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 3hoj_1_A DATA FIRST_RESID 2 DATA SEQUENCE PRYLKGWLKD VVQLSLRRPS FRASRQRPII SLNERILEFN KRNITAIIAG DATA SEQUENCE YDRKSPSGLD VERDPIEYSK FMERYAVGLS ITTEEKYFNG SYETLRKIAS DATA SEQUENCE SVSIPILMAD FIVKESQIDD AYNLGADTVA LIVKILTERE LESLLEYARS DATA SEQUENCE YGMEPLIKIN DENDLDIALR IGARFIGIVS ADWETLEINK ENQRKLISMI DATA SEQUENCE PSNVVKVAAF GISERNEIEE LRKLGVNAFS IHSSLMRNPE KIKEFIL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.274 177.300 -0.043 0.000 1.155 2 P CA 0.000 63.069 63.100 -0.052 0.000 0.800 2 P CB 0.000 31.654 31.700 -0.077 0.000 0.726 3 R N -0.761 119.706 120.500 -0.054 0.000 2.649 3 R HA 0.361 4.695 4.340 -0.010 0.000 0.270 3 R C -0.311 175.988 176.300 -0.003 0.000 1.105 3 R CA -0.427 55.661 56.100 -0.020 0.000 1.193 3 R CB 0.028 30.307 30.300 -0.035 0.000 1.120 3 R HN 0.494 nan 8.270 nan 0.000 0.561 4 Y N 1.482 121.734 120.300 -0.079 0.000 2.650 4 Y HA 0.153 4.692 4.550 -0.019 0.000 0.331 4 Y C -0.677 175.164 175.900 -0.100 0.000 1.165 4 Y CA 0.620 58.674 58.100 -0.077 0.000 1.473 4 Y CB 0.131 38.556 38.460 -0.059 0.000 1.224 4 Y HN 0.273 nan 8.280 nan 0.000 0.533 5 L N 5.942 126.867 121.223 -0.496 0.000 2.341 5 L HA 0.631 4.965 4.340 -0.010 0.000 0.254 5 L C -0.993 175.583 176.870 -0.490 0.000 1.040 5 L CA -1.229 53.370 54.840 -0.402 0.000 0.837 5 L CB 2.652 44.512 42.059 -0.332 0.000 1.425 5 L HN 0.482 nan 8.230 nan 0.000 0.414 6 K N -0.606 119.598 120.400 -0.327 0.000 2.509 6 K HA 0.729 5.043 4.320 -0.010 0.000 0.266 6 K C -0.263 176.228 176.600 -0.182 0.000 0.987 6 K CA -0.263 55.880 56.287 -0.241 0.000 0.868 6 K CB 2.216 34.624 32.500 -0.154 0.000 1.421 6 K HN 0.798 nan 8.250 nan 0.000 0.444 7 G N 1.596 110.335 108.800 -0.102 0.000 2.569 7 G HA2 -0.295 3.659 3.960 -0.010 0.000 0.259 7 G HA3 -0.295 3.659 3.960 -0.010 0.000 0.259 7 G C 0.613 175.486 174.900 -0.045 0.000 1.263 7 G CA 0.481 45.569 45.100 -0.020 0.000 0.928 7 G HN 0.943 nan 8.290 nan 0.000 0.572 8 W N -0.045 121.183 121.300 -0.120 0.000 2.363 8 W HA 0.062 4.721 4.660 -0.002 0.000 0.296 8 W C 2.076 178.395 176.519 -0.333 0.000 1.212 8 W CA 1.525 58.734 57.345 -0.227 0.000 1.260 8 W CB -1.002 28.269 29.460 -0.316 0.000 1.131 8 W HN 0.491 nan 8.180 nan 0.000 0.530 9 L N 1.460 121.869 121.223 -1.355 0.000 2.027 9 L HA -0.205 4.129 4.340 -0.010 0.000 0.206 9 L C 2.997 179.406 176.870 -0.767 0.000 1.074 9 L CA 1.883 55.873 54.840 -1.416 0.000 0.745 9 L CB -0.660 40.724 42.059 -1.127 0.000 0.898 9 L HN -0.052 nan 8.230 nan 0.000 0.433 10 K N 0.043 120.141 120.400 -0.503 0.000 2.032 10 K HA -0.289 4.025 4.320 -0.010 0.000 0.209 10 K C 1.693 178.140 176.600 -0.256 0.000 1.048 10 K CA 2.293 58.377 56.287 -0.338 0.000 0.927 10 K CB -0.145 32.192 32.500 -0.273 0.000 0.712 10 K HN 0.303 nan 8.250 nan 0.000 0.441 11 D N 0.046 120.330 120.400 -0.193 0.000 2.097 11 D HA -0.152 4.482 4.640 -0.010 0.000 0.195 11 D C 1.826 178.106 176.300 -0.034 0.000 0.989 11 D CA 1.020 54.993 54.000 -0.045 0.000 0.827 11 D CB -0.048 40.822 40.800 0.118 0.000 0.966 11 D HN 0.022 nan 8.370 nan 0.000 0.456 12 V N -0.492 119.332 119.914 -0.150 0.000 2.490 12 V HA -0.171 3.943 4.120 -0.010 0.000 0.250 12 V C 2.308 178.264 176.094 -0.230 0.000 1.061 12 V CA 1.342 63.538 62.300 -0.173 0.000 1.064 12 V CB -0.106 31.374 31.823 -0.571 0.000 0.670 12 V HN 0.169 nan 8.190 nan 0.000 0.461 13 V N -0.209 119.525 119.914 -0.299 0.000 2.358 13 V HA -0.285 3.829 4.120 -0.010 0.000 0.246 13 V C 2.458 178.495 176.094 -0.094 0.000 1.047 13 V CA 2.316 64.506 62.300 -0.183 0.000 1.035 13 V CB -0.709 30.982 31.823 -0.219 0.000 0.658 13 V HN 0.601 nan 8.190 nan 0.000 0.452 14 Q N -0.492 119.252 119.800 -0.093 0.000 2.096 14 Q HA -0.222 4.112 4.340 -0.010 0.000 0.204 14 Q C 2.378 178.368 176.000 -0.017 0.000 0.982 14 Q CA 1.687 57.460 55.803 -0.050 0.000 0.850 14 Q CB -0.315 28.393 28.738 -0.049 0.000 0.901 14 Q HN 0.523 nan 8.270 nan 0.000 0.422 15 L N 0.312 121.533 121.223 -0.003 0.000 2.042 15 L HA -0.229 4.104 4.340 -0.010 0.000 0.210 15 L C 2.384 179.275 176.870 0.034 0.000 1.076 15 L CA 1.164 56.019 54.840 0.025 0.000 0.749 15 L CB -0.207 41.886 42.059 0.056 0.000 0.893 15 L HN 0.188 nan 8.230 nan 0.000 0.432 16 S N -0.338 115.384 115.700 0.036 0.000 2.406 16 S HA -0.099 4.365 4.470 -0.010 0.000 0.228 16 S C 1.873 176.506 174.600 0.054 0.000 1.020 16 S CA 0.803 59.044 58.200 0.067 0.000 0.965 16 S CB -0.167 63.093 63.200 0.101 0.000 0.798 16 S HN 0.306 nan 8.310 nan 0.000 0.488 17 L N 0.800 122.038 121.223 0.026 0.000 2.127 17 L HA -0.082 4.251 4.340 -0.010 0.000 0.211 17 L C 2.397 179.284 176.870 0.028 0.000 1.089 17 L CA 1.239 56.090 54.840 0.018 0.000 0.757 17 L CB -0.284 41.773 42.059 -0.003 0.000 0.899 17 L HN 0.199 nan 8.230 nan 0.000 0.434 18 R N -0.640 119.878 120.500 0.029 0.000 2.310 18 R HA 0.016 4.349 4.340 -0.010 0.000 0.202 18 R C 0.628 176.959 176.300 0.051 0.000 0.933 18 R CA -0.290 55.830 56.100 0.033 0.000 1.054 18 R CB 0.077 30.391 30.300 0.024 0.000 0.985 18 R HN 0.044 nan 8.270 nan 0.000 0.489 19 R N 2.310 122.851 120.500 0.068 0.000 2.446 19 R HA 0.053 4.387 4.340 -0.010 0.000 0.314 19 R C -2.349 174.030 176.300 0.132 0.000 1.003 19 R CA -1.345 54.812 56.100 0.095 0.000 1.018 19 R CB 0.309 30.676 30.300 0.112 0.000 0.945 19 R HN -0.122 nan 8.270 nan 0.000 0.419 20 P HA 0.084 nan 4.420 nan 0.000 0.274 20 P C -0.946 176.491 177.300 0.228 0.000 1.231 20 P CA -0.400 62.786 63.100 0.142 0.000 0.790 20 P CB 1.070 32.837 31.700 0.111 0.000 0.951 21 S N 1.313 117.119 115.700 0.178 0.000 2.592 21 S HA 0.404 4.868 4.470 -0.010 0.000 0.271 21 S C -0.494 174.232 174.600 0.210 0.000 1.326 21 S CA -0.508 57.810 58.200 0.198 0.000 1.024 21 S CB 0.010 63.287 63.200 0.127 0.000 0.921 21 S HN 0.298 nan 8.310 nan 0.000 0.527 22 F N 1.547 121.523 119.950 0.043 0.000 2.410 22 F HA 0.575 5.095 4.527 -0.011 0.000 0.349 22 F C 0.939 176.735 175.800 -0.006 0.000 1.117 22 F CA -0.534 57.477 58.000 0.019 0.000 1.104 22 F CB 0.882 39.816 39.000 -0.110 0.000 1.122 22 F HN 0.890 nan 8.300 nan 0.000 0.483 23 R N 4.064 124.423 120.500 -0.235 0.000 2.242 23 R HA 0.768 5.102 4.340 -0.010 0.000 0.334 23 R C -0.964 175.347 176.300 0.017 0.000 1.071 23 R CA 0.213 56.255 56.100 -0.096 0.000 0.922 23 R CB -0.096 30.113 30.300 -0.151 0.000 1.023 23 R HN 1.211 nan 8.270 nan 0.000 0.458 24 A N 1.151 124.043 122.820 0.121 0.000 2.594 24 A HA 0.667 4.981 4.320 -0.010 0.000 0.296 24 A C -0.825 176.812 177.584 0.088 0.000 1.056 24 A CA -0.452 51.671 52.037 0.144 0.000 0.693 24 A CB 1.419 20.579 19.000 0.267 0.000 1.278 24 A HN 0.775 nan 8.150 nan 0.000 0.408 25 S N 0.927 116.662 115.700 0.059 0.000 2.456 25 S HA 0.458 4.922 4.470 -0.010 0.000 0.316 25 S C 0.155 174.750 174.600 -0.007 0.000 1.089 25 S CA -0.575 57.649 58.200 0.040 0.000 1.101 25 S CB 1.075 64.300 63.200 0.041 0.000 0.995 25 S HN 0.686 nan 8.310 nan 0.000 0.468 26 R N 2.660 123.124 120.500 -0.060 0.000 2.458 26 R HA 0.039 4.373 4.340 -0.010 0.000 0.303 26 R C -0.342 175.897 176.300 -0.102 0.000 1.013 26 R CA 0.293 56.296 56.100 -0.162 0.000 1.026 26 R CB 0.233 30.285 30.300 -0.414 0.000 0.948 26 R HN 0.520 nan 8.270 nan 0.000 0.417 27 Q N 4.835 124.582 119.800 -0.087 0.000 2.241 27 Q HA 0.148 4.482 4.340 -0.010 0.000 0.296 27 Q C -0.502 175.463 176.000 -0.059 0.000 0.889 27 Q CA 0.034 55.806 55.803 -0.052 0.000 1.089 27 Q CB 0.398 29.117 28.738 -0.031 0.000 1.195 27 Q HN 0.597 nan 8.270 nan 0.000 0.451 28 R N 0.253 120.702 120.500 -0.084 0.000 2.604 28 R HA 0.402 4.736 4.340 -0.010 0.000 0.261 28 R C -3.155 173.090 176.300 -0.091 0.000 1.080 28 R CA -1.087 54.965 56.100 -0.080 0.000 0.917 28 R CB 1.985 32.231 30.300 -0.090 0.000 1.252 28 R HN -0.136 nan 8.270 nan 0.000 0.456 29 P HA 0.247 nan 4.420 nan 0.000 0.276 29 P C -0.149 177.125 177.300 -0.044 0.000 1.261 29 P CA -0.514 62.565 63.100 -0.035 0.000 0.800 29 P CB 0.857 32.548 31.700 -0.014 0.000 1.066 30 I N 1.111 121.678 120.570 -0.005 0.000 2.452 30 I HA 0.123 4.286 4.170 -0.010 0.000 0.287 30 I C 0.422 176.536 176.117 -0.006 0.000 1.079 30 I CA -0.173 61.129 61.300 0.003 0.000 1.387 30 I CB 0.036 38.077 38.000 0.068 0.000 1.404 30 I HN 0.122 nan 8.210 nan 0.000 0.522 31 I N 6.233 126.790 120.570 -0.021 0.000 2.347 31 I HA 0.073 4.237 4.170 -0.010 0.000 0.283 31 I C 0.598 176.693 176.117 -0.037 0.000 1.058 31 I CA -0.082 61.202 61.300 -0.028 0.000 1.202 31 I CB 1.224 39.204 38.000 -0.033 0.000 1.386 31 I HN 0.495 nan 8.210 nan 0.000 0.475 32 S N 5.387 121.061 115.700 -0.043 0.000 2.555 32 S HA -0.003 4.461 4.470 -0.010 0.000 0.293 32 S C 1.119 175.651 174.600 -0.113 0.000 1.248 32 S CA -0.390 57.766 58.200 -0.073 0.000 1.096 32 S CB 0.299 63.450 63.200 -0.083 0.000 0.881 32 S HN 0.570 nan 8.310 nan 0.000 0.498 33 L N 6.507 127.656 121.223 -0.123 0.000 2.005 33 L HA -0.064 4.270 4.340 -0.010 0.000 0.207 33 L C 2.051 178.749 176.870 -0.287 0.000 1.072 33 L CA 2.631 57.387 54.840 -0.140 0.000 0.744 33 L CB -1.242 40.814 42.059 -0.004 0.000 0.895 33 L HN 0.977 nan 8.230 nan 0.000 0.433 34 N N -1.528 116.829 118.700 -0.572 0.000 2.166 34 N HA -0.233 4.501 4.740 -0.010 0.000 0.186 34 N C 1.678 176.971 175.510 -0.362 0.000 1.019 34 N CA 1.472 54.054 53.050 -0.779 0.000 0.856 34 N CB -0.465 37.250 38.487 -1.286 0.000 0.993 34 N HN 0.522 nan 8.380 nan 0.000 0.426 35 E N 0.194 120.246 120.200 -0.247 0.000 2.107 35 E HA -0.078 4.266 4.350 -0.010 0.000 0.191 35 E C 2.070 178.618 176.600 -0.087 0.000 0.982 35 E CA 0.341 56.661 56.400 -0.134 0.000 0.809 35 E CB -0.003 29.639 29.700 -0.096 0.000 0.756 35 E HN 0.360 nan 8.360 nan 0.000 0.459 36 R N 0.695 121.131 120.500 -0.107 0.000 2.115 36 R HA -0.089 4.245 4.340 -0.010 0.000 0.230 36 R C 2.148 178.375 176.300 -0.121 0.000 1.111 36 R CA 0.770 56.820 56.100 -0.082 0.000 0.976 36 R CB -0.064 30.158 30.300 -0.129 0.000 0.870 36 R HN 0.153 nan 8.270 nan 0.000 0.445 37 I N 0.532 121.001 120.570 -0.167 0.000 2.226 37 I HA -0.297 3.867 4.170 -0.010 0.000 0.245 37 I C 1.794 177.919 176.117 0.012 0.000 1.100 37 I CA 0.741 61.972 61.300 -0.114 0.000 1.374 37 I CB -0.215 37.727 38.000 -0.096 0.000 1.057 37 I HN 0.186 nan 8.210 nan 0.000 0.413 38 L N 1.007 122.221 121.223 -0.015 0.000 2.046 38 L HA -0.222 4.111 4.340 -0.010 0.000 0.208 38 L C 3.066 179.977 176.870 0.070 0.000 1.077 38 L CA 2.538 57.389 54.840 0.018 0.000 0.747 38 L CB -1.922 40.126 42.059 -0.018 0.000 0.896 38 L HN 0.380 nan 8.230 nan 0.000 0.432 39 E N -0.897 119.360 120.200 0.095 0.000 2.077 39 E HA -0.252 4.092 4.350 -0.010 0.000 0.193 39 E C 2.023 178.754 176.600 0.218 0.000 0.989 39 E CA 1.470 57.952 56.400 0.137 0.000 0.800 39 E CB -0.936 28.852 29.700 0.148 0.000 0.746 39 E HN 0.353 nan 8.360 nan 0.000 0.452 40 F N 2.000 121.950 119.950 0.001 0.000 2.102 40 F HA -0.122 4.399 4.527 -0.009 0.000 0.298 40 F C 2.293 178.108 175.800 0.025 0.000 1.105 40 F CA 1.531 59.542 58.000 0.018 0.000 1.239 40 F CB -0.527 38.492 39.000 0.031 0.000 0.991 40 F HN 0.150 nan 8.300 nan 0.000 0.474 41 N N 0.671 119.502 118.700 0.218 0.000 2.036 41 N HA -0.238 4.495 4.740 -0.010 0.000 0.195 41 N C 2.139 177.694 175.510 0.076 0.000 1.037 41 N CA 2.450 55.575 53.050 0.125 0.000 0.855 41 N CB -0.979 37.561 38.487 0.088 0.000 1.033 41 N HN 0.334 nan 8.380 nan 0.000 0.423 42 K N 0.990 121.427 120.400 0.062 0.000 2.152 42 K HA -0.031 4.283 4.320 -0.010 0.000 0.206 42 K C 2.228 178.837 176.600 0.014 0.000 1.048 42 K CA 1.957 58.264 56.287 0.033 0.000 0.933 42 K CB -1.336 31.181 32.500 0.028 0.000 0.721 42 K HN 0.528 nan 8.250 nan 0.000 0.447 43 R N 0.886 121.386 120.500 0.000 0.000 2.334 43 R HA 0.124 4.458 4.340 -0.010 0.000 0.220 43 R C 0.911 177.180 176.300 -0.051 0.000 0.917 43 R CA 0.493 56.565 56.100 -0.047 0.000 1.073 43 R CB -1.025 29.209 30.300 -0.111 0.000 1.056 43 R HN 0.699 nan 8.270 nan 0.000 0.506 44 N N -0.746 117.950 118.700 -0.006 0.000 2.782 44 N HA -0.141 4.593 4.740 -0.010 0.000 0.251 44 N C -0.619 174.894 175.510 0.006 0.000 1.101 44 N CA 1.366 54.423 53.050 0.012 0.000 0.764 44 N CB -1.639 36.851 38.487 0.004 0.000 1.122 44 N HN 0.629 nan 8.380 nan 0.000 0.561 45 I N 1.360 121.915 120.570 -0.026 0.000 2.315 45 I HA 0.102 4.266 4.170 -0.010 0.000 0.291 45 I C 0.729 176.952 176.117 0.177 0.000 1.006 45 I CA -0.353 60.923 61.300 -0.040 0.000 1.265 45 I CB 1.168 38.930 38.000 -0.397 0.000 1.387 45 I HN -0.147 nan 8.210 nan 0.000 0.475 46 T N 5.773 120.442 114.554 0.192 0.000 2.831 46 T HA 0.178 4.522 4.350 -0.010 0.000 0.291 46 T C 0.376 175.318 174.700 0.403 0.000 0.981 46 T CA -0.308 61.957 62.100 0.275 0.000 1.174 46 T CB 0.306 69.282 68.868 0.180 0.000 0.929 46 T HN 0.693 nan 8.240 nan 0.000 0.532 47 A N 5.575 128.645 122.820 0.418 0.000 2.280 47 A HA 0.561 4.875 4.320 -0.010 0.000 0.320 47 A C 0.038 177.776 177.584 0.256 0.000 1.366 47 A CA -0.738 51.474 52.037 0.293 0.000 0.938 47 A CB 0.016 19.087 19.000 0.118 0.000 1.157 47 A HN 0.730 nan 8.150 nan 0.000 0.536 48 I N 3.725 124.414 120.570 0.198 0.000 2.354 48 I HA 0.294 4.457 4.170 -0.010 0.000 0.292 48 I C -0.187 175.977 176.117 0.079 0.000 0.989 48 I CA -0.429 60.974 61.300 0.171 0.000 1.188 48 I CB 1.361 39.464 38.000 0.172 0.000 1.342 48 I HN 0.493 nan 8.210 nan 0.000 0.457 49 I N 5.506 126.119 120.570 0.072 0.000 2.291 49 I HA 0.318 4.482 4.170 -0.010 0.000 0.290 49 I C 0.656 176.788 176.117 0.026 0.000 1.050 49 I CA -0.359 60.962 61.300 0.035 0.000 1.245 49 I CB 1.167 39.195 38.000 0.046 0.000 1.405 49 I HN 0.616 nan 8.210 nan 0.000 0.478 50 A N 5.490 128.315 122.820 0.008 0.000 2.309 50 A HA 0.655 4.969 4.320 -0.010 0.000 0.290 50 A C 0.488 178.036 177.584 -0.060 0.000 1.206 50 A CA -0.327 51.714 52.037 0.006 0.000 0.850 50 A CB 0.229 19.233 19.000 0.006 0.000 1.118 50 A HN 0.798 nan 8.150 nan 0.000 0.523 51 G N 0.657 109.294 108.800 -0.271 0.000 2.367 51 G HA2 0.476 4.430 3.960 -0.010 0.000 0.314 51 G HA3 0.476 4.430 3.960 -0.010 0.000 0.314 51 G C -0.947 173.922 174.900 -0.051 0.000 1.130 51 G CA -0.313 44.366 45.100 -0.700 0.000 0.864 51 G HN 0.700 nan 8.290 nan 0.000 0.486 52 Y N 1.747 122.045 120.300 -0.003 0.000 2.328 52 Y HA 0.465 5.008 4.550 -0.011 0.000 0.337 52 Y C -1.050 174.910 175.900 0.100 0.000 0.966 52 Y CA -0.939 57.190 58.100 0.048 0.000 1.136 52 Y CB 1.672 40.202 38.460 0.116 0.000 1.170 52 Y HN 0.372 nan 8.280 nan 0.000 0.470 53 D N 5.956 126.086 120.400 -0.451 0.000 2.549 53 D HA 0.289 4.923 4.640 -0.010 0.000 0.251 53 D C 0.674 176.678 176.300 -0.494 0.000 1.153 53 D CA -0.542 53.342 54.000 -0.193 0.000 0.861 53 D CB 1.750 42.630 40.800 0.134 0.000 1.207 53 D HN 0.559 nan 8.370 nan 0.000 0.543 54 R N 1.398 121.693 120.500 -0.342 0.000 2.080 54 R HA -0.025 4.309 4.340 -0.010 0.000 0.236 54 R C 0.154 176.384 176.300 -0.115 0.000 1.137 54 R CA 1.275 57.251 56.100 -0.208 0.000 0.943 54 R CB 0.293 30.623 30.300 0.051 0.000 0.846 54 R HN 0.390 nan 8.270 nan 0.000 0.431 55 K N -0.865 119.519 120.400 -0.027 0.000 2.433 55 K HA 0.250 4.564 4.320 -0.010 0.000 0.252 55 K C -0.891 175.659 176.600 -0.083 0.000 1.015 55 K CA -0.603 55.649 56.287 -0.058 0.000 0.860 55 K CB 2.275 34.738 32.500 -0.062 0.000 1.359 55 K HN 0.047 nan 8.250 nan 0.000 0.452 56 S N -0.675 114.896 115.700 -0.216 0.000 2.570 56 S HA 0.424 4.888 4.470 -0.010 0.000 0.286 56 S C -2.229 172.084 174.600 -0.479 0.000 1.099 56 S CA -1.316 56.591 58.200 -0.488 0.000 0.913 56 S CB 1.805 64.868 63.200 -0.229 0.000 1.085 56 S HN 0.374 nan 8.310 nan 0.000 0.480 57 P HA -0.049 nan 4.420 nan 0.000 0.223 57 P C 0.947 178.048 177.300 -0.333 0.000 1.144 57 P CA 0.971 63.806 63.100 -0.441 0.000 0.783 57 P CB -0.326 30.955 31.700 -0.699 0.000 0.771 58 S N -1.907 113.619 115.700 -0.290 0.000 2.671 58 S HA 0.413 4.877 4.470 -0.010 0.000 0.220 58 S C 1.439 175.957 174.600 -0.136 0.000 0.951 58 S CA 0.203 58.292 58.200 -0.185 0.000 0.932 58 S CB -0.780 62.344 63.200 -0.127 0.000 0.777 58 S HN 0.307 nan 8.310 nan 0.000 0.508 59 G N 0.641 109.353 108.800 -0.146 0.000 2.134 59 G HA2 -0.205 3.748 3.960 -0.010 0.000 0.209 59 G HA3 -0.205 3.748 3.960 -0.010 0.000 0.209 59 G C -0.213 174.629 174.900 -0.097 0.000 0.993 59 G CA -0.140 44.895 45.100 -0.109 0.000 0.669 59 G HN 0.555 nan 8.290 nan 0.000 0.519 60 L N 1.231 122.389 121.223 -0.109 0.000 2.455 60 L HA 0.666 5.000 4.340 -0.010 0.000 0.272 60 L C -0.287 176.529 176.870 -0.091 0.000 1.174 60 L CA 0.210 54.994 54.840 -0.093 0.000 0.869 60 L CB 1.161 43.166 42.059 -0.090 0.000 1.130 60 L HN 0.160 nan 8.230 nan 0.000 0.474 61 D N 4.083 124.436 120.400 -0.079 0.000 2.319 61 D HA 0.294 4.928 4.640 -0.010 0.000 0.237 61 D C -1.740 174.520 176.300 -0.067 0.000 1.353 61 D CA -0.145 53.813 54.000 -0.070 0.000 0.992 61 D CB 1.034 41.800 40.800 -0.057 0.000 1.368 61 D HN 0.213 nan 8.370 nan 0.000 0.564 62 V N 4.562 124.424 119.914 -0.087 0.000 2.380 62 V HA 0.268 4.382 4.120 -0.010 0.000 0.286 62 V C 0.151 176.203 176.094 -0.071 0.000 1.015 62 V CA -0.920 61.328 62.300 -0.087 0.000 0.834 62 V CB 1.443 33.193 31.823 -0.121 0.000 1.009 62 V HN 0.450 nan 8.190 nan 0.000 0.428 63 E N 5.222 125.403 120.200 -0.031 0.000 2.316 63 E HA 0.629 4.973 4.350 -0.010 0.000 0.275 63 E C -0.195 176.410 176.600 0.009 0.000 1.029 63 E CA -0.793 55.609 56.400 0.003 0.000 0.871 63 E CB 1.533 31.238 29.700 0.007 0.000 1.022 63 E HN 0.617 nan 8.360 nan 0.000 0.418 64 R N 2.464 122.994 120.500 0.050 0.000 4.264 64 R HA 0.011 4.345 4.340 -0.010 0.000 0.269 64 R C -1.838 174.542 176.300 0.133 0.000 1.051 64 R CA -0.358 55.781 56.100 0.064 0.000 1.332 64 R CB 0.962 31.263 30.300 0.001 0.000 1.251 64 R HN 0.731 nan 8.270 nan 0.000 0.538 65 D N 6.485 126.945 120.400 0.101 0.000 2.401 65 D HA 0.060 4.694 4.640 -0.010 0.000 0.254 65 D C -1.371 174.975 176.300 0.077 0.000 1.192 65 D CA -1.384 52.664 54.000 0.079 0.000 0.885 65 D CB 1.464 42.297 40.800 0.056 0.000 1.147 65 D HN 0.371 nan 8.370 nan 0.000 0.478 66 P HA -0.114 nan 4.420 nan 0.000 0.221 66 P C 1.760 178.999 177.300 -0.102 0.000 1.150 66 P CA 0.308 63.203 63.100 -0.342 0.000 0.800 66 P CB 0.496 31.731 31.700 -0.775 0.000 0.787 67 I N 0.739 121.282 120.570 -0.044 0.000 2.163 67 I HA -0.150 4.014 4.170 -0.010 0.000 0.240 67 I C 2.343 178.492 176.117 0.053 0.000 1.081 67 I CA 1.468 62.767 61.300 -0.002 0.000 1.353 67 I CB -1.669 36.330 38.000 -0.002 0.000 1.054 67 I HN 0.006 nan 8.210 nan 0.000 0.407 68 E N -0.003 120.246 120.200 0.081 0.000 2.106 68 E HA -0.243 4.101 4.350 -0.010 0.000 0.192 68 E C 2.173 178.886 176.600 0.189 0.000 0.984 68 E CA 1.067 57.534 56.400 0.112 0.000 0.806 68 E CB -0.691 29.062 29.700 0.089 0.000 0.750 68 E HN 0.582 nan 8.360 nan 0.000 0.458 69 Y N 1.864 122.218 120.300 0.090 0.000 2.165 69 Y HA -0.252 4.292 4.550 -0.011 0.000 0.286 69 Y C 2.490 178.504 175.900 0.190 0.000 1.155 69 Y CA 2.000 60.199 58.100 0.165 0.000 1.164 69 Y CB -0.030 38.539 38.460 0.182 0.000 0.978 69 Y HN -0.074 nan 8.280 nan 0.000 0.513 70 S N 0.226 115.983 115.700 0.095 0.000 2.355 70 S HA -0.150 4.314 4.470 -0.010 0.000 0.222 70 S C 1.799 176.389 174.600 -0.017 0.000 1.031 70 S CA 1.386 59.577 58.200 -0.015 0.000 0.993 70 S CB -0.222 62.986 63.200 0.014 0.000 0.859 70 S HN 0.417 nan 8.310 nan 0.000 0.453 71 K N 0.313 120.733 120.400 0.034 0.000 2.103 71 K HA -0.105 4.208 4.320 -0.010 0.000 0.207 71 K C 1.854 178.489 176.600 0.058 0.000 1.048 71 K CA 1.310 57.617 56.287 0.034 0.000 0.930 71 K CB -0.309 32.221 32.500 0.051 0.000 0.716 71 K HN 0.340 nan 8.250 nan 0.000 0.444 72 F N 1.598 121.529 119.950 -0.032 0.000 2.113 72 F HA -0.167 4.354 4.527 -0.011 0.000 0.297 72 F C 2.098 177.907 175.800 0.015 0.000 1.103 72 F CA 1.328 59.329 58.000 0.002 0.000 1.248 72 F CB -0.050 38.962 39.000 0.020 0.000 0.999 72 F HN -0.098 nan 8.300 nan 0.000 0.475 73 M N 0.198 119.702 119.600 -0.158 0.000 2.229 73 M HA -0.165 4.309 4.480 -0.010 0.000 0.264 73 M C 2.142 178.350 176.300 -0.154 0.000 1.063 73 M CA 1.213 56.380 55.300 -0.222 0.000 1.114 73 M CB -1.418 31.009 32.600 -0.289 0.000 1.387 73 M HN 0.329 nan 8.290 nan 0.000 0.420 74 E N 0.571 120.689 120.200 -0.137 0.000 2.219 74 E HA -0.222 4.122 4.350 -0.010 0.000 0.198 74 E C 1.910 178.412 176.600 -0.163 0.000 0.998 74 E CA 1.117 57.451 56.400 -0.111 0.000 0.818 74 E CB 0.128 29.779 29.700 -0.083 0.000 0.741 74 E HN 0.504 nan 8.360 nan 0.000 0.477 75 R N -1.297 119.014 120.500 -0.315 0.000 2.148 75 R HA -0.110 4.223 4.340 -0.010 0.000 0.223 75 R C 1.263 177.203 176.300 -0.600 0.000 1.088 75 R CA 1.331 57.100 56.100 -0.552 0.000 0.985 75 R CB 0.020 29.736 30.300 -0.974 0.000 0.880 75 R HN 0.323 nan 8.270 nan 0.000 0.451 76 Y N -0.905 119.311 120.300 -0.139 0.000 2.512 76 Y HA 0.401 4.945 4.550 -0.011 0.000 0.268 76 Y C 0.774 176.707 175.900 0.054 0.000 1.102 76 Y CA -0.465 57.599 58.100 -0.060 0.000 1.261 76 Y CB 0.549 38.925 38.460 -0.139 0.000 1.250 76 Y HN -0.066 nan 8.280 nan 0.000 0.506 77 A N 0.416 123.321 122.820 0.141 0.000 2.316 77 A HA 0.384 4.697 4.320 -0.010 0.000 0.284 77 A C 1.162 178.753 177.584 0.013 0.000 1.115 77 A CA -0.187 51.904 52.037 0.090 0.000 0.812 77 A CB 0.907 19.916 19.000 0.016 0.000 1.064 77 A HN 0.168 nan 8.150 nan 0.000 0.489 78 V N 1.913 121.726 119.914 -0.169 0.000 2.667 78 V HA 0.298 4.412 4.120 -0.010 0.000 0.252 78 V C 1.067 176.977 176.094 -0.305 0.000 1.065 78 V CA 2.265 64.200 62.300 -0.609 0.000 1.083 78 V CB -0.291 31.017 31.823 -0.858 0.000 0.692 78 V HN 1.337 nan 8.190 nan 0.000 0.468 79 G N -1.447 107.267 108.800 -0.144 0.000 2.576 79 G HA2 0.515 4.469 3.960 -0.010 0.000 0.290 79 G HA3 0.515 4.469 3.960 -0.010 0.000 0.290 79 G C -1.792 173.089 174.900 -0.033 0.000 1.442 79 G CA -0.806 44.248 45.100 -0.077 0.000 0.792 79 G HN 0.139 nan 8.290 nan 0.000 0.491 80 L N 0.551 121.765 121.223 -0.015 0.000 2.334 80 L HA 0.742 5.075 4.340 -0.010 0.000 0.273 80 L C 0.162 177.047 176.870 0.025 0.000 1.013 80 L CA -0.992 53.851 54.840 0.005 0.000 0.816 80 L CB 2.114 44.180 42.059 0.012 0.000 1.278 80 L HN 0.510 nan 8.230 nan 0.000 0.431 81 S N 3.483 119.197 115.700 0.024 0.000 2.566 81 S HA 0.585 5.049 4.470 -0.010 0.000 0.324 81 S C -0.685 173.976 174.600 0.102 0.000 1.081 81 S CA -0.627 57.609 58.200 0.060 0.000 1.105 81 S CB 0.349 63.608 63.200 0.100 0.000 0.981 81 S HN 0.356 nan 8.310 nan 0.000 0.464 82 I N 5.122 125.766 120.570 0.123 0.000 2.355 82 I HA 0.260 4.424 4.170 -0.010 0.000 0.288 82 I C 0.882 177.091 176.117 0.153 0.000 0.999 82 I CA -0.490 60.911 61.300 0.168 0.000 1.163 82 I CB 0.838 38.906 38.000 0.113 0.000 1.316 82 I HN 0.705 nan 8.210 nan 0.000 0.454 83 T N 1.826 116.490 114.554 0.184 0.000 2.761 83 T HA 0.294 4.638 4.350 -0.010 0.000 0.296 83 T C 0.951 175.721 174.700 0.117 0.000 0.934 83 T CA -0.300 61.844 62.100 0.073 0.000 1.091 83 T CB 0.528 69.352 68.868 -0.073 0.000 0.896 83 T HN 0.750 nan 8.240 nan 0.000 0.515 84 T N -0.386 114.217 114.554 0.082 0.000 3.054 84 T HA 0.197 4.541 4.350 -0.010 0.000 0.255 84 T C 0.400 175.120 174.700 0.033 0.000 1.035 84 T CA -0.344 61.802 62.100 0.076 0.000 0.941 84 T CB -0.053 68.891 68.868 0.127 0.000 1.026 84 T HN 0.716 nan 8.240 nan 0.000 0.533 85 E N 1.789 122.055 120.200 0.109 0.000 2.324 85 E HA 0.403 4.746 4.350 -0.010 0.000 0.271 85 E C 1.125 177.875 176.600 0.250 0.000 1.028 85 E CA 0.553 57.083 56.400 0.218 0.000 0.890 85 E CB 0.780 30.728 29.700 0.414 0.000 1.004 85 E HN 0.403 nan 8.360 nan 0.000 0.431 86 E N 5.195 125.489 120.200 0.156 0.000 2.060 86 E HA -0.095 4.249 4.350 -0.010 0.000 0.189 86 E C 1.719 178.375 176.600 0.094 0.000 0.974 86 E CA 1.407 57.866 56.400 0.098 0.000 0.808 86 E CB -0.534 29.178 29.700 0.020 0.000 0.768 86 E HN 0.639 nan 8.360 nan 0.000 0.453 87 K N -1.314 119.123 120.400 0.062 0.000 2.007 87 K HA -0.063 4.251 4.320 -0.010 0.000 0.206 87 K C 2.006 178.476 176.600 -0.217 0.000 1.047 87 K CA 1.630 57.832 56.287 -0.142 0.000 0.937 87 K CB -0.252 32.059 32.500 -0.316 0.000 0.718 87 K HN 0.482 nan 8.250 nan 0.000 0.438 88 Y N -1.561 118.827 120.300 0.147 0.000 2.503 88 Y HA 0.078 4.622 4.550 -0.010 0.000 0.278 88 Y C 1.059 176.838 175.900 -0.202 0.000 1.111 88 Y CA 0.296 58.387 58.100 -0.015 0.000 1.270 88 Y CB 0.457 38.941 38.460 0.040 0.000 1.063 88 Y HN 0.003 nan 8.280 nan 0.000 0.548 89 F N -1.085 118.997 119.950 0.219 0.000 2.706 89 F HA 0.224 4.745 4.527 -0.011 0.000 0.313 89 F C 0.449 176.300 175.800 0.085 0.000 1.096 89 F CA -0.549 57.542 58.000 0.151 0.000 1.219 89 F CB -0.084 39.037 39.000 0.202 0.000 1.051 89 F HN -0.177 nan 8.300 nan 0.000 0.568 90 N N 0.554 119.373 118.700 0.198 0.000 2.714 90 N HA -0.163 4.571 4.740 -0.010 0.000 0.250 90 N C 0.408 176.013 175.510 0.158 0.000 1.117 90 N CA 0.792 53.917 53.050 0.126 0.000 0.719 90 N CB -0.957 37.575 38.487 0.074 0.000 1.081 90 N HN 0.448 nan 8.380 nan 0.000 0.557 91 G N -1.235 107.682 108.800 0.195 0.000 2.547 91 G HA2 0.638 4.592 3.960 -0.010 0.000 0.291 91 G HA3 0.638 4.592 3.960 -0.010 0.000 0.291 91 G C -0.214 174.741 174.900 0.092 0.000 1.211 91 G CA 0.363 45.567 45.100 0.174 0.000 0.950 91 G HN 0.694 nan 8.290 nan 0.000 0.504 92 S N -1.941 113.801 115.700 0.069 0.000 2.547 92 S HA 0.295 4.759 4.470 -0.010 0.000 0.270 92 S C 0.247 174.867 174.600 0.034 0.000 1.150 92 S CA -0.823 57.383 58.200 0.010 0.000 0.850 92 S CB 0.675 63.905 63.200 0.051 0.000 1.118 92 S HN 0.575 nan 8.310 nan 0.000 0.461 93 Y N 0.728 120.978 120.300 -0.083 0.000 2.207 93 Y HA -0.165 4.378 4.550 -0.012 0.000 0.287 93 Y C 2.453 178.106 175.900 -0.412 0.000 1.156 93 Y CA 1.542 59.453 58.100 -0.316 0.000 1.182 93 Y CB 0.004 38.135 38.460 -0.548 0.000 0.979 93 Y HN 0.767 nan 8.280 nan 0.000 0.521 94 E N -0.602 119.553 120.200 -0.075 0.000 2.152 94 E HA -0.126 4.217 4.350 -0.010 0.000 0.192 94 E C 2.046 178.632 176.600 -0.023 0.000 0.983 94 E CA 1.447 57.824 56.400 -0.039 0.000 0.818 94 E CB 0.013 29.780 29.700 0.113 0.000 0.758 94 E HN 0.318 nan 8.360 nan 0.000 0.467 95 T N 1.278 115.829 114.554 -0.004 0.000 2.708 95 T HA -0.162 4.182 4.350 -0.010 0.000 0.266 95 T C 1.770 176.442 174.700 -0.047 0.000 1.037 95 T CA 0.963 63.049 62.100 -0.023 0.000 1.146 95 T CB -0.224 68.645 68.868 0.000 0.000 0.865 95 T HN 0.080 nan 8.240 nan 0.000 0.435 96 L N 1.324 122.528 121.223 -0.032 0.000 2.046 96 L HA 0.035 4.369 4.340 -0.010 0.000 0.208 96 L C 2.476 179.298 176.870 -0.081 0.000 1.077 96 L CA 1.755 56.569 54.840 -0.043 0.000 0.747 96 L CB -0.566 41.483 42.059 -0.016 0.000 0.896 96 L HN 0.053 nan 8.230 nan 0.000 0.432 97 R N -0.209 120.221 120.500 -0.117 0.000 2.083 97 R HA -0.213 4.121 4.340 -0.010 0.000 0.237 97 R C 2.436 178.701 176.300 -0.059 0.000 1.137 97 R CA 2.280 58.316 56.100 -0.106 0.000 0.951 97 R CB -0.301 29.927 30.300 -0.119 0.000 0.851 97 R HN 0.449 nan 8.270 nan 0.000 0.434 98 K N 0.841 121.214 120.400 -0.044 0.000 2.032 98 K HA -0.128 4.186 4.320 -0.010 0.000 0.209 98 K C 1.956 178.533 176.600 -0.038 0.000 1.048 98 K CA 1.886 58.155 56.287 -0.030 0.000 0.927 98 K CB -0.893 31.593 32.500 -0.024 0.000 0.712 98 K HN 0.316 nan 8.250 nan 0.000 0.441 99 I N 0.412 120.951 120.570 -0.052 0.000 2.252 99 I HA -0.154 4.010 4.170 -0.010 0.000 0.245 99 I C 3.007 179.098 176.117 -0.043 0.000 1.102 99 I CA 0.976 62.246 61.300 -0.049 0.000 1.385 99 I CB -0.218 37.745 38.000 -0.061 0.000 1.064 99 I HN 0.396 nan 8.210 nan 0.000 0.414 100 A N 0.149 122.938 122.820 -0.051 0.000 1.972 100 A HA -0.178 4.136 4.320 -0.010 0.000 0.219 100 A C 2.406 179.959 177.584 -0.051 0.000 1.169 100 A CA 2.046 54.049 52.037 -0.057 0.000 0.635 100 A CB -0.607 18.346 19.000 -0.079 0.000 0.810 100 A HN 0.404 nan 8.150 nan 0.000 0.446 101 S N -0.100 115.574 115.700 -0.043 0.000 2.481 101 S HA -0.019 4.444 4.470 -0.010 0.000 0.231 101 S C 1.747 176.331 174.600 -0.026 0.000 0.996 101 S CA 1.164 59.345 58.200 -0.033 0.000 0.942 101 S CB -0.008 63.179 63.200 -0.023 0.000 0.768 101 S HN 0.589 nan 8.310 nan 0.000 0.520 102 S N 0.412 116.096 115.700 -0.026 0.000 2.511 102 S HA 0.257 4.721 4.470 -0.010 0.000 0.214 102 S C 0.423 175.010 174.600 -0.021 0.000 0.997 102 S CA -0.204 57.984 58.200 -0.019 0.000 0.908 102 S CB 0.580 63.770 63.200 -0.016 0.000 0.803 102 S HN 0.452 nan 8.310 nan 0.000 0.504 103 V N -1.415 118.483 119.914 -0.027 0.000 2.876 103 V HA 0.701 4.815 4.120 -0.010 0.000 0.312 103 V C 0.012 176.086 176.094 -0.032 0.000 1.085 103 V CA -0.595 61.688 62.300 -0.030 0.000 0.945 103 V CB 2.057 33.861 31.823 -0.031 0.000 1.017 103 V HN -0.077 nan 8.190 nan 0.000 0.428 104 S N 2.758 118.440 115.700 -0.031 0.000 2.568 104 S HA 0.452 4.916 4.470 -0.010 0.000 0.232 104 S C 0.325 174.908 174.600 -0.029 0.000 0.975 104 S CA -0.153 58.030 58.200 -0.030 0.000 0.949 104 S CB -0.725 62.460 63.200 -0.025 0.000 0.829 104 S HN 0.801 nan 8.310 nan 0.000 0.479 105 I N -1.244 119.307 120.570 -0.033 0.000 2.793 105 I HA 0.637 4.801 4.170 -0.010 0.000 0.313 105 I C -2.949 173.143 176.117 -0.042 0.000 0.998 105 I CA -3.085 58.193 61.300 -0.036 0.000 1.140 105 I CB 0.514 38.490 38.000 -0.039 0.000 1.327 105 I HN -0.244 nan 8.210 nan 0.000 0.491 106 P HA 0.250 nan 4.420 nan 0.000 0.265 106 P C -0.959 176.325 177.300 -0.027 0.000 1.193 106 P CA 0.454 63.529 63.100 -0.041 0.000 0.765 106 P CB 0.370 32.039 31.700 -0.053 0.000 0.823 107 I N 3.226 123.786 120.570 -0.017 0.000 2.436 107 I HA 0.264 4.428 4.170 -0.010 0.000 0.289 107 I C -0.397 175.729 176.117 0.016 0.000 1.010 107 I CA -1.104 60.194 61.300 -0.003 0.000 1.098 107 I CB 1.680 39.670 38.000 -0.016 0.000 1.266 107 I HN 0.140 nan 8.210 nan 0.000 0.434 108 L N 7.593 128.839 121.223 0.037 0.000 2.275 108 L HA 0.518 4.851 4.340 -0.010 0.000 0.288 108 L C -0.451 176.446 176.870 0.045 0.000 1.046 108 L CA -0.401 54.470 54.840 0.051 0.000 0.805 108 L CB 1.282 43.384 42.059 0.071 0.000 1.193 108 L HN 0.681 nan 8.230 nan 0.000 0.426 109 M N 5.280 124.902 119.600 0.037 0.000 2.143 109 M HA 0.490 4.963 4.480 -0.010 0.000 0.348 109 M C -0.239 176.077 176.300 0.026 0.000 1.375 109 M CA -0.174 55.152 55.300 0.043 0.000 1.124 109 M CB 0.556 33.185 32.600 0.048 0.000 1.669 109 M HN 0.896 nan 8.290 nan 0.000 0.469 110 A N 5.317 128.148 122.820 0.018 0.000 2.260 110 A HA 0.539 4.853 4.320 -0.010 0.000 0.312 110 A C -0.746 176.759 177.584 -0.132 0.000 1.321 110 A CA -0.392 51.607 52.037 -0.063 0.000 0.928 110 A CB 0.319 19.304 19.000 -0.025 0.000 1.158 110 A HN 0.873 nan 8.150 nan 0.000 0.542 111 D N 0.931 121.217 120.400 -0.190 0.000 2.838 111 D HA 0.439 5.072 4.640 -0.010 0.000 0.334 111 D C -1.587 174.505 176.300 -0.348 0.000 1.315 111 D CA -0.356 53.550 54.000 -0.156 0.000 0.917 111 D CB 0.955 41.789 40.800 0.056 0.000 1.435 111 D HN 0.220 nan 8.370 nan 0.000 0.517 112 F N 1.298 121.260 119.950 0.020 0.000 2.291 112 F HA 0.468 4.986 4.527 -0.014 0.000 0.368 112 F C 0.381 176.180 175.800 -0.001 0.000 1.085 112 F CA -0.531 57.465 58.000 -0.006 0.000 1.165 112 F CB 0.507 39.490 39.000 -0.028 0.000 1.429 112 F HN 0.050 nan 8.300 nan 0.000 0.503 113 I N 3.633 124.252 120.570 0.081 0.000 2.337 113 I HA 0.129 4.293 4.170 -0.010 0.000 0.291 113 I C 0.855 177.001 176.117 0.048 0.000 1.046 113 I CA 0.029 61.371 61.300 0.071 0.000 1.324 113 I CB 0.894 38.927 38.000 0.054 0.000 1.409 113 I HN 0.519 nan 8.210 nan 0.000 0.494 114 V N 2.873 122.814 119.914 0.044 0.000 3.382 114 V HA 0.359 4.473 4.120 -0.010 0.000 0.296 114 V C -0.064 176.029 176.094 -0.002 0.000 1.529 114 V CA -0.152 62.156 62.300 0.013 0.000 1.048 114 V CB -0.576 31.251 31.823 0.006 0.000 0.878 114 V HN 0.727 nan 8.190 nan 0.000 0.442 115 K N -0.688 119.714 120.400 0.004 0.000 2.551 115 K HA 0.552 4.865 4.320 -0.010 0.000 0.269 115 K C -0.117 176.449 176.600 -0.056 0.000 0.949 115 K CA -0.471 55.797 56.287 -0.031 0.000 0.849 115 K CB 2.251 34.744 32.500 -0.012 0.000 1.411 115 K HN -0.083 nan 8.250 nan 0.000 0.432 116 E N 0.670 120.763 120.200 -0.178 0.000 2.130 116 E HA -0.222 4.122 4.350 -0.010 0.000 0.196 116 E C 1.512 178.059 176.600 -0.088 0.000 0.998 116 E CA 1.817 58.000 56.400 -0.362 0.000 0.806 116 E CB -0.048 29.188 29.700 -0.774 0.000 0.738 116 E HN 0.643 nan 8.360 nan 0.000 0.459 117 S N 0.440 116.128 115.700 -0.020 0.000 2.402 117 S HA -0.231 4.232 4.470 -0.010 0.000 0.233 117 S C 1.840 176.506 174.600 0.111 0.000 1.030 117 S CA 1.348 59.590 58.200 0.071 0.000 1.003 117 S CB -0.064 63.178 63.200 0.070 0.000 0.813 117 S HN 0.267 nan 8.310 nan 0.000 0.477 118 Q N -0.372 119.495 119.800 0.112 0.000 2.378 118 Q HA 0.159 4.493 4.340 -0.010 0.000 0.205 118 Q C 1.876 177.941 176.000 0.109 0.000 0.954 118 Q CA 0.790 56.680 55.803 0.146 0.000 0.901 118 Q CB -0.005 28.830 28.738 0.162 0.000 0.981 118 Q HN 0.587 nan 8.270 nan 0.000 0.483 119 I N 0.476 121.127 120.570 0.135 0.000 2.480 119 I HA -0.172 3.992 4.170 -0.010 0.000 0.251 119 I C 1.326 177.486 176.117 0.072 0.000 1.124 119 I CA 0.496 61.891 61.300 0.159 0.000 1.444 119 I CB -0.097 38.109 38.000 0.345 0.000 1.098 119 I HN 0.105 nan 8.210 nan 0.000 0.428 120 D N 1.489 122.004 120.400 0.192 0.000 2.106 120 D HA -0.207 4.426 4.640 -0.010 0.000 0.191 120 D C 1.661 177.969 176.300 0.013 0.000 0.997 120 D CA 1.485 55.562 54.000 0.128 0.000 0.834 120 D CB -0.467 40.474 40.800 0.234 0.000 0.956 120 D HN 0.262 nan 8.370 nan 0.000 0.448 121 D N 0.827 121.215 120.400 -0.021 0.000 2.127 121 D HA -0.177 4.457 4.640 -0.010 0.000 0.190 121 D C 2.061 178.208 176.300 -0.255 0.000 1.000 121 D CA 1.708 55.584 54.000 -0.207 0.000 0.839 121 D CB -0.527 40.035 40.800 -0.395 0.000 0.955 121 D HN 0.183 nan 8.370 nan 0.000 0.446 122 A N 0.160 122.887 122.820 -0.156 0.000 1.883 122 A HA -0.250 4.064 4.320 -0.010 0.000 0.217 122 A C 2.270 179.771 177.584 -0.138 0.000 1.186 122 A CA 1.749 53.714 52.037 -0.121 0.000 0.624 122 A CB -1.272 17.707 19.000 -0.035 0.000 0.822 122 A HN 0.374 nan 8.150 nan 0.000 0.444 123 Y N 0.983 121.109 120.300 -0.291 0.000 2.097 123 Y HA -0.277 4.268 4.550 -0.010 0.000 0.282 123 Y C 2.241 178.008 175.900 -0.221 0.000 1.152 123 Y CA 2.373 60.261 58.100 -0.353 0.000 1.136 123 Y CB -0.503 37.484 38.460 -0.787 0.000 0.975 123 Y HN 0.458 nan 8.280 nan 0.000 0.498 124 N N -0.503 118.139 118.700 -0.098 0.000 2.289 124 N HA -0.160 4.574 4.740 -0.010 0.000 0.184 124 N C 1.085 176.508 175.510 -0.146 0.000 1.016 124 N CA 0.678 53.680 53.050 -0.081 0.000 0.872 124 N CB -0.070 38.442 38.487 0.042 0.000 0.973 124 N HN 0.232 nan 8.380 nan 0.000 0.433 125 L N -0.664 120.436 121.223 -0.205 0.000 2.558 125 L HA 0.175 4.508 4.340 -0.010 0.000 0.225 125 L C 1.586 178.341 176.870 -0.191 0.000 1.128 125 L CA 0.838 55.546 54.840 -0.221 0.000 0.868 125 L CB -0.681 41.186 42.059 -0.321 0.000 1.006 125 L HN 0.308 nan 8.230 nan 0.000 0.454 126 G N -1.269 107.393 108.800 -0.231 0.000 2.184 126 G HA2 -0.173 3.780 3.960 -0.010 0.000 0.206 126 G HA3 -0.173 3.780 3.960 -0.010 0.000 0.206 126 G C 0.601 175.397 174.900 -0.172 0.000 0.995 126 G CA 0.047 45.020 45.100 -0.212 0.000 0.651 126 G HN 0.602 nan 8.290 nan 0.000 0.511 127 A N 0.285 123.014 122.820 -0.153 0.000 2.445 127 A HA 0.547 4.860 4.320 -0.010 0.000 0.242 127 A C 1.073 178.611 177.584 -0.076 0.000 1.075 127 A CA 0.861 52.845 52.037 -0.088 0.000 0.777 127 A CB 0.304 19.270 19.000 -0.056 0.000 1.013 127 A HN 0.237 nan 8.150 nan 0.000 0.493 128 D N -0.279 120.102 120.400 -0.032 0.000 2.355 128 D HA 0.100 4.734 4.640 -0.010 0.000 0.206 128 D C 0.455 176.777 176.300 0.036 0.000 1.010 128 D CA 1.260 55.256 54.000 -0.007 0.000 0.875 128 D CB 0.605 41.396 40.800 -0.014 0.000 0.966 128 D HN 0.536 nan 8.370 nan 0.000 0.512 129 T N -0.340 114.243 114.554 0.049 0.000 2.718 129 T HA 0.427 4.770 4.350 -0.010 0.000 0.306 129 T C -1.759 172.985 174.700 0.074 0.000 1.485 129 T CA -0.687 61.465 62.100 0.086 0.000 0.997 129 T CB 1.609 70.566 68.868 0.148 0.000 1.504 129 T HN -0.112 nan 8.240 nan 0.000 0.497 130 V N -0.476 119.487 119.914 0.082 0.000 3.160 130 V HA 1.069 5.182 4.120 -0.010 0.000 0.310 130 V C -0.512 175.602 176.094 0.033 0.000 1.181 130 V CA -0.829 61.502 62.300 0.052 0.000 1.047 130 V CB 1.269 33.125 31.823 0.055 0.000 1.068 130 V HN 1.289 nan 8.190 nan 0.000 0.441 131 A N 1.691 124.504 122.820 -0.012 0.000 2.325 131 A HA 0.926 5.240 4.320 -0.010 0.000 0.333 131 A C -0.809 176.754 177.584 -0.035 0.000 1.155 131 A CA -0.792 51.217 52.037 -0.047 0.000 0.814 131 A CB 1.085 20.033 19.000 -0.087 0.000 1.206 131 A HN 1.005 nan 8.150 nan 0.000 0.482 132 L N 2.298 123.504 121.223 -0.028 0.000 2.356 132 L HA 0.478 4.811 4.340 -0.010 0.000 0.277 132 L C -0.994 175.861 176.870 -0.026 0.000 0.996 132 L CA -0.280 54.550 54.840 -0.017 0.000 0.822 132 L CB 1.708 43.771 42.059 0.007 0.000 1.256 132 L HN 0.587 nan 8.230 nan 0.000 0.413 133 I N 3.262 123.808 120.570 -0.039 0.000 2.304 133 I HA 0.136 4.299 4.170 -0.010 0.000 0.291 133 I C 1.215 177.291 176.117 -0.069 0.000 1.018 133 I CA -0.436 60.838 61.300 -0.043 0.000 1.260 133 I CB 1.702 39.647 38.000 -0.093 0.000 1.390 133 I HN 0.406 nan 8.210 nan 0.000 0.475 134 V N 5.402 125.294 119.914 -0.037 0.000 2.407 134 V HA -0.298 3.815 4.120 -0.010 0.000 0.248 134 V C 2.829 178.871 176.094 -0.087 0.000 1.055 134 V CA 2.443 64.718 62.300 -0.042 0.000 1.049 134 V CB -1.218 30.600 31.823 -0.009 0.000 0.662 134 V HN 0.967 nan 8.190 nan 0.000 0.455 135 K N 0.916 121.227 120.400 -0.148 0.000 2.152 135 K HA -0.106 4.208 4.320 -0.010 0.000 0.206 135 K C 1.887 178.322 176.600 -0.276 0.000 1.048 135 K CA 2.018 58.156 56.287 -0.249 0.000 0.933 135 K CB -0.867 31.333 32.500 -0.501 0.000 0.721 135 K HN 0.845 nan 8.250 nan 0.000 0.447 136 I N -3.584 116.822 120.570 -0.273 0.000 3.941 136 I HA 0.350 4.513 4.170 -0.010 0.000 0.321 136 I C 0.232 176.270 176.117 -0.132 0.000 1.284 136 I CA -0.249 60.913 61.300 -0.230 0.000 1.226 136 I CB 0.394 38.243 38.000 -0.251 0.000 1.045 136 I HN 0.046 nan 8.210 nan 0.000 0.420 137 L N 2.539 123.703 121.223 -0.098 0.000 2.346 137 L HA 0.420 4.754 4.340 -0.010 0.000 0.276 137 L C 0.486 177.330 176.870 -0.044 0.000 1.006 137 L CA -0.823 53.981 54.840 -0.059 0.000 0.817 137 L CB 1.990 44.023 42.059 -0.042 0.000 1.272 137 L HN 0.190 nan 8.230 nan 0.000 0.421 138 T N -2.087 112.448 114.554 -0.032 0.000 2.856 138 T HA 0.026 4.369 4.350 -0.010 0.000 0.306 138 T C 1.009 175.699 174.700 -0.016 0.000 1.062 138 T CA -0.225 61.861 62.100 -0.022 0.000 1.083 138 T CB 1.141 69.999 68.868 -0.016 0.000 0.984 138 T HN 0.768 nan 8.240 nan 0.000 0.542 139 E N 1.484 121.677 120.200 -0.012 0.000 2.204 139 E HA -0.134 4.210 4.350 -0.010 0.000 0.195 139 E C 2.389 178.988 176.600 -0.002 0.000 0.990 139 E CA 1.664 58.060 56.400 -0.006 0.000 0.821 139 E CB -0.700 28.997 29.700 -0.004 0.000 0.750 139 E HN 0.765 nan 8.360 nan 0.000 0.477 140 R N 1.368 121.866 120.500 -0.004 0.000 2.092 140 R HA -0.030 4.304 4.340 -0.010 0.000 0.231 140 R C 2.169 178.468 176.300 -0.002 0.000 1.119 140 R CA 1.710 57.809 56.100 -0.002 0.000 0.970 140 R CB -1.413 28.884 30.300 -0.004 0.000 0.864 140 R HN 0.546 nan 8.270 nan 0.000 0.440 141 E N 0.386 120.582 120.200 -0.007 0.000 2.077 141 E HA -0.056 4.288 4.350 -0.010 0.000 0.193 141 E C 2.185 178.785 176.600 0.000 0.000 0.989 141 E CA 1.139 57.533 56.400 -0.009 0.000 0.800 141 E CB -0.162 29.528 29.700 -0.017 0.000 0.746 141 E HN 0.469 nan 8.360 nan 0.000 0.452 142 L N 1.047 122.271 121.223 0.001 0.000 1.989 142 L HA -0.254 4.079 4.340 -0.010 0.000 0.211 142 L C 2.430 179.314 176.870 0.023 0.000 1.071 142 L CA 1.467 56.312 54.840 0.010 0.000 0.749 142 L CB -0.296 41.766 42.059 0.004 0.000 0.890 142 L HN 0.187 nan 8.230 nan 0.000 0.431 143 E N -0.987 119.225 120.200 0.019 0.000 2.085 143 E HA -0.255 4.088 4.350 -0.010 0.000 0.194 143 E C 2.296 178.918 176.600 0.037 0.000 0.994 143 E CA 1.574 57.989 56.400 0.025 0.000 0.801 143 E CB -0.097 29.614 29.700 0.017 0.000 0.743 143 E HN 0.320 nan 8.360 nan 0.000 0.453 144 S N 0.368 116.087 115.700 0.031 0.000 2.356 144 S HA -0.091 4.373 4.470 -0.010 0.000 0.223 144 S C 1.966 176.613 174.600 0.077 0.000 1.032 144 S CA 0.815 59.040 58.200 0.042 0.000 1.005 144 S CB -0.074 63.134 63.200 0.013 0.000 0.867 144 S HN 0.151 nan 8.310 nan 0.000 0.449 145 L N 0.865 122.127 121.223 0.064 0.000 2.179 145 L HA 0.022 4.355 4.340 -0.010 0.000 0.208 145 L C 2.354 179.308 176.870 0.139 0.000 1.096 145 L CA 0.424 55.326 54.840 0.103 0.000 0.779 145 L CB -0.418 41.676 42.059 0.058 0.000 0.922 145 L HN 0.340 nan 8.230 nan 0.000 0.443 146 L N 0.863 122.143 121.223 0.096 0.000 2.017 146 L HA -0.198 4.136 4.340 -0.010 0.000 0.208 146 L C 2.774 179.700 176.870 0.093 0.000 1.073 146 L CA 2.579 57.472 54.840 0.089 0.000 0.745 146 L CB -0.918 41.178 42.059 0.062 0.000 0.894 146 L HN 0.290 nan 8.230 nan 0.000 0.432 147 E N -1.373 118.879 120.200 0.088 0.000 2.072 147 E HA -0.318 4.026 4.350 -0.010 0.000 0.191 147 E C 2.128 178.775 176.600 0.078 0.000 0.985 147 E CA 1.518 57.958 56.400 0.067 0.000 0.801 147 E CB -1.531 28.203 29.700 0.056 0.000 0.750 147 E HN 0.711 nan 8.360 nan 0.000 0.452 148 Y N 0.866 121.174 120.300 0.014 0.000 2.145 148 Y HA -0.010 4.535 4.550 -0.008 0.000 0.286 148 Y C 2.847 178.794 175.900 0.078 0.000 1.145 148 Y CA 1.872 59.982 58.100 0.017 0.000 1.148 148 Y CB -0.527 37.959 38.460 0.042 0.000 0.981 148 Y HN 0.302 nan 8.280 nan 0.000 0.507 149 A N 0.262 123.214 122.820 0.219 0.000 1.902 149 A HA -0.196 4.117 4.320 -0.010 0.000 0.217 149 A C 2.270 179.913 177.584 0.099 0.000 1.181 149 A CA 1.800 53.950 52.037 0.189 0.000 0.623 149 A CB -0.600 18.507 19.000 0.178 0.000 0.818 149 A HN 0.519 nan 8.150 nan 0.000 0.443 150 R N 0.175 120.706 120.500 0.052 0.000 2.120 150 R HA -0.108 4.226 4.340 -0.010 0.000 0.234 150 R C 2.518 178.794 176.300 -0.041 0.000 1.123 150 R CA 1.547 57.658 56.100 0.018 0.000 0.975 150 R CB -0.356 29.954 30.300 0.017 0.000 0.866 150 R HN 0.720 nan 8.270 nan 0.000 0.446 151 S N -0.549 115.074 115.700 -0.128 0.000 2.447 151 S HA -0.130 4.334 4.470 -0.010 0.000 0.233 151 S C 1.562 175.967 174.600 -0.326 0.000 1.006 151 S CA 0.701 58.754 58.200 -0.246 0.000 0.957 151 S CB -0.248 62.735 63.200 -0.361 0.000 0.773 151 S HN 0.399 nan 8.310 nan 0.000 0.507 152 Y N 1.664 121.798 120.300 -0.276 0.000 2.511 152 Y HA 0.304 4.847 4.550 -0.012 0.000 0.279 152 Y C 1.931 177.758 175.900 -0.122 0.000 1.157 152 Y CA 0.117 58.032 58.100 -0.310 0.000 1.300 152 Y CB 0.054 38.300 38.460 -0.358 0.000 1.052 152 Y HN 0.488 nan 8.280 nan 0.000 0.529 153 G N 0.552 109.389 108.800 0.061 0.000 2.143 153 G HA2 -0.304 3.650 3.960 -0.010 0.000 0.249 153 G HA3 -0.304 3.650 3.960 -0.010 0.000 0.249 153 G C 0.026 174.975 174.900 0.080 0.000 0.981 153 G CA -0.047 45.091 45.100 0.064 0.000 0.665 153 G HN 0.236 nan 8.290 nan 0.000 0.528 154 M N 0.290 119.952 119.600 0.103 0.000 2.209 154 M HA 0.521 4.995 4.480 -0.010 0.000 0.355 154 M C 0.043 176.392 176.300 0.083 0.000 1.171 154 M CA -0.590 54.768 55.300 0.097 0.000 1.069 154 M CB 1.551 34.225 32.600 0.122 0.000 1.622 154 M HN 0.110 nan 8.290 nan 0.000 0.459 155 E N 5.696 125.938 120.200 0.069 0.000 2.081 155 E HA 0.375 4.719 4.350 -0.010 0.000 0.281 155 E C -2.505 174.228 176.600 0.221 0.000 0.986 155 E CA -1.953 54.505 56.400 0.097 0.000 0.796 155 E CB 0.878 30.586 29.700 0.014 0.000 1.085 155 E HN 0.156 nan 8.360 nan 0.000 0.398 156 P HA 0.120 nan 4.420 nan 0.000 0.277 156 P C -0.816 176.613 177.300 0.214 0.000 1.240 156 P CA -0.701 62.518 63.100 0.199 0.000 0.798 156 P CB 0.758 32.529 31.700 0.119 0.000 0.979 157 L N 3.319 124.555 121.223 0.021 0.000 2.313 157 L HA 0.276 4.610 4.340 -0.010 0.000 0.282 157 L C -0.439 176.331 176.870 -0.167 0.000 1.092 157 L CA -0.220 54.410 54.840 -0.349 0.000 0.831 157 L CB -0.400 41.290 42.059 -0.615 0.000 1.159 157 L HN 0.162 nan 8.230 nan 0.000 0.442 158 I N 5.923 126.416 120.570 -0.129 0.000 2.301 158 I HA 0.226 4.390 4.170 -0.010 0.000 0.292 158 I C 0.224 176.299 176.117 -0.071 0.000 1.046 158 I CA 0.117 61.381 61.300 -0.060 0.000 1.282 158 I CB 0.504 38.496 38.000 -0.013 0.000 1.409 158 I HN 0.471 nan 8.210 nan 0.000 0.484 159 K N 7.838 128.215 120.400 -0.038 0.000 2.227 159 K HA 0.613 4.927 4.320 -0.010 0.000 0.280 159 K C -0.482 176.150 176.600 0.053 0.000 1.041 159 K CA -0.463 55.826 56.287 0.002 0.000 0.905 159 K CB 1.208 33.739 32.500 0.052 0.000 1.068 159 K HN 0.583 nan 8.250 nan 0.000 0.470 160 I N 0.150 120.748 120.570 0.047 0.000 2.785 160 I HA 0.416 4.579 4.170 -0.010 0.000 0.302 160 I C 0.192 176.355 176.117 0.078 0.000 1.069 160 I CA -0.675 60.663 61.300 0.063 0.000 1.045 160 I CB 1.967 39.983 38.000 0.027 0.000 1.236 160 I HN 0.541 nan 8.210 nan 0.000 0.429 161 N N 1.471 120.231 118.700 0.100 0.000 2.082 161 N HA 0.130 4.864 4.740 -0.010 0.000 0.228 161 N C -0.873 174.668 175.510 0.050 0.000 1.341 161 N CA -0.131 52.958 53.050 0.066 0.000 0.873 161 N CB 0.374 38.904 38.487 0.071 0.000 1.137 161 N HN 0.893 nan 8.380 nan 0.000 0.505 162 D N -1.009 119.422 120.400 0.052 0.000 2.744 162 D HA 0.173 4.807 4.640 -0.010 0.000 0.304 162 D C 0.553 176.869 176.300 0.027 0.000 1.179 162 D CA -0.656 53.365 54.000 0.036 0.000 1.024 162 D CB 1.083 41.906 40.800 0.039 0.000 1.453 162 D HN -0.140 nan 8.370 nan 0.000 0.529 163 E N -0.731 119.481 120.200 0.021 0.000 2.106 163 E HA -0.232 4.112 4.350 -0.010 0.000 0.192 163 E C 1.252 177.861 176.600 0.015 0.000 0.984 163 E CA 1.094 57.503 56.400 0.016 0.000 0.806 163 E CB -0.011 29.698 29.700 0.014 0.000 0.750 163 E HN 0.429 nan 8.360 nan 0.000 0.458 164 N N 0.926 119.635 118.700 0.015 0.000 2.120 164 N HA -0.169 4.565 4.740 -0.010 0.000 0.188 164 N C 1.317 176.834 175.510 0.012 0.000 1.024 164 N CA 1.786 54.843 53.050 0.012 0.000 0.852 164 N CB -0.127 38.366 38.487 0.010 0.000 1.003 164 N HN 0.100 nan 8.380 nan 0.000 0.424 165 D N 0.000 120.411 120.400 0.017 0.000 2.116 165 D HA -0.163 4.471 4.640 -0.010 0.000 0.193 165 D C 1.902 178.210 176.300 0.015 0.000 0.998 165 D CA 0.715 54.725 54.000 0.018 0.000 0.836 165 D CB -0.518 40.303 40.800 0.034 0.000 0.951 165 D HN 0.267 nan 8.370 nan 0.000 0.449 166 L N 1.194 122.427 121.223 0.016 0.000 2.046 166 L HA -0.159 4.175 4.340 -0.010 0.000 0.208 166 L C 1.371 178.248 176.870 0.011 0.000 1.077 166 L CA 1.858 56.706 54.840 0.013 0.000 0.747 166 L CB -0.642 41.425 42.059 0.012 0.000 0.896 166 L HN -0.150 nan 8.230 nan 0.000 0.432 167 D N -0.236 120.170 120.400 0.010 0.000 2.123 167 D HA -0.216 4.418 4.640 -0.010 0.000 0.196 167 D C 2.317 178.622 176.300 0.008 0.000 0.992 167 D CA 1.968 55.973 54.000 0.009 0.000 0.833 167 D CB -0.193 40.611 40.800 0.007 0.000 0.954 167 D HN 0.448 nan 8.370 nan 0.000 0.455 168 I N 0.964 121.539 120.570 0.007 0.000 2.179 168 I HA -0.247 3.917 4.170 -0.010 0.000 0.242 168 I C 2.468 178.590 176.117 0.009 0.000 1.088 168 I CA 1.023 62.327 61.300 0.006 0.000 1.357 168 I CB -0.253 37.749 38.000 0.002 0.000 1.051 168 I HN -0.069 nan 8.210 nan 0.000 0.409 169 A N 0.951 123.777 122.820 0.010 0.000 1.940 169 A HA -0.165 4.149 4.320 -0.010 0.000 0.219 169 A C 2.279 179.874 177.584 0.017 0.000 1.176 169 A CA 1.538 53.583 52.037 0.013 0.000 0.631 169 A CB -0.807 18.200 19.000 0.012 0.000 0.814 169 A HN 0.417 nan 8.150 nan 0.000 0.446 170 L N -1.540 119.692 121.223 0.015 0.000 2.179 170 L HA -0.052 4.282 4.340 -0.010 0.000 0.208 170 L C 2.700 179.578 176.870 0.014 0.000 1.096 170 L CA 1.188 56.038 54.840 0.016 0.000 0.779 170 L CB -0.454 41.613 42.059 0.014 0.000 0.922 170 L HN 0.446 nan 8.230 nan 0.000 0.443 171 R N 1.584 122.091 120.500 0.012 0.000 2.073 171 R HA -0.180 4.154 4.340 -0.010 0.000 0.234 171 R C 2.328 178.636 176.300 0.012 0.000 1.134 171 R CA 1.913 58.019 56.100 0.010 0.000 0.952 171 R CB -0.346 29.959 30.300 0.008 0.000 0.850 171 R HN 0.510 nan 8.270 nan 0.000 0.433 172 I N -2.540 118.038 120.570 0.014 0.000 3.001 172 I HA 0.213 4.377 4.170 -0.010 0.000 0.268 172 I C 0.792 176.922 176.117 0.022 0.000 1.267 172 I CA 0.933 62.244 61.300 0.018 0.000 1.472 172 I CB -0.014 37.998 38.000 0.019 0.000 1.089 172 I HN 0.337 nan 8.210 nan 0.000 0.468 173 G N 1.666 110.479 108.800 0.022 0.000 2.204 173 G HA2 -0.128 3.826 3.960 -0.010 0.000 0.244 173 G HA3 -0.128 3.826 3.960 -0.010 0.000 0.244 173 G C 0.273 175.193 174.900 0.034 0.000 1.062 173 G CA -0.072 45.042 45.100 0.025 0.000 0.798 173 G HN 0.963 nan 8.290 nan 0.000 0.496 174 A N -0.336 122.507 122.820 0.039 0.000 2.477 174 A HA 0.660 4.974 4.320 -0.010 0.000 0.246 174 A C 1.316 178.940 177.584 0.067 0.000 1.078 174 A CA 0.322 52.393 52.037 0.056 0.000 0.770 174 A CB 0.320 19.348 19.000 0.047 0.000 1.011 174 A HN 0.367 nan 8.150 nan 0.000 0.494 175 R N 0.699 121.257 120.500 0.096 0.000 2.437 175 R HA 0.213 4.547 4.340 -0.010 0.000 0.257 175 R C -1.205 175.209 176.300 0.189 0.000 0.927 175 R CA 0.184 56.344 56.100 0.099 0.000 1.078 175 R CB 0.173 30.506 30.300 0.055 0.000 1.161 175 R HN 0.599 nan 8.270 nan 0.000 0.529 176 F N 1.144 121.091 119.950 -0.006 0.000 2.828 176 F HA 0.504 5.024 4.527 -0.010 0.000 0.355 176 F C -1.098 174.696 175.800 -0.010 0.000 1.200 176 F CA -1.831 56.162 58.000 -0.012 0.000 1.062 176 F CB 0.647 39.641 39.000 -0.010 0.000 1.351 176 F HN -0.213 nan 8.300 nan 0.000 0.504 177 I N 3.864 124.422 120.570 -0.020 0.000 2.433 177 I HA 0.533 4.696 4.170 -0.010 0.000 0.292 177 I C 0.366 176.368 176.117 -0.192 0.000 1.001 177 I CA -0.976 60.258 61.300 -0.110 0.000 1.119 177 I CB 2.131 40.117 38.000 -0.025 0.000 1.289 177 I HN 0.671 nan 8.210 nan 0.000 0.438 178 G N 6.626 115.307 108.800 -0.198 0.000 2.370 178 G HA2 0.634 4.588 3.960 -0.010 0.000 0.317 178 G HA3 0.634 4.588 3.960 -0.010 0.000 0.317 178 G C -0.778 174.075 174.900 -0.079 0.000 1.162 178 G CA -0.352 44.650 45.100 -0.164 0.000 0.922 178 G HN 0.404 nan 8.290 nan 0.000 0.454 179 I N 2.674 123.208 120.570 -0.060 0.000 2.287 179 I HA 0.140 4.304 4.170 -0.010 0.000 0.290 179 I C 0.148 176.251 176.117 -0.024 0.000 1.069 179 I CA -0.424 60.859 61.300 -0.029 0.000 1.237 179 I CB 1.570 39.559 38.000 -0.019 0.000 1.418 179 I HN 0.082 nan 8.210 nan 0.000 0.481 180 V N 5.470 125.362 119.914 -0.036 0.000 2.368 180 V HA 0.165 4.279 4.120 -0.010 0.000 0.266 180 V C 0.676 176.692 176.094 -0.128 0.000 1.045 180 V CA -0.249 62.001 62.300 -0.084 0.000 0.899 180 V CB 0.956 32.684 31.823 -0.158 0.000 1.006 180 V HN 0.739 nan 8.190 nan 0.000 0.470 181 S N 4.816 120.478 115.700 -0.063 0.000 3.812 181 S HA 0.595 5.059 4.470 -0.010 0.000 0.195 181 S C 0.357 174.848 174.600 -0.182 0.000 1.460 181 S CA -0.109 58.056 58.200 -0.058 0.000 1.052 181 S CB -0.006 63.220 63.200 0.043 0.000 1.385 181 S HN 0.915 nan 8.310 nan 0.000 0.490 182 A N 1.229 123.753 122.820 -0.493 0.000 2.498 182 A HA 0.644 4.958 4.320 -0.010 0.000 0.298 182 A C -1.037 176.228 177.584 -0.533 0.000 1.075 182 A CA -0.865 50.666 52.037 -0.844 0.000 0.714 182 A CB 1.112 19.000 19.000 -1.854 0.000 1.299 182 A HN 0.347 nan 8.150 nan 0.000 0.407 183 D N 0.896 121.077 120.400 -0.364 0.000 2.295 183 D HA 0.243 4.877 4.640 -0.010 0.000 0.248 183 D C 0.439 176.661 176.300 -0.129 0.000 1.154 183 D CA -0.090 53.813 54.000 -0.161 0.000 0.857 183 D CB 0.427 41.193 40.800 -0.057 0.000 1.117 183 D HN 0.508 nan 8.370 nan 0.000 0.468 184 W N 2.315 123.602 121.300 -0.021 0.000 2.392 184 W HA -0.068 4.592 4.660 0.000 0.000 0.279 184 W C 1.922 178.574 176.519 0.222 0.000 1.225 184 W CA 0.301 57.689 57.345 0.072 0.000 1.233 184 W CB 0.224 29.693 29.460 0.016 0.000 1.122 184 W HN 0.567 nan 8.180 nan 0.000 0.561 185 E N -1.160 119.254 120.200 0.356 0.000 2.072 185 E HA -0.182 4.162 4.350 -0.010 0.000 0.191 185 E C 2.145 178.914 176.600 0.282 0.000 0.985 185 E CA 2.338 58.927 56.400 0.315 0.000 0.801 185 E CB -0.310 29.493 29.700 0.171 0.000 0.750 185 E HN 0.243 nan 8.360 nan 0.000 0.452 186 T N -2.897 111.741 114.554 0.140 0.000 2.959 186 T HA 0.227 4.571 4.350 -0.010 0.000 0.254 186 T C 0.868 175.544 174.700 -0.039 0.000 1.003 186 T CA -0.318 61.796 62.100 0.023 0.000 0.950 186 T CB 0.219 69.095 68.868 0.013 0.000 1.090 186 T HN 0.116 nan 8.240 nan 0.000 0.503 187 L N 0.427 121.630 121.223 -0.034 0.000 3.865 187 L HA -0.168 4.166 4.340 -0.010 0.000 0.408 187 L C 0.414 177.321 176.870 0.062 0.000 1.209 187 L CA 0.419 55.207 54.840 -0.087 0.000 0.940 187 L CB -2.638 39.409 42.059 -0.021 0.000 1.971 187 L HN 0.732 nan 8.230 nan 0.000 0.899 188 E N 0.711 120.912 120.200 0.002 0.000 2.301 188 E HA 0.606 4.949 4.350 -0.010 0.000 0.275 188 E C 0.183 176.839 176.600 0.093 0.000 1.030 188 E CA -0.514 55.931 56.400 0.076 0.000 0.852 188 E CB 1.116 30.833 29.700 0.028 0.000 1.060 188 E HN 0.353 nan 8.360 nan 0.000 0.401 189 I N 2.015 122.730 120.570 0.242 0.000 2.775 189 I HA 0.044 4.207 4.170 -0.010 0.000 0.290 189 I C 0.770 176.931 176.117 0.073 0.000 1.203 189 I CA 0.790 62.237 61.300 0.244 0.000 1.433 189 I CB 0.396 38.514 38.000 0.197 0.000 1.354 189 I HN 0.733 nan 8.210 nan 0.000 0.579 190 N N 5.656 124.370 118.700 0.024 0.000 2.621 190 N HA 0.212 4.946 4.740 -0.010 0.000 0.271 190 N C -0.281 175.229 175.510 0.000 0.000 1.181 190 N CA -0.516 52.531 53.050 -0.005 0.000 0.805 190 N CB 0.666 39.127 38.487 -0.044 0.000 1.351 190 N HN 0.529 nan 8.380 nan 0.000 0.539 191 K N 1.523 121.934 120.400 0.019 0.000 2.446 191 K HA 0.075 4.389 4.320 -0.010 0.000 0.203 191 K C 1.614 178.224 176.600 0.016 0.000 1.027 191 K CA 0.294 56.594 56.287 0.023 0.000 1.166 191 K CB 0.553 33.073 32.500 0.034 0.000 0.869 191 K HN 0.630 nan 8.250 nan 0.000 0.504 192 E N 1.844 122.050 120.200 0.011 0.000 2.023 192 E HA -0.220 4.124 4.350 -0.010 0.000 0.196 192 E C 1.539 178.146 176.600 0.011 0.000 1.003 192 E CA 1.677 58.084 56.400 0.011 0.000 0.809 192 E CB -0.596 29.109 29.700 0.008 0.000 0.755 192 E HN 0.237 nan 8.360 nan 0.000 0.449 193 N N 0.000 118.705 118.700 0.008 0.000 2.459 193 N HA -0.089 4.644 4.740 -0.010 0.000 0.181 193 N C 1.863 177.380 175.510 0.012 0.000 1.046 193 N CA 1.010 54.066 53.050 0.010 0.000 0.904 193 N CB -0.133 38.359 38.487 0.008 0.000 0.964 193 N HN 0.660 nan 8.380 nan 0.000 0.444 194 Q N 1.196 121.004 119.800 0.013 0.000 1.998 194 Q HA -0.259 4.075 4.340 -0.010 0.000 0.209 194 Q C 2.308 178.321 176.000 0.021 0.000 1.002 194 Q CA 2.713 58.527 55.803 0.018 0.000 0.858 194 Q CB -0.012 28.742 28.738 0.026 0.000 0.932 194 Q HN 0.417 nan 8.270 nan 0.000 0.416 195 R N 1.486 122.000 120.500 0.024 0.000 2.152 195 R HA -0.154 4.180 4.340 -0.010 0.000 0.232 195 R C 1.990 178.302 176.300 0.021 0.000 1.117 195 R CA 1.947 58.062 56.100 0.025 0.000 0.981 195 R CB -1.030 29.286 30.300 0.025 0.000 0.870 195 R HN 0.645 nan 8.270 nan 0.000 0.451 196 K N 0.027 120.438 120.400 0.017 0.000 2.186 196 K HA 0.107 4.421 4.320 -0.010 0.000 0.202 196 K C 2.142 178.750 176.600 0.014 0.000 1.052 196 K CA 0.989 57.285 56.287 0.015 0.000 0.965 196 K CB -0.156 32.352 32.500 0.014 0.000 0.746 196 K HN 0.358 nan 8.250 nan 0.000 0.457 197 L N 1.221 122.452 121.223 0.013 0.000 2.017 197 L HA -0.123 4.211 4.340 -0.010 0.000 0.208 197 L C 2.592 179.468 176.870 0.011 0.000 1.073 197 L CA 1.185 56.031 54.840 0.012 0.000 0.745 197 L CB -0.342 41.723 42.059 0.010 0.000 0.894 197 L HN 0.144 nan 8.230 nan 0.000 0.432 198 I N -0.815 119.762 120.570 0.012 0.000 2.286 198 I HA -0.274 3.890 4.170 -0.010 0.000 0.248 198 I C 2.437 178.562 176.117 0.013 0.000 1.115 198 I CA 1.079 62.386 61.300 0.011 0.000 1.392 198 I CB -0.205 37.805 38.000 0.016 0.000 1.065 198 I HN 0.149 nan 8.210 nan 0.000 0.418 199 S N 0.202 115.912 115.700 0.016 0.000 2.474 199 S HA -0.059 4.404 4.470 -0.010 0.000 0.235 199 S C 1.827 176.435 174.600 0.014 0.000 0.997 199 S CA 1.123 59.332 58.200 0.016 0.000 0.949 199 S CB -0.166 63.044 63.200 0.016 0.000 0.766 199 S HN 0.410 nan 8.310 nan 0.000 0.517 200 M N 0.386 119.994 119.600 0.013 0.000 2.509 200 M HA 0.246 4.720 4.480 -0.010 0.000 0.250 200 M C -0.046 176.261 176.300 0.012 0.000 1.132 200 M CA 0.413 55.720 55.300 0.012 0.000 1.080 200 M CB 0.037 32.644 32.600 0.011 0.000 1.408 200 M HN 0.131 nan 8.290 nan 0.000 0.484 201 I N 1.685 122.262 120.570 0.012 0.000 2.441 201 I HA 0.155 4.319 4.170 -0.010 0.000 0.287 201 I C -1.929 174.197 176.117 0.014 0.000 1.049 201 I CA -2.027 59.280 61.300 0.012 0.000 1.381 201 I CB 0.431 38.437 38.000 0.010 0.000 1.409 201 I HN -0.169 nan 8.210 nan 0.000 0.523 202 P HA -0.019 nan 4.420 nan 0.000 0.265 202 P C 0.574 177.884 177.300 0.017 0.000 1.187 202 P CA -0.022 63.087 63.100 0.016 0.000 0.766 202 P CB 0.543 32.253 31.700 0.017 0.000 0.820 203 S N 1.343 117.052 115.700 0.015 0.000 2.474 203 S HA -0.164 4.300 4.470 -0.010 0.000 0.235 203 S C 1.166 175.775 174.600 0.016 0.000 0.997 203 S CA 1.020 59.230 58.200 0.016 0.000 0.949 203 S CB -1.135 62.074 63.200 0.015 0.000 0.766 203 S HN 0.694 nan 8.310 nan 0.000 0.517 204 N N 0.507 119.217 118.700 0.016 0.000 2.461 204 N HA 0.069 4.802 4.740 -0.010 0.000 0.188 204 N C -0.357 175.166 175.510 0.021 0.000 1.134 204 N CA -0.132 52.927 53.050 0.015 0.000 0.878 204 N CB 0.092 38.586 38.487 0.012 0.000 0.972 204 N HN 0.195 nan 8.380 nan 0.000 0.456 205 V N 1.964 121.895 119.914 0.029 0.000 2.394 205 V HA 0.175 4.289 4.120 -0.010 0.000 0.282 205 V C 0.275 176.406 176.094 0.061 0.000 1.031 205 V CA -0.883 61.447 62.300 0.049 0.000 0.881 205 V CB 1.696 33.548 31.823 0.049 0.000 0.982 205 V HN -0.004 nan 8.190 nan 0.000 0.451 206 V N 6.216 126.189 119.914 0.098 0.000 2.446 206 V HA 0.133 4.247 4.120 -0.010 0.000 0.276 206 V C 0.405 176.601 176.094 0.169 0.000 1.030 206 V CA -0.155 62.223 62.300 0.130 0.000 1.033 206 V CB 0.162 32.060 31.823 0.125 0.000 0.993 206 V HN 0.807 nan 8.190 nan 0.000 0.477 207 K N 4.157 124.591 120.400 0.056 0.000 2.185 207 K HA 0.675 4.988 4.320 -0.010 0.000 0.269 207 K C -1.012 175.535 176.600 -0.089 0.000 0.987 207 K CA -0.575 55.702 56.287 -0.016 0.000 0.865 207 K CB 2.093 34.569 32.500 -0.039 0.000 1.090 207 K HN 0.436 nan 8.250 nan 0.000 0.450 208 V N 2.331 122.168 119.914 -0.128 0.000 2.448 208 V HA 0.441 4.555 4.120 -0.010 0.000 0.295 208 V C -0.307 175.693 176.094 -0.157 0.000 1.025 208 V CA -1.003 61.186 62.300 -0.184 0.000 0.859 208 V CB 1.507 33.213 31.823 -0.195 0.000 0.988 208 V HN 0.911 nan 8.190 nan 0.000 0.431 209 A N 4.145 126.857 122.820 -0.179 0.000 2.328 209 A HA 0.882 5.195 4.320 -0.010 0.000 0.284 209 A C 0.198 177.795 177.584 0.022 0.000 1.160 209 A CA 0.056 52.070 52.037 -0.039 0.000 0.818 209 A CB 0.674 19.712 19.000 0.062 0.000 1.087 209 A HN 1.376 nan 8.150 nan 0.000 0.504 210 A N 1.589 124.431 122.820 0.036 0.000 2.435 210 A HA 0.839 5.153 4.320 -0.010 0.000 0.304 210 A C -0.583 177.091 177.584 0.150 0.000 1.064 210 A CA -0.543 51.534 52.037 0.067 0.000 0.727 210 A CB 0.527 19.543 19.000 0.027 0.000 1.284 210 A HN 2.050 nan 8.150 nan 0.000 0.415 211 F N 0.322 120.238 119.950 -0.056 0.000 2.152 211 F HA 0.126 4.648 4.527 -0.008 0.000 0.518 211 F C 1.177 176.947 175.800 -0.050 0.000 1.286 211 F CA 1.393 59.347 58.000 -0.078 0.000 1.663 211 F CB -0.280 38.636 39.000 -0.139 0.000 2.663 211 F HN 2.448 nan 8.300 nan 0.000 0.723 212 G N 4.755 113.299 108.800 -0.427 0.000 2.153 212 G HA2 -0.301 3.653 3.960 -0.010 0.000 0.252 212 G HA3 -0.301 3.653 3.960 -0.010 0.000 0.252 212 G C 0.010 174.853 174.900 -0.096 0.000 0.994 212 G CA 0.024 44.990 45.100 -0.224 0.000 0.698 212 G HN 0.993 nan 8.290 nan 0.000 0.521 213 I N 1.591 122.097 120.570 -0.106 0.000 2.337 213 I HA 0.392 4.556 4.170 -0.010 0.000 0.291 213 I C 1.313 177.341 176.117 -0.148 0.000 1.046 213 I CA 0.477 61.704 61.300 -0.122 0.000 1.324 213 I CB 1.478 39.387 38.000 -0.152 0.000 1.409 213 I HN 0.258 nan 8.210 nan 0.000 0.494 214 S N 1.956 117.617 115.700 -0.064 0.000 2.728 214 S HA 0.313 4.777 4.470 -0.010 0.000 0.257 214 S C 0.249 175.008 174.600 0.265 0.000 1.060 214 S CA -0.027 58.235 58.200 0.104 0.000 1.126 214 S CB 0.293 63.535 63.200 0.069 0.000 1.099 214 S HN 0.635 nan 8.310 nan 0.000 0.617 215 E N 1.138 121.429 120.200 0.152 0.000 2.317 215 E HA 0.607 4.951 4.350 -0.010 0.000 0.270 215 E C 0.173 176.861 176.600 0.148 0.000 0.885 215 E CA -0.904 55.616 56.400 0.200 0.000 0.760 215 E CB 0.940 30.688 29.700 0.078 0.000 1.227 215 E HN 0.141 nan 8.360 nan 0.000 0.434 216 R N 0.585 121.204 120.500 0.198 0.000 2.092 216 R HA -0.126 4.208 4.340 -0.010 0.000 0.231 216 R C 1.364 177.658 176.300 -0.009 0.000 1.119 216 R CA 1.532 57.698 56.100 0.111 0.000 0.970 216 R CB -0.089 30.272 30.300 0.102 0.000 0.864 216 R HN 0.708 nan 8.270 nan 0.000 0.440 217 N N 1.186 119.889 118.700 0.005 0.000 2.069 217 N HA -0.193 4.541 4.740 -0.010 0.000 0.191 217 N C 1.509 177.001 175.510 -0.031 0.000 1.031 217 N CA 1.582 54.626 53.050 -0.010 0.000 0.852 217 N CB -0.181 38.308 38.487 0.004 0.000 1.018 217 N HN 0.426 nan 8.380 nan 0.000 0.423 218 E N 0.722 120.898 120.200 -0.040 0.000 2.058 218 E HA -0.152 4.192 4.350 -0.010 0.000 0.194 218 E C 2.145 178.679 176.600 -0.110 0.000 0.997 218 E CA 0.869 57.238 56.400 -0.052 0.000 0.801 218 E CB -0.169 29.498 29.700 -0.055 0.000 0.746 218 E HN 0.378 nan 8.360 nan 0.000 0.450 219 I N 1.210 121.624 120.570 -0.260 0.000 2.179 219 I HA -0.296 3.868 4.170 -0.010 0.000 0.242 219 I C 3.001 178.915 176.117 -0.338 0.000 1.088 219 I CA 1.776 62.716 61.300 -0.601 0.000 1.357 219 I CB -0.735 36.792 38.000 -0.788 0.000 1.051 219 I HN 0.227 nan 8.210 nan 0.000 0.409 220 E N 1.150 121.252 120.200 -0.164 0.000 2.058 220 E HA -0.293 4.050 4.350 -0.010 0.000 0.194 220 E C 1.934 178.539 176.600 0.007 0.000 0.997 220 E CA 1.805 58.173 56.400 -0.054 0.000 0.801 220 E CB -0.937 28.746 29.700 -0.029 0.000 0.746 220 E HN 0.665 nan 8.360 nan 0.000 0.450 221 E N -0.421 119.784 120.200 0.008 0.000 2.085 221 E HA -0.117 4.226 4.350 -0.010 0.000 0.194 221 E C 2.137 178.783 176.600 0.077 0.000 0.994 221 E CA 1.097 57.520 56.400 0.037 0.000 0.801 221 E CB -0.078 29.639 29.700 0.028 0.000 0.743 221 E HN 0.317 nan 8.360 nan 0.000 0.453 222 L N 0.688 121.983 121.223 0.119 0.000 2.141 222 L HA -0.101 4.233 4.340 -0.010 0.000 0.209 222 L C 2.203 179.236 176.870 0.271 0.000 1.094 222 L CA 1.404 56.377 54.840 0.222 0.000 0.763 222 L CB -0.526 41.767 42.059 0.391 0.000 0.908 222 L HN 0.030 nan 8.230 nan 0.000 0.437 223 R N 0.179 120.865 120.500 0.309 0.000 2.115 223 R HA -0.138 4.196 4.340 -0.010 0.000 0.230 223 R C 2.266 178.653 176.300 0.145 0.000 1.111 223 R CA 1.525 57.793 56.100 0.280 0.000 0.976 223 R CB -0.207 30.245 30.300 0.253 0.000 0.870 223 R HN 0.404 nan 8.270 nan 0.000 0.445 224 K N 0.235 120.699 120.400 0.106 0.000 2.217 224 K HA -0.047 4.267 4.320 -0.010 0.000 0.202 224 K C 1.916 178.554 176.600 0.063 0.000 1.051 224 K CA 0.959 57.289 56.287 0.071 0.000 0.952 224 K CB -0.433 32.100 32.500 0.054 0.000 0.736 224 K HN 0.006 nan 8.250 nan 0.000 0.453 225 L N -0.556 120.710 121.223 0.073 0.000 2.599 225 L HA 0.270 4.604 4.340 -0.010 0.000 0.230 225 L C 1.786 178.685 176.870 0.048 0.000 1.141 225 L CA 1.381 56.255 54.840 0.057 0.000 0.877 225 L CB 0.288 42.382 42.059 0.058 0.000 1.009 225 L HN 0.646 nan 8.230 nan 0.000 0.447 226 G N -1.795 107.038 108.800 0.056 0.000 2.184 226 G HA2 -0.218 3.736 3.960 -0.010 0.000 0.206 226 G HA3 -0.218 3.736 3.960 -0.010 0.000 0.206 226 G C 0.278 175.185 174.900 0.013 0.000 0.995 226 G CA -0.054 45.068 45.100 0.037 0.000 0.651 226 G HN 0.040 nan 8.290 nan 0.000 0.511 227 V N 1.123 121.039 119.914 0.004 0.000 2.599 227 V HA 0.150 4.264 4.120 -0.010 0.000 0.300 227 V C 1.518 177.500 176.094 -0.186 0.000 1.034 227 V CA 1.273 63.501 62.300 -0.121 0.000 1.115 227 V CB 1.013 32.728 31.823 -0.180 0.000 0.934 227 V HN 0.449 nan 8.190 nan 0.000 0.485 228 N N 2.283 120.854 118.700 -0.215 0.000 2.305 228 N HA 0.335 5.068 4.740 -0.010 0.000 0.179 228 N C 0.310 175.672 175.510 -0.247 0.000 1.019 228 N CA 0.923 53.889 53.050 -0.140 0.000 0.869 228 N CB 0.136 38.596 38.487 -0.046 0.000 1.000 228 N HN 0.820 nan 8.380 nan 0.000 0.431 229 A N -0.262 122.273 122.820 -0.474 0.000 2.593 229 A HA 0.731 5.045 4.320 -0.010 0.000 0.290 229 A C -1.904 175.218 177.584 -0.770 0.000 1.126 229 A CA -0.602 51.162 52.037 -0.455 0.000 0.695 229 A CB 0.910 19.847 19.000 -0.104 0.000 1.290 229 A HN 0.055 nan 8.150 nan 0.000 0.414 230 F N 0.542 120.496 119.950 0.007 0.000 2.539 230 F HA 0.551 5.072 4.527 -0.010 0.000 0.328 230 F C 0.556 176.342 175.800 -0.024 0.000 1.148 230 F CA -0.392 57.592 58.000 -0.026 0.000 0.940 230 F CB 2.442 41.402 39.000 -0.068 0.000 1.194 230 F HN 0.422 nan 8.300 nan 0.000 0.438 231 S N 5.074 120.847 115.700 0.121 0.000 2.452 231 S HA 0.759 5.223 4.470 -0.010 0.000 0.284 231 S C -0.697 173.987 174.600 0.140 0.000 1.171 231 S CA -0.305 57.971 58.200 0.127 0.000 1.064 231 S CB -0.094 63.181 63.200 0.126 0.000 0.967 231 S HN 0.511 nan 8.310 nan 0.000 0.484 232 I N 5.919 126.565 120.570 0.127 0.000 2.478 232 I HA 0.389 4.553 4.170 -0.010 0.000 0.287 232 I C 0.663 176.863 176.117 0.138 0.000 1.042 232 I CA -0.722 60.632 61.300 0.089 0.000 1.067 232 I CB 1.714 39.682 38.000 -0.054 0.000 1.233 232 I HN 0.779 nan 8.210 nan 0.000 0.431 233 H N 2.173 121.252 119.070 0.015 0.000 2.356 233 H HA 0.033 4.583 4.556 -0.010 0.000 0.306 233 H C 1.917 177.260 175.328 0.024 0.000 1.142 233 H CA 0.839 56.911 56.048 0.040 0.000 1.673 233 H CB 0.240 30.012 29.762 0.018 0.000 1.505 233 H HN 0.612 nan 8.280 nan 0.000 0.638 234 S N 0.542 116.303 115.700 0.102 0.000 2.368 234 S HA -0.231 4.233 4.470 -0.010 0.000 0.226 234 S C 2.439 177.060 174.600 0.035 0.000 1.044 234 S CA 1.974 60.181 58.200 0.013 0.000 1.062 234 S CB -0.496 62.657 63.200 -0.078 0.000 0.931 234 S HN 0.348 nan 8.310 nan 0.000 0.440 235 S N 0.131 115.871 115.700 0.067 0.000 2.399 235 S HA 0.033 4.497 4.470 -0.010 0.000 0.231 235 S C 1.788 176.493 174.600 0.175 0.000 1.022 235 S CA 1.293 59.569 58.200 0.128 0.000 0.983 235 S CB -0.442 62.889 63.200 0.218 0.000 0.803 235 S HN 0.575 nan 8.310 nan 0.000 0.480 236 L N 0.446 121.803 121.223 0.223 0.000 2.131 236 L HA 0.031 4.365 4.340 -0.010 0.000 0.206 236 L C 2.667 179.691 176.870 0.256 0.000 1.087 236 L CA 0.582 55.591 54.840 0.280 0.000 0.767 236 L CB -0.430 41.841 42.059 0.353 0.000 0.917 236 L HN 0.327 nan 8.230 nan 0.000 0.441 237 M N -0.152 119.513 119.600 0.109 0.000 2.149 237 M HA -0.185 4.288 4.480 -0.010 0.000 0.261 237 M C 2.299 178.579 176.300 -0.033 0.000 1.064 237 M CA 1.759 57.012 55.300 -0.078 0.000 1.102 237 M CB -1.031 31.466 32.600 -0.171 0.000 1.369 237 M HN 0.216 nan 8.290 nan 0.000 0.408 238 R N -0.418 120.085 120.500 0.005 0.000 2.153 238 R HA -0.002 4.332 4.340 -0.010 0.000 0.218 238 R C 0.457 176.765 176.300 0.013 0.000 1.072 238 R CA 0.590 56.688 56.100 -0.002 0.000 0.990 238 R CB 0.000 30.297 30.300 -0.005 0.000 0.889 238 R HN 0.233 nan 8.270 nan 0.000 0.452 239 N N -0.484 118.243 118.700 0.046 0.000 2.751 239 N HA 0.140 4.874 4.740 -0.010 0.000 0.238 239 N C -2.503 173.052 175.510 0.075 0.000 1.351 239 N CA -1.663 51.405 53.050 0.029 0.000 0.751 239 N CB 1.419 39.899 38.487 -0.012 0.000 1.342 239 N HN -0.263 nan 8.380 nan 0.000 0.540 240 P HA -0.090 nan 4.420 nan 0.000 0.218 240 P C 0.847 178.280 177.300 0.223 0.000 1.148 240 P CA 1.030 64.277 63.100 0.245 0.000 0.822 240 P CB 0.471 32.298 31.700 0.211 0.000 0.784 241 E N -0.272 119.964 120.200 0.060 0.000 2.338 241 E HA -0.139 4.205 4.350 -0.010 0.000 0.197 241 E C 1.634 178.176 176.600 -0.097 0.000 1.007 241 E CA 0.739 57.160 56.400 0.033 0.000 0.849 241 E CB -0.327 29.351 29.700 -0.037 0.000 0.774 241 E HN 0.396 nan 8.360 nan 0.000 0.506 242 K N 0.518 120.815 120.400 -0.171 0.000 2.362 242 K HA -0.106 4.208 4.320 -0.010 0.000 0.200 242 K C 2.051 178.296 176.600 -0.593 0.000 1.046 242 K CA 0.207 56.212 56.287 -0.470 0.000 0.952 242 K CB -0.157 31.979 32.500 -0.608 0.000 0.753 242 K HN 0.069 nan 8.250 nan 0.000 0.466 243 I N 1.970 122.405 120.570 -0.225 0.000 2.264 243 I HA -0.306 3.858 4.170 -0.010 0.000 0.248 243 I C 1.525 177.463 176.117 -0.298 0.000 1.111 243 I CA 1.732 62.957 61.300 -0.125 0.000 1.382 243 I CB 0.088 38.028 38.000 -0.099 0.000 1.060 243 I HN 0.000 nan 8.210 nan 0.000 0.418 244 K N 0.068 120.213 120.400 -0.426 0.000 2.217 244 K HA -0.118 4.196 4.320 -0.010 0.000 0.202 244 K C 1.932 178.395 176.600 -0.228 0.000 1.051 244 K CA 1.382 57.427 56.287 -0.404 0.000 0.952 244 K CB -0.136 32.151 32.500 -0.355 0.000 0.736 244 K HN 0.460 nan 8.250 nan 0.000 0.453 245 E N 0.073 120.109 120.200 -0.274 0.000 2.051 245 E HA -0.091 4.253 4.350 -0.010 0.000 0.189 245 E C 1.604 178.136 176.600 -0.112 0.000 0.979 245 E CA 0.833 57.094 56.400 -0.232 0.000 0.803 245 E CB -0.060 29.430 29.700 -0.350 0.000 0.761 245 E HN 0.174 nan 8.360 nan 0.000 0.451 246 F N 0.968 120.872 119.950 -0.077 0.000 2.333 246 F HA -0.075 4.446 4.527 -0.009 0.000 0.300 246 F C 2.175 177.934 175.800 -0.069 0.000 1.083 246 F CA 0.676 58.627 58.000 -0.081 0.000 1.395 246 F CB -0.473 38.487 39.000 -0.067 0.000 1.056 246 F HN 0.082 nan 8.300 nan 0.000 0.529 247 I N -2.823 117.820 120.570 0.122 0.000 3.861 247 I HA 0.175 4.339 4.170 -0.010 0.000 0.329 247 I C 0.534 176.684 176.117 0.055 0.000 1.321 247 I CA -0.030 61.329 61.300 0.098 0.000 1.126 247 I CB -0.469 37.603 38.000 0.120 0.000 1.018 247 I HN -0.189 nan 8.210 nan 0.000 0.407 248 L N 0.000 121.241 121.223 0.030 0.000 2.949 248 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 248 L CA 0.000 54.848 54.840 0.013 0.000 0.813 248 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 248 L HN 0.000 nan 8.230 nan 0.000 0.502