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 1g0f_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GAAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG 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 0.000 175.236 175.328 -0.154 0.000 0.993 3 H CA 0.000 55.978 56.048 -0.117 0.000 1.023 3 H CB 0.000 29.691 29.762 -0.118 0.000 1.292 4 H N 1.180 120.179 119.070 -0.117 0.000 2.499 4 H HA 0.091 4.649 4.556 0.002 0.000 0.352 4 H C 0.725 175.977 175.328 -0.128 0.000 1.237 4 H CA 0.148 56.158 56.048 -0.062 0.000 1.343 4 H CB 1.009 30.703 29.762 -0.114 0.000 1.578 4 H HN 0.521 nan 8.280 nan 0.000 0.577 5 W N 1.017 122.393 121.300 0.126 0.000 2.187 5 W HA 0.370 5.050 4.660 0.034 0.000 0.348 5 W C -0.441 176.019 176.519 -0.098 0.000 1.282 5 W CA -0.075 57.271 57.345 0.002 0.000 1.271 5 W CB -0.327 28.990 29.460 -0.238 0.000 1.170 5 W HN 0.621 nan 8.180 nan 0.000 0.583 6 G N 1.601 110.505 108.800 0.173 0.000 2.677 6 G HA2 0.410 4.368 3.960 -0.003 0.000 0.283 6 G HA3 0.410 4.368 3.960 -0.003 0.000 0.283 6 G C -1.887 172.936 174.900 -0.128 0.000 1.221 6 G CA -0.765 44.225 45.100 -0.182 0.000 0.851 6 G HN 0.454 nan 8.290 nan 0.000 0.504 7 Y N 0.761 120.994 120.300 -0.112 0.000 2.706 7 Y HA 0.474 5.014 4.550 -0.016 0.000 0.255 7 Y C 1.400 177.206 175.900 -0.157 0.000 1.163 7 Y CA -0.177 57.868 58.100 -0.092 0.000 1.174 7 Y CB 1.044 39.433 38.460 -0.117 0.000 1.200 7 Y HN 0.665 nan 8.280 nan 0.000 0.544 8 G N 0.074 108.838 108.800 -0.059 0.000 2.535 8 G HA2 0.128 4.086 3.960 -0.003 0.000 0.303 8 G HA3 0.128 4.086 3.960 -0.003 0.000 0.303 8 G C 0.810 175.676 174.900 -0.056 0.000 1.237 8 G CA -0.488 44.578 45.100 -0.056 0.000 0.986 8 G HN 0.203 nan 8.290 nan 0.000 0.494 9 K N -1.236 119.097 120.400 -0.112 0.000 2.148 9 K HA -0.090 4.228 4.320 -0.003 0.000 0.204 9 K C 1.402 177.842 176.600 -0.266 0.000 1.050 9 K CA 1.143 57.299 56.287 -0.218 0.000 0.942 9 K CB -0.070 32.213 32.500 -0.361 0.000 0.724 9 K HN 0.581 nan 8.250 nan 0.000 0.446 10 H N -0.867 118.191 119.070 -0.019 0.000 2.622 10 H HA 0.083 4.636 4.556 -0.005 0.000 0.269 10 H C 0.351 175.401 175.328 -0.463 0.000 0.977 10 H CA 0.538 56.470 56.048 -0.193 0.000 1.179 10 H CB 0.608 30.343 29.762 -0.045 0.000 1.458 10 H HN 0.415 nan 8.280 nan 0.000 0.531 11 N N -0.139 118.483 118.700 -0.130 0.000 2.167 11 N HA 0.065 4.803 4.740 -0.003 0.000 0.234 11 N C 0.833 176.470 175.510 0.211 0.000 1.312 11 N CA 0.015 53.051 53.050 -0.025 0.000 0.861 11 N CB -0.078 38.305 38.487 -0.174 0.000 1.217 11 N HN 0.032 nan 8.380 nan 0.000 0.504 12 G N 1.364 110.260 108.800 0.160 0.000 2.611 12 G HA2 0.272 4.230 3.960 -0.003 0.000 0.273 12 G HA3 0.272 4.230 3.960 -0.003 0.000 0.273 12 G C -1.454 173.145 174.900 -0.501 0.000 1.305 12 G CA -1.031 44.047 45.100 -0.036 0.000 1.010 12 G HN -0.063 nan 8.290 nan 0.000 0.509 13 P HA -0.166 nan 4.420 nan 0.000 0.217 13 P C 1.778 178.601 177.300 -0.794 0.000 1.151 13 P CA 1.681 63.740 63.100 -1.735 0.000 0.849 13 P CB 0.156 31.176 31.700 -1.133 0.000 0.787 14 E N -1.552 118.387 120.200 -0.435 0.000 2.338 14 E HA -0.202 4.147 4.350 -0.003 0.000 0.197 14 E C 1.306 177.814 176.600 -0.153 0.000 1.007 14 E CA 1.346 57.588 56.400 -0.263 0.000 0.849 14 E CB -1.157 28.365 29.700 -0.298 0.000 0.774 14 E HN 0.479 nan 8.360 nan 0.000 0.506 15 H N -1.377 117.690 119.070 -0.005 0.000 2.654 15 H HA 0.059 4.614 4.556 -0.002 0.000 0.264 15 H C 1.118 176.569 175.328 0.204 0.000 0.954 15 H CA 0.175 56.290 56.048 0.111 0.000 1.199 15 H CB 0.002 29.856 29.762 0.154 0.000 1.446 15 H HN 0.181 nan 8.280 nan 0.000 0.516 16 W N 1.942 123.354 121.300 0.187 0.000 2.325 16 W HA -0.175 4.484 4.660 -0.001 0.000 0.299 16 W C 2.454 179.072 176.519 0.165 0.000 1.215 16 W CA 1.494 58.954 57.345 0.191 0.000 1.244 16 W CB -1.314 28.212 29.460 0.111 0.000 1.140 16 W HN 0.577 nan 8.180 nan 0.000 0.523 17 H N -0.773 118.496 119.070 0.332 0.000 2.489 17 H HA -0.050 4.504 4.556 -0.002 0.000 0.295 17 H C 1.818 177.228 175.328 0.137 0.000 1.082 17 H CA 1.893 58.065 56.048 0.206 0.000 1.295 17 H CB -0.670 29.163 29.762 0.118 0.000 1.380 17 H HN 0.049 nan 8.280 nan 0.000 0.548 18 K N 0.056 120.150 120.400 -0.510 0.000 2.097 18 K HA -0.104 4.214 4.320 -0.003 0.000 0.205 18 K C 1.195 177.684 176.600 -0.184 0.000 1.050 18 K CA 1.500 57.590 56.287 -0.329 0.000 0.938 18 K CB 0.158 32.487 32.500 -0.284 0.000 0.718 18 K HN 0.455 nan 8.250 nan 0.000 0.442 19 D N -0.889 119.383 120.400 -0.213 0.000 2.355 19 D HA 0.034 4.672 4.640 -0.003 0.000 0.206 19 D C -0.341 175.447 176.300 -0.852 0.000 1.010 19 D CA 0.655 54.340 54.000 -0.525 0.000 0.875 19 D CB 0.511 40.914 40.800 -0.662 0.000 0.966 19 D HN 0.034 nan 8.370 nan 0.000 0.512 20 F N 0.065 120.024 119.950 0.015 0.000 2.686 20 F HA 0.307 4.831 4.527 -0.005 0.000 0.365 20 F C -1.910 173.927 175.800 0.062 0.000 1.196 20 F CA -2.005 56.000 58.000 0.008 0.000 1.198 20 F CB 1.812 40.778 39.000 -0.057 0.000 1.454 20 F HN -0.262 nan 8.300 nan 0.000 0.539 21 P HA -0.219 nan 4.420 nan 0.000 0.218 21 P C 2.015 179.408 177.300 0.155 0.000 1.146 21 P CA 1.350 64.539 63.100 0.149 0.000 0.820 21 P CB 0.370 32.123 31.700 0.088 0.000 0.778 22 I N -1.240 119.421 120.570 0.153 0.000 3.010 22 I HA -0.208 3.960 4.170 -0.003 0.000 0.271 22 I C 1.747 177.944 176.117 0.134 0.000 1.293 22 I CA 0.546 61.919 61.300 0.122 0.000 1.452 22 I CB -0.171 37.890 38.000 0.103 0.000 1.082 22 I HN -0.087 nan 8.210 nan 0.000 0.484 23 A N 0.443 123.375 122.820 0.186 0.000 2.076 23 A HA -0.190 4.128 4.320 -0.003 0.000 0.220 23 A C 1.931 179.595 177.584 0.133 0.000 1.160 23 A CA 1.327 53.481 52.037 0.196 0.000 0.653 23 A CB -0.291 18.891 19.000 0.303 0.000 0.801 23 A HN 0.462 nan 8.150 nan 0.000 0.455 24 K N 0.010 120.475 120.400 0.109 0.000 2.576 24 K HA 0.237 4.555 4.320 -0.003 0.000 0.209 24 K C 0.906 177.538 176.600 0.052 0.000 1.049 24 K CA 0.070 56.390 56.287 0.054 0.000 1.140 24 K CB 0.536 33.049 32.500 0.021 0.000 0.871 24 K HN 0.381 nan 8.250 nan 0.000 0.479 25 G N 1.045 109.886 108.800 0.069 0.000 2.631 25 G HA2 -0.057 3.901 3.960 -0.003 0.000 0.271 25 G HA3 -0.057 3.901 3.960 -0.003 0.000 0.271 25 G C 0.600 175.535 174.900 0.058 0.000 1.302 25 G CA -0.311 44.828 45.100 0.064 0.000 1.002 25 G HN 0.107 nan 8.290 nan 0.000 0.519 26 E N -0.520 119.716 120.200 0.059 0.000 2.385 26 E HA -0.022 4.326 4.350 -0.003 0.000 0.194 26 E C 1.283 177.932 176.600 0.081 0.000 1.013 26 E CA 0.430 56.866 56.400 0.060 0.000 0.866 26 E CB 0.252 29.984 29.700 0.053 0.000 0.832 26 E HN 0.654 nan 8.360 nan 0.000 0.500 27 R N 0.729 121.288 120.500 0.099 0.000 2.701 27 R HA 0.289 4.628 4.340 -0.003 0.000 0.281 27 R C -0.111 176.288 176.300 0.166 0.000 1.367 27 R CA -0.393 55.791 56.100 0.141 0.000 1.510 27 R CB 0.416 30.800 30.300 0.140 0.000 1.306 27 R HN -0.219 nan 8.270 nan 0.000 0.682 28 Q N 0.886 120.771 119.800 0.142 0.000 2.260 28 Q HA 0.423 4.761 4.340 -0.003 0.000 0.242 28 Q C -0.415 175.678 176.000 0.156 0.000 0.932 28 Q CA -0.214 55.674 55.803 0.142 0.000 0.891 28 Q CB 2.161 30.960 28.738 0.102 0.000 1.222 28 Q HN 0.359 nan 8.270 nan 0.000 0.453 29 S N 1.796 117.582 115.700 0.142 0.000 2.634 29 S HA 0.665 5.133 4.470 -0.003 0.000 0.296 29 S C -2.363 172.213 174.600 -0.040 0.000 1.104 29 S CA -1.117 57.102 58.200 0.032 0.000 0.920 29 S CB 2.111 65.319 63.200 0.013 0.000 1.111 29 S HN 0.454 nan 8.310 nan 0.000 0.493 30 P HA 0.526 nan 4.420 nan 0.000 0.293 30 P C -1.008 176.095 177.300 -0.329 0.000 1.304 30 P CA -0.433 62.321 63.100 -0.578 0.000 0.767 30 P CB 0.620 31.827 31.700 -0.823 0.000 1.247 31 V N -4.377 115.318 119.914 -0.366 0.000 3.159 31 V HA 0.555 4.674 4.120 -0.003 0.000 0.308 31 V C -0.943 175.052 176.094 -0.165 0.000 1.190 31 V CA -1.094 61.064 62.300 -0.237 0.000 1.037 31 V CB 1.494 33.102 31.823 -0.359 0.000 1.060 31 V HN 0.450 nan 8.190 nan 0.000 0.437 32 D N 0.915 121.226 120.400 -0.148 0.000 2.264 32 D HA 0.463 5.102 4.640 -0.003 0.000 0.250 32 D C -0.388 175.800 176.300 -0.188 0.000 1.113 32 D CA -0.194 53.731 54.000 -0.125 0.000 0.871 32 D CB 1.024 41.762 40.800 -0.104 0.000 1.167 32 D HN 0.656 nan 8.370 nan 0.000 0.447 33 I N 3.591 124.026 120.570 -0.225 0.000 2.291 33 I HA 0.114 4.283 4.170 -0.003 0.000 0.290 33 I C 0.142 176.051 176.117 -0.346 0.000 1.050 33 I CA -0.493 60.576 61.300 -0.385 0.000 1.245 33 I CB 0.870 38.472 38.000 -0.664 0.000 1.405 33 I HN 0.368 nan 8.210 nan 0.000 0.478 34 D N 5.665 125.918 120.400 -0.245 0.000 2.365 34 D HA 0.014 4.652 4.640 -0.003 0.000 0.237 34 D C 1.465 177.669 176.300 -0.159 0.000 1.190 34 D CA -0.088 53.828 54.000 -0.141 0.000 0.867 34 D CB 1.283 42.042 40.800 -0.068 0.000 1.050 34 D HN 0.666 nan 8.370 nan 0.000 0.491 35 T N 1.420 115.866 114.554 -0.181 0.000 2.881 35 T HA -0.202 4.146 4.350 -0.003 0.000 0.270 35 T C 1.312 175.900 174.700 -0.188 0.000 1.068 35 T CA 1.218 63.219 62.100 -0.165 0.000 1.131 35 T CB -0.360 68.433 68.868 -0.124 0.000 0.871 35 T HN 0.487 nan 8.240 nan 0.000 0.479 36 H N 0.110 119.184 119.070 0.007 0.000 2.551 36 H HA 0.255 4.809 4.556 -0.003 0.000 0.266 36 H C 1.963 177.291 175.328 -0.000 0.000 0.964 36 H CA 1.165 57.219 56.048 0.010 0.000 1.180 36 H CB 0.230 29.994 29.762 0.004 0.000 1.408 36 H HN 0.362 nan 8.280 nan 0.000 0.563 37 T N -0.423 114.174 114.554 0.072 0.000 3.022 37 T HA 0.305 4.653 4.350 -0.003 0.000 0.250 37 T C 1.033 175.743 174.700 0.016 0.000 1.060 37 T CA 0.264 62.386 62.100 0.036 0.000 1.013 37 T CB 0.115 68.990 68.868 0.012 0.000 0.982 37 T HN 0.355 nan 8.240 nan 0.000 0.508 38 A N 2.018 124.840 122.820 0.003 0.000 2.462 38 A HA 0.398 4.716 4.320 -0.003 0.000 0.243 38 A C 0.273 177.886 177.584 0.048 0.000 1.076 38 A CA -0.052 52.002 52.037 0.028 0.000 0.773 38 A CB 0.140 19.179 19.000 0.065 0.000 1.010 38 A HN 0.302 nan 8.150 nan 0.000 0.493 39 K N 2.086 122.520 120.400 0.056 0.000 2.213 39 K HA 0.293 4.611 4.320 -0.003 0.000 0.270 39 K C -1.088 175.543 176.600 0.052 0.000 1.002 39 K CA -0.523 55.794 56.287 0.050 0.000 0.868 39 K CB 0.542 33.062 32.500 0.033 0.000 1.093 39 K HN 0.671 nan 8.250 nan 0.000 0.454 40 Y N 3.876 124.127 120.300 -0.082 0.000 2.544 40 Y HA 0.059 4.607 4.550 -0.003 0.000 0.330 40 Y C -0.576 175.281 175.900 -0.072 0.000 1.136 40 Y CA -0.146 57.879 58.100 -0.125 0.000 1.417 40 Y CB 0.559 38.939 38.460 -0.132 0.000 1.229 40 Y HN 0.544 nan 8.280 nan 0.000 0.532 41 D N 8.779 128.850 120.400 -0.550 0.000 2.461 41 D HA 0.294 4.932 4.640 -0.003 0.000 0.240 41 D C -2.199 173.675 176.300 -0.710 0.000 1.094 41 D CA -2.317 51.382 54.000 -0.502 0.000 0.868 41 D CB 1.939 42.615 40.800 -0.206 0.000 1.062 41 D HN 0.353 nan 8.370 nan 0.000 0.530 42 P HA -0.115 nan 4.420 nan 0.000 0.221 42 P C 1.252 178.422 177.300 -0.217 0.000 1.145 42 P CA 0.863 63.663 63.100 -0.501 0.000 0.795 42 P CB 0.284 31.807 31.700 -0.295 0.000 0.775 43 S N -1.462 114.132 115.700 -0.177 0.000 2.489 43 S HA -0.003 4.465 4.470 -0.003 0.000 0.228 43 S C 0.855 175.425 174.600 -0.051 0.000 0.995 43 S CA 0.105 58.254 58.200 -0.086 0.000 0.934 43 S CB -1.178 61.984 63.200 -0.064 0.000 0.771 43 S HN 0.045 nan 8.310 nan 0.000 0.522 44 L N 2.900 124.084 121.223 -0.063 0.000 2.534 44 L HA 0.161 4.499 4.340 -0.003 0.000 0.271 44 L C 0.455 177.354 176.870 0.048 0.000 1.178 44 L CA -0.144 54.707 54.840 0.018 0.000 0.907 44 L CB 0.283 42.355 42.059 0.021 0.000 1.164 44 L HN 0.137 nan 8.230 nan 0.000 0.482 45 K N 4.337 124.780 120.400 0.072 0.000 2.168 45 K HA 0.370 4.689 4.320 -0.003 0.000 0.258 45 K C -2.171 174.500 176.600 0.118 0.000 1.010 45 K CA -1.835 54.490 56.287 0.062 0.000 0.929 45 K CB 0.243 32.760 32.500 0.028 0.000 0.998 45 K HN 0.215 nan 8.250 nan 0.000 0.479 46 P HA 0.128 nan 4.420 nan 0.000 0.272 46 P C -0.181 177.150 177.300 0.053 0.000 1.223 46 P CA -0.167 62.994 63.100 0.101 0.000 0.784 46 P CB 0.452 32.175 31.700 0.039 0.000 0.923 47 L N 1.264 122.510 121.223 0.038 0.000 2.426 47 L HA 0.229 4.567 4.340 -0.003 0.000 0.271 47 L C 0.809 177.604 176.870 -0.126 0.000 1.169 47 L CA 0.285 55.052 54.840 -0.122 0.000 0.836 47 L CB 0.607 42.537 42.059 -0.215 0.000 1.112 47 L HN 0.352 nan 8.230 nan 0.000 0.465 48 S N 2.581 118.181 115.700 -0.166 0.000 2.594 48 S HA 0.499 4.968 4.470 -0.003 0.000 0.322 48 S C -0.735 173.726 174.600 -0.231 0.000 1.085 48 S CA -0.642 57.463 58.200 -0.159 0.000 1.116 48 S CB 0.780 63.909 63.200 -0.120 0.000 0.979 48 S HN 0.275 nan 8.310 nan 0.000 0.465 49 V N 5.042 124.788 119.914 -0.279 0.000 2.347 49 V HA 0.484 4.603 4.120 -0.003 0.000 0.280 49 V C -0.137 175.723 176.094 -0.390 0.000 1.021 49 V CA -0.577 61.446 62.300 -0.462 0.000 0.847 49 V CB 1.483 32.953 31.823 -0.589 0.000 0.990 49 V HN 0.858 nan 8.190 nan 0.000 0.444 50 S N 4.955 120.463 115.700 -0.319 0.000 2.516 50 S HA 0.466 4.935 4.470 -0.003 0.000 0.268 50 S C -0.355 174.279 174.600 0.058 0.000 1.251 50 S CA -0.369 57.759 58.200 -0.121 0.000 1.153 50 S CB 0.231 63.397 63.200 -0.056 0.000 1.009 50 S HN 0.661 nan 8.310 nan 0.000 0.479 51 Y N 1.562 121.839 120.300 -0.038 0.000 2.531 51 Y HA 0.115 4.664 4.550 -0.000 0.000 0.249 51 Y C 1.843 177.732 175.900 -0.017 0.000 1.168 51 Y CA -1.393 56.686 58.100 -0.035 0.000 1.226 51 Y CB -0.202 38.230 38.460 -0.047 0.000 1.177 51 Y HN 0.569 nan 8.280 nan 0.000 0.527 52 D N -0.490 119.985 120.400 0.126 0.000 2.221 52 D HA -0.185 4.454 4.640 -0.003 0.000 0.204 52 D C 0.866 177.204 176.300 0.064 0.000 0.982 52 D CA 1.135 55.178 54.000 0.070 0.000 0.857 52 D CB 0.036 40.857 40.800 0.035 0.000 0.934 52 D HN 0.265 nan 8.370 nan 0.000 0.475 53 Q N 0.312 120.156 119.800 0.073 0.000 2.220 53 Q HA 0.348 4.687 4.340 -0.003 0.000 0.205 53 Q C 0.320 176.371 176.000 0.086 0.000 0.865 53 Q CA -0.194 55.648 55.803 0.064 0.000 0.960 53 Q CB 0.757 29.526 28.738 0.051 0.000 1.097 53 Q HN 0.336 nan 8.270 nan 0.000 0.493 54 A N 1.149 124.031 122.820 0.103 0.000 2.561 54 A HA 0.206 4.524 4.320 -0.003 0.000 0.234 54 A C 0.076 177.790 177.584 0.217 0.000 1.055 54 A CA 0.608 52.738 52.037 0.155 0.000 0.756 54 A CB 0.240 19.308 19.000 0.114 0.000 0.986 54 A HN 0.095 nan 8.150 nan 0.000 0.505 55 T N 2.439 117.172 114.554 0.299 0.000 2.991 55 T HA 0.430 4.779 4.350 -0.003 0.000 0.347 55 T C 0.163 174.940 174.700 0.129 0.000 1.122 55 T CA -0.011 62.196 62.100 0.180 0.000 1.062 55 T CB 0.440 69.375 68.868 0.113 0.000 1.043 55 T HN 0.968 nan 8.240 nan 0.000 0.491 56 S N 3.170 118.819 115.700 -0.084 0.000 2.592 56 S HA 0.548 5.016 4.470 -0.003 0.000 0.271 56 S C 0.829 175.276 174.600 -0.255 0.000 1.326 56 S CA -0.763 57.098 58.200 -0.565 0.000 1.024 56 S CB 0.917 63.806 63.200 -0.520 0.000 0.921 56 S HN 0.578 nan 8.310 nan 0.000 0.527 57 L N -0.112 120.961 121.223 -0.251 0.000 2.638 57 L HA 0.502 4.840 4.340 -0.003 0.000 0.195 57 L C 0.864 177.701 176.870 -0.054 0.000 1.065 57 L CA -0.077 54.699 54.840 -0.106 0.000 0.859 57 L CB 0.160 42.177 42.059 -0.070 0.000 1.269 57 L HN 0.642 nan 8.230 nan 0.000 0.484 58 R N -0.150 120.306 120.500 -0.073 0.000 2.710 58 R HA 0.622 4.960 4.340 -0.003 0.000 0.270 58 R C -1.929 174.310 176.300 -0.102 0.000 1.021 58 R CA -0.418 55.659 56.100 -0.037 0.000 0.889 58 R CB 2.361 32.630 30.300 -0.052 0.000 1.243 58 R HN 0.031 nan 8.270 nan 0.000 0.464 59 I N 4.734 125.219 120.570 -0.142 0.000 2.509 59 I HA 0.595 4.764 4.170 -0.003 0.000 0.293 59 I C -1.560 174.455 176.117 -0.170 0.000 1.020 59 I CA -0.968 60.169 61.300 -0.272 0.000 1.088 59 I CB 1.314 38.951 38.000 -0.606 0.000 1.267 59 I HN 0.699 nan 8.210 nan 0.000 0.430 60 L N 4.571 125.729 121.223 -0.108 0.000 2.465 60 L HA 0.644 4.982 4.340 -0.003 0.000 0.257 60 L C -1.661 175.212 176.870 0.006 0.000 0.988 60 L CA -0.888 53.916 54.840 -0.060 0.000 0.827 60 L CB 1.915 43.943 42.059 -0.052 0.000 1.397 60 L HN 0.500 nan 8.230 nan 0.000 0.410 61 N N 1.819 120.522 118.700 0.005 0.000 2.439 61 N HA 0.201 4.939 4.740 -0.003 0.000 0.249 61 N C -0.355 175.173 175.510 0.029 0.000 1.003 61 N CA -0.359 52.722 53.050 0.051 0.000 0.942 61 N CB 1.026 39.530 38.487 0.028 0.000 1.115 61 N HN 0.877 nan 8.380 nan 0.000 0.505 62 N N 2.907 121.630 118.700 0.037 0.000 2.268 62 N HA 0.175 4.913 4.740 -0.003 0.000 0.204 62 N C 1.048 176.555 175.510 -0.004 0.000 1.124 62 N CA 0.268 53.321 53.050 0.005 0.000 0.838 62 N CB 0.205 38.689 38.487 -0.005 0.000 0.994 62 N HN 0.647 nan 8.380 nan 0.000 0.489 63 G N -1.384 107.443 108.800 0.046 0.000 2.217 63 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.246 63 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.246 63 G C 0.852 175.861 174.900 0.183 0.000 0.990 63 G CA 0.335 45.479 45.100 0.074 0.000 0.627 63 G HN 0.837 nan 8.290 nan 0.000 0.522 64 A N -1.014 121.899 122.820 0.155 0.000 2.074 64 A HA 0.953 5.271 4.320 -0.003 0.000 0.200 64 A C 1.135 178.847 177.584 0.213 0.000 1.335 64 A CA 2.147 54.368 52.037 0.305 0.000 0.922 64 A CB 0.202 19.393 19.000 0.318 0.000 0.972 64 A HN 2.346 nan 8.150 nan 0.000 0.475 65 A N -1.279 121.604 122.820 0.104 0.000 2.573 65 A HA 0.601 4.920 4.320 -0.003 0.000 0.310 65 A C -1.579 176.095 177.584 0.150 0.000 1.142 65 A CA -0.163 51.905 52.037 0.052 0.000 0.620 65 A CB -0.265 18.667 19.000 -0.113 0.000 1.382 65 A HN 1.200 nan 8.150 nan 0.000 0.545 66 F N 0.168 120.203 119.950 0.142 0.000 2.520 66 F HA 0.847 5.359 4.527 -0.025 0.000 0.322 66 F C -0.726 175.078 175.800 0.007 0.000 1.103 66 F CA -1.295 56.711 58.000 0.010 0.000 0.926 66 F CB 1.253 40.200 39.000 -0.090 0.000 1.154 66 F HN 0.288 nan 8.300 nan 0.000 0.453 67 N N 2.069 120.815 118.700 0.077 0.000 2.362 67 N HA 0.550 5.288 4.740 -0.003 0.000 0.298 67 N C -1.364 174.052 175.510 -0.157 0.000 1.048 67 N CA -0.707 52.316 53.050 -0.045 0.000 0.858 67 N CB 2.435 40.891 38.487 -0.051 0.000 1.218 67 N HN 0.550 nan 8.380 nan 0.000 0.488 68 V N 1.997 121.666 119.914 -0.408 0.000 2.347 68 V HA 0.268 4.386 4.120 -0.003 0.000 0.280 68 V C 0.092 175.960 176.094 -0.376 0.000 1.021 68 V CA -0.622 61.341 62.300 -0.562 0.000 0.847 68 V CB 0.829 31.977 31.823 -1.125 0.000 0.990 68 V HN 0.548 nan 8.190 nan 0.000 0.444 69 E N 4.118 124.155 120.200 -0.272 0.000 2.242 69 E HA 0.615 4.963 4.350 -0.003 0.000 0.275 69 E C -1.338 175.115 176.600 -0.245 0.000 1.002 69 E CA -0.363 55.963 56.400 -0.123 0.000 0.841 69 E CB 1.750 31.398 29.700 -0.086 0.000 1.109 69 E HN 0.479 nan 8.360 nan 0.000 0.394 70 F N 0.459 120.400 119.950 -0.016 0.000 2.579 70 F HA 0.179 4.705 4.527 -0.002 0.000 0.324 70 F C 0.210 176.032 175.800 0.037 0.000 1.058 70 F CA -1.138 56.874 58.000 0.020 0.000 0.944 70 F CB 1.213 40.221 39.000 0.014 0.000 1.245 70 F HN 0.308 nan 8.300 nan 0.000 0.477 71 D N 1.290 121.826 120.400 0.227 0.000 2.339 71 D HA 0.099 4.737 4.640 -0.003 0.000 0.256 71 D C -0.224 176.191 176.300 0.192 0.000 1.214 71 D CA -0.175 53.922 54.000 0.162 0.000 0.877 71 D CB 0.412 41.281 40.800 0.115 0.000 1.111 71 D HN 0.516 nan 8.370 nan 0.000 0.478 72 D N 1.246 121.775 120.400 0.214 0.000 2.670 72 D HA -0.020 4.618 4.640 -0.003 0.000 0.255 72 D C 0.556 177.023 176.300 0.279 0.000 1.286 72 D CA -0.288 53.867 54.000 0.257 0.000 0.830 72 D CB -0.353 40.714 40.800 0.445 0.000 1.065 72 D HN 0.193 nan 8.370 nan 0.000 0.486 73 S N -1.211 114.601 115.700 0.186 0.000 2.558 73 S HA 0.094 4.562 4.470 -0.003 0.000 0.217 73 S C 0.695 175.368 174.600 0.121 0.000 0.975 73 S CA -0.065 58.232 58.200 0.163 0.000 0.912 73 S CB 0.100 63.369 63.200 0.114 0.000 0.776 73 S HN 0.293 nan 8.310 nan 0.000 0.526 74 Q N -0.074 119.781 119.800 0.092 0.000 2.590 74 Q HA 0.308 4.646 4.340 -0.003 0.000 0.295 74 Q C -1.761 174.248 176.000 0.015 0.000 0.973 74 Q CA -0.900 54.932 55.803 0.049 0.000 0.768 74 Q CB 0.985 29.750 28.738 0.044 0.000 1.479 74 Q HN 0.083 nan 8.270 nan 0.000 0.419 75 D N 1.662 122.057 120.400 -0.010 0.000 2.767 75 D HA 0.054 4.692 4.640 -0.003 0.000 0.231 75 D C 0.303 176.604 176.300 0.002 0.000 1.105 75 D CA 0.424 54.405 54.000 -0.032 0.000 1.024 75 D CB 0.389 41.163 40.800 -0.043 0.000 1.123 75 D HN 0.290 nan 8.370 nan 0.000 0.470 76 K N 0.288 120.702 120.400 0.022 0.000 2.098 76 K HA 0.079 4.397 4.320 -0.003 0.000 0.203 76 K C 0.845 177.482 176.600 0.062 0.000 1.051 76 K CA 0.566 56.881 56.287 0.047 0.000 0.957 76 K CB 0.486 33.028 32.500 0.070 0.000 0.738 76 K HN 0.096 nan 8.250 nan 0.000 0.447 77 A N 1.707 124.559 122.820 0.054 0.000 2.410 77 A HA 0.475 4.793 4.320 -0.003 0.000 0.289 77 A C -0.560 177.120 177.584 0.160 0.000 1.200 77 A CA -0.714 51.395 52.037 0.119 0.000 0.751 77 A CB 0.804 19.742 19.000 -0.104 0.000 1.161 77 A HN 0.027 nan 8.150 nan 0.000 0.459 78 V N 0.395 120.422 119.914 0.188 0.000 3.102 78 V HA 0.923 5.041 4.120 -0.003 0.000 0.312 78 V C -1.134 174.978 176.094 0.031 0.000 1.135 78 V CA -1.048 61.321 62.300 0.114 0.000 1.022 78 V CB 1.786 33.608 31.823 -0.000 0.000 1.056 78 V HN 0.962 nan 8.190 nan 0.000 0.436 79 L N 2.178 123.365 121.223 -0.060 0.000 2.362 79 L HA 0.827 5.165 4.340 -0.003 0.000 0.275 79 L C -0.320 176.447 176.870 -0.171 0.000 0.998 79 L CA 0.030 54.718 54.840 -0.253 0.000 0.820 79 L CB 1.470 43.171 42.059 -0.597 0.000 1.270 79 L HN 0.976 nan 8.230 nan 0.000 0.415 80 K N 2.668 122.960 120.400 -0.180 0.000 2.430 80 K HA 0.868 5.187 4.320 -0.003 0.000 0.268 80 K C -0.285 176.227 176.600 -0.148 0.000 1.043 80 K CA -0.652 55.564 56.287 -0.118 0.000 0.899 80 K CB 1.646 34.101 32.500 -0.076 0.000 1.472 80 K HN 0.887 nan 8.250 nan 0.000 0.451 81 G N 0.004 108.743 108.800 -0.102 0.000 2.598 81 G HA2 0.054 4.013 3.960 -0.003 0.000 0.244 81 G HA3 0.054 4.013 3.960 -0.003 0.000 0.244 81 G C 0.487 175.314 174.900 -0.121 0.000 1.302 81 G CA 0.112 45.158 45.100 -0.089 0.000 0.903 81 G HN 1.335 nan 8.290 nan 0.000 0.575 82 G N -0.868 107.887 108.800 -0.074 0.000 2.596 82 G HA2 -0.030 3.928 3.960 -0.003 0.000 0.295 82 G HA3 -0.030 3.928 3.960 -0.003 0.000 0.295 82 G C -0.441 174.450 174.900 -0.016 0.000 1.240 82 G CA 1.570 46.633 45.100 -0.062 0.000 0.985 82 G HN 1.598 nan 8.290 nan 0.000 0.555 83 P HA 0.270 nan 4.420 nan 0.000 0.257 83 P C 0.551 177.814 177.300 -0.063 0.000 1.281 83 P CA 0.182 63.276 63.100 -0.010 0.000 0.826 83 P CB -0.041 31.677 31.700 0.031 0.000 1.237 84 L N 0.394 121.544 121.223 -0.122 0.000 2.357 84 L HA 0.396 4.734 4.340 -0.003 0.000 0.273 84 L C 0.283 177.152 176.870 -0.001 0.000 1.080 84 L CA -0.370 54.403 54.840 -0.112 0.000 0.803 84 L CB 0.597 42.493 42.059 -0.271 0.000 1.174 84 L HN -0.236 nan 8.230 nan 0.000 0.443 85 D N 2.356 122.806 120.400 0.084 0.000 2.440 85 D HA 0.555 5.194 4.640 -0.003 0.000 0.239 85 D C 0.317 176.679 176.300 0.103 0.000 1.084 85 D CA 0.307 54.347 54.000 0.067 0.000 0.843 85 D CB 1.919 42.749 40.800 0.049 0.000 1.097 85 D HN 0.780 nan 8.370 nan 0.000 0.531 86 G N 1.854 110.685 108.800 0.051 0.000 2.566 86 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.599 86 G HA3 -0.135 3.823 3.960 -0.003 0.000 0.599 86 G C -0.583 174.347 174.900 0.050 0.000 1.292 86 G CA -0.952 44.148 45.100 0.001 0.000 0.922 86 G HN 0.377 nan 8.290 nan 0.000 0.514 87 T N 0.819 115.337 114.554 -0.060 0.000 2.795 87 T HA 0.622 4.970 4.350 -0.003 0.000 0.282 87 T C -1.037 173.577 174.700 -0.143 0.000 0.980 87 T CA 0.077 62.150 62.100 -0.045 0.000 1.012 87 T CB 1.107 69.913 68.868 -0.104 0.000 0.936 87 T HN 0.483 nan 8.240 nan 0.000 0.457 88 Y N 1.783 121.970 120.300 -0.188 0.000 2.341 88 Y HA 0.470 5.017 4.550 -0.004 0.000 0.338 88 Y C 0.780 176.562 175.900 -0.197 0.000 0.965 88 Y CA -1.097 56.884 58.100 -0.198 0.000 1.108 88 Y CB 1.246 39.618 38.460 -0.145 0.000 1.180 88 Y HN 0.365 nan 8.280 nan 0.000 0.458 89 R N 2.641 122.940 120.500 -0.336 0.000 2.297 89 R HA 0.387 4.725 4.340 -0.003 0.000 0.308 89 R C -0.960 175.239 176.300 -0.168 0.000 1.029 89 R CA -1.131 54.763 56.100 -0.343 0.000 0.929 89 R CB 1.215 31.070 30.300 -0.741 0.000 1.046 89 R HN 0.543 nan 8.270 nan 0.000 0.461 90 L N 4.289 125.476 121.223 -0.061 0.000 2.410 90 L HA 0.099 4.437 4.340 -0.003 0.000 0.273 90 L C 0.528 177.326 176.870 -0.121 0.000 1.144 90 L CA 0.823 55.476 54.840 -0.313 0.000 0.863 90 L CB 0.541 42.285 42.059 -0.526 0.000 1.140 90 L HN 0.803 nan 8.230 nan 0.000 0.463 91 I N 2.489 123.053 120.570 -0.011 0.000 3.718 91 I HA 0.192 4.360 4.170 -0.003 0.000 0.297 91 I C -0.325 175.886 176.117 0.157 0.000 1.220 91 I CA 0.051 61.449 61.300 0.163 0.000 1.381 91 I CB 0.282 38.427 38.000 0.242 0.000 1.238 91 I HN 0.897 nan 8.210 nan 0.000 0.448 92 Q N 0.468 120.323 119.800 0.091 0.000 2.702 92 Q HA 0.388 4.726 4.340 -0.003 0.000 0.289 92 Q C -1.302 174.793 176.000 0.158 0.000 0.923 92 Q CA -0.812 55.085 55.803 0.156 0.000 0.787 92 Q CB 1.361 30.130 28.738 0.050 0.000 1.476 92 Q HN 0.154 nan 8.270 nan 0.000 0.402 93 F N -1.095 118.941 119.950 0.142 0.000 2.599 93 F HA 0.923 5.452 4.527 0.004 0.000 0.311 93 F C -0.974 174.805 175.800 -0.035 0.000 1.076 93 F CA -0.591 57.392 58.000 -0.028 0.000 0.937 93 F CB 1.936 40.888 39.000 -0.080 0.000 1.282 93 F HN 0.884 nan 8.300 nan 0.000 0.460 94 H N -0.409 118.735 119.070 0.124 0.000 2.960 94 H HA 0.642 5.200 4.556 0.003 0.000 0.323 94 H C -2.272 172.894 175.328 -0.270 0.000 1.326 94 H CA -1.109 54.869 56.048 -0.117 0.000 1.124 94 H CB 1.776 31.457 29.762 -0.135 0.000 1.853 94 H HN 0.653 nan 8.280 nan 0.000 0.536 95 F N -0.241 119.627 119.950 -0.137 0.000 2.611 95 F HA 0.497 5.018 4.527 -0.010 0.000 0.324 95 F C 0.155 175.957 175.800 0.005 0.000 1.061 95 F CA -0.665 57.351 58.000 0.027 0.000 0.954 95 F CB 1.848 40.988 39.000 0.233 0.000 1.301 95 F HN 0.419 nan 8.300 nan 0.000 0.482 96 H N -0.048 119.344 119.070 0.537 0.000 2.600 96 H HA 0.376 4.933 4.556 0.002 0.000 0.357 96 H C -1.483 174.157 175.328 0.520 0.000 1.106 96 H CA -0.890 55.341 56.048 0.305 0.000 1.193 96 H CB 2.177 32.086 29.762 0.245 0.000 1.594 96 H HN 0.810 nan 8.280 nan 0.000 0.526 97 W N 1.425 122.964 121.300 0.398 0.000 3.018 97 W HA 0.685 5.332 4.660 -0.022 0.000 0.352 97 W C -0.816 175.910 176.519 0.344 0.000 1.230 97 W CA -1.302 56.240 57.345 0.330 0.000 1.162 97 W CB 0.488 30.155 29.460 0.346 0.000 1.483 97 W HN 0.698 nan 8.180 nan 0.000 0.584 98 G N -0.286 108.803 108.800 0.481 0.000 2.820 98 G HA2 0.434 4.392 3.960 -0.003 0.000 0.291 98 G HA3 0.434 4.392 3.960 -0.003 0.000 0.291 98 G C 0.185 175.315 174.900 0.384 0.000 1.323 98 G CA -0.424 44.914 45.100 0.397 0.000 1.055 98 G HN 0.935 nan 8.290 nan 0.000 0.520 99 S N -1.516 114.364 115.700 0.300 0.000 2.501 99 S HA 0.300 4.768 4.470 -0.003 0.000 0.220 99 S C 0.644 175.348 174.600 0.174 0.000 0.997 99 S CA 0.072 58.411 58.200 0.232 0.000 0.919 99 S CB -0.284 63.033 63.200 0.194 0.000 0.778 99 S HN 0.311 nan 8.310 nan 0.000 0.523 100 L N 0.704 122.023 121.223 0.160 0.000 2.376 100 L HA 0.482 4.821 4.340 -0.003 0.000 0.258 100 L C -0.173 176.748 176.870 0.085 0.000 1.013 100 L CA -0.929 53.973 54.840 0.103 0.000 0.822 100 L CB 1.597 43.706 42.059 0.083 0.000 1.388 100 L HN -0.182 nan 8.230 nan 0.000 0.413 101 D N 1.248 121.679 120.400 0.051 0.000 2.309 101 D HA -0.088 4.551 4.640 -0.003 0.000 0.212 101 D C 1.682 177.988 176.300 0.011 0.000 0.968 101 D CA 1.235 55.255 54.000 0.034 0.000 0.882 101 D CB 0.100 40.909 40.800 0.016 0.000 0.918 101 D HN 0.823 nan 8.370 nan 0.000 0.503 102 G N -0.139 108.661 108.800 -0.001 0.000 2.920 102 G HA2 -0.019 3.939 3.960 -0.003 0.000 0.208 102 G HA3 -0.019 3.939 3.960 -0.003 0.000 0.208 102 G C 0.492 175.342 174.900 -0.084 0.000 1.159 102 G CA -0.012 45.062 45.100 -0.043 0.000 0.784 102 G HN 0.368 nan 8.290 nan 0.000 0.535 103 Q N -3.305 116.453 119.800 -0.070 0.000 2.511 103 Q HA 0.618 4.956 4.340 -0.003 0.000 0.289 103 Q C 0.091 175.967 176.000 -0.207 0.000 1.021 103 Q CA -0.551 55.123 55.803 -0.215 0.000 0.785 103 Q CB 1.631 30.273 28.738 -0.161 0.000 1.472 103 Q HN 0.330 nan 8.270 nan 0.000 0.411 104 G N 0.514 108.972 108.800 -0.570 0.000 3.382 104 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.214 104 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.214 104 G C 0.065 174.849 174.900 -0.194 0.000 1.025 104 G CA 0.076 44.998 45.100 -0.298 0.000 0.869 104 G HN 1.099 nan 8.290 nan 0.000 0.458 105 S N 0.486 116.113 115.700 -0.122 0.000 2.603 105 S HA 0.598 5.066 4.470 -0.003 0.000 0.268 105 S C 0.827 175.441 174.600 0.023 0.000 1.317 105 S CA 0.596 58.879 58.200 0.138 0.000 1.012 105 S CB 2.100 65.526 63.200 0.376 0.000 0.926 105 S HN 0.367 nan 8.310 nan 0.000 0.539 106 E N 0.672 120.984 120.200 0.187 0.000 2.079 106 E HA 0.037 4.385 4.350 -0.003 0.000 0.191 106 E C -0.100 176.516 176.600 0.027 0.000 0.961 106 E CA 0.479 56.940 56.400 0.102 0.000 0.823 106 E CB -0.175 29.547 29.700 0.037 0.000 0.789 106 E HN 0.770 nan 8.360 nan 0.000 0.459 107 H N 0.641 119.832 119.070 0.201 0.000 2.615 107 H HA 0.143 4.697 4.556 -0.003 0.000 0.363 107 H C 0.065 175.532 175.328 0.233 0.000 1.148 107 H CA 0.444 56.606 56.048 0.191 0.000 1.401 107 H CB 0.959 30.879 29.762 0.263 0.000 1.461 107 H HN 0.025 nan 8.280 nan 0.000 0.588 108 T N -1.124 113.537 114.554 0.178 0.000 2.916 108 T HA 0.615 4.964 4.350 -0.003 0.000 0.292 108 T C -0.889 173.780 174.700 -0.052 0.000 1.055 108 T CA -1.017 61.086 62.100 0.004 0.000 1.009 108 T CB 1.251 70.076 68.868 -0.072 0.000 1.118 108 T HN 0.273 nan 8.240 nan 0.000 0.497 109 V N 2.340 122.173 119.914 -0.136 0.000 2.376 109 V HA 0.361 4.479 4.120 -0.003 0.000 0.287 109 V C -0.535 175.479 176.094 -0.133 0.000 1.015 109 V CA -0.653 61.549 62.300 -0.163 0.000 0.834 109 V CB 0.734 32.506 31.823 -0.085 0.000 1.001 109 V HN 1.115 nan 8.190 nan 0.000 0.428 110 D N 4.844 125.168 120.400 -0.127 0.000 2.708 110 D HA -0.174 4.464 4.640 -0.003 0.000 0.236 110 D C 1.041 177.294 176.300 -0.079 0.000 1.146 110 D CA 0.928 54.886 54.000 -0.072 0.000 0.662 110 D CB -0.444 40.343 40.800 -0.022 0.000 1.059 110 D HN 0.827 nan 8.370 nan 0.000 0.428 111 K N -2.775 117.567 120.400 -0.096 0.000 3.547 111 K HA -0.264 4.054 4.320 -0.003 0.000 0.309 111 K C 0.568 177.087 176.600 -0.135 0.000 1.324 111 K CA 1.379 57.608 56.287 -0.097 0.000 0.988 111 K CB -1.415 31.042 32.500 -0.071 0.000 1.261 111 K HN 0.598 nan 8.250 nan 0.000 0.444 112 K N 2.327 122.620 120.400 -0.178 0.000 2.322 112 K HA 0.162 4.480 4.320 -0.003 0.000 0.283 112 K C -0.368 176.018 176.600 -0.356 0.000 1.042 112 K CA -0.007 56.114 56.287 -0.277 0.000 0.958 112 K CB 0.593 32.886 32.500 -0.344 0.000 0.984 112 K HN -0.017 nan 8.250 nan 0.000 0.473 113 K N 3.144 123.329 120.400 -0.358 0.000 2.138 113 K HA 0.228 4.546 4.320 -0.003 0.000 0.263 113 K C -0.977 175.373 176.600 -0.416 0.000 0.965 113 K CA -0.671 55.421 56.287 -0.325 0.000 0.868 113 K CB 0.998 33.324 32.500 -0.291 0.000 1.083 113 K HN 0.403 nan 8.250 nan 0.000 0.443 114 Y N -0.392 119.804 120.300 -0.173 0.000 2.519 114 Y HA 0.239 4.787 4.550 -0.004 0.000 0.324 114 Y C 1.238 177.126 175.900 -0.020 0.000 1.214 114 Y CA -0.318 57.734 58.100 -0.080 0.000 1.260 114 Y CB 1.336 39.783 38.460 -0.022 0.000 1.311 114 Y HN 0.738 nan 8.280 nan 0.000 0.505 115 A N 0.806 123.753 122.820 0.210 0.000 2.015 115 A HA 0.386 4.704 4.320 -0.003 0.000 0.219 115 A C 0.723 178.444 177.584 0.228 0.000 1.163 115 A CA 1.597 53.725 52.037 0.151 0.000 0.646 115 A CB -0.514 18.554 19.000 0.112 0.000 0.806 115 A HN 0.765 nan 8.150 nan 0.000 0.448 116 A N -1.737 121.268 122.820 0.309 0.000 2.540 116 A HA 0.655 4.974 4.320 -0.003 0.000 0.291 116 A C -1.070 176.777 177.584 0.438 0.000 1.083 116 A CA -0.242 52.043 52.037 0.413 0.000 0.650 116 A CB 0.660 19.935 19.000 0.458 0.000 1.292 116 A HN 0.212 nan 8.150 nan 0.000 0.435 117 E N -0.037 120.434 120.200 0.452 0.000 2.290 117 E HA 0.517 4.866 4.350 -0.003 0.000 0.274 117 E C -2.018 174.675 176.600 0.154 0.000 0.889 117 E CA -0.641 55.936 56.400 0.296 0.000 0.760 117 E CB 1.794 31.651 29.700 0.262 0.000 1.206 117 E HN 0.778 nan 8.360 nan 0.000 0.419 118 L N 4.551 125.787 121.223 0.022 0.000 2.289 118 L HA 0.433 4.771 4.340 -0.003 0.000 0.285 118 L C -1.476 175.314 176.870 -0.134 0.000 1.049 118 L CA -0.098 54.555 54.840 -0.311 0.000 0.804 118 L CB 1.019 42.854 42.059 -0.373 0.000 1.195 118 L HN 0.631 nan 8.230 nan 0.000 0.428 119 H N 5.610 124.506 119.070 -0.290 0.000 2.708 119 H HA 0.462 5.015 4.556 -0.004 0.000 0.320 119 H C -1.071 174.120 175.328 -0.228 0.000 0.991 119 H CA -0.841 55.091 56.048 -0.193 0.000 1.243 119 H CB 1.376 31.013 29.762 -0.208 0.000 1.446 119 H HN 0.492 nan 8.280 nan 0.000 0.502 120 L N 4.631 125.872 121.223 0.031 0.000 2.262 120 L HA 0.266 4.604 4.340 -0.003 0.000 0.288 120 L C -0.401 176.442 176.870 -0.044 0.000 1.035 120 L CA -0.704 54.136 54.840 0.000 0.000 0.820 120 L CB 1.192 43.291 42.059 0.067 0.000 1.204 120 L HN 0.360 nan 8.230 nan 0.000 0.424 121 V N 2.914 122.771 119.914 -0.095 0.000 2.407 121 V HA 0.349 4.468 4.120 -0.003 0.000 0.278 121 V C -0.434 175.584 176.094 -0.126 0.000 1.037 121 V CA -0.596 61.700 62.300 -0.005 0.000 0.900 121 V CB 0.804 32.712 31.823 0.140 0.000 0.983 121 V HN 0.632 nan 8.190 nan 0.000 0.459 122 H N 3.368 122.530 119.070 0.154 0.000 2.747 122 H HA 0.658 5.214 4.556 -0.000 0.000 0.371 122 H C -0.724 174.840 175.328 0.394 0.000 1.161 122 H CA -0.721 55.446 56.048 0.197 0.000 1.167 122 H CB 1.596 31.428 29.762 0.117 0.000 1.732 122 H HN 0.780 nan 8.280 nan 0.000 0.544 123 W N 0.947 122.471 121.300 0.373 0.000 2.761 123 W HA 0.432 5.090 4.660 -0.004 0.000 0.340 123 W C -0.707 175.793 176.519 -0.032 0.000 1.072 123 W CA -0.916 56.576 57.345 0.245 0.000 1.215 123 W CB 0.976 30.591 29.460 0.258 0.000 1.420 123 W HN 0.446 nan 8.180 nan 0.000 0.519 124 N N 3.129 121.762 118.700 -0.111 0.000 2.438 124 N HA -0.007 4.732 4.740 -0.003 0.000 0.267 124 N C 0.654 176.030 175.510 -0.223 0.000 1.222 124 N CA 0.584 53.210 53.050 -0.705 0.000 0.930 124 N CB 0.870 38.990 38.487 -0.612 0.000 1.083 124 N HN 0.535 nan 8.380 nan 0.000 0.476 128 Y N 1.842 122.195 120.300 0.088 0.000 2.457 128 Y HA 0.351 4.899 4.550 -0.003 0.000 0.263 128 Y C 1.821 177.768 175.900 0.078 0.000 1.164 128 Y CA 0.465 58.605 58.100 0.066 0.000 1.274 128 Y CB 0.888 39.367 38.460 0.031 0.000 1.097 128 Y HN 0.466 nan 8.280 nan 0.000 0.523 129 G N 0.666 109.639 108.800 0.288 0.000 2.550 129 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.233 129 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.233 129 G C -0.030 174.913 174.900 0.071 0.000 1.170 129 G CA 0.782 46.011 45.100 0.217 0.000 0.693 129 G HN 0.515 nan 8.290 nan 0.000 0.512 130 D N -2.142 118.085 120.400 -0.289 0.000 2.615 130 D HA 0.556 5.194 4.640 -0.003 0.000 0.267 130 D C 0.530 176.226 176.300 -1.007 0.000 1.236 130 D CA -0.259 53.212 54.000 -0.882 0.000 0.839 130 D CB -0.088 40.488 40.800 -0.374 0.000 1.380 130 D HN 0.258 nan 8.370 nan 0.000 0.433 131 F N 0.951 120.106 119.950 -1.324 0.000 2.095 131 F HA 0.060 4.588 4.527 0.001 0.000 0.298 131 F C 2.219 177.798 175.800 -0.368 0.000 1.104 131 F CA 2.541 60.044 58.000 -0.829 0.000 1.232 131 F CB -0.517 38.113 39.000 -0.617 0.000 0.987 131 F HN 0.529 nan 8.300 nan 0.000 0.475 132 G N 0.440 109.108 108.800 -0.219 0.000 2.469 132 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.220 132 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.220 132 G C 1.733 176.484 174.900 -0.249 0.000 1.136 132 G CA 0.909 45.893 45.100 -0.194 0.000 0.759 132 G HN 0.226 nan 8.290 nan 0.000 0.562 133 K N 0.830 121.092 120.400 -0.230 0.000 2.116 133 K HA 0.201 4.519 4.320 -0.003 0.000 0.203 133 K C 2.832 179.262 176.600 -0.284 0.000 1.052 133 K CA 0.964 57.134 56.287 -0.195 0.000 0.952 133 K CB -0.755 31.689 32.500 -0.093 0.000 0.729 133 K HN 0.255 nan 8.250 nan 0.000 0.446 134 A N 1.711 124.375 122.820 -0.260 0.000 1.940 134 A HA -0.122 4.196 4.320 -0.003 0.000 0.219 134 A C 2.103 179.486 177.584 -0.335 0.000 1.176 134 A CA 1.793 53.700 52.037 -0.215 0.000 0.631 134 A CB -0.770 18.235 19.000 0.010 0.000 0.814 134 A HN 0.157 nan 8.150 nan 0.000 0.446 135 V N -2.960 116.690 119.914 -0.439 0.000 3.623 135 V HA 0.016 4.134 4.120 -0.003 0.000 0.274 135 V C 1.074 177.016 176.094 -0.253 0.000 1.244 135 V CA 1.328 63.406 62.300 -0.370 0.000 1.182 135 V CB -0.951 30.599 31.823 -0.456 0.000 0.925 135 V HN 0.605 nan 8.190 nan 0.000 0.462 136 Q N -0.277 119.357 119.800 -0.276 0.000 2.194 136 Q HA 0.303 4.641 4.340 -0.003 0.000 0.214 136 Q C -0.169 175.679 176.000 -0.253 0.000 0.838 136 Q CA -0.098 55.572 55.803 -0.221 0.000 0.972 136 Q CB 0.737 29.352 28.738 -0.204 0.000 1.131 136 Q HN 0.625 nan 8.270 nan 0.000 0.498 137 Q N 0.409 120.018 119.800 -0.317 0.000 2.377 137 Q HA 0.241 4.579 4.340 -0.003 0.000 0.271 137 Q C -1.980 173.944 176.000 -0.126 0.000 1.077 137 Q CA -2.049 53.570 55.803 -0.306 0.000 0.820 137 Q CB 1.629 29.949 28.738 -0.697 0.000 1.347 137 Q HN -0.075 nan 8.270 nan 0.000 0.444 138 P HA -0.111 nan 4.420 nan 0.000 0.226 138 P C 0.070 177.404 177.300 0.056 0.000 1.153 138 P CA 1.178 64.284 63.100 0.010 0.000 0.777 138 P CB 0.448 32.163 31.700 0.024 0.000 0.794 139 D N -1.404 119.063 120.400 0.110 0.000 2.696 139 D HA 0.144 4.782 4.640 -0.003 0.000 0.269 139 D C 1.454 177.945 176.300 0.318 0.000 1.319 139 D CA -0.518 53.602 54.000 0.200 0.000 0.826 139 D CB -0.840 40.089 40.800 0.216 0.000 1.086 139 D HN 0.003 nan 8.370 nan 0.000 0.481 140 G N 0.157 109.082 108.800 0.208 0.000 2.511 140 G HA2 0.189 4.147 3.960 -0.003 0.000 0.217 140 G HA3 0.189 4.147 3.960 -0.003 0.000 0.217 140 G C 0.609 175.687 174.900 0.296 0.000 1.133 140 G CA 0.267 45.510 45.100 0.239 0.000 0.792 140 G HN 0.289 nan 8.290 nan 0.000 0.539 141 L N -0.476 120.907 121.223 0.266 0.000 2.333 141 L HA 0.775 5.114 4.340 -0.003 0.000 0.263 141 L C -0.701 176.253 176.870 0.141 0.000 1.014 141 L CA -1.203 53.804 54.840 0.280 0.000 0.820 141 L CB 2.511 44.635 42.059 0.109 0.000 1.352 141 L HN -0.013 nan 8.230 nan 0.000 0.421 142 A N 1.622 124.472 122.820 0.049 0.000 2.375 142 A HA 0.766 5.084 4.320 -0.003 0.000 0.295 142 A C -1.251 176.206 177.584 -0.211 0.000 1.066 142 A CA -0.443 51.410 52.037 -0.306 0.000 0.722 142 A CB 1.677 20.241 19.000 -0.727 0.000 1.206 142 A HN 0.331 nan 8.150 nan 0.000 0.435 143 V N 3.164 122.787 119.914 -0.485 0.000 2.448 143 V HA 0.430 4.548 4.120 -0.003 0.000 0.295 143 V C -0.611 175.280 176.094 -0.339 0.000 1.025 143 V CA -0.567 61.440 62.300 -0.488 0.000 0.859 143 V CB 1.463 32.591 31.823 -1.159 0.000 0.988 143 V HN 0.821 nan 8.190 nan 0.000 0.431 144 L N 5.056 126.235 121.223 -0.072 0.000 2.260 144 L HA 0.799 5.137 4.340 -0.003 0.000 0.289 144 L C 0.546 177.469 176.870 0.089 0.000 1.057 144 L CA 0.316 55.149 54.840 -0.010 0.000 0.811 144 L CB 0.796 42.878 42.059 0.038 0.000 1.184 144 L HN 0.715 nan 8.230 nan 0.000 0.429 145 G N 6.394 115.280 108.800 0.143 0.000 2.343 145 G HA2 0.638 4.597 3.960 -0.003 0.000 0.319 145 G HA3 0.638 4.597 3.960 -0.003 0.000 0.319 145 G C -0.914 173.936 174.900 -0.084 0.000 1.126 145 G CA -0.431 44.782 45.100 0.187 0.000 0.889 145 G HN 0.601 nan 8.290 nan 0.000 0.457 146 I N 1.521 122.022 120.570 -0.116 0.000 2.499 146 I HA 0.332 4.500 4.170 -0.003 0.000 0.288 146 I C -0.840 175.169 176.117 -0.180 0.000 1.048 146 I CA -0.681 60.515 61.300 -0.174 0.000 1.062 146 I CB 2.162 40.132 38.000 -0.050 0.000 1.238 146 I HN 0.246 nan 8.210 nan 0.000 0.426 147 F N 5.795 125.719 119.950 -0.043 0.000 2.389 147 F HA 0.445 4.969 4.527 -0.004 0.000 0.337 147 F C -0.096 175.644 175.800 -0.100 0.000 1.112 147 F CA -0.482 57.413 58.000 -0.175 0.000 1.192 147 F CB 0.715 39.264 39.000 -0.751 0.000 1.185 147 F HN 0.133 nan 8.300 nan 0.000 0.552 148 L N 3.078 124.442 121.223 0.235 0.000 2.333 148 L HA 0.445 4.784 4.340 -0.003 0.000 0.280 148 L C -0.385 176.623 176.870 0.230 0.000 1.004 148 L CA -0.710 54.250 54.840 0.201 0.000 0.820 148 L CB 1.726 43.919 42.059 0.223 0.000 1.247 148 L HN 0.593 nan 8.230 nan 0.000 0.416 149 K N 1.978 122.493 120.400 0.191 0.000 2.281 149 K HA 0.820 5.139 4.320 -0.003 0.000 0.242 149 K C -1.146 175.515 176.600 0.102 0.000 0.971 149 K CA -0.930 55.484 56.287 0.213 0.000 0.834 149 K CB 2.050 34.701 32.500 0.252 0.000 1.181 149 K HN 0.159 nan 8.250 nan 0.000 0.435 150 V N 1.659 121.614 119.914 0.069 0.000 2.461 150 V HA 0.506 4.624 4.120 -0.003 0.000 0.275 150 V C 0.551 176.658 176.094 0.021 0.000 1.047 150 V CA 0.665 62.979 62.300 0.022 0.000 0.955 150 V CB 0.380 32.205 31.823 0.004 0.000 0.988 150 V HN 1.119 nan 8.190 nan 0.000 0.471 151 G N 3.566 112.372 108.800 0.010 0.000 2.927 151 G HA2 0.177 4.135 3.960 -0.003 0.000 0.111 151 G HA3 0.177 4.135 3.960 -0.003 0.000 0.111 151 G C -0.275 174.627 174.900 0.003 0.000 1.198 151 G CA -0.122 44.984 45.100 0.011 0.000 1.382 151 G HN 0.546 nan 8.290 nan 0.000 0.663 152 S N 0.935 116.641 115.700 0.009 0.000 2.576 152 S HA 0.604 5.072 4.470 -0.003 0.000 0.276 152 S C 0.681 175.283 174.600 0.004 0.000 1.339 152 S CA 0.225 58.429 58.200 0.006 0.000 1.039 152 S CB 1.272 64.479 63.200 0.011 0.000 0.902 152 S HN 1.194 nan 8.310 nan 0.000 0.516 153 A N 1.995 124.815 122.820 0.001 0.000 2.425 153 A HA 0.421 4.739 4.320 -0.003 0.000 0.242 153 A C 0.171 177.766 177.584 0.017 0.000 1.077 153 A CA -0.168 51.869 52.037 -0.000 0.000 0.781 153 A CB 0.067 19.066 19.000 -0.002 0.000 1.020 153 A HN 0.571 nan 8.150 nan 0.000 0.494 154 K N 2.516 122.933 120.400 0.027 0.000 2.334 154 K HA 0.461 4.779 4.320 -0.003 0.000 0.265 154 K C -2.292 174.349 176.600 0.068 0.000 1.039 154 K CA -2.219 54.099 56.287 0.052 0.000 0.920 154 K CB 1.120 33.664 32.500 0.074 0.000 1.160 154 K HN 0.281 nan 8.250 nan 0.000 0.451 155 P HA -0.130 nan 4.420 nan 0.000 0.216 155 P C 0.900 178.264 177.300 0.106 0.000 1.153 155 P CA 1.228 64.369 63.100 0.068 0.000 0.858 155 P CB 0.256 31.985 31.700 0.047 0.000 0.789 156 G N -0.763 108.105 108.800 0.114 0.000 2.535 156 G HA2 -0.194 3.765 3.960 -0.003 0.000 0.218 156 G HA3 -0.194 3.765 3.960 -0.003 0.000 0.218 156 G C 1.298 176.390 174.900 0.320 0.000 1.122 156 G CA 0.229 45.424 45.100 0.160 0.000 0.769 156 G HN 0.248 nan 8.290 nan 0.000 0.549 157 L N -0.436 120.952 121.223 0.274 0.000 2.477 157 L HA 0.307 4.646 4.340 -0.003 0.000 0.220 157 L C 2.487 179.513 176.870 0.260 0.000 1.106 157 L CA 0.972 56.007 54.840 0.324 0.000 0.851 157 L CB 0.034 42.232 42.059 0.231 0.000 0.994 157 L HN 0.157 nan 8.230 nan 0.000 0.462 158 Q N 0.582 120.499 119.800 0.194 0.000 2.135 158 Q HA -0.288 4.050 4.340 -0.003 0.000 0.204 158 Q C 2.230 178.330 176.000 0.168 0.000 0.981 158 Q CA 2.150 58.036 55.803 0.139 0.000 0.856 158 Q CB -0.239 28.558 28.738 0.099 0.000 0.902 158 Q HN 0.537 nan 8.270 nan 0.000 0.425 159 K N -1.151 119.405 120.400 0.260 0.000 2.152 159 K HA -0.111 4.207 4.320 -0.003 0.000 0.206 159 K C 1.661 178.448 176.600 0.311 0.000 1.048 159 K CA 1.301 57.764 56.287 0.293 0.000 0.933 159 K CB 0.033 32.770 32.500 0.394 0.000 0.721 159 K HN 0.133 nan 8.250 nan 0.000 0.447 160 V N 0.760 120.822 119.914 0.246 0.000 2.323 160 V HA -0.199 3.919 4.120 -0.003 0.000 0.244 160 V C 2.265 178.276 176.094 -0.139 0.000 1.041 160 V CA 1.585 63.881 62.300 -0.006 0.000 1.025 160 V CB 0.039 31.877 31.823 0.025 0.000 0.656 160 V HN 0.395 nan 8.190 nan 0.000 0.451 161 V N -1.598 118.307 119.914 -0.016 0.000 2.490 161 V HA -0.196 3.923 4.120 -0.003 0.000 0.250 161 V C 1.934 177.978 176.094 -0.084 0.000 1.061 161 V CA 2.175 64.443 62.300 -0.053 0.000 1.064 161 V CB -0.902 30.934 31.823 0.022 0.000 0.670 161 V HN 0.446 nan 8.190 nan 0.000 0.461 162 D N 0.957 121.341 120.400 -0.026 0.000 2.348 162 D HA -0.036 4.602 4.640 -0.003 0.000 0.216 162 D C 1.981 178.252 176.300 -0.049 0.000 0.970 162 D CA 1.663 55.651 54.000 -0.021 0.000 0.889 162 D CB 0.390 41.205 40.800 0.025 0.000 0.912 162 D HN 0.678 nan 8.370 nan 0.000 0.524 163 V N -2.274 117.582 119.914 -0.097 0.000 3.660 163 V HA 0.137 4.255 4.120 -0.003 0.000 0.276 163 V C 2.082 178.031 176.094 -0.242 0.000 1.317 163 V CA 0.083 62.304 62.300 -0.131 0.000 1.097 163 V CB -0.527 31.233 31.823 -0.105 0.000 0.863 163 V HN 0.011 nan 8.190 nan 0.000 0.438 164 L N 0.202 121.234 121.223 -0.319 0.000 2.187 164 L HA -0.132 4.206 4.340 -0.003 0.000 0.213 164 L C 2.421 179.151 176.870 -0.234 0.000 1.100 164 L CA 1.874 56.484 54.840 -0.384 0.000 0.765 164 L CB -0.826 40.971 42.059 -0.437 0.000 0.904 164 L HN 0.333 nan 8.230 nan 0.000 0.437 165 D N -0.172 120.132 120.400 -0.159 0.000 2.221 165 D HA -0.146 4.492 4.640 -0.003 0.000 0.204 165 D C 2.301 178.544 176.300 -0.095 0.000 0.982 165 D CA 1.754 55.691 54.000 -0.105 0.000 0.857 165 D CB 0.083 40.839 40.800 -0.074 0.000 0.934 165 D HN 0.424 nan 8.370 nan 0.000 0.475 166 S N 0.408 116.043 115.700 -0.108 0.000 2.527 166 S HA -0.046 4.423 4.470 -0.003 0.000 0.222 166 S C 1.547 176.089 174.600 -0.096 0.000 0.985 166 S CA -0.060 58.088 58.200 -0.087 0.000 0.921 166 S CB -0.383 62.771 63.200 -0.077 0.000 0.772 166 S HN 0.428 nan 8.310 nan 0.000 0.529 167 I N -2.028 118.463 120.570 -0.131 0.000 3.176 167 I HA 0.505 4.674 4.170 -0.003 0.000 0.339 167 I C 1.032 177.089 176.117 -0.100 0.000 1.505 167 I CA -0.770 60.460 61.300 -0.117 0.000 0.969 167 I CB 0.460 38.367 38.000 -0.155 0.000 1.636 167 I HN -0.036 nan 8.210 nan 0.000 0.523 168 K N 1.838 122.190 120.400 -0.080 0.000 2.063 168 K HA -0.072 4.247 4.320 -0.003 0.000 0.208 168 K C 0.855 177.439 176.600 -0.028 0.000 1.048 168 K CA 1.940 58.192 56.287 -0.058 0.000 0.928 168 K CB 0.042 32.514 32.500 -0.045 0.000 0.713 168 K HN 0.695 nan 8.250 nan 0.000 0.442 169 T N -1.277 113.265 114.554 -0.020 0.000 2.945 169 T HA 0.226 4.574 4.350 -0.003 0.000 0.286 169 T C -0.505 174.197 174.700 0.004 0.000 1.025 169 T CA -1.088 61.012 62.100 -0.000 0.000 1.039 169 T CB 1.773 70.641 68.868 0.001 0.000 1.068 169 T HN 0.110 nan 8.240 nan 0.000 0.497 170 K N 0.263 120.675 120.400 0.020 0.000 2.511 170 K HA 0.301 4.620 4.320 -0.003 0.000 0.280 170 K C 1.391 177.988 176.600 -0.004 0.000 1.008 170 K CA 1.242 57.538 56.287 0.015 0.000 1.050 170 K CB -0.630 31.881 32.500 0.020 0.000 0.889 170 K HN 1.098 nan 8.250 nan 0.000 0.484 171 G N 3.111 111.904 108.800 -0.012 0.000 2.254 171 G HA2 -0.197 3.762 3.960 -0.003 0.000 0.225 171 G HA3 -0.197 3.762 3.960 -0.003 0.000 0.225 171 G C -0.285 174.601 174.900 -0.024 0.000 1.003 171 G CA -0.247 44.841 45.100 -0.020 0.000 0.622 171 G HN 0.545 nan 8.290 nan 0.000 0.507 172 K N 1.591 121.975 120.400 -0.025 0.000 2.326 172 K HA 0.576 4.894 4.320 -0.003 0.000 0.275 172 K C 0.495 177.067 176.600 -0.046 0.000 1.018 172 K CA 0.721 56.987 56.287 -0.035 0.000 0.962 172 K CB 1.390 33.866 32.500 -0.041 0.000 0.953 172 K HN 0.895 nan 8.250 nan 0.000 0.475 173 S N -0.340 115.330 115.700 -0.049 0.000 2.588 173 S HA 0.858 5.326 4.470 -0.003 0.000 0.275 173 S C -1.289 173.277 174.600 -0.056 0.000 1.130 173 S CA -0.941 57.223 58.200 -0.059 0.000 0.855 173 S CB 2.209 65.380 63.200 -0.048 0.000 1.116 173 S HN 0.626 nan 8.310 nan 0.000 0.472 174 A N 1.081 123.864 122.820 -0.062 0.000 2.574 174 A HA 0.678 4.996 4.320 -0.003 0.000 0.297 174 A C -1.308 176.277 177.584 0.001 0.000 1.062 174 A CA -0.824 51.192 52.037 -0.035 0.000 0.686 174 A CB 0.972 19.945 19.000 -0.045 0.000 1.285 174 A HN 0.810 nan 8.150 nan 0.000 0.403 175 D N 0.388 120.801 120.400 0.022 0.000 2.488 175 D HA 0.280 4.919 4.640 -0.003 0.000 0.238 175 D C -1.191 175.192 176.300 0.138 0.000 1.138 175 D CA 1.485 55.511 54.000 0.044 0.000 0.873 175 D CB 0.603 41.414 40.800 0.019 0.000 1.183 175 D HN 0.346 nan 8.370 nan 0.000 0.458 176 F N 1.933 121.826 119.950 -0.095 0.000 2.971 176 F HA 0.087 4.620 4.527 0.009 0.000 0.373 176 F C -0.182 175.567 175.800 -0.085 0.000 1.288 176 F CA -0.559 57.382 58.000 -0.100 0.000 1.204 176 F CB 0.563 39.466 39.000 -0.162 0.000 1.852 176 F HN 0.106 nan 8.300 nan 0.000 0.624 177 T N -0.635 113.791 114.554 -0.213 0.000 2.927 177 T HA 0.383 4.732 4.350 -0.003 0.000 0.281 177 T C 0.314 174.880 174.700 -0.224 0.000 0.998 177 T CA -0.357 61.633 62.100 -0.183 0.000 1.019 177 T CB 1.315 70.127 68.868 -0.093 0.000 1.061 177 T HN 0.491 nan 8.240 nan 0.000 0.518 178 N N -1.054 117.574 118.700 -0.121 0.000 2.735 178 N HA -0.179 4.559 4.740 -0.003 0.000 0.248 178 N C -1.125 174.340 175.510 -0.075 0.000 1.083 178 N CA 0.515 53.518 53.050 -0.079 0.000 0.703 178 N CB -1.730 36.713 38.487 -0.074 0.000 1.005 178 N HN 0.633 nan 8.380 nan 0.000 0.550 179 F N 1.303 121.129 119.950 -0.206 0.000 2.410 179 F HA 0.365 4.895 4.527 0.006 0.000 0.349 179 F C 0.120 175.991 175.800 0.119 0.000 1.117 179 F CA -1.208 56.728 58.000 -0.108 0.000 1.104 179 F CB 0.850 39.767 39.000 -0.140 0.000 1.122 179 F HN -0.040 nan 8.300 nan 0.000 0.483 180 D N 8.517 128.476 120.400 -0.734 0.000 2.359 180 D HA 0.247 4.886 4.640 -0.003 0.000 0.230 180 D C -1.751 174.198 176.300 -0.585 0.000 1.118 180 D CA -2.190 51.553 54.000 -0.428 0.000 0.844 180 D CB 1.803 42.443 40.800 -0.266 0.000 1.059 180 D HN 0.330 nan 8.370 nan 0.000 0.493 181 P HA -0.040 nan 4.420 nan 0.000 0.230 181 P C 0.987 178.304 177.300 0.028 0.000 1.158 181 P CA 0.269 63.359 63.100 -0.017 0.000 0.769 181 P CB 0.458 32.123 31.700 -0.059 0.000 0.807 182 R N -0.133 120.395 120.500 0.046 0.000 2.241 182 R HA -0.002 4.336 4.340 -0.003 0.000 0.224 182 R C 2.390 178.701 176.300 0.018 0.000 1.101 182 R CA 1.186 57.336 56.100 0.082 0.000 0.995 182 R CB -0.885 29.449 30.300 0.057 0.000 0.870 182 R HN 0.238 nan 8.270 nan 0.000 0.463 183 G N 0.173 108.953 108.800 -0.034 0.000 2.848 183 G HA2 -0.075 3.884 3.960 -0.003 0.000 0.208 183 G HA3 -0.075 3.884 3.960 -0.003 0.000 0.208 183 G C 1.105 176.040 174.900 0.058 0.000 1.152 183 G CA 0.069 45.167 45.100 -0.003 0.000 0.789 183 G HN 0.176 nan 8.290 nan 0.000 0.531 184 L N 0.024 121.287 121.223 0.066 0.000 2.693 184 L HA 0.399 4.738 4.340 -0.003 0.000 0.235 184 L C 0.308 177.209 176.870 0.050 0.000 1.127 184 L CA -0.172 54.719 54.840 0.084 0.000 0.914 184 L CB 0.187 42.281 42.059 0.057 0.000 1.193 184 L HN 0.048 nan 8.230 nan 0.000 0.502 185 L N 1.724 122.970 121.223 0.038 0.000 2.334 185 L HA 0.394 4.733 4.340 -0.003 0.000 0.277 185 L C -1.849 175.025 176.870 0.006 0.000 1.075 185 L CA -1.788 53.062 54.840 0.017 0.000 0.804 185 L CB 0.707 42.768 42.059 0.004 0.000 1.174 185 L HN -0.137 nan 8.230 nan 0.000 0.438 186 P HA 0.146 nan 4.420 nan 0.000 0.277 186 P C 0.057 177.341 177.300 -0.026 0.000 1.271 186 P CA -0.459 62.635 63.100 -0.010 0.000 0.795 186 P CB 1.144 32.834 31.700 -0.016 0.000 1.101 187 E N -0.485 119.697 120.200 -0.030 0.000 2.031 187 E HA -0.088 4.260 4.350 -0.003 0.000 0.193 187 E C 0.887 177.454 176.600 -0.055 0.000 0.994 187 E CA 1.147 57.524 56.400 -0.038 0.000 0.800 187 E CB -0.174 29.504 29.700 -0.037 0.000 0.752 187 E HN 0.359 nan 8.360 nan 0.000 0.447 188 S N -0.509 115.147 115.700 -0.073 0.000 2.616 188 S HA 0.259 4.727 4.470 -0.003 0.000 0.277 188 S C 0.348 174.893 174.600 -0.093 0.000 1.234 188 S CA -0.566 57.575 58.200 -0.099 0.000 1.028 188 S CB 0.718 63.828 63.200 -0.151 0.000 0.988 188 S HN 0.164 nan 8.310 nan 0.000 0.522 189 L N 2.485 123.661 121.223 -0.078 0.000 2.910 189 L HA 0.318 4.657 4.340 -0.003 0.000 0.252 189 L C -0.229 176.660 176.870 0.031 0.000 1.195 189 L CA -0.292 54.530 54.840 -0.029 0.000 1.003 189 L CB 0.089 42.135 42.059 -0.021 0.000 1.328 189 L HN 0.538 nan 8.230 nan 0.000 0.540 190 D N 1.220 121.542 120.400 -0.131 0.000 2.443 190 D HA 0.198 4.836 4.640 -0.003 0.000 0.239 190 D C -0.447 175.749 176.300 -0.174 0.000 1.136 190 D CA 0.811 54.654 54.000 -0.263 0.000 0.879 190 D CB 0.701 41.066 40.800 -0.726 0.000 1.195 190 D HN 0.121 nan 8.370 nan 0.000 0.443 191 Y N -1.601 118.634 120.300 -0.108 0.000 2.670 191 Y HA 0.612 5.161 4.550 -0.002 0.000 0.334 191 Y C -1.552 174.349 175.900 0.003 0.000 1.185 191 Y CA -1.449 56.601 58.100 -0.083 0.000 1.053 191 Y CB 1.047 39.504 38.460 -0.006 0.000 1.298 191 Y HN 0.232 nan 8.280 nan 0.000 0.459 192 W N 0.803 122.370 121.300 0.446 0.000 2.689 192 W HA 0.642 5.300 4.660 -0.004 0.000 0.340 192 W C -0.759 176.021 176.519 0.436 0.000 1.060 192 W CA -0.741 56.799 57.345 0.325 0.000 1.218 192 W CB 2.336 31.951 29.460 0.257 0.000 1.410 192 W HN 0.733 nan 8.180 nan 0.000 0.528 193 T N 2.356 117.276 114.554 0.609 0.000 2.916 193 T HA 0.685 5.034 4.350 -0.003 0.000 0.305 193 T C -1.721 173.259 174.700 0.465 0.000 1.119 193 T CA -0.203 62.183 62.100 0.476 0.000 1.008 193 T CB 1.489 70.577 68.868 0.367 0.000 1.129 193 T HN 0.334 nan 8.240 nan 0.000 0.480 194 Y N 1.592 122.038 120.300 0.243 0.000 2.641 194 Y HA 0.744 5.291 4.550 -0.004 0.000 0.333 194 Y C -3.305 172.736 175.900 0.235 0.000 1.174 194 Y CA -2.432 55.788 58.100 0.199 0.000 1.057 194 Y CB 0.610 39.169 38.460 0.165 0.000 1.322 194 Y HN 0.415 nan 8.280 nan 0.000 0.457 195 P HA 0.508 nan 4.420 nan 0.000 0.287 195 P C -0.476 176.884 177.300 0.100 0.000 1.281 195 P CA 0.419 63.548 63.100 0.049 0.000 0.781 195 P CB 1.864 33.632 31.700 0.112 0.000 0.903 196 G N 1.924 110.785 108.800 0.102 0.000 3.003 196 G HA2 0.658 4.616 3.960 -0.003 0.000 0.243 196 G HA3 0.658 4.616 3.960 -0.003 0.000 0.243 196 G C -0.937 174.140 174.900 0.294 0.000 1.176 196 G CA -0.383 44.887 45.100 0.284 0.000 0.812 196 G HN 0.638 nan 8.290 nan 0.000 0.584 197 S N -1.569 114.385 115.700 0.424 0.000 2.732 197 S HA 0.733 5.201 4.470 -0.003 0.000 0.293 197 S C -0.598 174.246 174.600 0.406 0.000 1.159 197 S CA -0.765 57.614 58.200 0.299 0.000 0.847 197 S CB 1.050 64.367 63.200 0.195 0.000 1.169 197 S HN 0.591 nan 8.310 nan 0.000 0.501 198 L N 1.360 122.721 121.223 0.230 0.000 2.452 198 L HA 0.306 4.644 4.340 -0.003 0.000 0.267 198 L C 1.667 178.691 176.870 0.256 0.000 1.188 198 L CA 0.009 54.996 54.840 0.245 0.000 0.821 198 L CB 0.927 43.053 42.059 0.112 0.000 1.102 198 L HN 1.100 nan 8.230 nan 0.000 0.470 199 T N -3.655 111.098 114.554 0.331 0.000 3.086 199 T HA 0.080 4.428 4.350 -0.003 0.000 0.250 199 T C 0.469 175.316 174.700 0.245 0.000 1.074 199 T CA 0.068 62.342 62.100 0.291 0.000 0.988 199 T CB -0.331 68.718 68.868 0.301 0.000 0.988 199 T HN 0.720 nan 8.240 nan 0.000 0.530 200 T N -1.102 113.458 114.554 0.010 0.000 2.906 200 T HA 0.640 4.988 4.350 -0.003 0.000 0.295 200 T C -3.402 170.783 174.700 -0.857 0.000 1.061 200 T CA -2.430 59.377 62.100 -0.487 0.000 1.000 200 T CB 1.798 70.503 68.868 -0.271 0.000 1.103 200 T HN -0.239 nan 8.240 nan 0.000 0.486 201 P HA 0.133 nan 4.420 nan 0.000 0.266 201 P C -1.559 175.158 177.300 -0.972 0.000 1.193 201 P CA -1.053 61.016 63.100 -1.718 0.000 0.770 201 P CB 0.090 30.070 31.700 -2.867 0.000 0.836 202 P HA 0.017 nan 4.420 nan 0.000 0.247 202 P C 0.198 177.266 177.300 -0.388 0.000 1.225 202 P CA 0.378 63.115 63.100 -0.605 0.000 0.768 202 P CB -0.134 31.450 31.700 -0.193 0.000 1.020 203 L N -2.606 118.405 121.223 -0.355 0.000 3.839 203 L HA -0.206 4.132 4.340 -0.003 0.000 0.416 203 L C 0.420 177.271 176.870 -0.032 0.000 1.195 203 L CA 0.050 54.805 54.840 -0.141 0.000 0.946 203 L CB -2.242 39.755 42.059 -0.105 0.000 1.891 203 L HN 0.095 nan 8.230 nan 0.000 0.963 204 L N 0.734 121.933 121.223 -0.040 0.000 2.490 204 L HA 0.018 4.357 4.340 -0.003 0.000 0.274 204 L C 1.169 178.053 176.870 0.023 0.000 1.201 204 L CA 0.456 55.287 54.840 -0.014 0.000 0.869 204 L CB 0.165 42.195 42.059 -0.048 0.000 1.123 204 L HN 0.178 nan 8.230 nan 0.000 0.484 205 E N 2.862 123.079 120.200 0.029 0.000 2.069 205 E HA 0.169 4.517 4.350 -0.003 0.000 0.254 205 E C -0.316 176.299 176.600 0.026 0.000 1.088 205 E CA -0.260 56.172 56.400 0.053 0.000 1.017 205 E CB 0.223 29.961 29.700 0.063 0.000 1.226 205 E HN 0.639 nan 8.360 nan 0.000 0.458 206 C N 0.834 120.141 119.300 0.012 0.000 3.626 206 C HA 0.231 4.690 4.460 -0.003 0.000 0.276 206 C C 0.465 175.452 174.990 -0.006 0.000 1.694 206 C CA -0.609 58.405 59.018 -0.006 0.000 1.785 206 C CB -0.648 27.061 27.740 -0.051 0.000 3.152 206 C HN 0.282 nan 8.230 nan 0.000 0.571 207 V N 1.785 121.684 119.914 -0.026 0.000 2.394 207 V HA 0.428 4.546 4.120 -0.003 0.000 0.282 207 V C 0.175 176.159 176.094 -0.184 0.000 1.031 207 V CA 0.444 62.652 62.300 -0.154 0.000 0.881 207 V CB 1.615 33.249 31.823 -0.315 0.000 0.982 207 V HN 0.393 nan 8.190 nan 0.000 0.451 208 T N 4.870 119.278 114.554 -0.243 0.000 2.738 208 T HA 0.310 4.658 4.350 -0.003 0.000 0.298 208 T C -0.538 173.952 174.700 -0.351 0.000 0.962 208 T CA -0.066 61.902 62.100 -0.220 0.000 0.972 208 T CB 0.084 68.830 68.868 -0.203 0.000 0.928 208 T HN 0.571 nan 8.240 nan 0.000 0.474 209 W N 3.728 124.826 121.300 -0.337 0.000 2.315 209 W HA 0.564 5.220 4.660 -0.007 0.000 0.316 209 W C 0.005 176.416 176.519 -0.179 0.000 1.211 209 W CA -0.724 56.436 57.345 -0.308 0.000 1.201 209 W CB 0.548 29.696 29.460 -0.521 0.000 1.184 209 W HN 0.450 nan 8.180 nan 0.000 0.544 210 I N 4.568 125.185 120.570 0.078 0.000 2.466 210 I HA 0.197 4.365 4.170 -0.003 0.000 0.279 210 I C -0.835 175.361 176.117 0.131 0.000 1.033 210 I CA -0.833 60.478 61.300 0.019 0.000 1.123 210 I CB 0.893 38.729 38.000 -0.274 0.000 1.237 210 I HN -0.085 nan 8.210 nan 0.000 0.460 211 V N 6.983 127.056 119.914 0.265 0.000 2.347 211 V HA 0.367 4.486 4.120 -0.003 0.000 0.280 211 V C 0.372 176.625 176.094 0.266 0.000 1.021 211 V CA -0.599 61.819 62.300 0.196 0.000 0.847 211 V CB 1.575 33.499 31.823 0.168 0.000 0.990 211 V HN 0.491 nan 8.190 nan 0.000 0.444 212 L N 5.280 126.555 121.223 0.087 0.000 2.416 212 L HA 0.240 4.578 4.340 -0.003 0.000 0.272 212 L C 1.689 178.610 176.870 0.084 0.000 1.161 212 L CA -0.222 54.648 54.840 0.050 0.000 0.845 212 L CB 0.643 42.693 42.059 -0.015 0.000 1.119 212 L HN 0.794 nan 8.230 nan 0.000 0.464 213 K N 1.858 122.164 120.400 -0.158 0.000 2.155 213 K HA -0.052 4.266 4.320 -0.003 0.000 0.203 213 K C 0.650 177.256 176.600 0.010 0.000 1.052 213 K CA 0.752 56.911 56.287 -0.214 0.000 0.948 213 K CB 0.165 32.171 32.500 -0.825 0.000 0.728 213 K HN 0.571 nan 8.250 nan 0.000 0.448 214 E N 3.118 123.279 120.200 -0.065 0.000 2.194 214 E HA 0.180 4.528 4.350 -0.003 0.000 0.284 214 E C -2.221 174.397 176.600 0.029 0.000 1.035 214 E CA -2.869 53.519 56.400 -0.021 0.000 0.836 214 E CB 0.899 30.556 29.700 -0.071 0.000 1.070 214 E HN 0.163 nan 8.360 nan 0.000 0.401 215 P HA 0.203 nan 4.420 nan 0.000 0.278 215 P C -0.266 177.058 177.300 0.040 0.000 1.258 215 P CA -0.370 62.744 63.100 0.024 0.000 0.811 215 P CB 0.948 32.598 31.700 -0.084 0.000 1.063 216 I N -2.463 118.141 120.570 0.057 0.000 2.607 216 I HA 0.536 4.704 4.170 -0.003 0.000 0.305 216 I C -0.259 175.902 176.117 0.074 0.000 0.995 216 I CA -0.769 60.568 61.300 0.062 0.000 1.148 216 I CB 1.757 39.802 38.000 0.075 0.000 1.323 216 I HN 0.060 nan 8.210 nan 0.000 0.461 217 S N 3.680 119.416 115.700 0.060 0.000 2.525 217 S HA 0.702 5.170 4.470 -0.003 0.000 0.290 217 S C -0.202 174.420 174.600 0.037 0.000 1.152 217 S CA -0.662 57.570 58.200 0.053 0.000 1.072 217 S CB 1.743 64.968 63.200 0.042 0.000 1.027 217 S HN 0.662 nan 8.310 nan 0.000 0.500 218 V N 0.258 120.181 119.914 0.014 0.000 3.040 218 V HA 0.888 5.006 4.120 -0.003 0.000 0.312 218 V C 0.008 176.074 176.094 -0.047 0.000 1.115 218 V CA -1.129 61.155 62.300 -0.027 0.000 0.998 218 V CB 1.596 33.369 31.823 -0.084 0.000 1.042 218 V HN 0.860 nan 8.190 nan 0.000 0.433 219 S N 0.869 116.530 115.700 -0.064 0.000 2.652 219 S HA 0.338 4.806 4.470 -0.003 0.000 0.270 219 S C 1.324 175.869 174.600 -0.091 0.000 1.243 219 S CA 0.377 58.541 58.200 -0.059 0.000 0.999 219 S CB 1.286 64.459 63.200 -0.046 0.000 0.973 219 S HN 1.403 nan 8.310 nan 0.000 0.544 220 S N 0.612 116.272 115.700 -0.066 0.000 2.383 220 S HA -0.152 4.317 4.470 -0.003 0.000 0.229 220 S C 1.563 176.107 174.600 -0.093 0.000 1.030 220 S CA 1.760 59.917 58.200 -0.071 0.000 1.002 220 S CB -0.843 62.333 63.200 -0.041 0.000 0.829 220 S HN 0.786 nan 8.310 nan 0.000 0.467 221 E N 1.180 121.332 120.200 -0.079 0.000 2.110 221 E HA -0.114 4.234 4.350 -0.003 0.000 0.193 221 E C 2.341 178.868 176.600 -0.122 0.000 0.988 221 E CA 1.288 57.640 56.400 -0.079 0.000 0.804 221 E CB -0.270 29.398 29.700 -0.053 0.000 0.745 221 E HN 0.645 nan 8.360 nan 0.000 0.458 222 Q N -0.079 119.626 119.800 -0.159 0.000 2.046 222 Q HA -0.110 4.229 4.340 -0.003 0.000 0.200 222 Q C 2.383 178.101 176.000 -0.470 0.000 0.975 222 Q CA 1.816 57.475 55.803 -0.240 0.000 0.836 222 Q CB -0.184 28.422 28.738 -0.220 0.000 0.896 222 Q HN 0.401 nan 8.270 nan 0.000 0.428 223 V N -1.453 118.153 119.914 -0.513 0.000 2.515 223 V HA -0.181 3.937 4.120 -0.003 0.000 0.250 223 V C 2.077 177.935 176.094 -0.394 0.000 1.058 223 V CA 1.063 62.948 62.300 -0.691 0.000 1.064 223 V CB -0.661 30.917 31.823 -0.410 0.000 0.675 223 V HN 0.261 nan 8.190 nan 0.000 0.461 224 L N 0.343 121.437 121.223 -0.214 0.000 2.131 224 L HA -0.112 4.227 4.340 -0.003 0.000 0.210 224 L C 2.664 179.485 176.870 -0.081 0.000 1.092 224 L CA 2.067 56.846 54.840 -0.102 0.000 0.759 224 L CB -1.106 40.914 42.059 -0.066 0.000 0.903 224 L HN 0.463 nan 8.230 nan 0.000 0.435 225 K N -1.409 118.931 120.400 -0.100 0.000 2.211 225 K HA -0.150 4.168 4.320 -0.003 0.000 0.203 225 K C 2.000 178.599 176.600 -0.002 0.000 1.050 225 K CA 0.817 57.077 56.287 -0.045 0.000 0.945 225 K CB -0.102 32.373 32.500 -0.042 0.000 0.732 225 K HN 0.084 nan 8.250 nan 0.000 0.451 226 F N 1.547 121.250 119.950 -0.412 0.000 2.134 226 F HA -0.095 4.438 4.527 0.010 0.000 0.299 226 F C 1.922 177.494 175.800 -0.381 0.000 1.097 226 F CA 1.135 58.713 58.000 -0.703 0.000 1.264 226 F CB -0.485 37.687 39.000 -1.381 0.000 1.001 226 F HN -0.077 nan 8.300 nan 0.000 0.479 227 R N 0.147 120.666 120.500 0.031 0.000 2.339 227 R HA -0.056 4.283 4.340 -0.003 0.000 0.199 227 R C 1.501 177.872 176.300 0.118 0.000 1.018 227 R CA 0.472 56.693 56.100 0.201 0.000 1.036 227 R CB -0.214 30.186 30.300 0.166 0.000 0.899 227 R HN 0.274 nan 8.270 nan 0.000 0.473 228 K N 0.223 120.652 120.400 0.049 0.000 2.393 228 K HA 0.135 4.453 4.320 -0.003 0.000 0.193 228 K C 0.300 176.905 176.600 0.008 0.000 1.026 228 K CA 0.045 56.343 56.287 0.019 0.000 1.064 228 K CB 0.359 32.852 32.500 -0.011 0.000 0.833 228 K HN 0.072 nan 8.250 nan 0.000 0.521 229 L N 1.237 122.476 121.223 0.027 0.000 2.472 229 L HA 0.075 4.413 4.340 -0.003 0.000 0.260 229 L C 0.124 176.981 176.870 -0.021 0.000 1.209 229 L CA -0.096 54.751 54.840 0.011 0.000 0.817 229 L CB 0.372 42.479 42.059 0.081 0.000 1.106 229 L HN 0.116 nan 8.230 nan 0.000 0.479 230 N N -0.487 118.194 118.700 -0.031 0.000 2.319 230 N HA 0.283 5.021 4.740 -0.003 0.000 0.305 230 N C -0.097 175.402 175.510 -0.017 0.000 1.103 230 N CA -0.721 52.309 53.050 -0.032 0.000 0.815 230 N CB 1.736 40.235 38.487 0.021 0.000 1.288 230 N HN 0.364 nan 8.380 nan 0.000 0.493 231 F N 0.528 120.509 119.950 0.052 0.000 2.335 231 F HA -0.001 4.505 4.527 -0.036 0.000 0.296 231 F C 1.567 177.365 175.800 -0.004 0.000 1.091 231 F CA 0.245 58.260 58.000 0.025 0.000 1.399 231 F CB -0.196 38.820 39.000 0.026 0.000 1.067 231 F HN 0.492 nan 8.300 nan 0.000 0.520 232 N N 0.493 119.312 118.700 0.198 0.000 2.424 232 N HA 0.289 5.027 4.740 -0.003 0.000 0.257 232 N C 0.409 175.954 175.510 0.058 0.000 1.250 232 N CA 0.508 53.617 53.050 0.098 0.000 0.946 232 N CB 1.089 39.624 38.487 0.080 0.000 1.175 232 N HN 0.147 nan 8.380 nan 0.000 0.477 233 G N -0.621 108.197 108.800 0.031 0.000 3.122 233 G HA2 0.366 4.325 3.960 -0.003 0.000 0.180 233 G HA3 0.366 4.325 3.960 -0.003 0.000 0.180 233 G C -0.357 174.549 174.900 0.010 0.000 1.279 233 G CA -0.511 44.598 45.100 0.015 0.000 0.987 233 G HN 0.714 nan 8.290 nan 0.000 0.589 234 E N -1.153 119.048 120.200 0.002 0.000 3.621 234 E HA -0.285 4.063 4.350 -0.003 0.000 0.387 234 E C 1.012 177.615 176.600 0.004 0.000 1.599 234 E CA 1.354 57.754 56.400 0.001 0.000 1.861 234 E CB -1.047 28.653 29.700 0.000 0.000 1.692 234 E HN 0.799 nan 8.360 nan 0.000 0.421 235 G N 1.085 109.888 108.800 0.005 0.000 4.873 235 G HA2 0.340 4.298 3.960 -0.003 0.000 0.314 235 G HA3 0.340 4.298 3.960 -0.003 0.000 0.314 235 G C -0.668 174.238 174.900 0.010 0.000 1.426 235 G CA -0.299 44.805 45.100 0.007 0.000 1.136 235 G HN 0.176 nan 8.290 nan 0.000 0.589 236 E N 0.594 120.803 120.200 0.014 0.000 2.254 236 E HA 0.346 4.694 4.350 -0.003 0.000 0.258 236 E C -2.367 174.247 176.600 0.025 0.000 1.033 236 E CA -1.999 54.412 56.400 0.018 0.000 0.893 236 E CB 1.057 30.767 29.700 0.018 0.000 1.204 236 E HN 0.026 nan 8.360 nan 0.000 0.425 237 P HA -0.085 nan 4.420 nan 0.000 0.261 237 P C -0.797 176.531 177.300 0.047 0.000 1.183 237 P CA 0.474 63.595 63.100 0.034 0.000 0.761 237 P CB 0.257 31.977 31.700 0.034 0.000 0.785 238 E N 3.055 123.282 120.200 0.045 0.000 2.417 238 E HA -0.039 4.310 4.350 -0.003 0.000 0.261 238 E C -0.364 176.282 176.600 0.077 0.000 1.000 238 E CA 0.023 56.456 56.400 0.054 0.000 0.919 238 E CB 0.284 30.009 29.700 0.041 0.000 0.955 238 E HN 0.355 nan 8.360 nan 0.000 0.455 239 E N 5.815 126.079 120.200 0.106 0.000 2.279 239 E HA 0.186 4.534 4.350 -0.003 0.000 0.252 239 E C -0.759 175.930 176.600 0.148 0.000 0.894 239 E CA -0.607 55.892 56.400 0.164 0.000 0.785 239 E CB 0.722 30.561 29.700 0.232 0.000 1.237 239 E HN 0.577 nan 8.360 nan 0.000 0.418 240 L N 4.242 125.522 121.223 0.095 0.000 2.525 240 L HA 0.086 4.424 4.340 -0.003 0.000 0.278 240 L C 0.877 177.635 176.870 -0.186 0.000 1.218 240 L CA 0.498 55.344 54.840 0.009 0.000 0.878 240 L CB 0.338 42.432 42.059 0.057 0.000 1.127 240 L HN 0.611 nan 8.230 nan 0.000 0.492 241 M N 6.146 125.499 119.600 -0.411 0.000 2.557 241 M HA 0.331 4.809 4.480 -0.003 0.000 0.328 241 M C -0.779 175.330 176.300 -0.319 0.000 1.423 241 M CA -0.330 54.363 55.300 -1.011 0.000 1.418 241 M CB -0.104 32.112 32.600 -0.640 0.000 1.381 241 M HN 0.452 nan 8.290 nan 0.000 0.467 242 V N 0.897 120.659 119.914 -0.254 0.000 3.114 242 V HA 0.564 4.682 4.120 -0.003 0.000 0.308 242 V C -0.409 175.678 176.094 -0.011 0.000 1.168 242 V CA -0.968 61.325 62.300 -0.012 0.000 1.015 242 V CB 1.933 33.864 31.823 0.180 0.000 1.050 242 V HN 0.740 nan 8.190 nan 0.000 0.433 243 D N 2.304 122.726 120.400 0.037 0.000 2.689 243 D HA -0.151 4.487 4.640 -0.003 0.000 0.237 243 D C 0.216 176.319 176.300 -0.328 0.000 1.148 243 D CA 1.355 55.410 54.000 0.092 0.000 0.656 243 D CB -0.862 39.988 40.800 0.084 0.000 1.050 243 D HN 1.062 nan 8.370 nan 0.000 0.426 244 N N 0.359 118.793 118.700 -0.443 0.000 2.994 244 N HA 0.069 4.807 4.740 -0.003 0.000 0.306 244 N C -0.048 175.184 175.510 -0.462 0.000 1.348 244 N CA -0.572 51.826 53.050 -1.087 0.000 1.109 244 N CB -0.391 37.604 38.487 -0.819 0.000 1.415 244 N HN 0.437 nan 8.380 nan 0.000 0.529 245 W N -0.510 120.667 121.300 -0.205 0.000 2.781 245 W HA 0.561 5.218 4.660 -0.004 0.000 0.345 245 W C -0.500 176.144 176.519 0.208 0.000 1.085 245 W CA -1.089 56.306 57.345 0.083 0.000 1.198 245 W CB 0.770 30.266 29.460 0.060 0.000 1.423 245 W HN -0.131 nan 8.180 nan 0.000 0.532 246 R N 2.548 123.287 120.500 0.398 0.000 2.368 246 R HA 0.464 4.802 4.340 -0.003 0.000 0.302 246 R C -2.338 174.114 176.300 0.254 0.000 1.002 246 R CA -1.516 54.694 56.100 0.183 0.000 0.929 246 R CB 1.414 31.827 30.300 0.189 0.000 1.073 246 R HN 0.090 nan 8.270 nan 0.000 0.464 247 P HA 0.042 nan 4.420 nan 0.000 0.272 247 P C -1.125 176.222 177.300 0.078 0.000 1.230 247 P CA -0.129 63.086 63.100 0.193 0.000 0.788 247 P CB 0.743 32.477 31.700 0.056 0.000 0.949 248 A N 2.353 125.207 122.820 0.055 0.000 2.531 248 A HA 0.142 4.460 4.320 -0.003 0.000 0.236 248 A C 0.196 177.760 177.584 -0.034 0.000 1.062 248 A CA 0.250 52.271 52.037 -0.027 0.000 0.760 248 A CB -0.330 18.646 19.000 -0.040 0.000 0.995 248 A HN 0.410 nan 8.150 nan 0.000 0.501 249 Q N 0.806 120.575 119.800 -0.051 0.000 2.241 249 Q HA 0.476 4.815 4.340 -0.003 0.000 0.262 249 Q C -2.523 173.454 176.000 -0.039 0.000 1.014 249 Q CA -2.091 53.692 55.803 -0.032 0.000 0.885 249 Q CB 0.206 28.939 28.738 -0.007 0.000 1.311 249 Q HN 0.478 nan 8.270 nan 0.000 0.461 250 P HA -0.019 nan 4.420 nan 0.000 0.264 250 P C 0.490 177.777 177.300 -0.022 0.000 1.193 250 P CA -0.080 63.005 63.100 -0.025 0.000 0.763 250 P CB 0.482 32.173 31.700 -0.015 0.000 0.810 251 L N 3.442 124.642 121.223 -0.039 0.000 2.156 251 L HA -0.093 4.246 4.340 -0.003 0.000 0.208 251 L C 0.943 177.814 176.870 0.002 0.000 1.095 251 L CA 1.608 56.424 54.840 -0.040 0.000 0.770 251 L CB -0.620 41.398 42.059 -0.068 0.000 0.914 251 L HN 0.325 nan 8.230 nan 0.000 0.439 252 K N -0.715 119.686 120.400 0.002 0.000 1.898 252 K HA -0.313 4.006 4.320 -0.003 0.000 0.256 252 K C 0.302 176.914 176.600 0.020 0.000 1.652 252 K CA 1.692 57.988 56.287 0.015 0.000 0.589 252 K CB -1.691 30.826 32.500 0.029 0.000 0.785 252 K HN 0.294 nan 8.250 nan 0.000 0.824 253 N N 2.520 121.239 118.700 0.032 0.000 3.254 253 N HA 0.123 4.861 4.740 -0.003 0.000 0.308 253 N C -0.501 175.040 175.510 0.051 0.000 1.281 253 N CA 0.226 53.297 53.050 0.035 0.000 1.212 253 N CB 0.103 38.611 38.487 0.034 0.000 1.478 253 N HN 0.150 nan 8.380 nan 0.000 0.548 254 R N 0.124 120.655 120.500 0.052 0.000 2.725 254 R HA 0.388 4.726 4.340 -0.003 0.000 0.277 254 R C -0.892 175.444 176.300 0.059 0.000 0.987 254 R CA -0.792 55.355 56.100 0.078 0.000 0.901 254 R CB 2.215 32.588 30.300 0.121 0.000 1.207 254 R HN 0.234 nan 8.270 nan 0.000 0.463 255 Q N 2.672 122.522 119.800 0.082 0.000 2.353 255 Q HA 0.441 4.780 4.340 -0.003 0.000 0.268 255 Q C -1.146 174.917 176.000 0.105 0.000 1.045 255 Q CA -0.648 55.195 55.803 0.066 0.000 0.811 255 Q CB 1.647 30.420 28.738 0.058 0.000 1.305 255 Q HN 0.549 nan 8.270 nan 0.000 0.447 256 I N 3.648 124.262 120.570 0.072 0.000 2.365 256 I HA 0.305 4.474 4.170 -0.003 0.000 0.291 256 I C -0.210 175.996 176.117 0.148 0.000 1.004 256 I CA -0.386 60.988 61.300 0.124 0.000 1.311 256 I CB 1.178 39.179 38.000 0.003 0.000 1.401 256 I HN 0.433 nan 8.210 nan 0.000 0.491 257 K N 4.888 125.414 120.400 0.210 0.000 2.156 257 K HA 0.809 5.128 4.320 -0.003 0.000 0.254 257 K C -0.751 175.973 176.600 0.207 0.000 0.950 257 K CA -0.717 55.666 56.287 0.159 0.000 0.849 257 K CB 2.192 34.762 32.500 0.117 0.000 1.100 257 K HN 0.667 nan 8.250 nan 0.000 0.434 258 A N 0.592 123.454 122.820 0.071 0.000 2.350 258 A HA 0.314 4.632 4.320 -0.003 0.000 0.324 258 A C 0.553 178.012 177.584 -0.208 0.000 1.118 258 A CA -0.671 51.288 52.037 -0.131 0.000 0.783 258 A CB 1.135 19.898 19.000 -0.395 0.000 1.236 258 A HN 0.767 nan 8.150 nan 0.000 0.457 259 S N 0.538 116.016 115.700 -0.370 0.000 2.593 259 S HA 0.321 4.789 4.470 -0.003 0.000 0.217 259 S C 0.152 174.826 174.600 0.123 0.000 0.966 259 S CA 0.363 58.378 58.200 -0.309 0.000 0.914 259 S CB -0.771 61.864 63.200 -0.940 0.000 0.776 259 S HN 1.208 nan 8.310 nan 0.000 0.523 260 F N 0.450 120.361 119.950 -0.066 0.000 2.650 260 F HA 0.878 5.403 4.527 -0.003 0.000 0.320 260 F C -0.748 174.871 175.800 -0.302 0.000 1.091 260 F CA -1.579 56.323 58.000 -0.163 0.000 0.962 260 F CB 1.126 39.979 39.000 -0.245 0.000 1.363 260 F HN 0.063 nan 8.300 nan 0.000 0.482 261 K N 0.000 120.083 120.400 -0.528 0.000 2.780 261 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 261 K CA 0.000 55.956 56.287 -0.551 0.000 0.838 261 K CB 0.000 31.954 32.500 -0.909 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543