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 1gca_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTRIGVTIY KYDDNFMSVV RKAIEKDGKS APDVQLLMND SQNDQSKQND DATA SEQUENCE QIDVLLAKGV KALAINLVDP AAAGTVIEKA RGQNVPVVFF NKEPSRKALD DATA SEQUENCE SYDKAYYVGT DSKESGVIQG DLIAKHWQAN QGWDLNKDGK IQYVLLKGEP DATA SEQUENCE GHPDAEARTT YVVKELNDKG IQTEQLALDT AMWDTAQAKD KMDAWLSGPN DATA SEQUENCE ANKIEVVIAN NDAMAMGAVE ALKAHNKSSI PVFGVDALPE ALALVKSGAM DATA SEQUENCE AGTVLNDANN QAKATFDLAK NLAEGKGAAD GTSWKIENKI VRVPYVGVDK DATA SEQUENCE DNLSEFTQK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 D N 2.614 123.014 120.400 0.001 0.000 3.110 2 D HA 0.039 nan 4.640 nan 0.000 0.254 2 D C -0.743 175.555 176.300 -0.003 0.000 1.283 2 D CA -0.483 53.519 54.000 0.002 0.000 0.944 2 D CB -0.807 39.994 40.800 0.002 0.000 1.066 2 D HN -0.310 8.060 8.370 -0.000 0.000 0.496 3 T N 4.157 118.706 114.554 -0.007 0.000 2.754 3 T HA -0.050 nan 4.350 nan 0.000 0.282 3 T C -0.547 174.143 174.700 -0.017 0.000 0.923 3 T CA 0.871 62.959 62.100 -0.021 0.000 1.164 3 T CB -0.124 68.720 68.868 -0.039 0.000 0.873 3 T HN -0.349 7.829 8.240 -0.005 0.059 0.537 4 R N 7.041 127.532 120.500 -0.016 0.000 2.229 4 R HA 0.688 nan 4.340 nan 0.000 0.328 4 R C -1.306 174.982 176.300 -0.021 0.000 1.009 4 R CA -0.514 55.581 56.100 -0.008 0.000 0.864 4 R CB 1.132 31.431 30.300 -0.001 0.000 1.085 4 R HN 0.215 8.475 8.270 -0.017 0.000 0.453 5 I N 4.961 125.520 120.570 -0.019 0.000 2.406 5 I HA 0.521 nan 4.170 nan 0.000 0.290 5 I C -1.277 174.841 176.117 0.002 0.000 0.999 5 I CA -1.483 59.797 61.300 -0.033 0.000 1.124 5 I CB 3.132 41.084 38.000 -0.081 0.000 1.289 5 I HN 0.601 8.810 8.210 -0.002 0.000 0.441 6 G N 5.807 114.611 108.800 0.008 0.000 2.332 6 G HA2 0.534 nan 3.960 nan 0.000 0.310 6 G HA3 0.534 nan 3.960 nan 0.000 0.310 6 G C -2.458 172.475 174.900 0.056 0.000 1.123 6 G CA -1.364 43.756 45.100 0.033 0.000 0.873 6 G HN 0.245 8.532 8.290 -0.006 0.000 0.460 7 V N 4.267 124.236 119.914 0.092 0.000 2.531 7 V HA 0.718 nan 4.120 nan 0.000 0.301 7 V C -1.142 175.062 176.094 0.184 0.000 1.034 7 V CA -1.387 61.005 62.300 0.153 0.000 0.865 7 V CB 2.897 34.806 31.823 0.144 0.000 0.995 7 V HN 0.728 8.971 8.190 0.088 0.000 0.424 8 T N 3.828 118.512 114.554 0.216 0.000 2.829 8 T HA 0.818 nan 4.350 nan 0.000 0.280 8 T C -0.864 173.964 174.700 0.212 0.000 0.999 8 T CA -2.378 59.835 62.100 0.188 0.000 0.983 8 T CB 1.598 70.547 68.868 0.135 0.000 0.968 8 T HN 0.458 8.849 8.240 0.252 0.000 0.446 9 I N 5.155 125.868 120.570 0.238 0.000 2.404 9 I HA 0.536 nan 4.170 nan 0.000 0.293 9 I C 0.358 176.592 176.117 0.195 0.000 0.992 9 I CA -3.227 58.202 61.300 0.214 0.000 1.149 9 I CB 1.709 39.869 38.000 0.266 0.000 1.315 9 I HN 0.627 9.000 8.210 0.272 0.000 0.446 10 Y N 5.641 125.973 120.300 0.053 0.000 2.352 10 Y HA -0.288 nan 4.550 nan 0.000 0.292 10 Y C -1.525 174.436 175.900 0.101 0.000 1.136 10 Y CA 1.893 60.032 58.100 0.065 0.000 1.227 10 Y CB 0.689 39.178 38.460 0.049 0.000 0.991 10 Y HN 0.409 9.233 8.280 0.348 -0.336 0.545 11 K N -3.877 116.201 120.400 -0.535 0.000 2.606 11 K HA 0.068 nan 4.320 nan 0.000 0.259 11 K C -0.304 176.193 176.600 -0.172 0.000 1.001 11 K CA -0.775 55.241 56.287 -0.452 0.000 0.881 11 K CB 1.887 33.861 32.500 -0.876 0.000 1.288 11 K HN -0.829 7.145 8.250 -0.419 0.024 0.452 12 Y N 5.189 125.376 120.300 -0.189 0.000 2.352 12 Y HA -0.357 nan 4.550 nan 0.000 0.292 12 Y C 0.508 176.348 175.900 -0.101 0.000 1.136 12 Y CA 2.504 60.536 58.100 -0.114 0.000 1.227 12 Y CB 0.205 38.626 38.460 -0.065 0.000 0.991 12 Y HN 0.283 8.881 8.280 0.124 -0.244 0.545 13 D N -5.073 115.359 120.400 0.053 0.000 2.325 13 D HA -0.120 nan 4.640 nan 0.000 0.225 13 D C -0.616 175.679 176.300 -0.008 0.000 1.096 13 D CA -1.234 52.778 54.000 0.019 0.000 0.844 13 D CB -1.149 39.668 40.800 0.029 0.000 0.925 13 D HN -0.279 8.090 8.370 0.028 0.018 0.513 14 D N 0.943 121.307 120.400 -0.059 0.000 2.417 14 D HA -0.135 nan 4.640 nan 0.000 0.250 14 D C 0.601 176.918 176.300 0.028 0.000 1.166 14 D CA 0.876 54.878 54.000 0.003 0.000 0.881 14 D CB 1.574 42.364 40.800 -0.016 0.000 1.164 14 D HN -0.680 7.558 8.370 -0.128 0.054 0.467 15 N N 6.219 124.961 118.700 0.069 0.000 2.069 15 N HA -0.325 nan 4.740 nan 0.000 0.191 15 N C 1.876 177.433 175.510 0.079 0.000 1.031 15 N CA 3.587 56.678 53.050 0.067 0.000 0.852 15 N CB -0.129 38.414 38.487 0.092 0.000 1.018 15 N HN 0.425 8.860 8.380 0.092 0.000 0.423 16 F N 1.387 121.323 119.950 -0.023 0.000 2.163 16 F HA -0.170 nan 4.527 nan 0.000 0.297 16 F C 1.053 176.846 175.800 -0.013 0.000 1.094 16 F CA 2.858 60.844 58.000 -0.025 0.000 1.290 16 F CB 0.357 39.323 39.000 -0.058 0.000 1.017 16 F HN -0.796 7.729 8.300 0.240 -0.081 0.483 17 M N -1.481 118.046 119.600 -0.122 0.000 2.374 17 M HA -0.317 nan 4.480 nan 0.000 0.264 17 M C 2.363 178.531 176.300 -0.220 0.000 1.067 17 M CA 0.129 55.325 55.300 -0.174 0.000 1.103 17 M CB -1.808 30.808 32.600 0.027 0.000 1.402 17 M HN 0.041 8.725 8.290 0.091 -0.339 0.444 18 S N 0.248 115.835 115.700 -0.188 0.000 2.382 18 S HA -0.214 nan 4.470 nan 0.000 0.228 18 S C 1.911 176.384 174.600 -0.212 0.000 1.027 18 S CA 3.897 61.976 58.200 -0.202 0.000 0.991 18 S CB -0.283 62.846 63.200 -0.118 0.000 0.823 18 S HN 0.035 8.260 8.310 -0.122 0.012 0.469 19 V N 1.452 121.224 119.914 -0.236 0.000 2.379 19 V HA -0.318 nan 4.120 nan 0.000 0.245 19 V C 1.567 177.498 176.094 -0.273 0.000 1.044 19 V CA 3.895 66.060 62.300 -0.225 0.000 1.036 19 V CB -0.556 31.140 31.823 -0.211 0.000 0.664 19 V HN -0.524 7.425 8.190 -0.243 0.095 0.453 20 V N 0.307 119.982 119.914 -0.398 0.000 2.295 20 V HA -0.476 nan 4.120 nan 0.000 0.246 20 V C 1.603 177.591 176.094 -0.178 0.000 1.049 20 V CA 4.413 66.538 62.300 -0.293 0.000 1.024 20 V CB -1.002 30.645 31.823 -0.294 0.000 0.648 20 V HN -0.199 7.654 8.190 -0.562 0.000 0.447 21 R N -0.977 119.417 120.500 -0.178 0.000 2.083 21 R HA -0.455 nan 4.340 nan 0.000 0.237 21 R C 1.900 178.096 176.300 -0.172 0.000 1.137 21 R CA 3.954 59.946 56.100 -0.181 0.000 0.951 21 R CB -0.241 29.846 30.300 -0.355 0.000 0.851 21 R HN 0.418 8.453 8.270 -0.210 0.109 0.434 22 K N -1.636 118.658 120.400 -0.177 0.000 2.097 22 K HA -0.287 nan 4.320 nan 0.000 0.206 22 K C 2.433 178.958 176.600 -0.126 0.000 1.049 22 K CA 2.920 59.125 56.287 -0.137 0.000 0.933 22 K CB -0.227 32.201 32.500 -0.120 0.000 0.717 22 K HN -0.530 7.601 8.250 -0.198 0.000 0.442 23 A N 0.013 122.752 122.820 -0.135 0.000 1.898 23 A HA -0.192 nan 4.320 nan 0.000 0.216 23 A C 2.036 179.522 177.584 -0.164 0.000 1.181 23 A CA 2.993 54.950 52.037 -0.134 0.000 0.620 23 A CB -0.784 18.142 19.000 -0.124 0.000 0.819 23 A HN -0.393 7.669 8.150 -0.146 0.000 0.442 24 I N -1.310 119.165 120.570 -0.158 0.000 2.179 24 I HA -0.659 nan 4.170 nan 0.000 0.242 24 I C 1.939 177.961 176.117 -0.158 0.000 1.088 24 I CA 4.528 65.734 61.300 -0.155 0.000 1.357 24 I CB -0.177 37.755 38.000 -0.114 0.000 1.051 24 I HN -0.025 8.095 8.210 -0.149 0.000 0.409 25 E N -0.850 119.280 120.200 -0.116 0.000 2.085 25 E HA -0.468 nan 4.350 nan 0.000 0.194 25 E C 2.246 178.766 176.600 -0.133 0.000 0.994 25 E CA 3.466 59.810 56.400 -0.094 0.000 0.801 25 E CB -0.460 29.198 29.700 -0.070 0.000 0.743 25 E HN -0.115 8.179 8.360 -0.109 0.000 0.453 26 K N -0.271 120.037 120.400 -0.153 0.000 2.026 26 K HA -0.291 nan 4.320 nan 0.000 0.208 26 K C 2.227 178.679 176.600 -0.246 0.000 1.048 26 K CA 2.647 58.839 56.287 -0.158 0.000 0.929 26 K CB -0.362 32.057 32.500 -0.134 0.000 0.713 26 K HN -0.508 7.583 8.250 -0.144 0.073 0.439 27 D N -1.839 118.332 120.400 -0.382 0.000 2.149 27 D HA -0.299 nan 4.640 nan 0.000 0.198 27 D C 2.264 178.036 176.300 -0.880 0.000 0.990 27 D CA 3.115 56.693 54.000 -0.703 0.000 0.839 27 D CB -0.401 39.792 40.800 -1.011 0.000 0.948 27 D HN -0.215 7.958 8.370 -0.328 0.000 0.460 28 G N -1.669 106.774 108.800 -0.594 0.000 2.402 28 G HA2 -0.252 nan 3.960 nan 0.000 0.216 28 G HA3 -0.252 nan 3.960 nan 0.000 0.216 28 G C 1.711 176.561 174.900 -0.083 0.000 1.162 28 G CA 1.198 46.192 45.100 -0.178 0.000 0.777 28 G HN -0.003 8.004 8.290 -0.472 0.000 0.539 29 K N 1.055 121.394 120.400 -0.103 0.000 2.147 29 K HA -0.283 nan 4.320 nan 0.000 0.205 29 K C 1.733 178.296 176.600 -0.062 0.000 1.049 29 K CA 2.586 58.836 56.287 -0.062 0.000 0.936 29 K CB -0.000 32.463 32.500 -0.062 0.000 0.722 29 K HN -0.097 8.077 8.250 -0.128 0.000 0.446 30 S N -2.244 113.393 115.700 -0.105 0.000 2.489 30 S HA -0.120 nan 4.470 nan 0.000 0.228 30 S C -0.532 174.045 174.600 -0.039 0.000 0.995 30 S CA 0.860 59.010 58.200 -0.084 0.000 0.934 30 S CB 0.562 63.686 63.200 -0.127 0.000 0.771 30 S HN -0.516 7.662 8.310 -0.165 0.033 0.522 31 A N 2.378 125.194 122.820 -0.008 0.000 2.273 31 A HA 0.483 nan 4.320 nan 0.000 0.320 31 A C -2.196 175.425 177.584 0.063 0.000 1.358 31 A CA -2.952 49.128 52.037 0.071 0.000 0.910 31 A CB 0.245 19.380 19.000 0.224 0.000 1.159 31 A HN -0.705 7.375 8.150 -0.025 0.055 0.526 32 P HA -0.141 nan 4.420 nan 0.000 0.222 32 P C -1.403 175.916 177.300 0.031 0.000 1.147 32 P CA 1.952 65.068 63.100 0.027 0.000 0.790 32 P CB -0.115 31.594 31.700 0.016 0.000 0.780 33 D N -5.310 115.114 120.400 0.040 0.000 2.349 33 D HA -0.024 nan 4.640 nan 0.000 0.214 33 D C -1.246 175.073 176.300 0.032 0.000 1.063 33 D CA -0.109 53.908 54.000 0.029 0.000 0.847 33 D CB -0.182 40.630 40.800 0.020 0.000 0.933 33 D HN 0.215 8.545 8.370 0.053 0.071 0.513 34 V N -0.252 119.698 119.914 0.061 0.000 2.513 34 V HA 0.404 nan 4.120 nan 0.000 0.299 34 V C -1.470 174.665 176.094 0.069 0.000 1.035 34 V CA -1.126 61.216 62.300 0.070 0.000 0.889 34 V CB 1.010 32.928 31.823 0.159 0.000 0.988 34 V HN -0.715 7.458 8.190 0.076 0.063 0.440 35 Q N 6.547 126.376 119.800 0.047 0.000 2.333 35 Q HA 0.399 nan 4.340 nan 0.000 0.268 35 Q C -1.701 174.329 176.000 0.049 0.000 1.007 35 Q CA -1.615 54.215 55.803 0.045 0.000 0.810 35 Q CB 3.324 32.079 28.738 0.028 0.000 1.264 35 Q HN 0.774 9.061 8.270 0.030 0.000 0.452 36 L N 5.443 126.705 121.223 0.065 0.000 2.289 36 L HA 0.517 nan 4.340 nan 0.000 0.285 36 L C -0.415 176.488 176.870 0.055 0.000 1.049 36 L CA -1.188 53.693 54.840 0.068 0.000 0.804 36 L CB 1.053 43.166 42.059 0.090 0.000 1.195 36 L HN 0.444 8.713 8.230 0.065 0.000 0.428 37 L N 5.281 126.535 121.223 0.052 0.000 2.295 37 L HA 0.329 nan 4.340 nan 0.000 0.281 37 L C -1.325 175.590 176.870 0.074 0.000 1.018 37 L CA -1.124 53.748 54.840 0.053 0.000 0.841 37 L CB 0.420 42.502 42.059 0.039 0.000 1.218 37 L HN 0.779 9.038 8.230 0.048 0.000 0.424 38 M N 2.882 122.538 119.600 0.094 0.000 2.233 38 M HA 0.351 nan 4.480 nan 0.000 0.355 38 M C -0.855 175.532 176.300 0.145 0.000 1.191 38 M CA -1.537 53.852 55.300 0.149 0.000 1.101 38 M CB 0.182 32.900 32.600 0.197 0.000 1.592 38 M HN 0.320 8.661 8.290 0.084 0.000 0.461 39 N N 3.032 121.828 118.700 0.161 0.000 2.225 39 N HA 0.237 nan 4.740 nan 0.000 0.298 39 N C -2.444 173.095 175.510 0.047 0.000 1.076 39 N CA -0.455 52.630 53.050 0.058 0.000 0.792 39 N CB 4.297 42.810 38.487 0.043 0.000 1.498 39 N HN 0.348 8.847 8.380 0.198 0.000 0.474 40 D N 1.384 121.630 120.400 -0.255 0.000 2.359 40 D HA 0.235 nan 4.640 nan 0.000 0.230 40 D C 0.456 176.679 176.300 -0.128 0.000 1.118 40 D CA -1.417 52.367 54.000 -0.360 0.000 0.844 40 D CB 0.105 40.367 40.800 -0.897 0.000 1.059 40 D HN 0.314 8.509 8.370 -0.292 0.000 0.493 41 S N 4.805 120.500 115.700 -0.008 0.000 2.561 41 S HA 0.016 nan 4.470 nan 0.000 0.225 41 S C 0.377 174.979 174.600 0.003 0.000 0.977 41 S CA 1.224 59.434 58.200 0.018 0.000 0.926 41 S CB 1.118 64.366 63.200 0.082 0.000 0.769 41 S HN 0.488 8.831 8.310 0.054 0.000 0.533 42 Q N -1.972 117.806 119.800 -0.036 0.000 2.475 42 Q HA -0.415 nan 4.340 nan 0.000 0.280 42 Q C -0.644 175.361 176.000 0.009 0.000 1.234 42 Q CA 0.768 56.549 55.803 -0.036 0.000 0.873 42 Q CB -2.325 26.390 28.738 -0.039 0.000 1.256 42 Q HN -0.290 8.164 8.270 -0.061 -0.221 0.475 43 N N -3.934 114.790 118.700 0.041 0.000 2.725 43 N HA -0.393 nan 4.740 nan 0.000 0.249 43 N C -1.887 173.701 175.510 0.130 0.000 1.103 43 N CA 1.458 54.595 53.050 0.146 0.000 0.707 43 N CB -0.220 38.344 38.487 0.128 0.000 1.043 43 N HN 0.306 8.672 8.380 0.012 0.021 0.553 44 D N -2.164 118.295 120.400 0.098 0.000 2.620 44 D HA 0.211 nan 4.640 nan 0.000 0.252 44 D C -0.522 175.823 176.300 0.075 0.000 1.207 44 D CA -1.057 52.988 54.000 0.075 0.000 0.884 44 D CB 2.348 43.175 40.800 0.046 0.000 1.262 44 D HN -0.666 7.725 8.370 0.086 0.032 0.552 45 Q N 6.278 126.121 119.800 0.072 0.000 2.224 45 Q HA -0.232 nan 4.340 nan 0.000 0.203 45 Q C 1.487 177.517 176.000 0.050 0.000 0.970 45 Q CA 2.883 58.725 55.803 0.065 0.000 0.865 45 Q CB -0.075 28.695 28.738 0.054 0.000 0.922 45 Q HN 0.664 8.976 8.270 0.070 0.000 0.445 46 S N -0.033 115.691 115.700 0.039 0.000 2.383 46 S HA -0.309 nan 4.470 nan 0.000 0.227 46 S C 1.622 176.240 174.600 0.029 0.000 1.026 46 S CA 4.264 62.482 58.200 0.030 0.000 0.981 46 S CB -0.446 62.768 63.200 0.023 0.000 0.818 46 S HN -0.278 8.264 8.310 0.039 -0.208 0.472 47 K N 1.759 122.177 120.400 0.030 0.000 2.063 47 K HA -0.380 nan 4.320 nan 0.000 0.208 47 K C 2.047 178.666 176.600 0.031 0.000 1.048 47 K CA 3.366 59.667 56.287 0.024 0.000 0.928 47 K CB -0.317 32.194 32.500 0.018 0.000 0.713 47 K HN -0.731 7.708 8.250 0.033 -0.169 0.442 48 Q N -0.629 119.199 119.800 0.047 0.000 2.084 48 Q HA -0.358 nan 4.340 nan 0.000 0.202 48 Q C 2.383 178.415 176.000 0.053 0.000 0.978 48 Q CA 3.398 59.237 55.803 0.059 0.000 0.844 48 Q CB -0.165 28.622 28.738 0.083 0.000 0.898 48 Q HN -0.232 8.069 8.270 0.053 0.000 0.426 49 N N -0.331 118.397 118.700 0.048 0.000 2.120 49 N HA -0.334 nan 4.740 nan 0.000 0.188 49 N C 2.340 177.869 175.510 0.031 0.000 1.024 49 N CA 3.186 56.261 53.050 0.041 0.000 0.852 49 N CB -0.656 37.852 38.487 0.035 0.000 1.003 49 N HN -0.029 8.380 8.380 0.047 0.000 0.424 50 D N 0.360 120.775 120.400 0.025 0.000 2.144 50 D HA -0.220 nan 4.640 nan 0.000 0.199 50 D C 2.420 178.731 176.300 0.019 0.000 0.984 50 D CA 3.351 57.362 54.000 0.018 0.000 0.834 50 D CB -0.466 40.342 40.800 0.014 0.000 0.955 50 D HN -0.329 8.056 8.370 0.026 0.000 0.465 51 Q N -0.047 119.767 119.800 0.023 0.000 2.084 51 Q HA -0.284 nan 4.340 nan 0.000 0.202 51 Q C 2.782 178.800 176.000 0.029 0.000 0.978 51 Q CA 3.130 58.948 55.803 0.024 0.000 0.844 51 Q CB 0.150 28.906 28.738 0.029 0.000 0.898 51 Q HN -0.402 7.815 8.270 0.026 0.068 0.426 52 I N 0.575 121.166 120.570 0.035 0.000 2.226 52 I HA -0.579 nan 4.170 nan 0.000 0.245 52 I C 1.629 177.760 176.117 0.024 0.000 1.100 52 I CA 4.096 65.416 61.300 0.034 0.000 1.374 52 I CB -0.312 37.713 38.000 0.042 0.000 1.057 52 I HN 0.078 8.312 8.210 0.040 0.000 0.413 53 D N 0.263 120.675 120.400 0.020 0.000 2.123 53 D HA -0.282 nan 4.640 nan 0.000 0.196 53 D C 2.709 179.017 176.300 0.013 0.000 0.992 53 D CA 3.678 57.687 54.000 0.014 0.000 0.833 53 D CB -0.541 40.266 40.800 0.012 0.000 0.954 53 D HN -0.389 7.995 8.370 0.022 0.000 0.455 54 V N 0.238 120.160 119.914 0.014 0.000 2.343 54 V HA -0.350 nan 4.120 nan 0.000 0.247 54 V C 2.138 178.240 176.094 0.014 0.000 1.051 54 V CA 4.072 66.379 62.300 0.012 0.000 1.036 54 V CB -0.599 31.231 31.823 0.011 0.000 0.654 54 V HN -0.376 7.823 8.190 0.015 0.000 0.451 55 L N -1.851 119.383 121.223 0.018 0.000 2.046 55 L HA -0.433 nan 4.340 nan 0.000 0.208 55 L C 1.985 178.864 176.870 0.015 0.000 1.077 55 L CA 3.353 58.204 54.840 0.019 0.000 0.747 55 L CB -0.424 41.649 42.059 0.025 0.000 0.896 55 L HN -0.333 7.909 8.230 0.020 0.000 0.432 56 L N -2.156 119.075 121.223 0.014 0.000 2.093 56 L HA -0.379 nan 4.340 nan 0.000 0.208 56 L C 2.503 179.379 176.870 0.010 0.000 1.085 56 L CA 2.893 57.740 54.840 0.012 0.000 0.755 56 L CB -0.601 41.464 42.059 0.011 0.000 0.904 56 L HN -0.160 8.079 8.230 0.016 0.000 0.435 57 A N -0.793 122.033 122.820 0.009 0.000 2.019 57 A HA -0.231 nan 4.320 nan 0.000 0.219 57 A C 1.228 178.817 177.584 0.008 0.000 1.164 57 A CA 2.512 54.554 52.037 0.008 0.000 0.644 57 A CB -0.573 18.432 19.000 0.007 0.000 0.805 57 A HN -0.144 8.012 8.150 0.010 0.000 0.449 58 K N -4.155 116.251 120.400 0.009 0.000 2.487 58 K HA -0.038 nan 4.320 nan 0.000 0.192 58 K C -0.123 176.481 176.600 0.007 0.000 1.027 58 K CA -0.423 55.869 56.287 0.008 0.000 1.054 58 K CB 0.228 32.734 32.500 0.010 0.000 0.824 58 K HN -0.462 7.671 8.250 0.010 0.123 0.510 59 G N -1.184 107.621 108.800 0.007 0.000 2.160 59 G HA2 -0.414 nan 3.960 nan 0.000 0.244 59 G HA3 -0.414 nan 3.960 nan 0.000 0.244 59 G C -0.393 174.509 174.900 0.003 0.000 1.022 59 G CA -0.015 45.088 45.100 0.005 0.000 0.741 59 G HN -0.283 7.823 8.290 0.008 0.189 0.508 60 V N -6.141 113.775 119.914 0.004 0.000 2.872 60 V HA 0.049 nan 4.120 nan 0.000 0.307 60 V C 0.230 176.321 176.094 -0.005 0.000 1.072 60 V CA -0.053 62.246 62.300 -0.002 0.000 1.148 60 V CB -0.231 31.593 31.823 0.001 0.000 0.954 60 V HN -0.713 7.481 8.190 0.007 0.000 0.490 61 K N 1.920 122.310 120.400 -0.017 0.000 2.379 61 K HA 0.082 nan 4.320 nan 0.000 0.194 61 K C -0.526 176.056 176.600 -0.031 0.000 1.031 61 K CA -0.359 55.915 56.287 -0.022 0.000 1.037 61 K CB 0.452 32.932 32.500 -0.033 0.000 0.824 61 K HN 0.731 8.968 8.250 -0.023 0.000 0.516 62 A N -4.350 118.446 122.820 -0.040 0.000 2.604 62 A HA 0.527 nan 4.320 nan 0.000 0.295 62 A C -2.716 174.843 177.584 -0.042 0.000 1.067 62 A CA -0.579 51.427 52.037 -0.050 0.000 0.683 62 A CB 3.277 22.218 19.000 -0.098 0.000 1.281 62 A HN -0.876 7.251 8.150 -0.037 0.000 0.407 63 L N -0.220 120.979 121.223 -0.041 0.000 2.346 63 L HA 0.816 nan 4.340 nan 0.000 0.276 63 L C -1.938 174.905 176.870 -0.045 0.000 1.006 63 L CA -1.429 53.392 54.840 -0.032 0.000 0.817 63 L CB 3.118 45.156 42.059 -0.034 0.000 1.272 63 L HN 0.414 8.619 8.230 -0.041 0.000 0.421 64 A N 4.502 127.332 122.820 0.017 0.000 2.285 64 A HA 0.782 nan 4.320 nan 0.000 0.310 64 A C -2.069 175.707 177.584 0.321 0.000 1.266 64 A CA -1.346 50.747 52.037 0.093 0.000 0.832 64 A CB 1.627 20.596 19.000 -0.051 0.000 1.163 64 A HN 1.086 9.259 8.150 0.039 0.000 0.499 65 I N 3.586 124.329 120.570 0.289 0.000 2.389 65 I HA 0.373 nan 4.170 nan 0.000 0.288 65 I C -1.782 174.363 176.117 0.046 0.000 0.999 65 I CA -2.311 59.103 61.300 0.190 0.000 1.129 65 I CB 1.300 39.340 38.000 0.067 0.000 1.288 65 I HN 0.489 8.829 8.210 0.217 0.000 0.444 66 N N 7.801 126.348 118.700 -0.254 0.000 2.527 66 N HA 0.177 nan 4.740 nan 0.000 0.236 66 N C -1.167 174.308 175.510 -0.058 0.000 0.999 66 N CA -1.363 51.398 53.050 -0.483 0.000 0.935 66 N CB 1.045 39.014 38.487 -0.865 0.000 1.132 66 N HN -0.109 8.221 8.380 -0.083 0.000 0.511 67 L N 3.628 124.866 121.223 0.025 0.000 2.483 67 L HA -0.089 nan 4.340 nan 0.000 0.276 67 L C 0.345 177.231 176.870 0.027 0.000 1.213 67 L CA 0.659 55.535 54.840 0.060 0.000 0.843 67 L CB 0.692 42.762 42.059 0.019 0.000 1.107 67 L HN 0.035 8.291 8.230 0.044 0.000 0.487 68 V N 2.370 122.336 119.914 0.087 0.000 2.302 68 V HA -0.157 nan 4.120 nan 0.000 0.243 68 V C 0.567 176.670 176.094 0.015 0.000 1.036 68 V CA 3.159 65.528 62.300 0.115 0.000 1.020 68 V CB 0.375 32.300 31.823 0.170 0.000 0.657 68 V HN 0.154 8.715 8.190 0.097 -0.312 0.453 69 D N -1.874 118.535 120.400 0.014 0.000 2.349 69 D HA 0.526 nan 4.640 nan 0.000 0.232 69 D C -1.669 174.594 176.300 -0.060 0.000 1.071 69 D CA -3.390 50.601 54.000 -0.016 0.000 0.832 69 D CB 1.067 41.870 40.800 0.005 0.000 1.086 69 D HN -0.298 8.462 8.370 0.036 -0.368 0.504 70 P HA -0.175 nan 4.420 nan 0.000 0.218 70 P C 0.047 177.253 177.300 -0.155 0.000 1.146 70 P CA 1.873 64.873 63.100 -0.168 0.000 0.813 70 P CB 0.224 31.808 31.700 -0.193 0.000 0.778 71 A N -4.220 118.540 122.820 -0.101 0.000 2.168 71 A HA -0.011 nan 4.320 nan 0.000 0.215 71 A C 1.070 178.614 177.584 -0.067 0.000 1.152 71 A CA 1.591 53.578 52.037 -0.082 0.000 0.716 71 A CB -0.827 18.142 19.000 -0.053 0.000 0.794 71 A HN -0.313 8.035 8.150 -0.079 -0.245 0.465 72 A N -3.103 119.685 122.820 -0.054 0.000 2.251 72 A HA 0.100 nan 4.320 nan 0.000 0.209 72 A C 0.709 178.286 177.584 -0.012 0.000 1.187 72 A CA 0.165 52.191 52.037 -0.019 0.000 0.823 72 A CB -0.508 18.500 19.000 0.013 0.000 0.846 72 A HN 0.020 7.972 8.150 -0.059 0.163 0.486 73 A N -0.874 121.886 122.820 -0.100 0.000 1.892 73 A HA -0.361 nan 4.320 nan 0.000 0.218 73 A C 1.691 179.279 177.584 0.007 0.000 1.188 73 A CA 3.547 55.483 52.037 -0.169 0.000 0.631 73 A CB -0.752 17.988 19.000 -0.433 0.000 0.822 73 A HN -0.557 7.432 8.150 -0.145 0.075 0.447 74 G N -3.884 104.904 108.800 -0.020 0.000 2.422 74 G HA2 -0.410 nan 3.960 nan 0.000 0.218 74 G HA3 -0.410 nan 3.960 nan 0.000 0.218 74 G C 1.028 175.938 174.900 0.018 0.000 1.146 74 G CA 2.168 47.270 45.100 0.003 0.000 0.769 74 G HN 0.494 8.751 8.290 -0.055 0.000 0.547 75 T N 5.241 119.808 114.554 0.022 0.000 2.788 75 T HA -0.234 nan 4.350 nan 0.000 0.268 75 T C 2.250 176.976 174.700 0.044 0.000 1.044 75 T CA 4.262 66.377 62.100 0.024 0.000 1.139 75 T CB -0.428 68.456 68.868 0.026 0.000 0.867 75 T HN -0.672 7.490 8.240 0.016 0.088 0.454 76 V N 2.276 122.251 119.914 0.101 0.000 2.323 76 V HA -0.336 nan 4.120 nan 0.000 0.244 76 V C 1.476 177.627 176.094 0.095 0.000 1.041 76 V CA 4.655 67.036 62.300 0.135 0.000 1.025 76 V CB -0.805 31.188 31.823 0.282 0.000 0.656 76 V HN -0.405 7.854 8.190 0.115 0.000 0.451 77 I N -0.578 120.068 120.570 0.127 0.000 2.208 77 I HA -0.622 nan 4.170 nan 0.000 0.245 77 I C 1.730 177.729 176.117 -0.197 0.000 1.097 77 I CA 4.550 65.838 61.300 -0.020 0.000 1.363 77 I CB -0.306 37.726 38.000 0.054 0.000 1.051 77 I HN 0.174 8.507 8.210 0.205 0.000 0.413 78 E N -1.213 118.923 120.200 -0.107 0.000 2.150 78 E HA -0.300 nan 4.350 nan 0.000 0.193 78 E C 2.634 179.174 176.600 -0.099 0.000 0.985 78 E CA 2.588 58.917 56.400 -0.119 0.000 0.814 78 E CB -0.873 28.789 29.700 -0.063 0.000 0.752 78 E HN -0.075 8.258 8.360 -0.046 0.000 0.466 79 K N -0.556 119.810 120.400 -0.057 0.000 2.026 79 K HA -0.261 nan 4.320 nan 0.000 0.208 79 K C 2.406 178.977 176.600 -0.049 0.000 1.048 79 K CA 2.902 59.168 56.287 -0.036 0.000 0.929 79 K CB -0.090 32.407 32.500 -0.005 0.000 0.713 79 K HN -0.587 7.565 8.250 -0.034 0.077 0.439 80 A N -1.372 121.409 122.820 -0.065 0.000 1.902 80 A HA -0.219 nan 4.320 nan 0.000 0.217 80 A C 2.006 179.543 177.584 -0.078 0.000 1.181 80 A CA 2.793 54.806 52.037 -0.040 0.000 0.623 80 A CB -0.730 18.279 19.000 0.015 0.000 0.818 80 A HN -0.064 8.049 8.150 -0.061 0.000 0.443 81 R N -0.679 119.629 120.500 -0.320 0.000 2.096 81 R HA -0.358 nan 4.340 nan 0.000 0.240 81 R C 2.860 179.118 176.300 -0.070 0.000 1.139 81 R CA 3.211 59.114 56.100 -0.328 0.000 0.952 81 R CB -0.137 29.889 30.300 -0.457 0.000 0.854 81 R HN 0.292 8.298 8.270 -0.441 0.000 0.436 82 G N -1.764 106.996 108.800 -0.067 0.000 2.469 82 G HA2 -0.245 nan 3.960 nan 0.000 0.220 82 G HA3 -0.245 nan 3.960 nan 0.000 0.220 82 G C 0.626 175.528 174.900 0.005 0.000 1.136 82 G CA 1.573 46.659 45.100 -0.023 0.000 0.759 82 G HN -0.420 7.810 8.290 -0.100 0.000 0.562 83 Q N -0.613 119.195 119.800 0.014 0.000 2.220 83 Q HA 0.068 nan 4.340 nan 0.000 0.205 83 Q C -0.837 175.196 176.000 0.055 0.000 0.865 83 Q CA -1.034 54.786 55.803 0.030 0.000 0.960 83 Q CB 0.724 29.476 28.738 0.022 0.000 1.097 83 Q HN -0.525 7.645 8.270 0.004 0.102 0.493 84 N N -1.931 116.824 118.700 0.091 0.000 2.721 84 N HA -0.491 nan 4.740 nan 0.000 0.249 84 N C -1.180 174.413 175.510 0.139 0.000 1.072 84 N CA 1.438 54.575 53.050 0.145 0.000 0.710 84 N CB -1.227 37.316 38.487 0.094 0.000 0.993 84 N HN -0.307 7.927 8.380 0.079 0.194 0.547 85 V N 1.152 121.157 119.914 0.152 0.000 2.439 85 V HA 0.298 nan 4.120 nan 0.000 0.282 85 V C -1.607 174.585 176.094 0.163 0.000 1.039 85 V CA -2.761 59.603 62.300 0.108 0.000 0.913 85 V CB 0.998 32.860 31.823 0.066 0.000 0.983 85 V HN -0.323 7.949 8.190 0.156 0.013 0.460 86 P HA 0.305 nan 4.420 nan 0.000 0.275 86 P C -1.645 175.684 177.300 0.049 0.000 1.228 86 P CA -0.353 62.780 63.100 0.054 0.000 0.786 86 P CB 0.444 32.139 31.700 -0.008 0.000 0.927 87 V N 1.367 121.316 119.914 0.057 0.000 2.444 87 V HA 0.524 nan 4.120 nan 0.000 0.294 87 V C -1.054 174.967 176.094 -0.121 0.000 1.022 87 V CA -0.797 61.434 62.300 -0.114 0.000 0.850 87 V CB 2.460 34.122 31.823 -0.268 0.000 0.992 87 V HN 0.225 8.477 8.190 0.103 0.000 0.426 88 V N 7.031 126.865 119.914 -0.133 0.000 2.294 88 V HA 0.587 nan 4.120 nan 0.000 0.272 88 V C -0.451 175.665 176.094 0.036 0.000 1.027 88 V CA -1.602 60.694 62.300 -0.006 0.000 0.823 88 V CB -0.205 31.585 31.823 -0.056 0.000 1.030 88 V HN 0.763 8.871 8.190 -0.137 0.000 0.457 89 F N 8.405 128.529 119.950 0.291 0.000 2.429 89 F HA 0.435 nan 4.527 nan 0.000 0.348 89 F C -0.989 175.034 175.800 0.371 0.000 1.109 89 F CA 0.114 58.322 58.000 0.346 0.000 1.232 89 F CB 0.904 40.128 39.000 0.373 0.000 1.157 89 F HN 0.565 9.073 8.300 0.345 0.000 0.564 90 F N 0.027 120.147 119.950 0.282 0.000 2.601 90 F HA 0.498 nan 4.527 nan 0.000 0.309 90 F C -0.661 175.249 175.800 0.183 0.000 1.089 90 F CA -2.034 55.975 58.000 0.015 0.000 0.940 90 F CB 2.790 41.740 39.000 -0.084 0.000 1.273 90 F HN 0.385 8.875 8.300 0.317 0.000 0.450 91 N N 1.584 120.405 118.700 0.203 0.000 2.631 91 N HA -0.504 nan 4.740 nan 0.000 0.218 91 N C -1.191 174.434 175.510 0.191 0.000 0.972 91 N CA 2.825 56.005 53.050 0.218 0.000 1.918 91 N CB -0.305 38.270 38.487 0.146 0.000 0.895 91 N HN 0.504 8.904 8.380 0.035 0.000 0.540 92 K N 1.845 122.295 120.400 0.083 0.000 2.334 92 K HA 0.115 nan 4.320 nan 0.000 0.265 92 K C -1.453 175.058 176.600 -0.149 0.000 1.039 92 K CA -1.293 54.900 56.287 -0.157 0.000 0.920 92 K CB 0.422 32.772 32.500 -0.250 0.000 1.160 92 K HN -0.374 7.849 8.250 0.076 0.072 0.451 93 E N 5.855 125.852 120.200 -0.338 0.000 2.257 93 E HA 0.070 nan 4.350 nan 0.000 0.278 93 E C -1.340 174.935 176.600 -0.542 0.000 1.049 93 E CA -2.797 53.146 56.400 -0.761 0.000 0.876 93 E CB 0.597 29.867 29.700 -0.718 0.000 1.035 93 E HN 0.113 8.301 8.360 -0.286 0.000 0.419 94 P HA 0.167 nan 4.420 nan 0.000 0.276 94 P C -0.897 176.207 177.300 -0.327 0.000 1.261 94 P CA -0.626 62.208 63.100 -0.444 0.000 0.800 94 P CB 1.033 32.364 31.700 -0.616 0.000 1.066 95 S N -0.900 114.659 115.700 -0.234 0.000 2.579 95 S HA -0.094 nan 4.470 nan 0.000 0.275 95 S C 1.614 176.130 174.600 -0.140 0.000 1.345 95 S CA 0.193 58.297 58.200 -0.160 0.000 1.031 95 S CB 1.497 64.629 63.200 -0.114 0.000 0.892 95 S HN 0.318 8.490 8.310 -0.230 0.000 0.529 96 R N 3.331 123.771 120.500 -0.101 0.000 2.096 96 R HA -0.255 nan 4.340 nan 0.000 0.235 96 R C 2.072 178.341 176.300 -0.051 0.000 1.127 96 R CA 3.191 59.249 56.100 -0.070 0.000 0.968 96 R CB -0.283 29.986 30.300 -0.050 0.000 0.861 96 R HN 0.680 8.895 8.270 -0.092 0.000 0.440 97 K N -2.150 118.221 120.400 -0.048 0.000 2.057 97 K HA -0.281 nan 4.320 nan 0.000 0.206 97 K C 2.065 178.647 176.600 -0.029 0.000 1.050 97 K CA 3.025 59.293 56.287 -0.032 0.000 0.935 97 K CB -0.386 32.095 32.500 -0.031 0.000 0.715 97 K HN 0.091 8.297 8.250 -0.056 0.011 0.439 98 A N -0.471 122.317 122.820 -0.053 0.000 1.902 98 A HA -0.201 nan 4.320 nan 0.000 0.217 98 A C 2.278 179.858 177.584 -0.005 0.000 1.181 98 A CA 2.883 54.893 52.037 -0.045 0.000 0.623 98 A CB -0.732 18.201 19.000 -0.110 0.000 0.818 98 A HN -0.467 7.639 8.150 -0.074 0.000 0.443 99 L N -2.030 119.175 121.223 -0.029 0.000 2.083 99 L HA -0.442 nan 4.340 nan 0.000 0.209 99 L C 2.361 179.244 176.870 0.023 0.000 1.083 99 L CA 2.940 57.792 54.840 0.020 0.000 0.752 99 L CB -0.515 41.539 42.059 -0.008 0.000 0.899 99 L HN 0.044 8.229 8.230 -0.074 0.000 0.433 100 D N -2.938 117.464 120.400 0.003 0.000 2.317 100 D HA -0.088 nan 4.640 nan 0.000 0.211 100 D C 1.315 177.636 176.300 0.034 0.000 0.966 100 D CA 2.363 56.364 54.000 0.002 0.000 0.876 100 D CB -0.539 40.257 40.800 -0.006 0.000 0.927 100 D HN 0.089 8.453 8.370 -0.010 0.000 0.519 101 S N -1.486 114.251 115.700 0.062 0.000 2.607 101 S HA -0.145 nan 4.470 nan 0.000 0.224 101 S C -0.600 174.105 174.600 0.175 0.000 0.969 101 S CA 1.309 59.559 58.200 0.084 0.000 0.927 101 S CB 0.750 63.984 63.200 0.057 0.000 0.772 101 S HN -0.503 7.677 8.310 0.053 0.162 0.533 102 Y N 1.381 121.686 120.300 0.009 0.000 2.362 102 Y HA 0.180 nan 4.550 nan 0.000 0.326 102 Y C -2.028 173.868 175.900 -0.007 0.000 1.083 102 Y CA -1.819 56.291 58.100 0.018 0.000 1.073 102 Y CB 2.982 41.472 38.460 0.050 0.000 1.211 102 Y HN -0.780 7.534 8.280 0.173 0.070 0.433 103 D N 6.272 126.577 120.400 -0.157 0.000 2.348 103 D HA -0.118 nan 4.640 nan 0.000 0.216 103 D C 0.637 176.697 176.300 -0.399 0.000 0.970 103 D CA 2.184 56.040 54.000 -0.241 0.000 0.889 103 D CB 0.090 40.813 40.800 -0.128 0.000 0.912 103 D HN 0.368 8.735 8.370 -0.005 0.000 0.524 104 K N -2.619 117.291 120.400 -0.816 0.000 2.440 104 K HA 0.114 nan 4.320 nan 0.000 0.206 104 K C -1.924 174.499 176.600 -0.295 0.000 1.025 104 K CA -1.212 54.773 56.287 -0.503 0.000 1.135 104 K CB -0.038 32.117 32.500 -0.575 0.000 0.856 104 K HN -0.275 7.010 8.250 -1.539 0.042 0.502 105 A N -0.617 122.038 122.820 -0.275 0.000 2.274 105 A HA 0.583 nan 4.320 nan 0.000 0.309 105 A C -1.441 176.070 177.584 -0.122 0.000 1.226 105 A CA -0.882 51.202 52.037 0.078 0.000 0.853 105 A CB 1.185 20.383 19.000 0.330 0.000 1.146 105 A HN -0.633 7.218 8.150 -0.387 0.067 0.518 106 Y N 2.102 122.499 120.300 0.161 0.000 2.634 106 Y HA 0.806 nan 4.550 nan 0.000 0.340 106 Y C -2.294 173.795 175.900 0.314 0.000 1.058 106 Y CA -1.709 56.489 58.100 0.164 0.000 1.081 106 Y CB 4.836 43.324 38.460 0.047 0.000 1.295 106 Y HN 0.667 9.173 8.280 0.377 0.000 0.487 107 Y N -0.651 119.822 120.300 0.289 0.000 2.457 107 Y HA 0.540 nan 4.550 nan 0.000 0.343 107 Y C -2.791 173.207 175.900 0.163 0.000 0.994 107 Y CA -1.405 56.844 58.100 0.248 0.000 1.031 107 Y CB 3.707 42.275 38.460 0.179 0.000 1.246 107 Y HN 0.491 9.013 8.280 0.403 0.000 0.449 108 V N 7.424 126.907 119.914 -0.717 0.000 2.448 108 V HA 0.726 nan 4.120 nan 0.000 0.295 108 V C -1.715 173.839 176.094 -0.901 0.000 1.025 108 V CA -1.744 60.190 62.300 -0.610 0.000 0.859 108 V CB 1.358 32.960 31.823 -0.368 0.000 0.988 108 V HN 0.650 8.468 8.190 -0.621 0.000 0.431 109 G N 5.549 114.033 108.800 -0.526 0.000 2.696 109 G HA2 0.439 nan 3.960 nan 0.000 0.151 109 G HA3 0.439 nan 3.960 nan 0.000 0.151 109 G C -3.056 171.827 174.900 -0.028 0.000 1.197 109 G CA 0.730 45.722 45.100 -0.180 0.000 1.053 109 G HN 0.620 8.710 8.290 -0.334 0.000 0.546 110 T N -3.325 111.285 114.554 0.092 0.000 2.816 110 T HA 0.424 nan 4.350 nan 0.000 0.299 110 T C -1.963 172.825 174.700 0.146 0.000 1.230 110 T CA -1.414 60.681 62.100 -0.009 0.000 1.007 110 T CB 3.453 72.138 68.868 -0.305 0.000 1.289 110 T HN -0.191 8.196 8.240 0.245 0.000 0.508 111 D N 0.317 120.811 120.400 0.157 0.000 2.380 111 D HA 0.264 nan 4.640 nan 0.000 0.230 111 D C 0.974 177.440 176.300 0.277 0.000 1.154 111 D CA -1.854 52.253 54.000 0.178 0.000 0.859 111 D CB -0.105 40.769 40.800 0.123 0.000 1.045 111 D HN 0.333 8.764 8.370 0.102 0.000 0.495 112 S N 7.543 123.379 115.700 0.227 0.000 2.359 112 S HA -0.370 nan 4.470 nan 0.000 0.224 112 S C 1.474 176.123 174.600 0.082 0.000 1.035 112 S CA 3.452 61.784 58.200 0.220 0.000 1.018 112 S CB -0.028 63.285 63.200 0.188 0.000 0.876 112 S HN 0.476 8.894 8.310 0.181 0.000 0.448 113 K N 1.646 122.047 120.400 0.002 0.000 2.074 113 K HA -0.368 nan 4.320 nan 0.000 0.209 113 K C 1.409 177.893 176.600 -0.193 0.000 1.048 113 K CA 3.324 59.489 56.287 -0.203 0.000 0.926 113 K CB -0.395 31.827 32.500 -0.464 0.000 0.713 113 K HN -0.076 8.187 8.250 0.022 0.000 0.444 114 E N -1.530 118.623 120.200 -0.077 0.000 2.118 114 E HA -0.323 nan 4.350 nan 0.000 0.195 114 E C 2.103 178.610 176.600 -0.156 0.000 0.992 114 E CA 3.235 59.609 56.400 -0.043 0.000 0.804 114 E CB -0.370 29.404 29.700 0.124 0.000 0.741 114 E HN -0.330 7.928 8.360 0.004 0.105 0.458 115 S N -1.639 113.797 115.700 -0.441 0.000 2.402 115 S HA -0.196 nan 4.470 nan 0.000 0.229 115 S C 2.440 176.854 174.600 -0.310 0.000 1.021 115 S CA 3.343 61.107 58.200 -0.726 0.000 0.974 115 S CB -1.027 61.354 63.200 -1.365 0.000 0.800 115 S HN -0.263 7.820 8.310 -0.378 0.000 0.484 116 G N 2.324 111.026 108.800 -0.163 0.000 2.404 116 G HA2 -0.232 nan 3.960 nan 0.000 0.215 116 G HA3 -0.232 nan 3.960 nan 0.000 0.215 116 G C 0.975 175.858 174.900 -0.029 0.000 1.174 116 G CA 1.897 46.974 45.100 -0.039 0.000 0.780 116 G HN -0.726 7.471 8.290 -0.155 0.000 0.537 117 V N 3.587 123.481 119.914 -0.032 0.000 2.343 117 V HA -0.419 nan 4.120 nan 0.000 0.247 117 V C 2.108 178.178 176.094 -0.040 0.000 1.051 117 V CA 4.037 66.322 62.300 -0.025 0.000 1.036 117 V CB -0.587 31.206 31.823 -0.051 0.000 0.654 117 V HN -0.268 7.883 8.190 -0.065 0.000 0.451 118 I N -1.302 119.236 120.570 -0.053 0.000 2.226 118 I HA -0.657 nan 4.170 nan 0.000 0.245 118 I C 1.615 177.710 176.117 -0.036 0.000 1.100 118 I CA 4.415 65.697 61.300 -0.030 0.000 1.374 118 I CB -0.458 37.527 38.000 -0.026 0.000 1.057 118 I HN -0.001 8.164 8.210 -0.076 0.000 0.413 119 Q N -0.073 119.684 119.800 -0.072 0.000 2.061 119 Q HA -0.378 nan 4.340 nan 0.000 0.204 119 Q C 2.629 178.545 176.000 -0.141 0.000 0.984 119 Q CA 3.692 59.448 55.803 -0.079 0.000 0.846 119 Q CB -0.183 28.500 28.738 -0.092 0.000 0.902 119 Q HN 0.031 8.240 8.270 -0.101 0.000 0.421 120 G N -1.614 107.105 108.800 -0.135 0.000 2.469 120 G HA2 -0.424 nan 3.960 nan 0.000 0.219 120 G HA3 -0.424 nan 3.960 nan 0.000 0.219 120 G C 1.171 176.003 174.900 -0.114 0.000 1.150 120 G CA 2.368 47.374 45.100 -0.156 0.000 0.763 120 G HN 0.102 8.329 8.290 -0.106 0.000 0.561 121 D N 2.612 122.980 120.400 -0.053 0.000 2.183 121 D HA -0.093 nan 4.640 nan 0.000 0.203 121 D C 2.530 178.852 176.300 0.035 0.000 0.969 121 D CA 3.149 57.144 54.000 -0.008 0.000 0.842 121 D CB -0.328 40.480 40.800 0.012 0.000 0.957 121 D HN -0.158 8.184 8.370 -0.046 0.000 0.484 122 L N -0.079 121.175 121.223 0.053 0.000 2.046 122 L HA -0.357 nan 4.340 nan 0.000 0.208 122 L C 2.022 179.018 176.870 0.210 0.000 1.077 122 L CA 3.398 58.356 54.840 0.198 0.000 0.747 122 L CB -0.099 42.103 42.059 0.238 0.000 0.896 122 L HN -0.060 8.181 8.230 0.017 0.000 0.432 123 I N -1.283 119.176 120.570 -0.185 0.000 2.179 123 I HA -0.626 nan 4.170 nan 0.000 0.242 123 I C 1.524 177.664 176.117 0.039 0.000 1.088 123 I CA 4.185 65.260 61.300 -0.375 0.000 1.357 123 I CB -0.507 37.078 38.000 -0.691 0.000 1.051 123 I HN 0.064 8.116 8.210 -0.264 0.000 0.409 124 A N -0.806 122.014 122.820 -0.000 0.000 1.873 124 A HA -0.446 nan 4.320 nan 0.000 0.218 124 A C 1.524 179.193 177.584 0.142 0.000 1.193 124 A CA 3.535 55.613 52.037 0.069 0.000 0.629 124 A CB -1.168 17.843 19.000 0.018 0.000 0.826 124 A HN 0.051 8.156 8.150 -0.075 0.000 0.447 125 K N -1.517 118.949 120.400 0.109 0.000 2.009 125 K HA -0.417 nan 4.320 nan 0.000 0.210 125 K C 2.366 178.954 176.600 -0.020 0.000 1.049 125 K CA 3.356 59.663 56.287 0.034 0.000 0.929 125 K CB -0.072 32.432 32.500 0.007 0.000 0.714 125 K HN -0.221 8.089 8.250 0.101 0.000 0.440 126 H N -1.899 117.283 119.070 0.188 0.000 2.470 126 H HA -0.169 nan 4.556 nan 0.000 0.289 126 H C 2.138 177.449 175.328 -0.028 0.000 1.033 126 H CA 3.198 59.327 56.048 0.135 0.000 1.331 126 H CB 0.599 30.654 29.762 0.488 0.000 1.414 126 H HN -0.326 8.225 8.280 0.452 0.000 0.545 127 W N 0.465 121.831 121.300 0.108 0.000 2.354 127 W HA -0.435 nan 4.660 nan 0.000 0.315 127 W C 2.342 178.807 176.519 -0.089 0.000 1.206 127 W CA 3.056 60.440 57.345 0.065 0.000 1.290 127 W CB 0.331 29.883 29.460 0.153 0.000 1.152 127 W HN 0.538 9.054 8.180 0.561 0.000 0.489 128 Q N -1.979 117.878 119.800 0.097 0.000 2.096 128 Q HA -0.382 nan 4.340 nan 0.000 0.204 128 Q C 1.844 177.731 176.000 -0.189 0.000 0.982 128 Q CA 2.528 58.293 55.803 -0.063 0.000 0.850 128 Q CB -0.796 27.946 28.738 0.006 0.000 0.901 128 Q HN -0.336 8.084 8.270 0.251 0.000 0.422 129 A N -4.065 118.628 122.820 -0.212 0.000 2.119 129 A HA -0.075 nan 4.320 nan 0.000 0.217 129 A C 0.251 177.618 177.584 -0.362 0.000 1.153 129 A CA 1.108 52.991 52.037 -0.256 0.000 0.692 129 A CB 0.205 19.051 19.000 -0.256 0.000 0.799 129 A HN -0.605 7.444 8.150 -0.167 0.000 0.458 130 N N -1.424 116.937 118.700 -0.565 0.000 2.790 130 N HA 0.220 nan 4.740 nan 0.000 0.256 130 N C -0.394 174.713 175.510 -0.672 0.000 1.409 130 N CA -0.250 52.352 53.050 -0.747 0.000 0.799 130 N CB 0.477 38.040 38.487 -1.540 0.000 1.170 130 N HN -0.506 7.367 8.380 -0.565 0.168 0.507 131 Q N 2.616 122.142 119.800 -0.456 0.000 2.291 131 Q HA -0.235 nan 4.340 nan 0.000 0.206 131 Q C 1.607 177.418 176.000 -0.315 0.000 0.976 131 Q CA 3.104 58.650 55.803 -0.428 0.000 0.875 131 Q CB -0.123 28.448 28.738 -0.278 0.000 0.927 131 Q HN 0.240 8.293 8.270 -0.361 0.000 0.450 132 G N -1.974 106.702 108.800 -0.207 0.000 2.625 132 G HA2 -0.229 nan 3.960 nan 0.000 0.214 132 G HA3 -0.229 nan 3.960 nan 0.000 0.214 132 G C 0.048 175.014 174.900 0.111 0.000 1.132 132 G CA 0.143 45.215 45.100 -0.047 0.000 0.782 132 G HN 0.033 8.151 8.290 -0.239 0.028 0.538 133 W N -0.458 120.751 121.300 -0.151 0.000 2.678 133 W HA -0.033 nan 4.660 nan 0.000 0.256 133 W C -0.187 176.326 176.519 -0.010 0.000 1.280 133 W CA -1.258 56.071 57.345 -0.027 0.000 1.345 133 W CB 0.105 29.617 29.460 0.087 0.000 1.118 133 W HN -0.402 7.535 8.180 -0.126 0.167 0.629 134 D N 0.814 121.179 120.400 -0.058 0.000 2.551 134 D HA 0.064 nan 4.640 nan 0.000 0.223 134 D C 1.161 177.523 176.300 0.104 0.000 1.144 134 D CA -1.072 52.960 54.000 0.053 0.000 1.025 134 D CB -1.377 39.324 40.800 -0.165 0.000 1.085 134 D HN -0.583 7.495 8.370 -0.252 0.141 0.506 135 L N 4.223 125.540 121.223 0.156 0.000 2.043 135 L HA -0.354 nan 4.340 nan 0.000 0.212 135 L C 1.213 178.132 176.870 0.081 0.000 1.075 135 L CA 2.500 57.404 54.840 0.107 0.000 0.752 135 L CB -0.400 41.722 42.059 0.105 0.000 0.891 135 L HN -0.226 8.147 8.230 0.222 -0.009 0.432 136 N N -3.016 115.740 118.700 0.094 0.000 2.268 136 N HA -0.010 nan 4.740 nan 0.000 0.204 136 N C -0.511 175.039 175.510 0.066 0.000 1.124 136 N CA -0.752 52.339 53.050 0.069 0.000 0.838 136 N CB 0.010 38.535 38.487 0.063 0.000 0.994 136 N HN -0.494 8.225 8.380 0.125 -0.264 0.489 137 K N -2.733 117.709 120.400 0.069 0.000 2.975 137 K HA -0.368 nan 4.320 nan 0.000 0.257 137 K C -0.504 176.136 176.600 0.067 0.000 1.005 137 K CA 1.173 57.491 56.287 0.052 0.000 0.738 137 K CB -1.719 30.797 32.500 0.026 0.000 1.236 137 K HN 0.018 8.123 8.250 0.075 0.191 0.483 138 D N -2.700 117.760 120.400 0.100 0.000 2.340 138 D HA -0.010 nan 4.640 nan 0.000 0.217 138 D C 1.224 177.597 176.300 0.122 0.000 1.081 138 D CA -0.690 53.365 54.000 0.092 0.000 0.842 138 D CB -0.587 40.261 40.800 0.080 0.000 0.934 138 D HN -0.475 8.239 8.370 0.122 -0.271 0.511 139 G N 0.807 109.713 108.800 0.176 0.000 2.212 139 G HA2 -0.522 nan 3.960 nan 0.000 0.266 139 G HA3 -0.522 nan 3.960 nan 0.000 0.266 139 G C -0.865 174.225 174.900 0.316 0.000 0.978 139 G CA 0.545 45.784 45.100 0.232 0.000 0.632 139 G HN 0.170 8.778 8.290 0.171 -0.216 0.537 140 K N -0.370 120.185 120.400 0.260 0.000 2.156 140 K HA 0.421 nan 4.320 nan 0.000 0.254 140 K C -0.686 175.971 176.600 0.095 0.000 0.950 140 K CA -1.763 54.605 56.287 0.135 0.000 0.849 140 K CB 1.994 34.535 32.500 0.069 0.000 1.100 140 K HN -0.532 8.064 8.250 0.233 -0.206 0.434 141 I N 3.320 123.761 120.570 -0.215 0.000 2.352 141 I HA -0.098 nan 4.170 nan 0.000 0.290 141 I C -1.252 174.842 176.117 -0.039 0.000 1.036 141 I CA -0.389 60.678 61.300 -0.388 0.000 1.336 141 I CB 0.262 37.837 38.000 -0.708 0.000 1.407 141 I HN 0.493 8.562 8.210 -0.236 0.000 0.497 142 Q N 7.863 127.681 119.800 0.031 0.000 2.322 142 Q HA 0.489 nan 4.340 nan 0.000 0.256 142 Q C -1.510 174.489 176.000 -0.002 0.000 0.960 142 Q CA -0.657 55.141 55.803 -0.008 0.000 0.934 142 Q CB 0.561 29.291 28.738 -0.014 0.000 1.200 142 Q HN -0.029 8.549 8.270 0.082 -0.258 0.435 143 Y N 0.360 120.569 120.300 -0.152 0.000 2.605 143 Y HA 0.905 nan 4.550 nan 0.000 0.343 143 Y C -2.523 173.246 175.900 -0.219 0.000 1.036 143 Y CA -2.959 55.044 58.100 -0.162 0.000 1.065 143 Y CB 3.127 41.487 38.460 -0.166 0.000 1.288 143 Y HN 0.675 8.695 8.280 -0.432 0.000 0.481 144 V N -5.726 114.080 119.914 -0.179 0.000 2.815 144 V HA 0.888 nan 4.120 nan 0.000 0.314 144 V C -2.430 173.654 176.094 -0.017 0.000 1.064 144 V CA -3.213 58.856 62.300 -0.385 0.000 0.952 144 V CB 2.258 33.716 31.823 -0.608 0.000 1.020 144 V HN 0.288 8.480 8.190 0.004 0.000 0.439 145 L N 2.089 123.294 121.223 -0.030 0.000 2.410 145 L HA 0.852 nan 4.340 nan 0.000 0.270 145 L C -2.101 174.897 176.870 0.214 0.000 0.983 145 L CA -1.216 53.715 54.840 0.151 0.000 0.822 145 L CB 3.747 45.920 42.059 0.191 0.000 1.285 145 L HN 0.387 8.474 8.230 -0.238 0.000 0.409 146 L N 5.260 126.604 121.223 0.201 0.000 2.262 146 L HA 0.450 nan 4.340 nan 0.000 0.288 146 L C -1.867 175.022 176.870 0.032 0.000 1.035 146 L CA -0.993 53.940 54.840 0.155 0.000 0.820 146 L CB 0.503 42.639 42.059 0.129 0.000 1.204 146 L HN 0.641 8.971 8.230 0.167 0.000 0.424 147 K N 4.601 124.983 120.400 -0.030 0.000 2.118 147 K HA 0.486 nan 4.320 nan 0.000 0.267 147 K C -0.123 176.262 176.600 -0.358 0.000 0.991 147 K CA -1.526 54.671 56.287 -0.150 0.000 0.916 147 K CB 3.133 35.566 32.500 -0.111 0.000 1.041 147 K HN 0.355 8.610 8.250 0.008 0.000 0.455 148 G N 1.964 110.346 108.800 -0.697 0.000 2.485 148 G HA2 0.003 nan 3.960 nan 0.000 0.260 148 G HA3 0.003 nan 3.960 nan 0.000 0.260 148 G C -1.497 172.775 174.900 -1.047 0.000 1.459 148 G CA -1.442 42.712 45.100 -1.577 0.000 1.060 148 G HN 0.079 8.369 8.290 -0.558 -0.334 0.546 149 E N 0.020 119.537 120.200 -1.139 0.000 2.415 149 E HA -0.032 nan 4.350 nan 0.000 0.263 149 E C -1.613 174.863 176.600 -0.206 0.000 0.995 149 E CA -1.384 54.775 56.400 -0.402 0.000 0.915 149 E CB -0.187 29.462 29.700 -0.085 0.000 0.951 149 E HN 0.179 7.338 8.360 -2.002 0.000 0.449 150 P HA -0.377 nan 4.420 nan 0.000 0.264 150 P C -0.204 177.090 177.300 -0.010 0.000 1.193 150 P CA 1.011 64.072 63.100 -0.066 0.000 0.763 150 P CB -0.309 31.359 31.700 -0.054 0.000 0.810 151 G N 5.080 113.886 108.800 0.009 0.000 2.225 151 G HA2 -0.469 nan 3.960 nan 0.000 0.254 151 G HA3 -0.469 nan 3.960 nan 0.000 0.254 151 G C -0.336 174.612 174.900 0.080 0.000 0.988 151 G CA -0.100 45.016 45.100 0.026 0.000 0.625 151 G HN 0.692 9.361 8.290 -0.004 -0.382 0.527 152 H N 4.860 123.940 119.070 0.017 0.000 2.803 152 H HA 0.242 nan 4.556 nan 0.000 0.330 152 H C -1.150 174.234 175.328 0.093 0.000 1.057 152 H CA -0.991 55.107 56.048 0.083 0.000 1.458 152 H CB 1.007 30.901 29.762 0.220 0.000 1.470 152 H HN -0.467 7.844 8.280 0.169 0.070 0.560 153 P HA -0.329 nan 4.420 nan 0.000 0.216 153 P C 1.224 178.703 177.300 0.297 0.000 1.154 153 P CA 2.916 66.110 63.100 0.156 0.000 0.865 153 P CB 0.220 31.932 31.700 0.019 0.000 0.789 154 D N -2.830 117.904 120.400 0.557 0.000 2.149 154 D HA -0.189 nan 4.640 nan 0.000 0.201 154 D C 1.695 178.195 176.300 0.333 0.000 0.972 154 D CA 3.091 57.340 54.000 0.416 0.000 0.835 154 D CB -0.539 40.510 40.800 0.416 0.000 0.966 154 D HN -0.345 8.594 8.370 0.947 0.000 0.476 155 A N 0.014 123.023 122.820 0.315 0.000 1.877 155 A HA -0.276 nan 4.320 nan 0.000 0.216 155 A C 2.290 179.900 177.584 0.043 0.000 1.186 155 A CA 3.263 55.323 52.037 0.038 0.000 0.620 155 A CB -0.704 18.159 19.000 -0.229 0.000 0.822 155 A HN -0.534 7.874 8.150 0.431 0.000 0.443 156 E N -2.011 118.238 120.200 0.082 0.000 2.072 156 E HA -0.319 nan 4.350 nan 0.000 0.191 156 E C 2.452 179.094 176.600 0.071 0.000 0.985 156 E CA 2.811 59.241 56.400 0.050 0.000 0.801 156 E CB -0.294 29.439 29.700 0.055 0.000 0.750 156 E HN -0.087 8.353 8.360 0.134 0.000 0.452 157 A N -0.737 122.168 122.820 0.142 0.000 1.898 157 A HA -0.238 nan 4.320 nan 0.000 0.216 157 A C 2.338 180.050 177.584 0.212 0.000 1.181 157 A CA 3.000 55.178 52.037 0.236 0.000 0.620 157 A CB -0.595 18.546 19.000 0.234 0.000 0.819 157 A HN -0.225 8.020 8.150 0.158 0.000 0.442 158 R N -2.247 118.323 120.500 0.117 0.000 2.096 158 R HA -0.359 nan 4.340 nan 0.000 0.235 158 R C 2.737 179.045 176.300 0.013 0.000 1.127 158 R CA 3.938 60.070 56.100 0.054 0.000 0.968 158 R CB -0.082 30.243 30.300 0.042 0.000 0.861 158 R HN -0.035 8.309 8.270 0.123 0.000 0.440 159 T N 2.030 116.581 114.554 -0.005 0.000 2.737 159 T HA -0.183 nan 4.350 nan 0.000 0.265 159 T C 2.133 176.779 174.700 -0.090 0.000 1.038 159 T CA 4.694 66.769 62.100 -0.042 0.000 1.144 159 T CB -0.443 68.402 68.868 -0.037 0.000 0.866 159 T HN -0.271 7.977 8.240 0.013 0.000 0.434 160 T N 4.845 119.318 114.554 -0.134 0.000 2.701 160 T HA -0.206 nan 4.350 nan 0.000 0.263 160 T C 1.891 176.347 174.700 -0.406 0.000 1.040 160 T CA 4.991 66.907 62.100 -0.307 0.000 1.147 160 T CB -0.248 68.331 68.868 -0.481 0.000 0.865 160 T HN -0.363 7.825 8.240 -0.087 0.000 0.426 161 Y N -0.916 119.349 120.300 -0.059 0.000 2.519 161 Y HA -0.054 nan 4.550 nan 0.000 0.287 161 Y C 2.008 177.847 175.900 -0.102 0.000 1.128 161 Y CA 3.144 61.203 58.100 -0.069 0.000 1.282 161 Y CB -0.400 38.027 38.460 -0.055 0.000 1.027 161 Y HN -0.051 8.191 8.280 -0.063 0.000 0.551 162 V N 0.789 120.682 119.914 -0.035 0.000 2.358 162 V HA -0.372 nan 4.120 nan 0.000 0.246 162 V C 1.075 177.053 176.094 -0.193 0.000 1.047 162 V CA 3.767 65.995 62.300 -0.120 0.000 1.035 162 V CB -0.627 31.097 31.823 -0.164 0.000 0.658 162 V HN -0.426 7.741 8.190 -0.039 0.000 0.452 163 V N 0.268 120.050 119.914 -0.220 0.000 2.323 163 V HA -0.391 nan 4.120 nan 0.000 0.244 163 V C 1.651 177.648 176.094 -0.163 0.000 1.041 163 V CA 4.377 66.530 62.300 -0.245 0.000 1.025 163 V CB -0.995 30.701 31.823 -0.211 0.000 0.656 163 V HN -0.508 7.565 8.190 -0.196 0.000 0.451 164 K N -0.826 119.491 120.400 -0.137 0.000 2.044 164 K HA -0.408 nan 4.320 nan 0.000 0.210 164 K C 2.061 178.641 176.600 -0.034 0.000 1.049 164 K CA 3.465 59.700 56.287 -0.087 0.000 0.927 164 K CB -0.504 31.925 32.500 -0.118 0.000 0.713 164 K HN -0.301 7.845 8.250 -0.173 0.000 0.443 165 E N -0.613 119.579 120.200 -0.013 0.000 2.077 165 E HA -0.242 nan 4.350 nan 0.000 0.193 165 E C 2.525 179.089 176.600 -0.060 0.000 0.989 165 E CA 2.587 58.977 56.400 -0.016 0.000 0.800 165 E CB -0.517 29.176 29.700 -0.011 0.000 0.746 165 E HN -0.482 7.878 8.360 0.000 0.000 0.452 166 L N -1.346 119.807 121.223 -0.116 0.000 2.017 166 L HA -0.455 nan 4.340 nan 0.000 0.208 166 L C 2.114 178.920 176.870 -0.108 0.000 1.073 166 L CA 3.384 58.135 54.840 -0.148 0.000 0.745 166 L CB -0.351 41.559 42.059 -0.249 0.000 0.894 166 L HN -0.479 7.668 8.230 -0.138 0.000 0.432 167 N N -0.331 118.312 118.700 -0.095 0.000 2.166 167 N HA -0.322 nan 4.740 nan 0.000 0.186 167 N C 2.734 178.221 175.510 -0.037 0.000 1.019 167 N CA 2.897 55.909 53.050 -0.064 0.000 0.856 167 N CB -0.125 38.326 38.487 -0.060 0.000 0.993 167 N HN 0.005 8.319 8.380 -0.110 0.000 0.426 168 D N 1.097 121.480 120.400 -0.029 0.000 2.224 168 D HA -0.100 nan 4.640 nan 0.000 0.205 168 D C 1.233 177.527 176.300 -0.009 0.000 0.965 168 D CA 2.489 56.482 54.000 -0.011 0.000 0.852 168 D CB -0.392 40.410 40.800 0.002 0.000 0.947 168 D HN 0.093 8.443 8.370 -0.033 0.000 0.494 169 K N -3.085 117.305 120.400 -0.017 0.000 2.551 169 K HA 0.026 nan 4.320 nan 0.000 0.192 169 K C 0.498 177.099 176.600 0.001 0.000 1.027 169 K CA -0.592 55.691 56.287 -0.006 0.000 1.059 169 K CB -0.488 32.006 32.500 -0.010 0.000 0.831 169 K HN -0.373 7.774 8.250 -0.030 0.085 0.508 170 G N -1.195 107.602 108.800 -0.005 0.000 2.132 170 G HA2 -0.404 nan 3.960 nan 0.000 0.234 170 G HA3 -0.404 nan 3.960 nan 0.000 0.234 170 G C -0.691 174.214 174.900 0.007 0.000 0.989 170 G CA 0.312 45.416 45.100 0.005 0.000 0.676 170 G HN -0.306 7.765 8.290 -0.015 0.210 0.522 171 I N 1.737 122.291 120.570 -0.026 0.000 2.355 171 I HA 0.033 nan 4.170 nan 0.000 0.288 171 I C -1.103 174.961 176.117 -0.088 0.000 0.999 171 I CA -0.788 60.480 61.300 -0.053 0.000 1.163 171 I CB 0.681 38.597 38.000 -0.140 0.000 1.316 171 I HN -0.278 7.905 8.210 -0.045 0.000 0.454 172 Q N 6.699 126.470 119.800 -0.047 0.000 2.306 172 Q HA 0.084 nan 4.340 nan 0.000 0.241 172 Q C -1.048 174.907 176.000 -0.075 0.000 0.948 172 Q CA 0.293 56.069 55.803 -0.044 0.000 0.886 172 Q CB 1.444 30.178 28.738 -0.006 0.000 1.227 172 Q HN 0.338 8.605 8.270 -0.005 0.000 0.457 173 T N -3.704 110.825 114.554 -0.042 0.000 2.903 173 T HA 0.646 nan 4.350 nan 0.000 0.299 173 T C -1.712 173.031 174.700 0.072 0.000 1.093 173 T CA -2.386 59.722 62.100 0.014 0.000 1.002 173 T CB 2.683 71.552 68.868 0.001 0.000 1.127 173 T HN 0.038 8.262 8.240 -0.026 0.000 0.488 174 E N 2.330 122.582 120.200 0.086 0.000 2.281 174 E HA 0.282 nan 4.350 nan 0.000 0.266 174 E C -2.072 174.334 176.600 -0.325 0.000 0.893 174 E CA -1.061 55.300 56.400 -0.063 0.000 0.798 174 E CB 3.360 33.015 29.700 -0.075 0.000 1.245 174 E HN 0.545 8.990 8.360 0.142 0.000 0.410 175 Q N 7.168 126.691 119.800 -0.461 0.000 2.296 175 Q HA 0.035 nan 4.340 nan 0.000 0.263 175 Q C -0.520 175.132 176.000 -0.580 0.000 1.026 175 Q CA 0.592 55.846 55.803 -0.915 0.000 0.912 175 Q CB 0.127 28.539 28.738 -0.544 0.000 1.198 175 Q HN 0.628 8.757 8.270 -0.234 0.000 0.407 176 L N 6.788 127.629 121.223 -0.636 0.000 2.249 176 L HA 0.114 nan 4.340 nan 0.000 0.207 176 L C -0.458 176.113 176.870 -0.500 0.000 1.090 176 L CA 0.864 55.431 54.840 -0.456 0.000 0.802 176 L CB 0.967 42.777 42.059 -0.415 0.000 0.947 176 L HN 1.000 8.730 8.230 -0.832 0.000 0.453 177 A N -4.176 118.251 122.820 -0.655 0.000 2.599 177 A HA 0.321 nan 4.320 nan 0.000 0.294 177 A C -2.615 174.627 177.584 -0.570 0.000 1.055 177 A CA 0.050 51.691 52.037 -0.660 0.000 0.683 177 A CB 2.905 21.180 19.000 -1.208 0.000 1.278 177 A HN -0.803 6.911 8.150 -0.726 0.000 0.412 178 L N -0.358 120.737 121.223 -0.214 0.000 2.526 178 L HA 0.701 nan 4.340 nan 0.000 0.263 178 L C -2.096 174.895 176.870 0.202 0.000 0.943 178 L CA 0.143 54.987 54.840 0.007 0.000 0.859 178 L CB 2.604 44.648 42.059 -0.025 0.000 1.313 178 L HN 0.217 8.376 8.230 -0.119 0.000 0.406 179 D N 4.260 124.851 120.400 0.318 0.000 2.599 179 D HA 0.239 nan 4.640 nan 0.000 0.252 179 D C -2.253 174.086 176.300 0.065 0.000 1.232 179 D CA -0.754 53.357 54.000 0.184 0.000 0.819 179 D CB 4.434 45.356 40.800 0.204 0.000 1.401 179 D HN 0.279 8.877 8.370 0.380 0.000 0.429 180 T N 0.205 114.745 114.554 -0.023 0.000 2.856 180 T HA 0.348 nan 4.350 nan 0.000 0.292 180 T C -0.915 173.719 174.700 -0.109 0.000 0.980 180 T CA -0.836 61.206 62.100 -0.095 0.000 1.091 180 T CB 0.606 69.398 68.868 -0.126 0.000 0.936 180 T HN -0.048 8.181 8.240 -0.018 0.000 0.503 181 A N 8.127 130.868 122.820 -0.133 0.000 2.606 181 A HA 0.451 nan 4.320 nan 0.000 0.290 181 A C -0.635 176.892 177.584 -0.096 0.000 1.174 181 A CA -0.937 51.036 52.037 -0.106 0.000 0.958 181 A CB 1.094 20.041 19.000 -0.088 0.000 1.194 181 A HN 0.705 8.755 8.150 -0.167 0.000 0.526 182 M N -2.723 116.765 119.600 -0.187 0.000 2.393 182 M HA -0.520 nan 4.480 nan 0.000 0.201 182 M C -0.940 175.350 176.300 -0.017 0.000 0.403 182 M CA 0.791 55.980 55.300 -0.184 0.000 0.471 182 M CB -3.087 29.496 32.600 -0.029 0.000 1.669 182 M HN 0.051 8.141 8.290 -0.233 0.061 0.864 183 W N -8.836 112.475 121.300 0.018 0.000 2.589 183 W HA -0.448 nan 4.660 nan 0.000 0.272 183 W C -1.404 175.142 176.519 0.045 0.000 1.060 183 W CA -0.067 57.297 57.345 0.031 0.000 0.533 183 W CB -2.061 27.438 29.460 0.066 0.000 2.084 183 W HN -0.351 7.632 8.180 -0.299 0.017 1.371 184 D N -1.749 118.772 120.400 0.203 0.000 2.168 184 D HA 0.283 nan 4.640 nan 0.000 0.246 184 D C 0.652 177.000 176.300 0.080 0.000 1.050 184 D CA -1.212 52.869 54.000 0.135 0.000 0.857 184 D CB 2.620 43.479 40.800 0.098 0.000 1.169 184 D HN -0.459 7.826 8.370 0.129 0.163 0.453 185 T N 6.718 121.316 114.554 0.073 0.000 2.674 185 T HA -0.244 nan 4.350 nan 0.000 0.265 185 T C 1.353 176.065 174.700 0.019 0.000 1.039 185 T CA 5.069 67.197 62.100 0.046 0.000 1.150 185 T CB -0.117 68.777 68.868 0.044 0.000 0.864 185 T HN 0.640 8.931 8.240 0.084 0.000 0.427 186 A N 0.552 123.381 122.820 0.016 0.000 1.902 186 A HA -0.235 nan 4.320 nan 0.000 0.217 186 A C 2.172 179.742 177.584 -0.022 0.000 1.181 186 A CA 2.898 54.934 52.037 -0.002 0.000 0.623 186 A CB -0.847 18.154 19.000 0.003 0.000 0.818 186 A HN -0.008 8.206 8.150 0.027 -0.048 0.443 187 Q N -1.201 118.585 119.800 -0.022 0.000 2.124 187 Q HA -0.371 nan 4.340 nan 0.000 0.202 187 Q C 2.463 178.406 176.000 -0.094 0.000 0.977 187 Q CA 2.973 58.743 55.803 -0.054 0.000 0.850 187 Q CB 0.003 28.715 28.738 -0.044 0.000 0.901 187 Q HN -0.148 8.444 8.270 -0.002 -0.323 0.429 188 A N -0.195 122.584 122.820 -0.069 0.000 1.898 188 A HA -0.289 nan 4.320 nan 0.000 0.216 188 A C 1.541 179.058 177.584 -0.111 0.000 1.181 188 A CA 3.145 55.126 52.037 -0.092 0.000 0.620 188 A CB -0.822 18.163 19.000 -0.025 0.000 0.819 188 A HN -0.173 7.958 8.150 -0.031 0.000 0.442 189 K N -1.317 119.043 120.400 -0.067 0.000 2.063 189 K HA -0.400 nan 4.320 nan 0.000 0.208 189 K C 1.947 178.492 176.600 -0.092 0.000 1.048 189 K CA 3.604 59.858 56.287 -0.056 0.000 0.928 189 K CB -0.122 32.364 32.500 -0.024 0.000 0.713 189 K HN -0.170 8.055 8.250 -0.042 0.000 0.442 190 D N -1.046 119.290 120.400 -0.107 0.000 2.117 190 D HA -0.210 nan 4.640 nan 0.000 0.197 190 D C 2.682 178.840 176.300 -0.236 0.000 0.987 190 D CA 3.319 57.240 54.000 -0.131 0.000 0.829 190 D CB -0.414 40.320 40.800 -0.109 0.000 0.961 190 D HN -0.448 7.870 8.370 -0.088 0.000 0.460 191 K N -0.637 119.553 120.400 -0.351 0.000 2.057 191 K HA -0.227 nan 4.320 nan 0.000 0.206 191 K C 2.350 178.443 176.600 -0.845 0.000 1.050 191 K CA 2.832 58.713 56.287 -0.677 0.000 0.935 191 K CB -0.035 31.993 32.500 -0.787 0.000 0.715 191 K HN -0.416 7.663 8.250 -0.285 0.000 0.439 192 M N 0.236 119.550 119.600 -0.477 0.000 2.132 192 M HA -0.321 nan 4.480 nan 0.000 0.263 192 M C 1.396 177.613 176.300 -0.139 0.000 1.065 192 M CA 2.416 57.603 55.300 -0.189 0.000 1.122 192 M CB -0.396 32.174 32.600 -0.051 0.000 1.365 192 M HN 0.149 8.224 8.290 -0.358 0.000 0.411 193 D N -0.421 119.895 120.400 -0.140 0.000 2.123 193 D HA -0.342 nan 4.640 nan 0.000 0.196 193 D C 1.841 178.103 176.300 -0.064 0.000 0.992 193 D CA 3.629 57.589 54.000 -0.067 0.000 0.833 193 D CB -0.099 40.708 40.800 0.012 0.000 0.954 193 D HN 0.067 8.352 8.370 -0.142 0.000 0.455 194 A N -0.511 122.233 122.820 -0.126 0.000 1.877 194 A HA -0.195 nan 4.320 nan 0.000 0.216 194 A C 3.009 180.613 177.584 0.034 0.000 1.186 194 A CA 2.891 54.876 52.037 -0.085 0.000 0.620 194 A CB -0.721 18.165 19.000 -0.189 0.000 0.822 194 A HN -0.262 7.768 8.150 -0.199 0.000 0.443 195 W N -2.192 119.067 121.300 -0.068 0.000 2.363 195 W HA -0.200 nan 4.660 nan 0.000 0.296 195 W C 2.642 179.096 176.519 -0.107 0.000 1.212 195 W CA 1.758 59.055 57.345 -0.079 0.000 1.260 195 W CB -0.748 28.663 29.460 -0.082 0.000 1.131 195 W HN -0.333 7.751 8.180 -0.161 0.000 0.530 196 L N -3.797 117.439 121.223 0.021 0.000 2.551 196 L HA -0.275 nan 4.340 nan 0.000 0.228 196 L C 0.672 177.507 176.870 -0.057 0.000 1.153 196 L CA 1.616 56.349 54.840 -0.177 0.000 0.851 196 L CB -0.678 40.963 42.059 -0.696 0.000 0.959 196 L HN -0.004 8.224 8.230 -0.002 0.000 0.451 197 S N -2.932 112.797 115.700 0.048 0.000 2.539 197 S HA 0.030 nan 4.470 nan 0.000 0.221 197 S C -0.449 174.199 174.600 0.080 0.000 0.987 197 S CA 0.265 58.533 58.200 0.113 0.000 0.929 197 S CB 0.644 63.919 63.200 0.125 0.000 0.832 197 S HN -0.648 7.494 8.310 0.044 0.194 0.492 198 G N 1.013 109.859 108.800 0.077 0.000 2.705 198 G HA2 0.471 nan 3.960 nan 0.000 0.299 198 G HA3 0.471 nan 3.960 nan 0.000 0.299 198 G C -2.156 172.769 174.900 0.042 0.000 1.315 198 G CA -1.929 43.211 45.100 0.066 0.000 1.045 198 G HN -0.761 7.408 8.290 0.081 0.169 0.517 199 P HA -0.057 nan 4.420 nan 0.000 0.222 199 P C 0.258 177.553 177.300 -0.007 0.000 1.147 199 P CA 1.537 64.643 63.100 0.009 0.000 0.790 199 P CB 0.325 32.026 31.700 0.003 0.000 0.780 200 N N -3.552 115.135 118.700 -0.021 0.000 2.336 200 N HA 0.055 nan 4.740 nan 0.000 0.189 200 N C 0.835 176.321 175.510 -0.040 0.000 1.113 200 N CA 0.531 53.549 53.050 -0.052 0.000 0.858 200 N CB -0.215 38.202 38.487 -0.116 0.000 0.970 200 N HN 0.104 8.436 8.380 -0.010 0.042 0.471 201 A N 1.043 123.858 122.820 -0.009 0.000 1.917 201 A HA -0.310 nan 4.320 nan 0.000 0.219 201 A C 1.162 178.743 177.584 -0.003 0.000 1.182 201 A CA 3.333 55.368 52.037 -0.003 0.000 0.633 201 A CB -0.533 18.476 19.000 0.015 0.000 0.819 201 A HN -0.388 7.705 8.150 0.006 0.061 0.448 202 N N -4.751 113.952 118.700 0.004 0.000 2.457 202 N HA -0.189 nan 4.740 nan 0.000 0.180 202 N C 1.074 176.589 175.510 0.008 0.000 1.050 202 N CA 1.928 54.985 53.050 0.012 0.000 0.906 202 N CB -0.514 37.983 38.487 0.017 0.000 0.968 202 N HN 0.393 8.776 8.380 0.005 0.000 0.445 203 K N -1.652 118.741 120.400 -0.010 0.000 2.393 203 K HA 0.023 nan 4.320 nan 0.000 0.193 203 K C -0.253 176.337 176.600 -0.018 0.000 1.026 203 K CA -0.406 55.874 56.287 -0.012 0.000 1.064 203 K CB 0.519 32.998 32.500 -0.034 0.000 0.833 203 K HN -0.441 7.628 8.250 -0.022 0.168 0.521 204 I N 0.762 121.313 120.570 -0.032 0.000 2.517 204 I HA -0.356 nan 4.170 nan 0.000 0.285 204 I C -0.457 175.665 176.117 0.008 0.000 1.106 204 I CA 1.239 62.515 61.300 -0.039 0.000 1.402 204 I CB -0.291 37.677 38.000 -0.054 0.000 1.399 204 I HN -0.941 7.201 8.210 -0.031 0.049 0.535 205 E N 7.070 127.295 120.200 0.042 0.000 2.330 205 E HA 0.106 nan 4.350 nan 0.000 0.200 205 E C -0.351 176.283 176.600 0.058 0.000 0.922 205 E CA 0.632 57.095 56.400 0.105 0.000 0.935 205 E CB 1.723 31.579 29.700 0.259 0.000 0.917 205 E HN 0.111 8.489 8.360 0.030 0.000 0.491 206 V N -0.162 119.783 119.914 0.052 0.000 2.760 206 V HA 0.247 nan 4.120 nan 0.000 0.309 206 V C -1.997 174.138 176.094 0.068 0.000 1.077 206 V CA -0.732 61.592 62.300 0.040 0.000 0.910 206 V CB 3.578 35.437 31.823 0.060 0.000 1.008 206 V HN -0.633 7.595 8.190 0.063 0.000 0.424 207 V N 5.901 125.860 119.914 0.075 0.000 2.370 207 V HA 0.669 nan 4.120 nan 0.000 0.283 207 V C -1.125 175.060 176.094 0.153 0.000 1.023 207 V CA -1.256 61.106 62.300 0.104 0.000 0.857 207 V CB 0.826 32.698 31.823 0.082 0.000 0.985 207 V HN 0.565 8.785 8.190 0.049 0.000 0.443 208 I N 7.635 128.286 120.570 0.135 0.000 2.339 208 I HA 0.636 nan 4.170 nan 0.000 0.290 208 I C -2.082 174.099 176.117 0.107 0.000 0.994 208 I CA -1.011 60.348 61.300 0.098 0.000 1.191 208 I CB 1.531 39.518 38.000 -0.022 0.000 1.343 208 I HN 0.488 8.788 8.210 0.149 0.000 0.458 209 A N 7.075 129.959 122.820 0.107 0.000 2.350 209 A HA 0.488 nan 4.320 nan 0.000 0.324 209 A C -0.932 176.705 177.584 0.087 0.000 1.118 209 A CA -2.041 50.055 52.037 0.097 0.000 0.783 209 A CB 1.451 20.512 19.000 0.100 0.000 1.236 209 A HN 0.631 8.856 8.150 0.125 0.000 0.457 210 N N 1.184 119.936 118.700 0.087 0.000 2.381 210 N HA -0.361 nan 4.740 nan 0.000 0.182 210 N C -1.223 174.425 175.510 0.230 0.000 1.025 210 N CA 2.433 55.561 53.050 0.131 0.000 0.888 210 N CB 0.443 38.982 38.487 0.086 0.000 0.965 210 N HN 0.573 8.989 8.380 0.061 0.000 0.438 211 N N -4.408 114.429 118.700 0.229 0.000 2.853 211 N HA 0.213 nan 4.740 nan 0.000 0.258 211 N C -0.889 174.690 175.510 0.115 0.000 1.444 211 N CA -0.837 52.313 53.050 0.166 0.000 0.837 211 N CB 2.135 40.752 38.487 0.218 0.000 1.489 211 N HN -0.838 7.644 8.380 0.203 0.020 0.529 212 D N 0.300 120.743 120.400 0.072 0.000 2.149 212 D HA -0.157 nan 4.640 nan 0.000 0.201 212 D C 1.265 177.610 176.300 0.074 0.000 0.972 212 D CA 3.902 57.938 54.000 0.060 0.000 0.835 212 D CB -0.182 40.645 40.800 0.045 0.000 0.966 212 D HN 0.188 8.584 8.370 0.043 0.000 0.476 213 A N -0.623 122.257 122.820 0.100 0.000 1.902 213 A HA -0.214 nan 4.320 nan 0.000 0.217 213 A C 2.635 180.276 177.584 0.094 0.000 1.181 213 A CA 2.934 55.031 52.037 0.101 0.000 0.623 213 A CB -0.658 18.420 19.000 0.130 0.000 0.818 213 A HN 0.142 8.359 8.150 0.112 0.000 0.443 214 M N -1.535 118.135 119.600 0.117 0.000 2.200 214 M HA -0.346 nan 4.480 nan 0.000 0.265 214 M C 1.935 178.273 176.300 0.064 0.000 1.066 214 M CA 3.590 58.942 55.300 0.086 0.000 1.127 214 M CB 0.063 32.721 32.600 0.096 0.000 1.379 214 M HN 0.019 8.756 8.290 0.156 -0.354 0.420 215 A N 0.240 123.101 122.820 0.068 0.000 1.940 215 A HA -0.364 nan 4.320 nan 0.000 0.219 215 A C 2.031 179.631 177.584 0.027 0.000 1.176 215 A CA 3.177 55.241 52.037 0.046 0.000 0.631 215 A CB -0.939 18.083 19.000 0.036 0.000 0.814 215 A HN -0.055 8.145 8.150 0.083 0.000 0.446 216 M N -2.792 116.826 119.600 0.030 0.000 2.175 216 M HA -0.400 nan 4.480 nan 0.000 0.264 216 M C 2.520 178.831 176.300 0.019 0.000 1.063 216 M CA 3.850 59.163 55.300 0.022 0.000 1.119 216 M CB -0.083 32.534 32.600 0.029 0.000 1.377 216 M HN 0.302 8.617 8.290 0.041 0.000 0.415 217 G N -1.718 107.095 108.800 0.022 0.000 2.402 217 G HA2 -0.331 nan 3.960 nan 0.000 0.216 217 G HA3 -0.331 nan 3.960 nan 0.000 0.216 217 G C 0.380 175.283 174.900 0.005 0.000 1.162 217 G CA 1.790 46.897 45.100 0.011 0.000 0.777 217 G HN -0.402 7.907 8.290 0.032 0.000 0.539 218 A N 1.476 124.303 122.820 0.012 0.000 1.933 218 A HA -0.187 nan 4.320 nan 0.000 0.218 218 A C 2.118 179.709 177.584 0.013 0.000 1.175 218 A CA 3.080 55.128 52.037 0.018 0.000 0.628 218 A CB -0.693 18.334 19.000 0.045 0.000 0.814 218 A HN -0.256 7.907 8.150 0.021 0.000 0.444 219 V N -1.139 118.779 119.914 0.007 0.000 2.407 219 V HA -0.517 nan 4.120 nan 0.000 0.248 219 V C 2.200 178.301 176.094 0.011 0.000 1.055 219 V CA 4.646 66.945 62.300 0.000 0.000 1.049 219 V CB -0.973 30.845 31.823 -0.008 0.000 0.662 219 V HN 0.198 8.393 8.190 0.008 0.000 0.455 220 E N -0.836 119.373 120.200 0.015 0.000 2.072 220 E HA -0.393 nan 4.350 nan 0.000 0.191 220 E C 2.211 178.835 176.600 0.040 0.000 0.985 220 E CA 3.314 59.728 56.400 0.023 0.000 0.801 220 E CB -0.281 29.430 29.700 0.018 0.000 0.750 220 E HN -0.356 8.011 8.360 0.012 0.000 0.452 221 A N -0.057 122.785 122.820 0.037 0.000 1.902 221 A HA -0.218 nan 4.320 nan 0.000 0.217 221 A C 2.189 179.826 177.584 0.089 0.000 1.181 221 A CA 3.074 55.150 52.037 0.065 0.000 0.623 221 A CB -0.660 18.344 19.000 0.006 0.000 0.818 221 A HN -0.266 7.896 8.150 0.020 0.000 0.443 222 L N -2.291 118.956 121.223 0.041 0.000 2.017 222 L HA -0.501 nan 4.340 nan 0.000 0.208 222 L C 2.311 179.224 176.870 0.072 0.000 1.073 222 L CA 3.087 57.951 54.840 0.039 0.000 0.745 222 L CB -0.354 41.711 42.059 0.010 0.000 0.894 222 L HN 0.215 8.459 8.230 0.024 0.000 0.432 223 K N -1.157 119.276 120.400 0.055 0.000 2.057 223 K HA -0.367 nan 4.320 nan 0.000 0.207 223 K C 2.793 179.430 176.600 0.062 0.000 1.049 223 K CA 3.453 59.769 56.287 0.048 0.000 0.931 223 K CB -0.253 32.265 32.500 0.030 0.000 0.714 223 K HN -0.091 8.183 8.250 0.041 0.000 0.440 224 A N -0.909 121.961 122.820 0.083 0.000 1.933 224 A HA -0.179 nan 4.320 nan 0.000 0.218 224 A C 1.383 178.984 177.584 0.028 0.000 1.175 224 A CA 2.629 54.700 52.037 0.057 0.000 0.628 224 A CB -0.627 18.420 19.000 0.078 0.000 0.814 224 A HN -0.217 7.986 8.150 0.088 0.000 0.444 225 H N -3.712 115.364 119.070 0.009 0.000 2.524 225 H HA 0.072 nan 4.556 nan 0.000 0.280 225 H C -0.828 174.507 175.328 0.012 0.000 1.018 225 H CA -0.310 55.745 56.048 0.012 0.000 1.165 225 H CB 0.032 29.805 29.762 0.018 0.000 1.411 225 H HN -0.561 7.916 8.280 0.327 0.000 0.569 226 N N -1.822 116.937 118.700 0.097 0.000 2.716 226 N HA -0.407 nan 4.740 nan 0.000 0.250 226 N C -0.395 175.153 175.510 0.064 0.000 1.033 226 N CA 1.990 55.077 53.050 0.062 0.000 0.727 226 N CB -1.002 37.508 38.487 0.039 0.000 0.950 226 N HN -0.113 8.113 8.380 0.083 0.204 0.541 227 K N -2.325 118.118 120.400 0.072 0.000 2.861 227 K HA 0.245 nan 4.320 nan 0.000 0.210 227 K C 0.171 176.785 176.600 0.022 0.000 1.112 227 K CA -1.247 55.069 56.287 0.048 0.000 1.076 227 K CB 0.324 32.854 32.500 0.050 0.000 0.853 227 K HN 0.019 8.301 8.250 0.088 0.020 0.463 228 S N -1.287 114.427 115.700 0.022 0.000 2.547 228 S HA -0.139 nan 4.470 nan 0.000 0.235 228 S C 0.814 175.410 174.600 -0.007 0.000 0.980 228 S CA 1.505 59.708 58.200 0.006 0.000 0.941 228 S CB -0.605 62.602 63.200 0.013 0.000 0.763 228 S HN -0.087 8.171 8.310 0.031 0.071 0.532 229 S N -0.108 115.593 115.700 0.002 0.000 2.607 229 S HA -0.032 nan 4.470 nan 0.000 0.224 229 S C 0.300 174.858 174.600 -0.069 0.000 0.969 229 S CA 0.357 58.559 58.200 0.003 0.000 0.927 229 S CB 0.176 63.400 63.200 0.040 0.000 0.772 229 S HN -0.268 8.013 8.310 0.014 0.037 0.533 230 I N 4.691 125.203 120.570 -0.096 0.000 2.396 230 I HA 0.165 nan 4.170 nan 0.000 0.289 230 I C -1.596 174.367 176.117 -0.256 0.000 1.056 230 I CA -3.143 58.056 61.300 -0.168 0.000 1.365 230 I CB -0.392 37.557 38.000 -0.085 0.000 1.407 230 I HN -0.826 7.286 8.210 -0.057 0.065 0.509 231 P HA 0.088 nan 4.420 nan 0.000 0.271 231 P C -1.994 175.117 177.300 -0.315 0.000 1.216 231 P CA -0.458 62.312 63.100 -0.549 0.000 0.771 231 P CB 0.584 31.626 31.700 -1.096 0.000 0.864 232 V N 1.700 121.405 119.914 -0.348 0.000 2.540 232 V HA 0.742 nan 4.120 nan 0.000 0.302 232 V C -0.943 174.943 176.094 -0.347 0.000 1.035 232 V CA -0.771 61.419 62.300 -0.183 0.000 0.873 232 V CB 2.321 34.079 31.823 -0.108 0.000 0.992 232 V HN 0.158 8.098 8.190 -0.416 0.000 0.428 233 F N 5.484 125.396 119.950 -0.063 0.000 2.508 233 F HA 0.799 nan 4.527 nan 0.000 0.325 233 F C -1.052 174.729 175.800 -0.031 0.000 1.090 233 F CA -1.901 56.067 58.000 -0.053 0.000 0.945 233 F CB 3.703 42.671 39.000 -0.053 0.000 1.156 233 F HN 0.640 9.109 8.300 0.282 0.000 0.463 234 G N 1.286 110.159 108.800 0.121 0.000 3.211 234 G HA2 0.323 nan 3.960 nan 0.000 0.262 234 G HA3 0.323 nan 3.960 nan 0.000 0.262 234 G C -2.126 172.802 174.900 0.047 0.000 1.352 234 G CA -1.786 43.359 45.100 0.075 0.000 1.004 234 G HN 0.021 8.368 8.290 0.094 0.000 0.559 235 V N -1.595 118.330 119.914 0.018 0.000 2.668 235 V HA 0.376 nan 4.120 nan 0.000 0.304 235 V C -1.825 174.236 176.094 -0.055 0.000 1.071 235 V CA -0.621 61.659 62.300 -0.033 0.000 0.894 235 V CB 2.702 34.486 31.823 -0.065 0.000 1.008 235 V HN -0.177 8.021 8.190 0.034 0.012 0.425 236 D N 4.279 124.644 120.400 -0.058 0.000 4.385 236 D HA -0.120 nan 4.640 nan 0.000 0.163 236 D C -0.656 175.654 176.300 0.016 0.000 0.395 236 D CA 1.493 55.443 54.000 -0.084 0.000 0.606 236 D CB 1.310 42.052 40.800 -0.097 0.000 1.628 236 D HN 0.979 9.236 8.370 -0.038 0.091 0.070 237 A N -0.215 122.605 122.820 -0.000 0.000 2.610 237 A HA -0.392 nan 4.320 nan 0.000 0.299 237 A C -0.249 177.370 177.584 0.059 0.000 1.487 237 A CA 1.096 53.130 52.037 -0.005 0.000 0.743 237 A CB -1.589 17.361 19.000 -0.084 0.000 1.070 237 A HN -0.592 7.602 8.150 -0.017 -0.054 0.439 238 L N -1.845 119.425 121.223 0.078 0.000 2.461 238 L HA 0.056 nan 4.340 nan 0.000 0.272 238 L C -0.123 176.786 176.870 0.065 0.000 1.197 238 L CA -2.051 52.846 54.840 0.095 0.000 0.836 238 L CB -0.140 41.975 42.059 0.094 0.000 1.105 238 L HN -0.325 8.258 8.230 0.062 -0.316 0.477 239 P HA -0.263 nan 4.420 nan 0.000 0.216 239 P C 1.313 178.637 177.300 0.041 0.000 1.150 239 P CA 2.680 65.812 63.100 0.052 0.000 0.843 239 P CB -0.010 31.717 31.700 0.046 0.000 0.787 240 E N -1.458 118.764 120.200 0.037 0.000 2.150 240 E HA -0.208 nan 4.350 nan 0.000 0.193 240 E C 1.658 178.272 176.600 0.023 0.000 0.985 240 E CA 3.333 59.751 56.400 0.029 0.000 0.814 240 E CB -1.277 28.441 29.700 0.030 0.000 0.752 240 E HN 0.415 8.782 8.360 0.041 0.019 0.466 241 A N -0.390 122.445 122.820 0.025 0.000 1.929 241 A HA -0.119 nan 4.320 nan 0.000 0.216 241 A C 1.934 179.519 177.584 0.002 0.000 1.176 241 A CA 2.624 54.667 52.037 0.010 0.000 0.628 241 A CB -0.630 18.377 19.000 0.012 0.000 0.816 241 A HN -0.522 7.529 8.150 0.034 0.119 0.444 242 L N -1.783 119.449 121.223 0.015 0.000 2.083 242 L HA -0.435 nan 4.340 nan 0.000 0.209 242 L C 2.119 179.003 176.870 0.023 0.000 1.083 242 L CA 2.871 57.722 54.840 0.020 0.000 0.752 242 L CB -0.578 41.509 42.059 0.047 0.000 0.899 242 L HN 0.165 8.409 8.230 0.024 0.000 0.433 243 A N -0.742 122.092 122.820 0.023 0.000 1.940 243 A HA -0.307 nan 4.320 nan 0.000 0.219 243 A C 2.084 179.674 177.584 0.010 0.000 1.176 243 A CA 3.211 55.260 52.037 0.020 0.000 0.631 243 A CB -0.902 18.110 19.000 0.020 0.000 0.814 243 A HN -0.175 7.991 8.150 0.027 0.000 0.446 244 L N -3.193 118.030 121.223 0.000 0.000 2.156 244 L HA -0.263 nan 4.340 nan 0.000 0.208 244 L C 2.592 179.446 176.870 -0.027 0.000 1.095 244 L CA 2.526 57.358 54.840 -0.014 0.000 0.770 244 L CB -0.325 41.720 42.059 -0.023 0.000 0.914 244 L HN -0.614 7.518 8.230 0.002 0.099 0.439 245 V N 0.216 120.112 119.914 -0.029 0.000 2.427 245 V HA -0.422 nan 4.120 nan 0.000 0.248 245 V C 2.449 178.540 176.094 -0.004 0.000 1.051 245 V CA 4.001 66.278 62.300 -0.038 0.000 1.048 245 V CB -1.123 30.679 31.823 -0.035 0.000 0.666 245 V HN 0.103 8.200 8.190 -0.021 0.080 0.456 246 K N -0.396 120.012 120.400 0.013 0.000 2.063 246 K HA -0.340 nan 4.320 nan 0.000 0.208 246 K C 2.018 178.631 176.600 0.021 0.000 1.048 246 K CA 3.254 59.557 56.287 0.027 0.000 0.928 246 K CB 0.042 32.561 32.500 0.032 0.000 0.713 246 K HN 0.105 8.363 8.250 0.014 0.000 0.442 247 S N -4.036 111.671 115.700 0.013 0.000 2.603 247 S HA -0.080 nan 4.470 nan 0.000 0.220 247 S C 0.889 175.495 174.600 0.010 0.000 0.967 247 S CA 1.098 59.305 58.200 0.013 0.000 0.920 247 S CB 0.331 63.536 63.200 0.009 0.000 0.773 247 S HN -0.483 7.832 8.310 0.009 0.000 0.529 248 G N 1.905 110.706 108.800 0.002 0.000 2.179 248 G HA2 -0.370 nan 3.960 nan 0.000 0.260 248 G HA3 -0.370 nan 3.960 nan 0.000 0.260 248 G C -0.202 174.680 174.900 -0.030 0.000 0.977 248 G CA 0.398 45.497 45.100 -0.002 0.000 0.641 248 G HN -0.440 7.658 8.290 -0.003 0.191 0.533 249 A N -0.041 122.759 122.820 -0.034 0.000 2.019 249 A HA -0.097 nan 4.320 nan 0.000 0.219 249 A C -0.193 177.334 177.584 -0.094 0.000 1.164 249 A CA 1.504 53.512 52.037 -0.048 0.000 0.644 249 A CB 0.392 19.375 19.000 -0.029 0.000 0.805 249 A HN -0.536 7.534 8.150 -0.021 0.067 0.449 250 M N -3.920 115.609 119.600 -0.118 0.000 2.508 250 M HA 0.142 nan 4.480 nan 0.000 0.327 250 M C -1.129 174.992 176.300 -0.298 0.000 1.160 250 M CA -0.724 54.452 55.300 -0.207 0.000 0.980 250 M CB 2.925 35.430 32.600 -0.159 0.000 1.693 250 M HN -0.806 7.314 8.290 -0.088 0.117 0.452 251 A N -0.833 121.641 122.820 -0.576 0.000 2.095 251 A HA 0.264 nan 4.320 nan 0.000 0.212 251 A C -0.853 176.350 177.584 -0.635 0.000 1.162 251 A CA 0.442 52.071 52.037 -0.680 0.000 0.753 251 A CB 1.686 20.041 19.000 -1.075 0.000 0.840 251 A HN 0.796 8.388 8.150 -0.752 0.107 0.468 252 G N -6.034 102.438 108.800 -0.548 0.000 2.489 252 G HA2 0.154 nan 3.960 nan 0.000 0.291 252 G HA3 0.154 nan 3.960 nan 0.000 0.291 252 G C -3.051 171.834 174.900 -0.026 0.000 1.487 252 G CA 0.379 45.393 45.100 -0.143 0.000 0.795 252 G HN -0.924 6.965 8.290 -0.668 0.000 0.513 253 T N -0.724 113.831 114.554 0.002 0.000 2.681 253 T HA 0.577 nan 4.350 nan 0.000 0.296 253 T C -2.160 172.524 174.700 -0.026 0.000 1.157 253 T CA -1.867 60.233 62.100 0.000 0.000 1.025 253 T CB 2.963 71.810 68.868 -0.036 0.000 1.441 253 T HN 0.525 8.758 8.240 -0.011 0.000 0.504 254 V N 1.499 121.388 119.914 -0.042 0.000 2.525 254 V HA 0.681 nan 4.120 nan 0.000 0.299 254 V C -1.017 175.067 176.094 -0.016 0.000 1.034 254 V CA -0.998 61.277 62.300 -0.042 0.000 0.863 254 V CB 2.407 34.186 31.823 -0.073 0.000 0.999 254 V HN 0.403 8.573 8.190 -0.034 0.000 0.423 255 L N 7.879 129.076 121.223 -0.043 0.000 2.562 255 L HA -0.020 nan 4.340 nan 0.000 0.271 255 L C -1.799 175.176 176.870 0.174 0.000 1.167 255 L CA 0.684 55.536 54.840 0.020 0.000 0.917 255 L CB 0.380 42.435 42.059 -0.007 0.000 1.187 255 L HN 0.658 8.818 8.230 -0.116 0.000 0.482 256 N N 8.170 126.947 118.700 0.129 0.000 2.485 256 N HA 0.030 nan 4.740 nan 0.000 0.243 256 N C -1.646 173.971 175.510 0.178 0.000 0.987 256 N CA -1.221 51.859 53.050 0.051 0.000 0.940 256 N CB 1.083 39.398 38.487 -0.286 0.000 1.122 256 N HN -0.164 8.150 8.380 0.082 0.114 0.509 257 D N 7.376 127.837 120.400 0.102 0.000 2.498 257 D HA -0.029 nan 4.640 nan 0.000 0.229 257 D C -0.004 176.403 176.300 0.178 0.000 1.188 257 D CA -1.098 52.991 54.000 0.148 0.000 1.028 257 D CB -0.128 40.725 40.800 0.088 0.000 1.087 257 D HN 0.359 8.705 8.370 -0.041 0.000 0.510 258 A N 5.736 128.702 122.820 0.244 0.000 1.940 258 A HA -0.395 nan 4.320 nan 0.000 0.219 258 A C 1.887 179.465 177.584 -0.010 0.000 1.176 258 A CA 3.155 55.226 52.037 0.057 0.000 0.631 258 A CB -0.159 18.760 19.000 -0.136 0.000 0.814 258 A HN 0.121 8.436 8.150 0.318 0.026 0.446 259 N N -1.771 116.945 118.700 0.026 0.000 2.142 259 N HA -0.262 nan 4.740 nan 0.000 0.186 259 N C 2.159 177.686 175.510 0.029 0.000 1.023 259 N CA 3.381 56.438 53.050 0.011 0.000 0.852 259 N CB -0.218 38.290 38.487 0.036 0.000 0.998 259 N HN -0.046 8.359 8.380 0.065 0.013 0.424 260 N N 0.506 119.248 118.700 0.070 0.000 2.300 260 N HA -0.108 nan 4.740 nan 0.000 0.179 260 N C 2.160 177.618 175.510 -0.088 0.000 1.016 260 N CA 2.872 55.992 53.050 0.116 0.000 0.876 260 N CB 0.142 38.762 38.487 0.222 0.000 0.979 260 N HN -0.238 8.497 8.380 0.082 -0.306 0.432 261 Q N 0.738 120.481 119.800 -0.094 0.000 2.119 261 Q HA -0.237 nan 4.340 nan 0.000 0.201 261 Q C 2.008 177.869 176.000 -0.231 0.000 0.972 261 Q CA 3.362 59.057 55.803 -0.179 0.000 0.847 261 Q CB -0.040 28.669 28.738 -0.048 0.000 0.903 261 Q HN -0.142 8.117 8.270 -0.018 0.000 0.433 262 A N 0.043 122.762 122.820 -0.169 0.000 1.898 262 A HA -0.284 nan 4.320 nan 0.000 0.216 262 A C 1.777 179.260 177.584 -0.168 0.000 1.181 262 A CA 3.139 55.055 52.037 -0.201 0.000 0.620 262 A CB -0.695 18.212 19.000 -0.154 0.000 0.819 262 A HN 0.219 8.303 8.150 -0.110 0.000 0.442 263 K N -0.738 119.602 120.400 -0.099 0.000 2.026 263 K HA -0.320 nan 4.320 nan 0.000 0.208 263 K C 1.868 178.409 176.600 -0.097 0.000 1.048 263 K CA 2.540 58.844 56.287 0.029 0.000 0.929 263 K CB -0.319 32.300 32.500 0.197 0.000 0.713 263 K HN -0.136 8.069 8.250 -0.075 0.000 0.439 264 A N -2.495 119.953 122.820 -0.621 0.000 1.908 264 A HA -0.263 nan 4.320 nan 0.000 0.218 264 A C 2.123 179.328 177.584 -0.631 0.000 1.181 264 A CA 3.481 54.780 52.037 -1.231 0.000 0.627 264 A CB -0.959 17.027 19.000 -1.690 0.000 0.818 264 A HN 0.208 7.973 8.150 -0.642 0.000 0.445 265 T N 2.873 117.142 114.554 -0.475 0.000 2.684 265 T HA -0.336 nan 4.350 nan 0.000 0.267 265 T C 1.785 176.304 174.700 -0.301 0.000 1.036 265 T CA 4.990 66.837 62.100 -0.421 0.000 1.148 265 T CB -0.474 68.006 68.868 -0.646 0.000 0.863 265 T HN -0.403 7.551 8.240 -0.477 0.000 0.436 266 F N 1.679 121.440 119.950 -0.315 0.000 2.113 266 F HA -0.431 nan 4.527 nan 0.000 0.297 266 F C 0.812 176.525 175.800 -0.145 0.000 1.103 266 F CA 3.766 61.642 58.000 -0.207 0.000 1.248 266 F CB 0.343 39.250 39.000 -0.156 0.000 0.999 266 F HN -0.043 8.220 8.300 -0.061 0.000 0.475 267 D N 0.025 120.400 120.400 -0.041 0.000 2.097 267 D HA -0.289 nan 4.640 nan 0.000 0.195 267 D C 2.533 178.737 176.300 -0.160 0.000 0.989 267 D CA 3.760 57.746 54.000 -0.023 0.000 0.827 267 D CB -0.402 40.548 40.800 0.250 0.000 0.966 267 D HN 0.115 8.532 8.370 0.077 0.000 0.456 268 L N -0.963 120.124 121.223 -0.225 0.000 2.056 268 L HA -0.276 nan 4.340 nan 0.000 0.207 268 L C 1.882 178.568 176.870 -0.306 0.000 1.078 268 L CA 3.288 57.962 54.840 -0.277 0.000 0.749 268 L CB -0.574 41.286 42.059 -0.333 0.000 0.901 268 L HN -0.014 8.059 8.230 -0.262 0.000 0.433 269 A N -1.390 121.240 122.820 -0.317 0.000 1.933 269 A HA -0.365 nan 4.320 nan 0.000 0.218 269 A C 1.979 179.373 177.584 -0.318 0.000 1.175 269 A CA 3.371 55.232 52.037 -0.294 0.000 0.628 269 A CB -0.934 17.893 19.000 -0.289 0.000 0.814 269 A HN 0.002 7.957 8.150 -0.325 0.000 0.444 270 K N -1.627 118.516 120.400 -0.429 0.000 2.057 270 K HA -0.370 nan 4.320 nan 0.000 0.206 270 K C 2.366 178.827 176.600 -0.231 0.000 1.050 270 K CA 3.356 59.412 56.287 -0.385 0.000 0.935 270 K CB -0.075 32.114 32.500 -0.517 0.000 0.715 270 K HN -0.120 7.805 8.250 -0.541 0.000 0.439 271 N N 0.015 118.592 118.700 -0.205 0.000 2.084 271 N HA -0.273 nan 4.740 nan 0.000 0.190 271 N C 2.534 177.958 175.510 -0.143 0.000 1.030 271 N CA 3.025 55.987 53.050 -0.146 0.000 0.849 271 N CB -0.182 38.225 38.487 -0.133 0.000 1.012 271 N HN -0.438 7.805 8.380 -0.229 0.000 0.423 272 L N -1.243 119.871 121.223 -0.182 0.000 2.083 272 L HA -0.261 nan 4.340 nan 0.000 0.209 272 L C 2.467 179.271 176.870 -0.110 0.000 1.083 272 L CA 3.040 57.787 54.840 -0.154 0.000 0.752 272 L CB -0.432 41.508 42.059 -0.198 0.000 0.899 272 L HN 0.125 8.221 8.230 -0.224 0.000 0.433 273 A N -1.246 121.501 122.820 -0.122 0.000 2.019 273 A HA -0.200 nan 4.320 nan 0.000 0.219 273 A C 0.796 178.337 177.584 -0.072 0.000 1.164 273 A CA 2.622 54.603 52.037 -0.093 0.000 0.644 273 A CB -0.731 18.202 19.000 -0.113 0.000 0.805 273 A HN 0.058 8.114 8.150 -0.157 0.000 0.449 274 E N -2.460 117.692 120.200 -0.080 0.000 2.479 274 E HA 0.003 nan 4.350 nan 0.000 0.193 274 E C -0.071 176.501 176.600 -0.047 0.000 1.049 274 E CA -0.931 55.434 56.400 -0.059 0.000 0.870 274 E CB 0.025 29.688 29.700 -0.062 0.000 0.944 274 E HN -0.450 7.705 8.360 -0.101 0.145 0.492 275 G N -1.407 107.363 108.800 -0.049 0.000 2.148 275 G HA2 -0.454 nan 3.960 nan 0.000 0.254 275 G HA3 -0.454 nan 3.960 nan 0.000 0.254 275 G C -0.341 174.537 174.900 -0.037 0.000 0.981 275 G CA 0.534 45.612 45.100 -0.036 0.000 0.670 275 G HN -0.384 7.682 8.290 -0.059 0.188 0.528 276 K N 0.034 120.404 120.400 -0.050 0.000 2.148 276 K HA 0.311 nan 4.320 nan 0.000 0.239 276 K C -0.021 176.547 176.600 -0.054 0.000 1.018 276 K CA -1.363 54.897 56.287 -0.045 0.000 0.923 276 K CB 1.323 33.795 32.500 -0.048 0.000 1.117 276 K HN -0.388 7.784 8.250 -0.063 0.040 0.477 277 G N -1.787 106.989 108.800 -0.040 0.000 2.491 277 G HA2 0.004 nan 3.960 nan 0.000 0.242 277 G HA3 0.004 nan 3.960 nan 0.000 0.242 277 G C -0.004 174.843 174.900 -0.089 0.000 1.266 277 G CA -0.737 44.338 45.100 -0.041 0.000 0.844 277 G HN -0.257 8.244 8.290 -0.029 -0.229 0.571 278 A N 3.395 126.120 122.820 -0.159 0.000 1.917 278 A HA -0.278 nan 4.320 nan 0.000 0.219 278 A C -0.097 177.402 177.584 -0.142 0.000 1.182 278 A CA 2.986 54.844 52.037 -0.298 0.000 0.633 278 A CB -0.301 18.316 19.000 -0.638 0.000 0.819 278 A HN 0.654 8.729 8.150 -0.124 0.000 0.448 279 A N -4.998 117.798 122.820 -0.041 0.000 2.345 279 A HA 0.173 nan 4.320 nan 0.000 0.225 279 A C -0.497 177.106 177.584 0.032 0.000 1.243 279 A CA -1.556 50.509 52.037 0.047 0.000 0.875 279 A CB -0.053 19.000 19.000 0.089 0.000 0.929 279 A HN -0.154 7.976 8.150 -0.032 0.000 0.502 280 D N 1.916 122.315 120.400 -0.002 0.000 2.531 280 D HA -0.215 nan 4.640 nan 0.000 0.239 280 D C 0.492 176.790 176.300 -0.004 0.000 1.144 280 D CA 2.106 56.102 54.000 -0.006 0.000 0.869 280 D CB -0.487 40.302 40.800 -0.018 0.000 1.160 280 D HN -0.571 7.613 8.370 -0.022 0.172 0.484 281 G N 2.696 111.489 108.800 -0.011 0.000 2.153 281 G HA2 -0.375 nan 3.960 nan 0.000 0.252 281 G HA3 -0.375 nan 3.960 nan 0.000 0.252 281 G C -0.872 174.008 174.900 -0.032 0.000 0.994 281 G CA 0.293 45.382 45.100 -0.019 0.000 0.698 281 G HN 0.378 8.660 8.290 -0.012 0.000 0.521 282 T N -5.755 108.775 114.554 -0.040 0.000 2.888 282 T HA 0.368 nan 4.350 nan 0.000 0.288 282 T C -0.556 174.022 174.700 -0.203 0.000 1.063 282 T CA -1.782 60.243 62.100 -0.125 0.000 1.010 282 T CB 2.884 71.742 68.868 -0.016 0.000 1.214 282 T HN -0.510 7.673 8.240 -0.016 0.047 0.533 283 S N -0.534 114.898 115.700 -0.447 0.000 2.577 283 S HA 0.255 nan 4.470 nan 0.000 0.219 283 S C -0.365 174.015 174.600 -0.366 0.000 0.962 283 S CA 0.512 58.475 58.200 -0.394 0.000 0.921 283 S CB 0.287 63.225 63.200 -0.438 0.000 0.789 283 S HN 0.170 8.087 8.310 -0.655 0.000 0.497 284 W N 2.219 123.512 121.300 -0.013 0.000 2.190 284 W HA -0.128 nan 4.660 nan 0.000 0.330 284 W C -0.522 175.997 176.519 0.000 0.000 1.299 284 W CA -0.333 57.006 57.345 -0.010 0.000 1.215 284 W CB 0.664 30.111 29.460 -0.021 0.000 1.147 284 W HN -0.806 7.115 8.180 -0.333 0.060 0.563 285 K N 1.597 122.152 120.400 0.258 0.000 2.316 285 K HA 0.218 nan 4.320 nan 0.000 0.267 285 K C -1.296 175.400 176.600 0.161 0.000 1.025 285 K CA -0.661 55.722 56.287 0.161 0.000 0.896 285 K CB 0.848 33.413 32.500 0.109 0.000 1.124 285 K HN -0.033 8.403 8.250 0.310 0.000 0.451 286 I N 5.306 125.964 120.570 0.146 0.000 2.336 286 I HA 0.080 nan 4.170 nan 0.000 0.292 286 I C -0.598 175.590 176.117 0.119 0.000 0.991 286 I CA -0.576 60.813 61.300 0.147 0.000 1.227 286 I CB 0.946 39.052 38.000 0.177 0.000 1.366 286 I HN 0.440 8.730 8.210 0.134 0.000 0.466 287 E N 7.615 127.881 120.200 0.110 0.000 2.244 287 E HA 0.195 nan 4.350 nan 0.000 0.260 287 E C -0.571 176.075 176.600 0.076 0.000 0.884 287 E CA -0.948 55.501 56.400 0.083 0.000 0.777 287 E CB 2.167 31.910 29.700 0.072 0.000 1.197 287 E HN 0.300 8.732 8.360 0.120 0.000 0.416 288 N N 5.174 123.908 118.700 0.057 0.000 2.727 288 N HA -0.403 nan 4.740 nan 0.000 0.249 288 N C -0.515 175.007 175.510 0.020 0.000 1.048 288 N CA 1.323 54.392 53.050 0.031 0.000 0.714 288 N CB -0.343 38.160 38.487 0.026 0.000 0.959 288 N HN 0.977 9.391 8.380 0.056 0.000 0.544 289 K N -9.020 111.404 120.400 0.040 0.000 3.391 289 K HA -0.420 nan 4.320 nan 0.000 0.307 289 K C -2.133 174.569 176.600 0.170 0.000 1.304 289 K CA 1.146 57.444 56.287 0.018 0.000 0.904 289 K CB -1.426 30.876 32.500 -0.330 0.000 1.293 289 K HN 0.288 8.567 8.250 0.076 0.016 0.470 290 I N -2.127 118.546 120.570 0.171 0.000 2.509 290 I HA 0.609 nan 4.170 nan 0.000 0.293 290 I C -1.425 174.780 176.117 0.148 0.000 1.020 290 I CA -1.408 60.015 61.300 0.205 0.000 1.088 290 I CB 3.143 41.275 38.000 0.219 0.000 1.267 290 I HN -0.648 7.465 8.210 0.135 0.178 0.430 291 V N 7.256 127.220 119.914 0.083 0.000 2.417 291 V HA 0.401 nan 4.120 nan 0.000 0.291 291 V C -1.372 174.726 176.094 0.007 0.000 1.024 291 V CA -1.298 61.022 62.300 0.033 0.000 0.861 291 V CB 1.128 32.903 31.823 -0.081 0.000 0.985 291 V HN 0.857 9.080 8.190 0.055 0.000 0.436 292 R N 6.287 126.817 120.500 0.050 0.000 2.360 292 R HA 0.645 nan 4.340 nan 0.000 0.318 292 R C -0.496 175.817 176.300 0.023 0.000 0.950 292 R CA -1.016 55.107 56.100 0.038 0.000 0.837 292 R CB 1.821 32.168 30.300 0.078 0.000 1.165 292 R HN 0.212 8.529 8.270 0.079 0.000 0.458 293 V N 6.616 126.509 119.914 -0.036 0.000 2.509 293 V HA 0.332 nan 4.120 nan 0.000 0.284 293 V C -2.109 173.927 176.094 -0.096 0.000 1.047 293 V CA -3.189 59.096 62.300 -0.025 0.000 0.952 293 V CB 0.665 32.459 31.823 -0.049 0.000 0.988 293 V HN 0.646 8.688 8.190 -0.076 0.103 0.469 294 P HA 0.152 nan 4.420 nan 0.000 0.278 294 P C -1.530 175.751 177.300 -0.032 0.000 1.238 294 P CA -1.283 61.818 63.100 0.003 0.000 0.794 294 P CB 0.569 32.313 31.700 0.073 0.000 0.955 295 Y N 1.309 121.644 120.300 0.057 0.000 2.304 295 Y HA 0.100 nan 4.550 nan 0.000 0.327 295 Y C 0.206 176.139 175.900 0.055 0.000 1.209 295 Y CA 0.694 58.819 58.100 0.042 0.000 1.299 295 Y CB 1.141 39.611 38.460 0.017 0.000 1.249 295 Y HN -0.175 8.597 8.280 0.239 -0.349 0.519 296 V N 3.517 123.568 119.914 0.228 0.000 2.531 296 V HA 0.246 nan 4.120 nan 0.000 0.301 296 V C -0.593 175.543 176.094 0.070 0.000 1.034 296 V CA -1.326 61.076 62.300 0.169 0.000 0.865 296 V CB 2.587 34.562 31.823 0.253 0.000 0.995 296 V HN -0.032 8.295 8.190 0.229 0.000 0.424 297 G N 5.000 113.842 108.800 0.069 0.000 2.380 297 G HA2 0.175 nan 3.960 nan 0.000 0.242 297 G HA3 0.175 nan 3.960 nan 0.000 0.242 297 G C -0.767 174.116 174.900 -0.029 0.000 1.298 297 G CA 0.315 45.432 45.100 0.029 0.000 0.878 297 G HN 0.175 8.522 8.290 0.096 0.000 0.542 298 V N 5.486 125.343 119.914 -0.096 0.000 2.525 298 V HA 0.553 nan 4.120 nan 0.000 0.299 298 V C -1.562 174.525 176.094 -0.012 0.000 1.034 298 V CA -1.210 60.985 62.300 -0.175 0.000 0.863 298 V CB 1.549 33.094 31.823 -0.463 0.000 0.999 298 V HN 0.403 8.558 8.190 -0.057 0.000 0.423 299 D N 5.932 126.378 120.400 0.076 0.000 2.958 299 D HA 0.473 nan 4.640 nan 0.000 0.306 299 D C 0.329 176.702 176.300 0.122 0.000 1.226 299 D CA -1.190 52.872 54.000 0.103 0.000 1.032 299 D CB 1.749 42.689 40.800 0.233 0.000 1.400 299 D HN 0.314 9.064 8.370 0.111 -0.313 0.587 300 K N -1.854 118.629 120.400 0.139 0.000 2.211 300 K HA -0.255 nan 4.320 nan 0.000 0.203 300 K C 1.441 178.117 176.600 0.125 0.000 1.050 300 K CA 3.371 59.731 56.287 0.122 0.000 0.945 300 K CB 0.022 32.594 32.500 0.120 0.000 0.732 300 K HN 0.377 8.727 8.250 0.165 0.000 0.451 301 D N -2.548 117.936 120.400 0.141 0.000 2.234 301 D HA -0.101 nan 4.640 nan 0.000 0.205 301 D C 1.113 177.490 176.300 0.127 0.000 0.962 301 D CA 2.373 56.442 54.000 0.116 0.000 0.855 301 D CB -0.005 40.856 40.800 0.102 0.000 0.951 301 D HN -0.177 8.488 8.370 0.171 -0.193 0.500 302 N N -2.472 116.334 118.700 0.176 0.000 2.282 302 N HA 0.063 nan 4.740 nan 0.000 0.240 302 N C 0.324 176.027 175.510 0.321 0.000 1.182 302 N CA -1.101 52.081 53.050 0.220 0.000 0.874 302 N CB 0.036 38.690 38.487 0.279 0.000 1.126 302 N HN -0.623 8.015 8.380 0.185 -0.147 0.516 303 L N 1.548 122.919 121.223 0.246 0.000 2.191 303 L HA -0.253 nan 4.340 nan 0.000 0.212 303 L C 0.509 177.528 176.870 0.248 0.000 1.103 303 L CA 2.932 57.937 54.840 0.275 0.000 0.769 303 L CB -0.213 41.940 42.059 0.156 0.000 0.908 303 L HN -0.923 7.353 8.230 0.180 0.062 0.438 304 S N -2.517 113.266 115.700 0.138 0.000 2.474 304 S HA -0.284 nan 4.470 nan 0.000 0.235 304 S C 1.108 175.701 174.600 -0.011 0.000 0.997 304 S CA 2.856 61.094 58.200 0.065 0.000 0.949 304 S CB -0.902 62.321 63.200 0.038 0.000 0.766 304 S HN 0.146 8.508 8.310 0.127 0.025 0.517 305 E N -0.397 119.740 120.200 -0.104 0.000 2.511 305 E HA -0.070 nan 4.350 nan 0.000 0.196 305 E C -0.163 176.001 176.600 -0.726 0.000 1.066 305 E CA 1.471 57.615 56.400 -0.426 0.000 0.871 305 E CB 0.097 29.421 29.700 -0.628 0.000 0.863 305 E HN -0.576 7.750 8.360 -0.004 0.032 0.520 306 F N -3.608 116.365 119.950 0.038 0.000 2.815 306 F HA 0.222 nan 4.527 nan 0.000 0.328 306 F C 0.201 176.022 175.800 0.035 0.000 0.982 306 F CA 0.739 58.764 58.000 0.041 0.000 1.154 306 F CB 2.648 41.679 39.000 0.050 0.000 0.980 306 F HN -0.416 7.770 8.300 0.108 0.179 0.603 307 T N -1.725 112.939 114.554 0.183 0.000 2.711 307 T HA 0.243 nan 4.350 nan 0.000 0.302 307 T C -2.172 172.574 174.700 0.076 0.000 1.373 307 T CA -0.658 61.510 62.100 0.113 0.000 1.000 307 T CB 2.117 71.055 68.868 0.116 0.000 1.483 307 T HN -0.407 7.948 8.240 0.192 0.000 0.499 308 Q N 1.190 121.023 119.800 0.055 0.000 2.279 308 Q HA 0.120 nan 4.340 nan 0.000 0.256 308 Q C -0.898 175.130 176.000 0.046 0.000 0.937 308 Q CA -0.250 55.578 55.803 0.042 0.000 0.933 308 Q CB 1.186 29.942 28.738 0.030 0.000 1.189 308 Q HN 0.322 8.624 8.270 0.054 0.000 0.417 309 K N 0.000 120.427 120.400 0.045 0.000 2.780 309 K HA 0.000 nan 4.320 nan 0.000 0.191 309 K CA 0.000 56.315 56.287 0.046 0.000 0.838 309 K CB 0.000 32.528 32.500 0.046 0.000 1.064 309 K HN 0.000 8.275 8.250 0.042 0.000 0.543