270 79 L HN 0.973 nan 8.230 nan 0.000 0.415 80 K N 2.601 122.911 120.400 -0.150 0.000 2.430 80 K HA 0.889 5.161 4.320 -0.079 0.000 0.268 80 K C -0.279 176.245 176.600 -0.127 0.000 1.043 80 K CA -0.648 55.584 56.287 -0.092 0.000 0.899 80 K CB 1.581 34.043 32.500 -0.064 0.000 1.472 80 K HN 0.897 nan 8.250 nan 0.000 0.451 81 G N -0.076 108.673 108.800 -0.084 0.000 2.598 81 G HA2 0.062 3.975 3.960 -0.079 0.000 0.244 81 G HA3 0.062 3.975 3.960 -0.079 0.000 0.244 81 G C 0.504 175.340 174.900 -0.107 0.000 1.302 81 G CA 0.077 45.131 45.100 -0.076 0.000 0.903 81 G HN 1.324 nan 8.290 nan 0.000 0.575 82 G N -0.885 107.877 108.800 -0.063 0.000 2.583 82 G HA2 -0.043 3.869 3.960 -0.079 0.000 0.292 82 G HA3 -0.043 3.869 3.960 -0.079 0.000 0.292 82 G C -0.462 174.437 174.900 -0.001 0.000 1.203 82 G CA 1.635 46.703 45.100 -0.054 0.000 0.987 82 G HN 1.634 nan 8.290 nan 0.000 0.554 83 P HA 0.315 nan 4.420 nan 0.000 0.266 83 P C 0.430 177.708 177.300 -0.036 0.000 1.381 83 P CA 0.019 63.118 63.100 -0.002 0.000 0.940 83 P CB -0.032 31.686 31.700 0.031 0.000 1.435 84 L N 0.446 121.623 121.223 -0.076 0.000 2.350 84 L HA 0.398 4.690 4.340 -0.079 0.000 0.275 84 L C 0.226 177.127 176.870 0.051 0.000 1.099 84 L CA -0.306 54.519 54.840 -0.025 0.000 0.808 84 L CB 0.536 42.527 42.059 -0.114 0.000 1.149 84 L HN -0.260 nan 8.230 nan 0.000 0.442 85 D N 2.880 123.346 120.400 0.110 0.000 2.461 85 D HA 0.575 5.168 4.640 -0.079 0.000 0.240 85 D C 0.350 176.677 176.300 0.044 0.000 1.094 85 D CA 0.331 54.365 54.000 0.057 0.000 0.868 85 D CB 1.692 42.514 40.800 0.035 0.000 1.062 85 D HN 0.791 nan 8.370 nan 0.000 0.530 86 G N 1.407 110.213 108.800 0.009 0.000 2.343 86 G HA2 -0.052 3.860 3.960 -0.079 0.000 0.562 86 G HA3 -0.052 3.860 3.960 -0.079 0.000 0.562 86 G C -0.831 174.037 174.900 -0.053 0.000 1.269 86 G CA -0.939 44.112 45.100 -0.082 0.000 1.011 86 G HN 0.279 nan 8.290 nan 0.000 0.498 87 T N 0.718 115.163 114.554 -0.183 0.000 2.797 87 T HA 0.641 4.943 4.350 -0.079 0.000 0.279 87 T C -1.269 173.252 174.700 -0.298 0.000 0.991 87 T CA -0.028 61.988 62.100 -0.141 0.000 0.979 87 T CB 1.156 69.930 68.868 -0.156 0.000 0.943 87 T HN 0.472 nan 8.240 nan 0.000 0.444 88 Y N 1.923 122.102 120.300 -0.202 0.000 2.328 88 Y HA 0.469 4.971 4.550 -0.080 0.000 0.336 88 Y C 0.849 176.625 175.900 -0.206 0.000 0.960 88 Y CA -1.062 56.905 58.100 -0.221 0.000 1.134 88 Y CB 1.167 39.545 38.460 -0.137 0.000 1.166 88 Y HN 0.342 nan 8.280 nan 0.000 0.464 89 R N 2.600 122.887 120.500 -0.355 0.000 2.357 89 R HA 0.368 4.660 4.340 -0.079 0.000 0.296 89 R C -0.894 175.325 176.300 -0.135 0.000 1.052 89 R CA -1.094 54.825 56.100 -0.302 0.000 0.988 89 R CB 1.109 31.056 30.300 -0.589 0.000 1.025 89 R HN 0.550 nan 8.270 nan 0.000 0.469 90 L N 4.255 125.431 121.223 -0.077 0.000 2.410 90 L HA 0.105 4.397 4.340 -0.079 0.000 0.273 90 L C 0.559 177.353 176.870 -0.126 0.000 1.144 90 L CA 0.772 55.395 54.840 -0.362 0.000 0.863 90 L CB 0.532 42.227 42.059 -0.607 0.000 1.140 90 L HN 0.798 nan 8.230 nan 0.000 0.463 91 I N 2.576 123.150 120.570 0.007 0.000 3.718 91 I HA 0.188 4.310 4.170 -0.079 0.000 0.297 91 I C -0.281 175.984 176.117 0.247 0.000 1.220 91 I CA 0.066 61.500 61.300 0.224 0.000 1.381 91 I CB 0.284 38.500 38.000 0.360 0.000 1.238 91 I HN 0.896 nan 8.210 nan 0.000 0.448 92 Q N 0.481 120.389 119.800 0.179 0.000 2.633 92 Q HA 0.401 4.694 4.340 -0.079 0.000 0.289 92 Q C -1.264 174.876 176.000 0.233 0.000 0.940 92 Q CA -0.798 55.152 55.803 0.245 0.000 0.785 92 Q CB 1.369 30.206 28.738 0.165 0.000 1.467 92 Q HN 0.169 nan 8.270 nan 0.000 0.401 93 F N -1.180 118.883 119.950 0.188 0.000 2.599 93 F HA 0.922 5.406 4.527 -0.073 0.000 0.311 93 F C -0.913 174.870 175.800 -0.027 0.000 1.076 93 F CA -0.597 57.407 58.000 0.007 0.000 0.937 93 F CB 1.932 40.898 39.000 -0.057 0.000 1.282 93 F HN 0.878 nan 8.300 nan 0.000 0.460 94 H N -0.368 118.756 119.070 0.091 0.000 2.933 94 H HA 0.658 5.170 4.556 -0.074 0.000 0.310 94 H C -2.259 172.854 175.328 -0.359 0.000 1.351 94 H CA -1.149 54.802 56.048 -0.162 0.000 1.137 94 H CB 1.808 31.497 29.762 -0.122 0.000 1.853 94 H HN 0.659 nan 8.280 nan 0.000 0.539 95 F N -0.382 119.441 119.950 -0.212 0.000 2.640 95 F HA 0.498 4.973 4.527 -0.086 0.000 0.324 95 F C 0.073 175.817 175.800 -0.092 0.000 1.077 95 F CA -0.675 57.274 58.000 -0.085 0.000 0.965 95 F CB 1.923 40.917 39.000 -0.010 0.000 1.351 95 F HN 0.424 nan 8.300 nan 0.000 0.487 96 H N -0.004 119.316 119.070 0.417 0.000 2.667 96 H HA 0.360 4.873 4.556 -0.073 0.000 0.353 96 H C -1.523 174.070 175.328 0.441 0.000 1.072 96 H CA -0.883 55.301 56.048 0.227 0.000 1.214 96 H CB 2.191 32.076 29.762 0.204 0.000 1.600 96 H HN 0.810 nan 8.280 nan 0.000 0.527 97 W N 1.685 123.199 121.300 0.358 0.000 3.018 97 W HA 0.702 5.304 4.660 -0.098 0.000 0.352 97 W C -0.847 175.895 176.519 0.373 0.000 1.230 97 W CA -1.294 56.252 57.345 0.335 0.000 1.162 97 W CB 0.548 30.231 29.460 0.371 0.000 1.483 97 W HN 0.688 nan 8.180 nan 0.000 0.584 98 G N -0.334 108.790 108.800 0.541 0.000 2.667 98 G HA2 0.437 4.350 3.960 -0.079 0.000 0.310 98 G HA3 0.437 4.350 3.960 -0.079 0.000 0.310 98 G C 0.102 175.260 174.900 0.429 0.000 1.259 98 G CA -0.456 44.918 45.100 0.458 0.000 1.019 98 G HN 0.911 nan 8.290 nan 0.000 0.496 99 S N -1.439 114.460 115.700 0.332 0.000 2.528 99 S HA 0.300 4.722 4.470 -0.079 0.000 0.219 99 S C 0.628 175.347 174.600 0.199 0.000 0.985 99 S CA 0.055 58.408 58.200 0.256 0.000 0.914 99 S CB -0.295 63.029 63.200 0.207 0.000 0.776 99 S HN 0.311 nan 8.310 nan 0.000 0.526 100 L N 0.723 122.062 121.223 0.193 0.000 2.393 100 L HA 0.485 4.777 4.340 -0.079 0.000 0.260 100 L C -0.163 176.779 176.870 0.120 0.000 1.002 100 L CA -0.925 53.995 54.840 0.133 0.000 0.818 100 L CB 1.650 43.775 42.059 0.110 0.000 1.369 100 L HN -0.180 nan 8.230 nan 0.000 0.412 101 D N 1.280 121.729 120.400 0.082 0.000 2.263 101 D HA -0.081 4.512 4.640 -0.079 0.000 0.208 101 D C 1.688 178.011 176.300 0.039 0.000 0.971 101 D CA 1.199 55.239 54.000 0.067 0.000 0.867 101 D CB 0.096 40.922 40.800 0.043 0.000 0.929 101 D HN 0.805 nan 8.370 nan 0.000 0.492 102 G N -0.098 108.715 108.800 0.021 0.000 3.026 102 G HA2 0.021 3.934 3.960 -0.079 0.000 0.208 102 G HA3 0.021 3.934 3.960 -0.079 0.000 0.208 102 G C 0.366 175.228 174.900 -0.064 0.000 1.169 102 G CA -0.093 44.991 45.100 -0.027 0.000 0.788 102 G HN 0.347 nan 8.290 nan 0.000 0.533 103 Q N -3.295 116.478 119.800 -0.045 0.000 2.575 103 Q HA 0.601 4.894 4.340 -0.079 0.000 0.290 103 Q C 0.050 175.950 176.000 -0.166 0.000 0.963 103 Q CA -0.520 55.168 55.803 -0.191 0.000 0.783 103 Q CB 1.452 30.124 28.738 -0.111 0.000 1.467 103 Q HN 0.357 nan 8.270 nan 0.000 0.402 104 G N 0.579 109.062 108.800 -0.527 0.000 3.505 104 G HA2 -0.143 3.770 3.960 -0.079 0.000 0.210 104 G HA3 -0.143 3.770 3.960 -0.079 0.000 0.210 104 G C 0.054 174.826 174.900 -0.213 0.000 1.047 104 G CA 0.113 45.066 45.100 -0.246 0.000 0.884 104 G HN 1.103 nan 8.290 nan 0.000 0.434 105 S N 0.508 116.120 115.700 -0.145 0.000 2.603 105 S HA 0.587 5.010 4.470 -0.079 0.000 0.268 105 S C 0.807 175.379 174.600 -0.047 0.000 1.317 105 S CA 0.577 58.836 58.200 0.098 0.000 1.012 105 S CB 2.022 65.444 63.200 0.370 0.000 0.926 105 S HN 0.364 nan 8.310 nan 0.000 0.539 106 E N 0.408 120.673 120.200 0.109 0.000 2.132 106 E HA 0.047 4.350 4.350 -0.079 0.000 0.193 106 E C -0.123 176.430 176.600 -0.078 0.000 0.951 106 E CA 0.453 56.864 56.400 0.019 0.000 0.843 106 E CB -0.112 29.551 29.700 -0.062 0.000 0.807 106 E HN 0.758 nan 8.360 nan 0.000 0.467 107 H N 0.664 119.824 119.070 0.150 0.000 2.551 107 H HA 0.174 4.683 4.556 -0.080 0.000 0.358 107 H C -0.018 175.438 175.328 0.213 0.000 1.151 107 H CA 0.303 56.447 56.048 0.160 0.000 1.374 107 H CB 1.105 31.014 29.762 0.245 0.000 1.473 107 H HN -0.010 nan 8.280 nan 0.000 0.574 108 T N -0.801 113.843 114.554 0.150 0.000 2.907 108 T HA 0.597 4.900 4.350 -0.079 0.000 0.292 108 T C -0.841 173.807 174.700 -0.086 0.000 1.043 108 T CA -1.017 61.071 62.100 -0.021 0.000 1.003 108 T CB 1.278 70.093 68.868 -0.087 0.000 1.084 108 T HN 0.266 nan 8.240 nan 0.000 0.483 109 V N 2.330 122.141 119.914 -0.172 0.000 2.350 109 V HA 0.360 4.432 4.120 -0.079 0.000 0.285 109 V C -0.486 175.514 176.094 -0.157 0.000 1.014 109 V CA -0.663 61.518 62.300 -0.198 0.000 0.831 109 V CB 0.679 32.425 31.823 -0.127 0.000 1.000 109 V HN 1.109 nan 8.190 nan 0.000 0.433 110 D N 4.832 125.142 120.400 -0.149 0.000 2.689 110 D HA -0.169 4.424 4.640 -0.079 0.000 0.237 110 D C 1.025 177.270 176.300 -0.092 0.000 1.148 110 D CA 0.829 54.773 54.000 -0.093 0.000 0.656 110 D CB -0.452 40.316 40.800 -0.054 0.000 1.050 110 D HN 0.811 nan 8.370 nan 0.000 0.426 111 K N -2.591 117.746 120.400 -0.105 0.000 3.529 111 K HA -0.265 4.007 4.320 -0.079 0.000 0.313 111 K C 0.533 177.052 176.600 -0.135 0.000 1.316 111 K CA 1.304 57.530 56.287 -0.102 0.000 0.988 111 K CB -1.305 31.151 32.500 -0.074 0.000 1.252 111 K HN 0.598 nan 8.250 nan 0.000 0.438 112 K N 2.267 122.560 120.400 -0.179 0.000 2.297 112 K HA 0.160 4.432 4.320 -0.079 0.000 0.286 112 K C -0.369 176.028 176.600 -0.337 0.000 1.053 112 K CA -0.100 56.026 56.287 -0.268 0.000 0.940 112 K CB 0.585 32.885 32.500 -0.334 0.000 1.019 112 K HN -0.022 nan 8.250 nan 0.000 0.475 113 K N 3.319 123.524 120.400 -0.325 0.000 2.130 113 K HA 0.207 4.479 4.320 -0.079 0.000 0.268 113 K C -0.801 175.586 176.600 -0.355 0.000 0.983 113 K CA -0.626 55.487 56.287 -0.290 0.000 0.893 113 K CB 0.943 33.272 32.500 -0.284 0.000 1.066 113 K HN 0.389 nan 8.250 nan 0.000 0.450 114 Y N -0.235 119.981 120.300 -0.140 0.000 2.480 114 Y HA 0.212 4.714 4.550 -0.080 0.000 0.323 114 Y C 1.387 177.294 175.900 0.012 0.000 1.267 114 Y CA -0.212 57.862 58.100 -0.044 0.000 1.336 114 Y CB 1.127 39.610 38.460 0.039 0.000 1.361 114 Y HN 0.744 nan 8.280 nan 0.000 0.518 115 A N 0.666 123.641 122.820 0.258 0.000 2.015 115 A HA 0.355 4.627 4.320 -0.079 0.000 0.219 115 A C 0.763 178.517 177.584 0.284 0.000 1.163 115 A CA 1.686 53.845 52.037 0.203 0.000 0.646 115 A CB -0.556 18.547 19.000 0.172 0.000 0.806 115 A HN 0.758 nan 8.150 nan 0.000 0.448 116 A N -1.849 121.184 122.820 0.356 0.000 2.511 116 A HA 0.664 4.937 4.320 -0.079 0.000 0.293 116 A C -1.085 176.761 177.584 0.437 0.000 1.098 116 A CA -0.189 52.116 52.037 0.446 0.000 0.643 116 A CB 0.647 19.984 19.000 0.562 0.000 1.302 116 A HN 0.214 nan 8.150 nan 0.000 0.446 117 E N -0.142 120.317 120.200 0.431 0.000 2.291 117 E HA 0.500 4.802 4.350 -0.079 0.000 0.276 117 E C -2.050 174.615 176.600 0.108 0.000 0.896 117 E CA -0.632 55.919 56.400 0.253 0.000 0.774 117 E CB 1.773 31.589 29.700 0.194 0.000 1.227 117 E HN 0.773 nan 8.360 nan 0.000 0.413 118 L N 4.612 125.826 121.223 -0.015 0.000 2.289 118 L HA 0.430 4.722 4.340 -0.079 0.000 0.285 118 L C -1.467 175.282 176.870 -0.202 0.000 1.049 118 L CA -0.052 54.587 54.840 -0.335 0.000 0.804 118 L CB 0.925 42.778 42.059 -0.344 0.000 1.195 118 L HN 0.622 nan 8.230 nan 0.000 0.428 119 H N 5.555 124.435 119.070 -0.316 0.000 2.646 119 H HA 0.464 4.972 4.556 -0.081 0.000 0.328 119 H C -1.037 174.158 175.328 -0.223 0.000 0.998 119 H CA -0.826 55.092 56.048 -0.216 0.000 1.225 119 H CB 1.369 30.971 29.762 -0.268 0.000 1.457 119 H HN 0.502 nan 8.280 nan 0.000 0.505 120 L N 4.642 125.892 121.223 0.045 0.000 2.264 120 L HA 0.260 4.552 4.340 -0.079 0.000 0.287 120 L C -0.414 176.451 176.870 -0.008 0.000 1.039 120 L CA -0.713 54.148 54.840 0.036 0.000 0.829 120 L CB 1.065 43.192 42.059 0.113 0.000 1.211 120 L HN 0.369 nan 8.230 nan 0.000 0.427 121 V N 2.914 122.785 119.914 -0.071 0.000 2.432 121 V HA 0.314 4.387 4.120 -0.079 0.000 0.275 121 V C -0.361 175.618 176.094 -0.190 0.000 1.043 121 V CA -0.532 61.748 62.300 -0.033 0.000 0.925 121 V CB 0.707 32.591 31.823 0.101 0.000 0.985 121 V HN 0.621 nan 8.190 nan 0.000 0.466 122 H N 3.395 122.507 119.070 0.070 0.000 2.747 122 H HA 0.678 5.188 4.556 -0.077 0.000 0.371 122 H C -0.728 174.777 175.328 0.295 0.000 1.161 122 H CA -0.695 55.428 56.048 0.124 0.000 1.167 122 H CB 1.693 31.488 29.762 0.055 0.000 1.732 122 H HN 0.784 nan 8.280 nan 0.000 0.544 123 W N 0.989 122.469 121.300 0.301 0.000 2.819 123 W HA 0.422 5.035 4.660 -0.079 0.000 0.337 123 W C -0.842 175.713 176.519 0.060 0.000 1.077 123 W CA -0.913 56.574 57.345 0.236 0.000 1.226 123 W CB 1.019 30.551 29.460 0.121 0.000 1.419 123 W HN 0.447 nan 8.180 nan 0.000 0.502 124 N N 3.266 121.964 118.700 -0.004 0.000 2.427 124 N HA -0.007 4.685 4.740 -0.079 0.000 0.269 124 N C 0.682 176.023 175.510 -0.282 0.000 1.235 124 N CA 0.650 53.312 53.050 -0.647 0.000 0.934 124 N CB 0.872 39.048 38.487 -0.517 0.000 1.121 124 N HN 0.536 nan 8.380 nan 0.000 0.480 128 Y N 1.674 122.034 120.300 0.100 0.000 2.457 128 Y HA 0.359 4.861 4.550 -0.079 0.000 0.263 128 Y C 1.839 177.825 175.900 0.143 0.000 1.164 128 Y CA 0.556 58.725 58.100 0.116 0.000 1.274 128 Y CB 0.874 39.400 38.460 0.109 0.000 1.097 128 Y HN 0.463 nan 8.280 nan 0.000 0.523 129 G N 0.798 109.798 108.800 0.333 0.000 2.779 129 G HA2 -0.371 3.542 3.960 -0.079 0.000 0.230 129 G HA3 -0.371 3.542 3.960 -0.079 0.000 0.230 129 G C -0.035 174.973 174.900 0.179 0.000 1.243 129 G CA 0.827 46.081 45.100 0.257 0.000 0.769 129 G HN 0.531 nan 8.290 nan 0.000 0.516 130 D N -2.019 118.320 120.400 -0.102 0.000 2.609 130 D HA 0.560 5.152 4.640 -0.079 0.000 0.239 130 D C 0.886 176.681 176.300 -0.843 0.000 1.229 130 D CA -0.087 53.526 54.000 -0.644 0.000 0.808 130 D CB 1.069 41.680 40.800 -0.315 0.000 1.448 130 D HN 0.450 nan 8.370 nan 0.000 0.433 131 V N 1.279 120.472 119.914 -1.203 0.000 2.469 131 V HA -0.079 3.994 4.120 -0.079 0.000 0.251 131 V C 2.447 178.335 176.094 -0.344 0.000 1.064 131 V CA 2.284 64.111 62.300 -0.788 0.000 1.066 131 V CB -1.111 30.308 31.823 -0.673 0.000 0.667 131 V HN 0.834 nan 8.190 nan 0.000 0.461 132 G N 0.182 108.807 108.800 -0.291 0.000 2.440 132 G HA2 -0.226 3.687 3.960 -0.079 0.000 0.218 132 G HA3 -0.226 3.687 3.960 -0.079 0.000 0.218 132 G C 1.664 176.481 174.900 -0.138 0.000 1.154 132 G CA 0.714 45.712 45.100 -0.170 0.000 0.767 132 G HN 0.422 nan 8.290 nan 0.000 0.552 133 K N 0.852 121.171 120.400 -0.134 0.000 2.116 133 K HA 0.203 4.475 4.320 -0.079 0.000 0.203 133 K C 2.870 179.352 176.600 -0.196 0.000 1.052 133 K CA 0.977 57.194 56.287 -0.117 0.000 0.952 133 K CB -0.828 31.652 32.500 -0.033 0.000 0.729 133 K HN 0.243 nan 8.250 nan 0.000 0.446 134 A N 1.872 124.625 122.820 -0.111 0.000 1.908 134 A HA -0.153 4.120 4.320 -0.079 0.000 0.218 134 A C 2.331 179.844 177.584 -0.119 0.000 1.181 134 A CA 2.163 54.155 52.037 -0.075 0.000 0.627 134 A CB -0.976 18.175 19.000 0.252 0.000 0.818 134 A HN 0.166 nan 8.150 nan 0.000 0.445 135 V N -2.568 117.293 119.914 -0.089 0.000 2.867 135 V HA -0.210 3.862 4.120 -0.079 0.000 0.260 135 V C 1.615 177.654 176.094 -0.093 0.000 1.099 135 V CA 2.116 64.374 62.300 -0.071 0.000 1.122 135 V CB -1.064 30.720 31.823 -0.064 0.000 0.708 135 V HN 0.646 nan 8.190 nan 0.000 0.490 136 Q N -0.011 119.704 119.800 -0.141 0.000 2.360 136 Q HA 0.197 4.490 4.340 -0.079 0.000 0.202 136 Q C 0.077 175.975 176.000 -0.169 0.000 0.915 136 Q CA 0.090 55.813 55.803 -0.133 0.000 0.943 136 Q CB 0.280 28.941 28.738 -0.129 0.000 1.064 136 Q HN 0.668 nan 8.270 nan 0.000 0.511 137 Q N 0.251 119.912 119.800 -0.231 0.000 2.306 137 Q HA 0.208 4.501 4.340 -0.079 0.000 0.265 137 Q C -1.934 174.024 176.000 -0.070 0.000 1.022 137 Q CA -2.218 53.450 55.803 -0.226 0.000 0.853 137 Q CB 1.217 29.619 28.738 -0.560 0.000 1.327 137 Q HN -0.088 nan 8.270 nan 0.000 0.449 138 P HA -0.130 nan 4.420 nan 0.000 0.222 138 P C -0.004 177.338 177.300 0.070 0.000 1.147 138 P CA 1.285 64.405 63.100 0.034 0.000 0.790 138 P CB 0.394 32.120 31.700 0.043 0.000 0.780 139 D N -1.712 118.764 120.400 0.126 0.000 2.720 139 D HA 0.159 4.752 4.640 -0.079 0.000 0.285 139 D C 1.521 178.023 176.300 0.337 0.000 1.359 139 D CA -0.530 53.594 54.000 0.206 0.000 0.818 139 D CB -0.903 40.031 40.800 0.223 0.000 1.108 139 D HN -0.001 nan 8.370 nan 0.000 0.474 140 G N 0.211 109.150 108.800 0.231 0.000 2.421 140 G HA2 0.111 4.024 3.960 -0.079 0.000 0.217 140 G HA3 0.111 4.024 3.960 -0.079 0.000 0.217 140 G C 0.620 175.748 174.900 0.380 0.000 1.143 140 G CA 0.319 45.587 45.100 0.281 0.000 0.784 140 G HN 0.285 nan 8.290 nan 0.000 0.541 141 L N -0.241 121.146 121.223 0.273 0.000 2.341 141 L HA 0.747 5.040 4.340 -0.079 0.000 0.267 141 L C -0.652 176.223 176.870 0.007 0.000 1.009 141 L CA -1.117 53.858 54.840 0.225 0.000 0.819 141 L CB 2.415 44.507 42.059 0.056 0.000 1.323 141 L HN 0.034 nan 8.230 nan 0.000 0.425 142 A N 1.989 124.734 122.820 -0.125 0.000 2.375 142 A HA 0.728 5.000 4.320 -0.079 0.000 0.295 142 A C -1.156 176.248 177.584 -0.301 0.000 1.066 142 A CA -0.420 51.346 52.037 -0.451 0.000 0.722 142 A CB 1.553 19.994 19.000 -0.931 0.000 1.206 142 A HN 0.335 nan 8.150 nan 0.000 0.435 143 V N 3.258 122.858 119.914 -0.524 0.000 2.409 143 V HA 0.397 4.470 4.120 -0.079 0.000 0.291 143 V C -0.514 175.392 176.094 -0.313 0.000 1.020 143 V CA -0.497 61.508 62.300 -0.492 0.000 0.848 143 V CB 1.434 32.584 31.823 -1.122 0.000 0.990 143 V HN 0.808 nan 8.190 nan 0.000 0.430 144 L N 4.875 126.060 121.223 -0.064 0.000 2.260 144 L HA 0.755 5.047 4.340 -0.079 0.000 0.289 144 L C 0.672 177.603 176.870 0.102 0.000 1.057 144 L CA 0.525 55.362 54.840 -0.005 0.000 0.811 144 L CB 0.804 42.877 42.059 0.022 0.000 1.184 144 L HN 0.746 nan 8.230 nan 0.000 0.429 145 G N 6.298 115.191 108.800 0.155 0.000 2.343 145 G HA2 0.633 4.546 3.960 -0.079 0.000 0.319 145 G HA3 0.633 4.546 3.960 -0.079 0.000 0.319 145 G C -0.878 173.966 174.900 -0.094 0.000 1.126 145 G CA -0.418 44.789 45.100 0.179 0.000 0.889 145 G HN 0.562 nan 8.290 nan 0.000 0.457 146 I N 1.622 122.108 120.570 -0.140 0.000 2.499 146 I HA 0.301 4.424 4.170 -0.079 0.000 0.288 146 I C -0.847 175.148 176.117 -0.203 0.000 1.048 146 I CA -0.660 60.531 61.300 -0.182 0.000 1.062 146 I CB 2.078 40.045 38.000 -0.054 0.000 1.238 146 I HN 0.247 nan 8.210 nan 0.000 0.426 147 F N 5.903 125.826 119.950 -0.045 0.000 2.389 147 F HA 0.392 4.871 4.527 -0.079 0.000 0.337 147 F C -0.035 175.700 175.800 -0.108 0.000 1.112 147 F CA -0.381 57.515 58.000 -0.174 0.000 1.192 147 F CB 0.631 39.186 39.000 -0.741 0.000 1.185 147 F HN 0.159 nan 8.300 nan 0.000 0.552 148 L N 3.420 124.785 121.223 0.237 0.000 2.341 148 L HA 0.449 4.741 4.340 -0.079 0.000 0.278 148 L C -0.288 176.735 176.870 0.254 0.000 1.005 148 L CA -0.666 54.306 54.840 0.220 0.000 0.818 148 L CB 1.659 43.882 42.059 0.273 0.000 1.259 148 L HN 0.599 nan 8.230 nan 0.000 0.418 149 K N 2.303 122.832 120.400 0.214 0.000 2.328 149 K HA 0.754 5.027 4.320 -0.079 0.000 0.246 149 K C -1.284 175.396 176.600 0.135 0.000 0.955 149 K CA -0.825 55.613 56.287 0.252 0.000 0.817 149 K CB 2.059 34.756 32.500 0.329 0.000 1.208 149 K HN 0.207 nan 8.250 nan 0.000 0.432 150 V N 2.358 122.332 119.914 0.100 0.000 2.488 150 V HA 0.450 4.522 4.120 -0.079 0.000 0.277 150 V C 0.708 176.826 176.094 0.039 0.000 1.046 150 V CA 0.964 63.293 62.300 0.048 0.000 0.986 150 V CB 0.331 32.171 31.823 0.029 0.000 0.989 150 V HN 1.108 nan 8.190 nan 0.000 0.475 151 G N 3.488 112.302 108.800 0.024 0.000 2.927 151 G HA2 0.201 4.113 3.960 -0.079 0.000 0.111 151 G HA3 0.201 4.113 3.960 -0.079 0.000 0.111 151 G C -0.112 174.793 174.900 0.010 0.000 1.198 151 G CA 0.392 45.504 45.100 0.020 0.000 1.382 151 G HN 0.710 nan 8.290 nan 0.000 0.663 152 S N 0.332 116.040 115.700 0.014 0.000 2.593 152 S HA 0.597 5.019 4.470 -0.079 0.000 0.269 152 S C 0.681 175.284 174.600 0.006 0.000 1.334 152 S CA 0.626 58.831 58.200 0.009 0.000 1.015 152 S CB 0.537 63.745 63.200 0.014 0.000 0.912 152 S HN 1.557 nan 8.310 nan 0.000 0.541 153 A N 2.540 125.361 122.820 0.001 0.000 2.371 153 A HA 0.504 4.777 4.320 -0.079 0.000 0.257 153 A C -0.147 177.446 177.584 0.016 0.000 1.089 153 A CA -0.396 51.640 52.037 -0.002 0.000 0.794 153 A CB 0.161 19.157 19.000 -0.006 0.000 1.029 153 A HN 0.699 nan 8.150 nan 0.000 0.488 154 K N 3.080 123.494 120.400 0.023 0.000 2.299 154 K HA 0.446 4.719 4.320 -0.079 0.000 0.268 154 K C -2.307 174.334 176.600 0.068 0.000 1.075 154 K CA -2.191 54.127 56.287 0.053 0.000 0.936 154 K CB 1.003 33.549 32.500 0.076 0.000 1.228 154 K HN 0.292 nan 8.250 nan 0.000 0.454 155 P HA -0.158 nan 4.420 nan 0.000 0.214 155 P C 0.947 178.312 177.300 0.108 0.000 1.163 155 P CA 1.433 64.574 63.100 0.067 0.000 0.889 155 P CB 0.198 31.926 31.700 0.047 0.000 0.790 156 G N -0.740 108.131 108.800 0.119 0.000 2.501 156 G HA2 -0.221 3.692 3.960 -0.079 0.000 0.220 156 G HA3 -0.221 3.692 3.960 -0.079 0.000 0.220 156 G C 1.339 176.448 174.900 0.347 0.000 1.114 156 G CA 0.333 45.536 45.100 0.172 0.000 0.757 156 G HN 0.236 nan 8.290 nan 0.000 0.559 157 L N -0.295 121.101 121.223 0.288 0.000 2.375 157 L HA 0.276 4.569 4.340 -0.079 0.000 0.215 157 L C 2.536 179.561 176.870 0.259 0.000 1.108 157 L CA 1.162 56.201 54.840 0.331 0.000 0.830 157 L CB -0.162 42.030 42.059 0.221 0.000 0.959 157 L HN 0.189 nan 8.230 nan 0.000 0.457 158 Q N 0.355 120.268 119.800 0.188 0.000 2.112 158 Q HA -0.256 4.036 4.340 -0.079 0.000 0.206 158 Q C 2.137 178.241 176.000 0.174 0.000 0.987 158 Q CA 1.992 57.873 55.803 0.130 0.000 0.858 158 Q CB -0.121 28.671 28.738 0.090 0.000 0.905 158 Q HN 0.458 nan 8.270 nan 0.000 0.420 159 K N -1.044 119.524 120.400 0.279 0.000 2.152 159 K HA -0.112 4.160 4.320 -0.079 0.000 0.206 159 K C 1.947 178.769 176.600 0.370 0.000 1.048 159 K CA 1.359 57.843 56.287 0.328 0.000 0.933 159 K CB -0.071 32.687 32.500 0.430 0.000 0.721 159 K HN 0.099 nan 8.250 nan 0.000 0.447 160 V N 0.711 120.823 119.914 0.330 0.000 2.358 160 V HA -0.199 3.874 4.120 -0.079 0.000 0.246 160 V C 2.222 178.293 176.094 -0.038 0.000 1.047 160 V CA 1.337 63.695 62.300 0.096 0.000 1.035 160 V CB -0.170 31.750 31.823 0.161 0.000 0.658 160 V HN 0.070 nan 8.190 nan 0.000 0.452 161 V N 0.244 120.174 119.914 0.028 0.000 2.343 161 V HA -0.266 3.807 4.120 -0.079 0.000 0.247 161 V C 2.269 178.323 176.094 -0.066 0.000 1.051 161 V CA 2.184 64.455 62.300 -0.049 0.000 1.036 161 V CB -0.705 31.083 31.823 -0.058 0.000 0.654 161 V HN 0.566 nan 8.190 nan 0.000 0.451 162 D N -0.021 120.376 120.400 -0.004 0.000 2.178 162 D HA -0.108 4.485 4.640 -0.079 0.000 0.201 162 D C 1.855 178.142 176.300 -0.021 0.000 0.980 162 D CA 1.167 55.167 54.000 0.000 0.000 0.842 162 D CB -0.038 40.790 40.800 0.047 0.000 0.948 162 D HN 0.392 nan 8.370 nan 0.000 0.472 163 V N 0.909 120.802 119.914 -0.035 0.000 3.649 163 V HA 0.013 4.085 4.120 -0.079 0.000 0.275 163 V C 2.313 178.299 176.094 -0.181 0.000 1.281 163 V CA 0.186 62.444 62.300 -0.070 0.000 1.143 163 V CB -0.155 31.667 31.823 -0.002 0.000 0.892 163 V HN 0.180 nan 8.190 nan 0.000 0.441 164 L N -0.209 120.869 121.223 -0.242 0.000 2.187 164 L HA -0.182 4.111 4.340 -0.079 0.000 0.213 164 L C 2.227 178.979 176.870 -0.197 0.000 1.100 164 L CA 1.400 56.053 54.840 -0.312 0.000 0.765 164 L CB -0.550 41.298 42.059 -0.351 0.000 0.904 164 L HN 0.364 nan 8.230 nan 0.000 0.437 165 D N -0.370 119.951 120.400 -0.132 0.000 2.218 165 D HA -0.115 4.477 4.640 -0.079 0.000 0.204 165 D C 2.228 178.480 176.300 -0.080 0.000 0.976 165 D CA 1.174 55.120 54.000 -0.090 0.000 0.853 165 D CB 0.157 40.919 40.800 -0.063 0.000 0.939 165 D HN 0.248 nan 8.370 nan 0.000 0.481 166 S N 0.385 116.034 115.700 -0.086 0.000 2.481 166 S HA -0.021 4.401 4.470 -0.079 0.000 0.231 166 S C 1.681 176.234 174.600 -0.079 0.000 0.996 166 S CA 0.220 58.379 58.200 -0.069 0.000 0.942 166 S CB 0.094 63.260 63.200 -0.057 0.000 0.768 166 S HN 0.450 nan 8.310 nan 0.000 0.520 167 I N -1.801 118.702 120.570 -0.110 0.000 3.326 167 I HA 0.458 4.580 4.170 -0.079 0.000 0.336 167 I C 0.949 177.011 176.117 -0.092 0.000 1.543 167 I CA -0.475 60.763 61.300 -0.103 0.000 1.013 167 I CB 0.350 38.269 38.000 -0.136 0.000 1.468 167 I HN -0.131 nan 8.210 nan 0.000 0.515 168 K N 1.716 122.070 120.400 -0.077 0.000 2.103 168 K HA -0.072 4.201 4.320 -0.079 0.000 0.207 168 K C 0.730 177.309 176.600 -0.035 0.000 1.048 168 K CA 1.915 58.167 56.287 -0.059 0.000 0.930 168 K CB 0.077 32.548 32.500 -0.048 0.000 0.716 168 K HN 0.720 nan 8.250 nan 0.000 0.444 169 T N -1.913 112.622 114.554 -0.032 0.000 2.942 169 T HA 0.246 4.548 4.350 -0.079 0.000 0.289 169 T C -0.673 174.012 174.700 -0.026 0.000 1.044 169 T CA -1.117 60.971 62.100 -0.021 0.000 1.023 169 T CB 1.855 70.711 68.868 -0.021 0.000 1.123 169 T HN 0.051 nan 8.240 nan 0.000 0.512 170 K N 0.141 120.524 120.400 -0.028 0.000 2.491 170 K HA 0.296 4.569 4.320 -0.079 0.000 0.279 170 K C 1.410 177.975 176.600 -0.057 0.000 1.026 170 K CA 1.409 57.664 56.287 -0.053 0.000 1.070 170 K CB -0.673 31.776 32.500 -0.085 0.000 0.887 170 K HN 1.123 nan 8.250 nan 0.000 0.481 171 G N 3.239 112.005 108.800 -0.055 0.000 2.234 171 G HA2 -0.241 3.671 3.960 -0.079 0.000 0.235 171 G HA3 -0.241 3.671 3.960 -0.079 0.000 0.235 171 G C -0.213 174.663 174.900 -0.039 0.000 0.997 171 G CA -0.072 44.999 45.100 -0.049 0.000 0.623 171 G HN 0.587 nan 8.290 nan 0.000 0.514 172 K N 1.398 121.776 120.400 -0.038 0.000 2.270 172 K HA 0.536 4.809 4.320 -0.079 0.000 0.276 172 K C 0.273 176.848 176.600 -0.042 0.000 1.023 172 K CA 0.645 56.909 56.287 -0.039 0.000 0.955 172 K CB 1.279 33.754 32.500 -0.043 0.000 0.975 172 K HN 0.593 nan 8.250 nan 0.000 0.471 173 S N 0.033 115.709 115.700 -0.040 0.000 2.595 173 S HA 0.819 5.241 4.470 -0.079 0.000 0.281 173 S C -1.261 173.315 174.600 -0.039 0.000 1.117 173 S CA -1.045 57.129 58.200 -0.044 0.000 0.873 173 S CB 2.165 65.346 63.200 -0.032 0.000 1.108 173 S HN 0.647 nan 8.310 nan 0.000 0.477 174 A N 1.067 123.863 122.820 -0.041 0.000 2.515 174 A HA 0.696 4.969 4.320 -0.079 0.000 0.298 174 A C -1.285 176.317 177.584 0.029 0.000 1.059 174 A CA -0.851 51.179 52.037 -0.011 0.000 0.698 174 A CB 0.937 19.925 19.000 -0.021 0.000 1.289 174 A HN 0.807 nan 8.150 nan 0.000 0.404 175 D N 0.579 121.009 120.400 0.049 0.000 2.455 175 D HA 0.275 4.867 4.640 -0.079 0.000 0.241 175 D C -1.237 175.165 176.300 0.171 0.000 1.138 175 D CA 1.287 55.329 54.000 0.070 0.000 0.877 175 D CB 0.639 41.462 40.800 0.038 0.000 1.187 175 D HN 0.310 nan 8.370 nan 0.000 0.451 176 F N 2.003 121.910 119.950 -0.071 0.000 2.872 176 F HA 0.095 4.582 4.527 -0.067 0.000 0.365 176 F C -0.085 175.679 175.800 -0.060 0.000 1.296 176 F CA -0.593 57.362 58.000 -0.075 0.000 1.199 176 F CB 0.550 39.467 39.000 -0.139 0.000 1.687 176 F HN 0.069 nan 8.300 nan 0.000 0.604 177 T N -1.087 113.367 114.554 -0.167 0.000 2.927 177 T HA 0.366 4.669 4.350 -0.079 0.000 0.281 177 T C 0.336 174.928 174.700 -0.181 0.000 0.998 177 T CA -0.479 61.538 62.100 -0.137 0.000 1.019 177 T CB 1.285 70.114 68.868 -0.065 0.000 1.061 177 T HN 0.466 nan 8.240 nan 0.000 0.518 178 N N -1.188 117.458 118.700 -0.090 0.000 2.725 178 N HA -0.183 4.510 4.740 -0.079 0.000 0.249 178 N C -1.034 174.437 175.510 -0.065 0.000 1.103 178 N CA 0.501 53.515 53.050 -0.061 0.000 0.707 178 N CB -1.762 36.688 38.487 -0.061 0.000 1.043 178 N HN 0.650 nan 8.380 nan 0.000 0.553 179 F N 1.347 121.184 119.950 -0.188 0.000 2.404 179 F HA 0.374 4.858 4.527 -0.071 0.000 0.345 179 F C 0.190 176.065 175.800 0.124 0.000 1.110 179 F CA -1.118 56.822 58.000 -0.099 0.000 1.130 179 F CB 0.853 39.776 39.000 -0.128 0.000 1.129 179 F HN -0.042 nan 8.300 nan 0.000 0.500 180 D N 8.467 128.424 120.400 -0.738 0.000 2.396 180 D HA 0.267 4.860 4.640 -0.079 0.000 0.225 180 D C -1.741 174.252 176.300 -0.511 0.000 1.121 180 D CA -2.469 51.293 54.000 -0.397 0.000 0.853 180 D CB 1.643 42.291 40.800 -0.252 0.000 1.043 180 D HN 0.307 nan 8.370 nan 0.000 0.500 181 P HA -0.065 nan 4.420 nan 0.000 0.230 181 P C 1.028 178.410 177.300 0.138 0.000 1.158 181 P CA 0.350 63.554 63.100 0.175 0.000 0.769 181 P CB 0.455 32.221 31.700 0.111 0.000 0.807 182 R N -0.166 120.405 120.500 0.119 0.000 2.193 182 R HA -0.004 4.288 4.340 -0.079 0.000 0.229 182 R C 2.432 178.756 176.300 0.039 0.000 1.110 182 R CA 1.187 57.353 56.100 0.109 0.000 0.988 182 R CB -0.896 29.448 30.300 0.072 0.000 0.871 182 R HN 0.241 nan 8.270 nan 0.000 0.458 183 G N 0.266 109.061 108.800 -0.009 0.000 2.679 183 G HA2 -0.105 3.807 3.960 -0.079 0.000 0.212 183 G HA3 -0.105 3.807 3.960 -0.079 0.000 0.212 183 G C 1.169 176.115 174.900 0.077 0.000 1.137 183 G CA 0.117 45.224 45.100 0.012 0.000 0.787 183 G HN 0.179 nan 8.290 nan 0.000 0.534 184 L N -0.026 121.253 121.223 0.094 0.000 2.640 184 L HA 0.377 4.669 4.340 -0.079 0.000 0.230 184 L C 0.547 177.452 176.870 0.059 0.000 1.123 184 L CA -0.232 54.669 54.840 0.102 0.000 0.900 184 L CB 0.061 42.159 42.059 0.066 0.000 1.146 184 L HN 0.059 nan 8.230 nan 0.000 0.484 185 L N 1.510 122.759 121.223 0.044 0.000 2.395 185 L HA 0.319 4.612 4.340 -0.079 0.000 0.269 185 L C -1.805 175.071 176.870 0.009 0.000 1.133 185 L CA -1.749 53.101 54.840 0.016 0.000 0.812 185 L CB 0.421 42.477 42.059 -0.005 0.000 1.125 185 L HN -0.145 nan 8.230 nan 0.000 0.452 186 P HA 0.151 nan 4.420 nan 0.000 0.289 186 P C -0.024 177.263 177.300 -0.022 0.000 1.299 186 P CA -0.445 62.651 63.100 -0.007 0.000 0.766 186 P CB 0.970 32.661 31.700 -0.014 0.000 1.226 187 E N -0.712 119.472 120.200 -0.026 0.000 2.047 187 E HA -0.055 4.247 4.350 -0.079 0.000 0.191 187 E C 0.872 177.443 176.600 -0.048 0.000 0.987 187 E CA 1.021 57.401 56.400 -0.033 0.000 0.799 187 E CB -0.164 29.518 29.700 -0.031 0.000 0.752 187 E HN 0.318 nan 8.360 nan 0.000 0.449 188 S N -0.225 115.436 115.700 -0.064 0.000 2.585 188 S HA 0.267 4.689 4.470 -0.079 0.000 0.277 188 S C 0.326 174.877 174.600 -0.081 0.000 1.241 188 S CA -0.574 57.575 58.200 -0.085 0.000 1.041 188 S CB 0.674 63.797 63.200 -0.128 0.000 0.987 188 S HN 0.145 nan 8.310 nan 0.000 0.512 189 L N 2.738 123.922 121.223 -0.064 0.000 2.965 189 L HA 0.332 4.625 4.340 -0.079 0.000 0.254 189 L C -0.259 176.637 176.870 0.043 0.000 1.220 189 L CA -0.315 54.512 54.840 -0.021 0.000 1.023 189 L CB 0.015 42.063 42.059 -0.017 0.000 1.355 189 L HN 0.526 nan 8.230 nan 0.000 0.545 190 D N 1.295 121.636 120.400 -0.100 0.000 2.414 190 D HA 0.245 4.838 4.640 -0.079 0.000 0.242 190 D C -0.433 175.777 176.300 -0.150 0.000 1.129 190 D CA 0.688 54.566 54.000 -0.204 0.000 0.885 190 D CB 0.869 41.327 40.800 -0.569 0.000 1.198 190 D HN 0.127 nan 8.370 nan 0.000 0.437 191 Y N -1.363 118.886 120.300 -0.085 0.000 2.655 191 Y HA 0.635 5.138 4.550 -0.079 0.000 0.336 191 Y C -1.359 174.561 175.900 0.033 0.000 1.154 191 Y CA -1.445 56.612 58.100 -0.070 0.000 1.055 191 Y CB 1.139 39.603 38.460 0.005 0.000 1.295 191 Y HN 0.229 nan 8.280 nan 0.000 0.465 192 W N 0.580 122.149 121.300 0.448 0.000 2.706 192 W HA 0.644 5.255 4.660 -0.080 0.000 0.346 192 W C -0.815 175.956 176.519 0.420 0.000 1.071 192 W CA -0.762 56.779 57.345 0.326 0.000 1.206 192 W CB 2.335 31.953 29.460 0.264 0.000 1.413 192 W HN 0.706 nan 8.180 nan 0.000 0.542 193 T N 2.208 117.119 114.554 0.594 0.000 2.916 193 T HA 0.648 4.951 4.350 -0.079 0.000 0.305 193 T C -1.777 173.181 174.700 0.430 0.000 1.119 193 T CA -0.230 62.138 62.100 0.447 0.000 1.008 193 T CB 1.362 70.442 68.868 0.353 0.000 1.129 193 T HN 0.324 nan 8.240 nan 0.000 0.480 194 Y N 1.926 122.359 120.300 0.220 0.000 2.641 194 Y HA 0.754 5.256 4.550 -0.080 0.000 0.333 194 Y C -3.278 172.747 175.900 0.208 0.000 1.174 194 Y CA -2.491 55.716 58.100 0.178 0.000 1.057 194 Y CB 0.658 39.205 38.460 0.146 0.000 1.322 194 Y HN 0.396 nan 8.280 nan 0.000 0.457 195 P HA 0.502 nan 4.420 nan 0.000 0.286 195 P C -0.447 176.904 177.300 0.084 0.000 1.269 195 P CA 0.444 63.564 63.100 0.033 0.000 0.787 195 P CB 1.923 33.684 31.700 0.102 0.000 0.920 196 G N 1.727 110.573 108.800 0.078 0.000 3.003 196 G HA2 0.663 4.576 3.960 -0.079 0.000 0.243 196 G HA3 0.663 4.576 3.960 -0.079 0.000 0.243 196 G C -0.966 174.086 174.900 0.254 0.000 1.176 196 G CA -0.353 44.907 45.100 0.267 0.000 0.812 196 G HN 0.663 nan 8.290 nan 0.000 0.584 197 S N -1.557 114.368 115.700 0.375 0.000 2.720 197 S HA 0.705 5.128 4.470 -0.079 0.000 0.287 197 S C -0.632 174.166 174.600 0.330 0.000 1.168 197 S CA -0.799 57.549 58.200 0.247 0.000 0.832 197 S CB 0.889 64.188 63.200 0.166 0.000 1.166 197 S HN 0.643 nan 8.310 nan 0.000 0.493 198 L N 1.506 122.822 121.223 0.155 0.000 2.461 198 L HA 0.285 4.578 4.340 -0.079 0.000 0.272 198 L C 1.726 178.701 176.870 0.176 0.000 1.197 198 L CA 0.025 54.951 54.840 0.143 0.000 0.836 198 L CB 0.548 42.602 42.059 -0.008 0.000 1.105 198 L HN 1.090 nan 8.230 nan 0.000 0.477 199 T N -3.488 111.214 114.554 0.247 0.000 3.107 199 T HA 0.069 4.372 4.350 -0.079 0.000 0.249 199 T C 0.545 175.341 174.700 0.160 0.000 1.096 199 T CA 0.121 62.354 62.100 0.223 0.000 1.012 199 T CB -0.331 68.681 68.868 0.240 0.000 0.977 199 T HN 0.743 nan 8.240 nan 0.000 0.527 200 T N -1.145 113.340 114.554 -0.115 0.000 2.916 200 T HA 0.643 4.945 4.350 -0.079 0.000 0.292 200 T C -3.383 170.686 174.700 -1.052 0.000 1.055 200 T CA -2.481 59.194 62.100 -0.707 0.000 1.009 200 T CB 1.798 70.323 68.868 -0.572 0.000 1.118 200 T HN -0.238 nan 8.240 nan 0.000 0.497 201 P HA 0.182 nan 4.420 nan 0.000 0.267 201 P C -1.895 174.718 177.300 -1.144 0.000 1.200 201 P CA -1.004 60.989 63.100 -1.846 0.000 0.772 201 P CB -0.053 29.922 31.700 -2.874 0.000 0.855 202 P HA 0.013 nan 4.420 nan 0.000 0.239 202 P C 0.123 177.154 177.300 -0.449 0.000 1.184 202 P CA 0.478 63.172 63.100 -0.675 0.000 0.760 202 P CB -0.231 31.323 31.700 -0.243 0.000 0.884 203 L N -3.496 117.479 121.223 -0.414 0.000 3.843 203 L HA -0.214 4.078 4.340 -0.079 0.000 0.411 203 L C -0.015 176.817 176.870 -0.063 0.000 1.205 203 L CA -0.043 54.685 54.840 -0.188 0.000 0.945 203 L CB -2.336 39.641 42.059 -0.138 0.000 1.929 203 L HN 0.096 nan 8.230 nan 0.000 0.934 204 L N 0.807 121.989 121.223 -0.069 0.000 2.490 204 L HA 0.022 4.315 4.340 -0.079 0.000 0.274 204 L C 1.211 178.089 176.870 0.014 0.000 1.201 204 L CA 0.420 55.246 54.840 -0.023 0.000 0.869 204 L CB 0.211 42.247 42.059 -0.039 0.000 1.123 204 L HN 0.170 nan 8.230 nan 0.000 0.484 205 E N 2.852 123.069 120.200 0.029 0.000 2.028 205 E HA 0.095 4.397 4.350 -0.079 0.000 0.275 205 E C 0.093 176.714 176.600 0.034 0.000 1.171 205 E CA -0.252 56.179 56.400 0.052 0.000 1.186 205 E CB 0.095 29.832 29.700 0.062 0.000 1.256 205 E HN 0.713 nan 8.360 nan 0.000 0.474 206 C N -1.102 118.209 119.300 0.019 0.000 3.098 206 C HA 0.427 4.840 4.460 -0.079 0.000 0.265 206 C C 0.329 175.316 174.990 -0.005 0.000 1.572 206 C CA -0.696 58.327 59.018 0.009 0.000 1.788 206 C CB -1.111 26.625 27.740 -0.008 0.000 2.982 206 C HN 0.154 nan 8.230 nan 0.000 0.532 207 V N 1.514 121.403 119.914 -0.041 0.000 2.459 207 V HA 0.506 4.578 4.120 -0.079 0.000 0.295 207 V C 0.065 176.033 176.094 -0.210 0.000 1.029 207 V CA 0.250 62.440 62.300 -0.183 0.000 0.874 207 V CB 1.815 33.406 31.823 -0.386 0.000 0.985 207 V HN 0.424 nan 8.190 nan 0.000 0.438 208 T N 4.346 118.734 114.554 -0.277 0.000 2.781 208 T HA 0.317 4.620 4.350 -0.079 0.000 0.305 208 T C -0.576 173.902 174.700 -0.371 0.000 1.001 208 T CA -0.051 61.901 62.100 -0.246 0.000 0.950 208 T CB 0.083 68.822 68.868 -0.216 0.000 0.955 208 T HN 0.569 nan 8.240 nan 0.000 0.471 209 W N 3.814 124.891 121.300 -0.370 0.000 2.287 209 W HA 0.543 5.153 4.660 -0.083 0.000 0.313 209 W C 0.044 176.436 176.519 -0.211 0.000 1.267 209 W CA -0.725 56.413 57.345 -0.345 0.000 1.201 209 W CB 0.559 29.674 29.460 -0.575 0.000 1.196 209 W HN 0.446 nan 8.180 nan 0.000 0.536 210 I N 4.972 125.590 120.570 0.081 0.000 2.466 210 I HA 0.191 4.313 4.170 -0.079 0.000 0.279 210 I C -0.803 175.392 176.117 0.130 0.000 1.033 210 I CA -0.878 60.435 61.300 0.022 0.000 1.123 210 I CB 0.802 38.642 38.000 -0.266 0.000 1.237 210 I HN -0.084 nan 8.210 nan 0.000 0.460 211 V N 6.842 126.912 119.914 0.259 0.000 2.370 211 V HA 0.377 4.450 4.120 -0.079 0.000 0.279 211 V C 0.390 176.653 176.094 0.282 0.000 1.029 211 V CA -0.615 61.811 62.300 0.210 0.000 0.870 211 V CB 1.624 33.571 31.823 0.207 0.000 0.984 211 V HN 0.489 nan 8.190 nan 0.000 0.451 212 L N 4.253 125.539 121.223 0.105 0.000 2.426 212 L HA 0.302 4.594 4.340 -0.079 0.000 0.271 212 L C 1.658 178.572 176.870 0.074 0.000 1.169 212 L CA -0.091 54.782 54.840 0.056 0.000 0.836 212 L CB 0.502 42.556 42.059 -0.008 0.000 1.112 212 L HN 0.707 nan 8.230 nan 0.000 0.465 213 K N 2.038 122.308 120.400 -0.216 0.000 2.103 213 K HA -0.075 4.198 4.320 -0.079 0.000 0.204 213 K C 0.634 177.199 176.600 -0.058 0.000 1.052 213 K CA 0.934 56.996 56.287 -0.374 0.000 0.945 213 K CB 0.274 32.208 32.500 -0.945 0.000 0.722 213 K HN 0.619 nan 8.250 nan 0.000 0.443 214 E N 1.814 121.960 120.200 -0.090 0.000 2.167 214 E HA 0.179 4.481 4.350 -0.079 0.000 0.284 214 E C -2.455 174.158 176.600 0.022 0.000 1.016 214 E CA -2.615 53.764 56.400 -0.035 0.000 0.817 214 E CB 1.227 30.880 29.700 -0.078 0.000 1.080 214 E HN 0.071 nan 8.360 nan 0.000 0.397 215 P HA 0.182 nan 4.420 nan 0.000 0.276 215 P C -0.613 176.708 177.300 0.035 0.000 1.261 215 P CA -0.259 62.848 63.100 0.012 0.000 0.800 215 P CB 0.545 32.196 31.700 -0.082 0.000 1.066 216 I N -2.895 117.708 120.570 0.056 0.000 2.607 216 I HA 0.594 4.716 4.170 -0.079 0.000 0.305 216 I C -0.481 175.684 176.117 0.080 0.000 0.995 216 I CA -0.663 60.676 61.300 0.065 0.000 1.148 216 I CB 1.943 39.991 38.000 0.081 0.000 1.323 216 I HN 0.027 nan 8.210 nan 0.000 0.461 217 S N 3.495 119.235 115.700 0.067 0.000 2.525 217 S HA 0.685 5.108 4.470 -0.079 0.000 0.290 217 S C -0.259 174.370 174.600 0.048 0.000 1.152 217 S CA -0.675 57.563 58.200 0.062 0.000 1.072 217 S CB 1.736 64.964 63.200 0.048 0.000 1.027 217 S HN 0.677 nan 8.310 nan 0.000 0.500 218 V N 0.357 120.289 119.914 0.031 0.000 2.876 218 V HA 0.853 4.926 4.120 -0.079 0.000 0.312 218 V C 0.033 176.104 176.094 -0.039 0.000 1.085 218 V CA -1.094 61.196 62.300 -0.016 0.000 0.945 218 V CB 1.570 33.356 31.823 -0.062 0.000 1.017 218 V HN 0.877 nan 8.190 nan 0.000 0.428 219 S N 1.866 117.529 115.700 -0.061 0.000 2.603 219 S HA 0.251 4.673 4.470 -0.079 0.000 0.268 219 S C 1.428 175.974 174.600 -0.090 0.000 1.317 219 S CA 0.433 58.598 58.200 -0.058 0.000 1.012 219 S CB 1.267 64.436 63.200 -0.052 0.000 0.926 219 S HN 1.604 nan 8.310 nan 0.000 0.539 220 S N 0.939 116.601 115.700 -0.064 0.000 2.383 220 S HA -0.176 4.247 4.470 -0.079 0.000 0.229 220 S C 1.514 176.055 174.600 -0.098 0.000 1.030 220 S CA 1.776 59.936 58.200 -0.067 0.000 1.002 220 S CB -0.799 62.379 63.200 -0.036 0.000 0.829 220 S HN 0.806 nan 8.310 nan 0.000 0.467 221 E N 0.977 121.122 120.200 -0.093 0.000 2.106 221 E HA -0.092 4.210 4.350 -0.079 0.000 0.192 221 E C 2.400 178.902 176.600 -0.163 0.000 0.984 221 E CA 1.247 57.586 56.400 -0.102 0.000 0.806 221 E CB -0.221 29.435 29.700 -0.073 0.000 0.750 221 E HN 0.643 nan 8.360 nan 0.000 0.458 222 Q N 0.028 119.705 119.800 -0.204 0.000 2.046 222 Q HA -0.108 4.185 4.340 -0.079 0.000 0.200 222 Q C 2.275 177.928 176.000 -0.578 0.000 0.975 222 Q CA 1.441 57.048 55.803 -0.326 0.000 0.836 222 Q CB -0.060 28.504 28.738 -0.290 0.000 0.896 222 Q HN 0.175 nan 8.270 nan 0.000 0.428 223 V N 1.184 120.777 119.914 -0.535 0.000 2.515 223 V HA -0.235 3.837 4.120 -0.079 0.000 0.250 223 V C 2.190 178.050 176.094 -0.389 0.000 1.058 223 V CA 1.249 63.167 62.300 -0.637 0.000 1.064 223 V CB -0.457 31.179 31.823 -0.313 0.000 0.675 223 V HN 0.346 nan 8.190 nan 0.000 0.461 224 L N -0.303 120.780 121.223 -0.233 0.000 2.042 224 L HA -0.223 4.069 4.340 -0.079 0.000 0.210 224 L C 2.668 179.462 176.870 -0.126 0.000 1.076 224 L CA 1.720 56.485 54.840 -0.125 0.000 0.749 224 L CB -0.432 41.575 42.059 -0.087 0.000 0.893 224 L HN 0.307 nan 8.230 nan 0.000 0.432 225 K N -0.952 119.338 120.400 -0.183 0.000 2.147 225 K HA -0.153 4.119 4.320 -0.079 0.000 0.205 225 K C 2.054 178.600 176.600 -0.090 0.000 1.049 225 K CA 1.021 57.226 56.287 -0.136 0.000 0.936 225 K CB -0.171 32.239 32.500 -0.151 0.000 0.722 225 K HN 0.167 nan 8.250 nan 0.000 0.446 226 F N 1.739 121.433 119.950 -0.427 0.000 2.134 226 F HA -0.092 4.393 4.527 -0.069 0.000 0.299 226 F C 2.116 177.660 175.800 -0.428 0.000 1.097 226 F CA 1.076 58.637 58.000 -0.732 0.000 1.264 226 F CB -0.682 37.469 39.000 -1.415 0.000 1.001 226 F HN -0.031 nan 8.300 nan 0.000 0.479 227 R N 0.159 120.653 120.500 -0.009 0.000 2.285 227 R HA -0.096 4.197 4.340 -0.079 0.000 0.213 227 R C 1.465 177.829 176.300 0.107 0.000 1.068 227 R CA 0.663 56.868 56.100 0.176 0.000 1.004 227 R CB -0.230 30.163 30.300 0.155 0.000 0.873 227 R HN 0.257 nan 8.270 nan 0.000 0.467 228 K N 0.302 120.722 120.400 0.033 0.000 2.417 228 K HA 0.161 4.434 4.320 -0.079 0.000 0.196 228 K C 0.195 176.794 176.600 -0.001 0.000 1.023 228 K CA -0.018 56.275 56.287 0.009 0.000 1.122 228 K CB 0.381 32.869 32.500 -0.019 0.000 0.850 228 K HN 0.072 nan 8.250 nan 0.000 0.521 229 L N 0.862 122.097 121.223 0.019 0.000 2.456 229 L HA 0.152 4.445 4.340 -0.079 0.000 0.257 229 L C -0.005 176.853 176.870 -0.020 0.000 1.162 229 L CA -0.368 54.476 54.840 0.006 0.000 0.808 229 L CB 0.673 42.773 42.059 0.068 0.000 1.136 229 L HN 0.115 nan 8.230 nan 0.000 0.466 230 N N -0.475 118.207 118.700 -0.030 0.000 2.269 230 N HA 0.269 4.962 4.740 -0.079 0.000 0.304 230 N C -0.067 175.438 175.510 -0.008 0.000 1.072 230 N CA -0.684 52.346 53.050 -0.034 0.000 0.802 230 N CB 1.777 40.269 38.487 0.007 0.000 1.348 230 N HN 0.359 nan 8.380 nan 0.000 0.484 231 F N 0.671 120.638 119.950 0.028 0.000 2.206 231 F HA -0.056 4.401 4.527 -0.118 0.000 0.298 231 F C 1.655 177.412 175.800 -0.072 0.000 1.090 231 F CA 0.447 58.434 58.000 -0.022 0.000 1.323 231 F CB -0.262 38.736 39.000 -0.002 0.000 1.028 231 F HN 0.514 nan 8.300 nan 0.000 0.492 232 N N 0.642 119.434 118.700 0.154 0.000 2.424 232 N HA 0.202 4.895 4.740 -0.079 0.000 0.257 232 N C 0.424 175.936 175.510 0.002 0.000 1.250 232 N CA 0.293 53.370 53.050 0.046 0.000 0.946 232 N CB 0.940 39.454 38.487 0.044 0.000 1.175 232 N HN 0.105 nan 8.380 nan 0.000 0.477 233 G N -0.590 108.193 108.800 -0.029 0.000 2.547 233 G HA2 0.137 4.050 3.960 -0.079 0.000 0.291 233 G HA3 0.137 4.050 3.960 -0.079 0.000 0.291 233 G C -0.517 174.368 174.900 -0.026 0.000 1.211 233 G CA -0.601 44.477 45.100 -0.037 0.000 0.950 233 G HN 0.757 nan 8.290 nan 0.000 0.504 234 E N -0.792 119.392 120.200 -0.027 0.000 2.414 234 E HA 0.343 4.646 4.350 -0.079 0.000 0.263 234 E C 1.343 177.930 176.600 -0.021 0.000 1.000 234 E CA 0.989 57.377 56.400 -0.021 0.000 0.914 234 E CB 0.145 29.831 29.700 -0.023 0.000 0.948 234 E HN 1.013 nan 8.360 nan 0.000 0.444 235 G N 3.430 112.221 108.800 -0.015 0.000 2.199 235 G HA2 -0.284 3.628 3.960 -0.079 0.000 0.254 235 G HA3 -0.284 3.628 3.960 -0.079 0.000 0.254 235 G C 0.034 174.926 174.900 -0.014 0.000 0.982 235 G CA 0.461 45.552 45.100 -0.014 0.000 0.632 235 G HN 0.588 nan 8.290 nan 0.000 0.529 236 E N 0.615 120.806 120.200 -0.014 0.000 2.239 236 E HA 0.492 4.795 4.350 -0.079 0.000 0.261 236 E C -2.453 174.147 176.600 -0.000 0.000 1.016 236 E CA -2.102 54.291 56.400 -0.012 0.000 0.882 236 E CB 0.974 30.661 29.700 -0.021 0.000 1.190 236 E HN 0.088 nan 8.360 nan 0.000 0.415 237 P HA -0.038 nan 4.420 nan 0.000 0.268 237 P C -0.840 176.478 177.300 0.030 0.000 1.204 237 P CA 0.226 63.335 63.100 0.016 0.000 0.768 237 P CB 0.391 32.101 31.700 0.016 0.000 0.842 238 E N 2.274 122.495 120.200 0.034 0.000 2.299 238 E HA 0.010 4.312 4.350 -0.079 0.000 0.272 238 E C -0.465 176.179 176.600 0.074 0.000 1.043 238 E CA -0.014 56.413 56.400 0.046 0.000 0.895 238 E CB 0.279 30.000 29.700 0.035 0.000 1.011 238 E HN 0.335 nan 8.360 nan 0.000 0.432 239 E N 5.461 125.726 120.200 0.108 0.000 2.235 239 E HA 0.193 4.496 4.350 -0.079 0.000 0.252 239 E C -0.806 175.891 176.600 0.162 0.000 0.886 239 E CA -0.589 55.920 56.400 0.182 0.000 0.767 239 E CB 0.816 30.670 29.700 0.256 0.000 1.205 239 E HN 0.570 nan 8.360 nan 0.000 0.421 240 L N 4.215 125.499 121.223 0.101 0.000 2.490 240 L HA 0.129 4.421 4.340 -0.079 0.000 0.274 240 L C 0.849 177.574 176.870 -0.242 0.000 1.201 240 L CA 0.419 55.257 54.840 -0.004 0.000 0.869 240 L CB 0.413 42.502 42.059 0.050 0.000 1.123 240 L HN 0.574 nan 8.230 nan 0.000 0.484 241 M N 6.221 125.539 119.600 -0.469 0.000 2.557 241 M HA 0.315 4.748 4.480 -0.079 0.000 0.328 241 M C -0.818 175.285 176.300 -0.330 0.000 1.423 241 M CA -0.308 54.345 55.300 -1.079 0.000 1.418 241 M CB -0.120 32.117 32.600 -0.606 0.000 1.381 241 M HN 0.447 nan 8.290 nan 0.000 0.467 242 V N 1.058 120.797 119.914 -0.292 0.000 3.049 242 V HA 0.557 4.630 4.120 -0.079 0.000 0.309 242 V C -0.443 175.636 176.094 -0.024 0.000 1.148 242 V CA -0.921 61.369 62.300 -0.017 0.000 0.990 242 V CB 1.988 33.927 31.823 0.192 0.000 1.039 242 V HN 0.766 nan 8.190 nan 0.000 0.430 243 D N 2.125 122.522 120.400 -0.006 0.000 2.746 243 D HA -0.149 4.444 4.640 -0.079 0.000 0.236 243 D C 0.178 176.229 176.300 -0.416 0.000 1.129 243 D CA 1.309 55.313 54.000 0.007 0.000 0.691 243 D CB -0.868 39.938 40.800 0.009 0.000 1.077 243 D HN 1.071 nan 8.370 nan 0.000 0.432 244 N N 0.605 118.989 118.700 -0.527 0.000 3.052 244 N HA 0.080 4.772 4.740 -0.079 0.000 0.302 244 N C -0.038 175.055 175.510 -0.696 0.000 1.332 244 N CA -0.456 51.863 53.050 -1.218 0.000 1.129 244 N CB -0.492 37.534 38.487 -0.768 0.000 1.436 244 N HN 0.445 nan 8.380 nan 0.000 0.536 245 W N -0.642 120.447 121.300 -0.352 0.000 2.844 245 W HA 0.533 5.145 4.660 -0.080 0.000 0.340 245 W C -0.616 176.018 176.519 0.192 0.000 1.093 245 W CA -1.066 56.310 57.345 0.052 0.000 1.212 245 W CB 0.835 30.323 29.460 0.047 0.000 1.422 245 W HN -0.117 nan 8.180 nan 0.000 0.515 246 R N 4.097 124.858 120.500 0.435 0.000 2.312 246 R HA 0.395 4.688 4.340 -0.079 0.000 0.311 246 R C -2.092 174.375 176.300 0.278 0.000 1.004 246 R CA -1.551 54.677 56.100 0.213 0.000 0.902 246 R CB 1.497 31.910 30.300 0.187 0.000 1.073 246 R HN 0.176 nan 8.270 nan 0.000 0.457 247 P HA 0.034 nan 4.420 nan 0.000 0.272 247 P C -0.892 176.449 177.300 0.069 0.000 1.230 247 P CA -0.249 62.993 63.100 0.236 0.000 0.788 247 P CB 0.650 32.428 31.700 0.129 0.000 0.949 248 A N 2.482 125.322 122.820 0.032 0.000 2.540 248 A HA 0.063 4.336 4.320 -0.079 0.000 0.239 248 A C 0.574 178.128 177.584 -0.051 0.000 1.061 248 A CA 0.224 52.231 52.037 -0.050 0.000 0.758 248 A CB -0.442 18.521 19.000 -0.061 0.000 0.991 248 A HN 0.444 nan 8.150 nan 0.000 0.502 249 Q N 1.742 121.502 119.800 -0.068 0.000 2.215 249 Q HA 0.483 4.776 4.340 -0.079 0.000 0.256 249 Q C -2.348 173.619 176.000 -0.055 0.000 0.972 249 Q CA -2.002 53.773 55.803 -0.047 0.000 0.889 249 Q CB 0.645 29.369 28.738 -0.022 0.000 1.281 249 Q HN 0.639 nan 8.270 nan 0.000 0.456 250 P HA 0.012 nan 4.420 nan 0.000 0.271 250 P C 0.496 177.772 177.300 -0.040 0.000 1.216 250 P CA -0.226 62.849 63.100 -0.042 0.000 0.771 250 P CB 0.874 32.556 31.700 -0.030 0.000 0.864 251 L N 3.229 124.417 121.223 -0.058 0.000 2.141 251 L HA -0.112 4.180 4.340 -0.079 0.000 0.209 251 L C 1.397 178.259 176.870 -0.013 0.000 1.094 251 L CA 1.531 56.336 54.840 -0.060 0.000 0.763 251 L CB -0.935 41.071 42.059 -0.089 0.000 0.908 251 L HN 0.552 nan 8.230 nan 0.000 0.437 252 K N -1.004 119.390 120.400 -0.010 0.000 1.939 252 K HA -0.295 3.977 4.320 -0.079 0.000 0.165 252 K C 0.184 176.791 176.600 0.013 0.000 1.508 252 K CA 1.568 57.858 56.287 0.005 0.000 0.525 252 K CB -1.272 31.239 32.500 0.018 0.000 0.615 252 K HN 0.283 nan 8.250 nan 0.000 0.888 253 N N 2.974 121.689 118.700 0.025 0.000 3.111 253 N HA 0.076 4.769 4.740 -0.079 0.000 0.302 253 N C -0.385 175.152 175.510 0.045 0.000 1.317 253 N CA 0.526 53.594 53.050 0.030 0.000 1.151 253 N CB -0.088 38.417 38.487 0.030 0.000 1.456 253 N HN 0.196 nan 8.380 nan 0.000 0.547 254 R N 0.052 120.579 120.500 0.045 0.000 2.854 254 R HA 0.388 4.680 4.340 -0.079 0.000 0.271 254 R C -0.570 175.762 176.300 0.054 0.000 0.994 254 R CA -0.671 55.472 56.100 0.072 0.000 0.945 254 R CB 2.218 32.587 30.300 0.115 0.000 1.194 254 R HN 0.173 nan 8.270 nan 0.000 0.476 255 Q N 2.034 121.882 119.800 0.081 0.000 2.337 255 Q HA 0.407 4.699 4.340 -0.079 0.000 0.270 255 Q C -1.297 174.767 176.000 0.107 0.000 1.043 255 Q CA -0.596 55.247 55.803 0.065 0.000 0.794 255 Q CB 1.681 30.454 28.738 0.058 0.000 1.281 255 Q HN 0.541 nan 8.270 nan 0.000 0.446 256 I N 3.999 124.613 120.570 0.072 0.000 2.312 256 I HA 0.272 4.394 4.170 -0.079 0.000 0.291 256 I C -0.210 175.993 176.117 0.143 0.000 1.031 256 I CA -0.301 61.073 61.300 0.123 0.000 1.293 256 I CB 0.993 38.994 38.000 0.002 0.000 1.403 256 I HN 0.405 nan 8.210 nan 0.000 0.484 257 K N 5.024 125.540 120.400 0.193 0.000 2.098 257 K HA 0.800 5.073 4.320 -0.079 0.000 0.258 257 K C -0.523 176.184 176.600 0.179 0.000 0.973 257 K CA -0.620 55.748 56.287 0.135 0.000 0.898 257 K CB 1.885 34.444 32.500 0.099 0.000 1.057 257 K HN 0.663 nan 8.250 nan 0.000 0.447 258 A N 0.501 123.342 122.820 0.035 0.000 2.374 258 A HA 0.335 4.607 4.320 -0.079 0.000 0.317 258 A C 0.327 177.750 177.584 -0.267 0.000 1.094 258 A CA -0.706 51.242 52.037 -0.149 0.000 0.765 258 A CB 1.228 19.979 19.000 -0.415 0.000 1.268 258 A HN 0.734 nan 8.150 nan 0.000 0.438 259 S N 0.202 115.655 115.700 -0.412 0.000 2.605 259 S HA 0.453 4.875 4.470 -0.079 0.000 0.217 259 S C -0.018 174.644 174.600 0.103 0.000 0.958 259 S CA 0.070 58.064 58.200 -0.344 0.000 0.919 259 S CB -0.943 61.683 63.200 -0.955 0.000 0.780 259 S HN 1.309 nan 8.310 nan 0.000 0.507 260 F N -0.196 119.785 119.950 0.052 0.000 2.662 260 F HA 0.861 5.340 4.527 -0.080 0.000 0.312 260 F C -0.955 174.715 175.800 -0.216 0.000 1.113 260 F CA -1.365 56.604 58.000 -0.051 0.000 0.951 260 F CB 1.052 39.934 39.000 -0.196 0.000 1.344 260 F HN 0.101 nan 8.300 nan 0.000 0.462 261 K N 0.000 120.131 120.400 -0.448 0.000 2.780 261 K HA 0.000 4.273 4.320 -0.079 0.000 0.191 261 K CA 0.000 55.988 56.287 -0.498 0.000 0.838 261 K CB 0.000 31.940 32.500 -0.934 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543