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 1ir2_1_I DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL SDEQIAAQVD YIVANGWIPC LEFAESDKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKSARD WQPANKRSV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.363 176.300 0.105 0.000 1.140 2 M CA 0.000 55.344 55.300 0.074 0.000 0.988 2 M CB 0.000 32.652 32.600 0.086 0.000 1.302 3 V N 1.898 121.866 119.914 0.090 0.000 2.394 3 V HA 0.308 4.428 4.120 0.000 0.000 0.282 3 V C -0.510 175.675 176.094 0.152 0.000 1.031 3 V CA -0.359 62.012 62.300 0.117 0.000 0.881 3 V CB 1.642 33.505 31.823 0.067 0.000 0.982 3 V HN 0.846 nan 8.190 nan 0.000 0.451 4 W N 4.505 125.814 121.300 0.016 0.000 2.446 4 W HA 0.126 4.786 4.660 0.000 0.000 0.316 4 W C 0.556 177.082 176.519 0.012 0.000 1.376 4 W CA 0.080 57.438 57.345 0.021 0.000 1.300 4 W CB 1.067 30.550 29.460 0.038 0.000 1.351 4 W HN 0.612 nan 8.180 nan 0.000 0.530 5 T N 8.031 122.418 114.554 -0.279 0.000 2.916 5 T HA 0.086 4.436 4.350 0.000 0.000 0.303 5 T C -1.033 173.599 174.700 -0.113 0.000 1.025 5 T CA -1.004 60.990 62.100 -0.178 0.000 1.142 5 T CB 1.268 70.002 68.868 -0.224 0.000 0.947 5 T HN 0.403 nan 8.240 nan 0.000 0.544 6 P HA 0.193 nan 4.420 nan 0.000 0.264 6 P C -0.252 177.038 177.300 -0.017 0.000 1.259 6 P CA -0.014 63.100 63.100 0.023 0.000 0.841 6 P CB 0.357 32.084 31.700 0.044 0.000 1.232 7 V N 1.579 121.464 119.914 -0.049 0.000 2.407 7 V HA 0.205 4.325 4.120 0.000 0.000 0.278 7 V C 0.477 176.529 176.094 -0.070 0.000 1.037 7 V CA -0.532 61.737 62.300 -0.052 0.000 0.900 7 V CB -0.343 31.448 31.823 -0.053 0.000 0.983 7 V HN 0.192 nan 8.190 nan 0.000 0.459 8 N N 3.376 122.047 118.700 -0.049 0.000 2.705 8 N HA -0.214 4.526 4.740 0.000 0.000 0.255 8 N C 0.173 175.659 175.510 -0.041 0.000 1.008 8 N CA 0.542 53.570 53.050 -0.038 0.000 0.742 8 N CB -0.583 37.867 38.487 -0.062 0.000 0.906 8 N HN 0.752 nan 8.380 nan 0.000 0.541 9 N N 0.603 119.287 118.700 -0.027 0.000 2.517 9 N HA 0.084 4.824 4.740 0.000 0.000 0.285 9 N C -0.944 174.594 175.510 0.047 0.000 1.528 9 N CA -0.234 52.802 53.050 -0.024 0.000 0.892 9 N CB 0.542 38.957 38.487 -0.121 0.000 1.356 9 N HN 0.171 nan 8.380 nan 0.000 0.495 10 K N 0.526 120.970 120.400 0.073 0.000 2.382 10 K HA 0.118 4.438 4.320 0.000 0.000 0.275 10 K C 0.346 177.052 176.600 0.177 0.000 1.009 10 K CA 0.155 56.465 56.287 0.039 0.000 0.970 10 K CB 0.793 33.212 32.500 -0.134 0.000 0.934 10 K HN 0.161 nan 8.250 nan 0.000 0.479 11 M N 1.246 120.926 119.600 0.134 0.000 2.849 11 M HA 0.371 4.851 4.480 0.000 0.000 0.299 11 M C -0.141 176.274 176.300 0.191 0.000 1.223 11 M CA -0.543 54.870 55.300 0.189 0.000 0.856 11 M CB 0.420 33.115 32.600 0.158 0.000 1.680 11 M HN 0.490 nan 8.290 nan 0.000 0.506 12 F N 0.687 120.748 119.950 0.185 0.000 2.556 12 F HA 0.221 4.748 4.527 0.000 0.000 0.384 12 F C 0.239 176.092 175.800 0.088 0.000 1.493 12 F CA -0.045 58.036 58.000 0.134 0.000 1.119 12 F CB 0.466 39.538 39.000 0.121 0.000 1.280 12 F HN 0.518 nan 8.300 nan 0.000 0.525 13 E N -1.025 119.275 120.200 0.167 0.000 3.395 13 E HA -0.247 4.103 4.350 0.000 0.000 0.254 13 E C 0.042 176.713 176.600 0.118 0.000 1.446 13 E CA 1.122 57.580 56.400 0.097 0.000 2.083 13 E CB -1.021 28.678 29.700 -0.002 0.000 2.051 13 E HN 0.196 nan 8.360 nan 0.000 0.502 14 T N 1.380 115.920 114.554 -0.023 0.000 2.765 14 T HA 0.046 4.396 4.350 0.000 0.000 0.275 14 T C 0.621 175.275 174.700 -0.076 0.000 1.007 14 T CA 1.343 63.322 62.100 -0.201 0.000 1.175 14 T CB -0.456 68.146 68.868 -0.443 0.000 0.993 14 T HN 0.404 nan 8.240 nan 0.000 0.510 15 F N 0.560 120.578 119.950 0.114 0.000 2.544 15 F HA -0.281 4.246 4.527 0.000 0.000 0.389 15 F C 2.002 177.890 175.800 0.147 0.000 0.588 15 F CA 0.810 58.858 58.000 0.080 0.000 1.461 15 F CB -2.702 36.269 39.000 -0.048 0.000 1.995 15 F HN 0.684 nan 8.300 nan 0.000 0.282 16 S N -1.412 114.518 115.700 0.383 0.000 2.555 16 S HA -0.050 4.420 4.470 0.000 0.000 0.230 16 S C 1.268 176.003 174.600 0.224 0.000 0.978 16 S CA 1.086 59.467 58.200 0.303 0.000 0.934 16 S CB -0.488 62.896 63.200 0.307 0.000 0.766 16 S HN 0.443 nan 8.310 nan 0.000 0.533 17 Y N 1.252 121.679 120.300 0.210 0.000 2.457 17 Y HA 0.517 5.067 4.550 0.000 0.000 0.263 17 Y C 0.713 176.721 175.900 0.179 0.000 1.164 17 Y CA -0.642 57.584 58.100 0.211 0.000 1.274 17 Y CB 0.040 38.603 38.460 0.172 0.000 1.097 17 Y HN 0.220 nan 8.280 nan 0.000 0.523 18 L N 0.113 121.494 121.223 0.264 0.000 2.365 18 L HA 0.452 4.792 4.340 0.000 0.000 0.267 18 L C -2.086 174.851 176.870 0.111 0.000 1.033 18 L CA -2.264 52.671 54.840 0.159 0.000 0.802 18 L CB 0.697 42.813 42.059 0.095 0.000 1.267 18 L HN -0.168 nan 8.230 nan 0.000 0.457 19 P HA 0.142 nan 4.420 nan 0.000 0.270 19 P C -2.501 174.822 177.300 0.038 0.000 1.223 19 P CA -0.856 62.280 63.100 0.059 0.000 0.785 19 P CB -0.231 31.489 31.700 0.035 0.000 0.923 20 P HA -0.004 nan 4.420 nan 0.000 0.262 20 P C -0.382 176.907 177.300 -0.019 0.000 1.182 20 P CA 0.533 63.648 63.100 0.026 0.000 0.761 20 P CB 0.140 31.867 31.700 0.045 0.000 0.795 21 L N 2.312 123.503 121.223 -0.053 0.000 2.453 21 L HA 0.090 4.430 4.340 0.000 0.000 0.272 21 L C 1.211 178.045 176.870 -0.060 0.000 1.182 21 L CA 0.002 54.778 54.840 -0.107 0.000 0.858 21 L CB 0.152 42.097 42.059 -0.191 0.000 1.120 21 L HN 0.482 nan 8.230 nan 0.000 0.474 22 S N 0.657 116.318 115.700 -0.066 0.000 2.645 22 S HA 0.139 4.609 4.470 0.000 0.000 0.266 22 S C 0.648 175.229 174.600 -0.032 0.000 1.258 22 S CA -0.902 57.274 58.200 -0.039 0.000 0.990 22 S CB 1.325 64.501 63.200 -0.039 0.000 0.967 22 S HN 0.584 nan 8.310 nan 0.000 0.556 23 D N 0.680 121.070 120.400 -0.016 0.000 2.149 23 D HA -0.157 4.483 4.640 0.000 0.000 0.198 23 D C 1.649 177.945 176.300 -0.007 0.000 0.990 23 D CA 1.562 55.560 54.000 -0.004 0.000 0.839 23 D CB -0.270 40.529 40.800 -0.003 0.000 0.948 23 D HN 0.857 nan 8.370 nan 0.000 0.460 24 E N 0.556 120.744 120.200 -0.020 0.000 2.072 24 E HA -0.184 4.166 4.350 0.000 0.000 0.191 24 E C 1.952 178.527 176.600 -0.042 0.000 0.985 24 E CA 0.810 57.196 56.400 -0.024 0.000 0.801 24 E CB 0.135 29.819 29.700 -0.027 0.000 0.750 24 E HN 0.315 nan 8.360 nan 0.000 0.452 25 Q N 0.011 119.766 119.800 -0.075 0.000 2.167 25 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 25 Q C 2.282 178.196 176.000 -0.144 0.000 0.970 25 Q CA 1.105 56.826 55.803 -0.137 0.000 0.855 25 Q CB 0.044 28.666 28.738 -0.193 0.000 0.911 25 Q HN 0.412 nan 8.270 nan 0.000 0.438 26 I N 0.500 121.028 120.570 -0.069 0.000 2.286 26 I HA -0.218 3.952 4.170 0.000 0.000 0.245 26 I C 2.382 178.555 176.117 0.095 0.000 1.104 26 I CA 0.799 62.123 61.300 0.040 0.000 1.397 26 I CB -0.349 37.728 38.000 0.129 0.000 1.072 26 I HN 0.139 nan 8.210 nan 0.000 0.417 27 A N 0.829 123.679 122.820 0.051 0.000 1.933 27 A HA -0.150 4.170 4.320 0.000 0.000 0.218 27 A C 2.521 180.142 177.584 0.061 0.000 1.175 27 A CA 1.781 53.853 52.037 0.058 0.000 0.628 27 A CB -0.695 18.324 19.000 0.032 0.000 0.814 27 A HN 0.433 nan 8.150 nan 0.000 0.444 28 A N -1.150 121.684 122.820 0.025 0.000 1.930 28 A HA -0.149 4.171 4.320 0.000 0.000 0.217 28 A C 2.103 179.733 177.584 0.076 0.000 1.175 28 A CA 1.547 53.598 52.037 0.023 0.000 0.627 28 A CB -0.373 18.604 19.000 -0.039 0.000 0.815 28 A HN 0.492 nan 8.150 nan 0.000 0.443 29 Q N -0.291 119.556 119.800 0.078 0.000 2.119 29 Q HA -0.069 4.271 4.340 0.000 0.000 0.201 29 Q C 2.304 178.497 176.000 0.322 0.000 0.972 29 Q CA 1.463 57.388 55.803 0.204 0.000 0.847 29 Q CB -0.744 28.105 28.738 0.186 0.000 0.903 29 Q HN 0.490 nan 8.270 nan 0.000 0.433 30 V N 2.001 122.065 119.914 0.249 0.000 2.343 30 V HA -0.221 3.899 4.120 0.000 0.000 0.247 30 V C 1.731 177.927 176.094 0.171 0.000 1.051 30 V CA 1.876 64.298 62.300 0.204 0.000 1.036 30 V CB -0.513 31.396 31.823 0.142 0.000 0.654 30 V HN 0.249 nan 8.190 nan 0.000 0.451 31 D N -0.993 119.497 120.400 0.149 0.000 2.178 31 D HA -0.200 4.440 4.640 0.000 0.000 0.201 31 D C 1.937 178.324 176.300 0.146 0.000 0.980 31 D CA 1.365 55.434 54.000 0.115 0.000 0.842 31 D CB -0.205 40.651 40.800 0.093 0.000 0.948 31 D HN 0.556 nan 8.370 nan 0.000 0.472 32 Y N 1.553 121.900 120.300 0.077 0.000 2.181 32 Y HA -0.141 4.409 4.550 0.000 0.000 0.288 32 Y C 2.216 178.172 175.900 0.092 0.000 1.146 32 Y CA 0.965 59.118 58.100 0.089 0.000 1.164 32 Y CB -0.400 38.162 38.460 0.169 0.000 0.982 32 Y HN -0.096 nan 8.280 nan 0.000 0.515 33 I N -1.293 119.396 120.570 0.199 0.000 2.142 33 I HA -0.329 3.842 4.170 0.000 0.000 0.240 33 I C 2.227 178.324 176.117 -0.033 0.000 1.078 33 I CA 1.464 62.880 61.300 0.193 0.000 1.343 33 I CB -0.704 37.444 38.000 0.248 0.000 1.046 33 I HN 0.038 nan 8.210 nan 0.000 0.405 34 V N 1.141 121.048 119.914 -0.011 0.000 2.295 34 V HA -0.289 3.831 4.120 0.000 0.000 0.246 34 V C 2.753 178.757 176.094 -0.150 0.000 1.049 34 V CA 1.987 64.256 62.300 -0.052 0.000 1.024 34 V CB -1.113 30.709 31.823 -0.002 0.000 0.648 34 V HN 0.507 nan 8.190 nan 0.000 0.447 35 A N 0.194 122.915 122.820 -0.165 0.000 1.978 35 A HA -0.229 4.091 4.320 0.000 0.000 0.220 35 A C 1.948 179.308 177.584 -0.374 0.000 1.170 35 A CA 2.023 53.938 52.037 -0.204 0.000 0.636 35 A CB -0.561 18.359 19.000 -0.135 0.000 0.810 35 A HN 0.624 nan 8.150 nan 0.000 0.448 36 N N -1.024 117.274 118.700 -0.670 0.000 2.336 36 N HA 0.114 4.854 4.740 0.000 0.000 0.189 36 N C 1.023 175.965 175.510 -0.946 0.000 1.113 36 N CA 0.897 53.300 53.050 -1.079 0.000 0.858 36 N CB 0.327 37.428 38.487 -2.310 0.000 0.970 36 N HN 0.613 nan 8.380 nan 0.000 0.471 37 G N 0.742 109.227 108.800 -0.526 0.000 2.221 37 G HA2 -0.212 3.749 3.960 0.000 0.000 0.265 37 G HA3 -0.212 3.749 3.960 0.000 0.000 0.265 37 G C -0.237 174.595 174.900 -0.114 0.000 1.041 37 G CA -0.145 44.801 45.100 -0.258 0.000 0.807 37 G HN 0.208 nan 8.290 nan 0.000 0.502 38 W N -0.701 120.593 121.300 -0.010 0.000 2.253 38 W HA 0.663 5.323 4.660 0.000 0.000 0.348 38 W C 0.823 177.366 176.519 0.040 0.000 1.229 38 W CA -1.667 55.690 57.345 0.019 0.000 1.335 38 W CB 0.326 29.776 29.460 -0.017 0.000 1.165 38 W HN 0.056 nan 8.180 nan 0.000 0.631 39 I N 3.740 124.509 120.570 0.331 0.000 2.291 39 I HA 0.134 4.304 4.170 0.000 0.000 0.292 39 I C -2.021 174.146 176.117 0.084 0.000 1.064 39 I CA -1.777 59.639 61.300 0.194 0.000 1.269 39 I CB 0.388 38.530 38.000 0.237 0.000 1.418 39 I HN -0.210 nan 8.210 nan 0.000 0.485 40 P HA 0.162 nan 4.420 nan 0.000 0.275 40 P C -0.778 176.497 177.300 -0.040 0.000 1.228 40 P CA -0.337 62.756 63.100 -0.011 0.000 0.786 40 P CB 0.876 32.592 31.700 0.026 0.000 0.927 41 C N 3.268 122.524 119.300 -0.074 0.000 3.181 41 C HA 0.509 4.969 4.460 0.000 0.000 0.362 41 C C -1.577 173.416 174.990 0.006 0.000 1.125 41 C CA -0.488 58.532 59.018 0.003 0.000 1.265 41 C CB -0.007 27.781 27.740 0.081 0.000 1.632 41 C HN 0.443 nan 8.230 nan 0.000 0.525 42 L N 4.091 125.395 121.223 0.134 0.000 2.325 42 L HA 0.715 5.055 4.340 0.000 0.000 0.278 42 L C -0.147 176.896 176.870 0.289 0.000 1.023 42 L CA -0.184 54.746 54.840 0.150 0.000 0.811 42 L CB 1.699 43.837 42.059 0.132 0.000 1.249 42 L HN 0.666 nan 8.230 nan 0.000 0.431 43 E N 2.249 122.625 120.200 0.293 0.000 2.340 43 E HA 0.614 4.964 4.350 0.000 0.000 0.273 43 E C -1.599 175.352 176.600 0.585 0.000 0.891 43 E CA -0.652 56.000 56.400 0.419 0.000 0.757 43 E CB 2.929 32.824 29.700 0.326 0.000 1.231 43 E HN 0.351 nan 8.360 nan 0.000 0.439 44 F N -0.452 119.638 119.950 0.233 0.000 2.662 44 F HA 0.921 5.448 4.527 0.000 0.000 0.312 44 F C -1.423 174.129 175.800 -0.413 0.000 1.113 44 F CA -1.177 56.784 58.000 -0.066 0.000 0.951 44 F CB 1.312 40.187 39.000 -0.208 0.000 1.344 44 F HN 0.520 nan 8.300 nan 0.000 0.462 45 A N 0.869 123.270 122.820 -0.700 0.000 2.594 45 A HA 0.575 4.896 4.320 0.000 0.000 0.296 45 A C -1.099 176.242 177.584 -0.405 0.000 1.061 45 A CA -0.691 50.852 52.037 -0.824 0.000 0.689 45 A CB 1.250 19.311 19.000 -1.566 0.000 1.280 45 A HN 1.070 nan 8.150 nan 0.000 0.406 46 E N 1.214 121.274 120.200 -0.234 0.000 2.392 46 E HA 0.363 4.713 4.350 0.000 0.000 0.256 46 E C 0.514 177.109 176.600 -0.010 0.000 1.145 46 E CA 0.075 56.444 56.400 -0.052 0.000 0.929 46 E CB 0.669 30.363 29.700 -0.009 0.000 0.998 46 E HN 0.380 nan 8.360 nan 0.000 0.442 47 S N 1.356 117.130 115.700 0.124 0.000 2.372 47 S HA -0.202 4.269 4.470 0.000 0.000 0.227 47 S C 1.067 175.732 174.600 0.107 0.000 1.044 47 S CA 1.787 60.127 58.200 0.234 0.000 1.050 47 S CB -0.418 62.926 63.200 0.240 0.000 0.901 47 S HN 0.584 nan 8.310 nan 0.000 0.447 48 D N 0.659 121.101 120.400 0.069 0.000 2.384 48 D HA -0.019 4.621 4.640 0.000 0.000 0.222 48 D C 1.036 177.347 176.300 0.018 0.000 0.976 48 D CA 0.789 54.823 54.000 0.057 0.000 0.915 48 D CB 0.031 40.861 40.800 0.049 0.000 0.896 48 D HN 0.329 nan 8.370 nan 0.000 0.523 49 K N -0.286 120.080 120.400 -0.057 0.000 2.478 49 K HA 0.347 4.667 4.320 0.000 0.000 0.205 49 K C 1.049 177.542 176.600 -0.178 0.000 1.033 49 K CA -0.131 56.100 56.287 -0.093 0.000 1.091 49 K CB 1.384 33.797 32.500 -0.144 0.000 0.844 49 K HN -0.053 nan 8.250 nan 0.000 0.507 50 A N 0.194 122.872 122.820 -0.235 0.000 1.935 50 A HA 0.060 4.380 4.320 0.000 0.000 0.214 50 A C 0.345 177.755 177.584 -0.291 0.000 1.178 50 A CA 0.911 52.706 52.037 -0.403 0.000 0.640 50 A CB -0.065 18.340 19.000 -0.993 0.000 0.825 50 A HN 0.189 nan 8.150 nan 0.000 0.447 51 Y N -0.819 119.467 120.300 -0.024 0.000 2.446 51 Y HA 0.451 5.001 4.550 0.000 0.000 0.338 51 Y C 0.495 176.371 175.900 -0.039 0.000 1.055 51 Y CA -1.302 56.745 58.100 -0.088 0.000 1.101 51 Y CB 1.274 39.644 38.460 -0.149 0.000 1.221 51 Y HN 0.130 nan 8.280 nan 0.000 0.460 52 V N 0.660 120.621 119.914 0.078 0.000 2.814 52 V HA 0.390 4.510 4.120 0.000 0.000 0.307 52 V C 0.045 176.179 176.094 0.067 0.000 1.089 52 V CA -0.264 62.052 62.300 0.026 0.000 1.212 52 V CB 0.030 31.768 31.823 -0.141 0.000 0.912 52 V HN 0.831 nan 8.190 nan 0.000 0.497 53 S N 1.869 117.635 115.700 0.110 0.000 2.685 53 S HA 0.588 5.058 4.470 0.000 0.000 0.282 53 S C -0.188 174.514 174.600 0.170 0.000 1.159 53 S CA -0.764 57.505 58.200 0.116 0.000 0.833 53 S CB 2.009 65.266 63.200 0.094 0.000 1.151 53 S HN 0.746 nan 8.310 nan 0.000 0.485 54 N N 0.512 119.291 118.700 0.133 0.000 2.197 54 N HA 0.085 4.825 4.740 0.000 0.000 0.228 54 N C 1.230 176.760 175.510 0.034 0.000 1.212 54 N CA 0.308 53.435 53.050 0.128 0.000 0.883 54 N CB 0.341 38.892 38.487 0.107 0.000 1.107 54 N HN 0.868 nan 8.380 nan 0.000 0.519 55 E N 0.915 121.137 120.200 0.036 0.000 2.114 55 E HA -0.172 4.179 4.350 0.000 0.000 0.199 55 E C 0.931 177.472 176.600 -0.098 0.000 1.008 55 E CA 1.402 57.793 56.400 -0.015 0.000 0.810 55 E CB -0.312 29.398 29.700 0.016 0.000 0.739 55 E HN -0.027 nan 8.360 nan 0.000 0.456 56 S N 1.087 116.727 115.700 -0.100 0.000 2.447 56 S HA 0.029 4.499 4.470 0.000 0.000 0.233 56 S C 1.994 176.077 174.600 -0.863 0.000 1.006 56 S CA 0.729 58.752 58.200 -0.295 0.000 0.957 56 S CB -0.156 62.984 63.200 -0.101 0.000 0.773 56 S HN 0.530 nan 8.310 nan 0.000 0.507 57 A N 1.217 123.523 122.820 -0.857 0.000 2.178 57 A HA 0.007 4.328 4.320 0.000 0.000 0.218 57 A C 1.870 179.092 177.584 -0.604 0.000 1.157 57 A CA 0.674 52.046 52.037 -1.108 0.000 0.689 57 A CB -0.687 18.064 19.000 -0.415 0.000 0.787 57 A HN 0.573 nan 8.150 nan 0.000 0.465 58 I N -1.087 119.252 120.570 -0.384 0.000 2.614 58 I HA -0.187 3.983 4.170 0.000 0.000 0.258 58 I C 2.009 178.034 176.117 -0.153 0.000 1.189 58 I CA 1.019 62.203 61.300 -0.192 0.000 1.462 58 I CB -0.049 37.877 38.000 -0.122 0.000 1.092 58 I HN 0.291 nan 8.210 nan 0.000 0.442 59 R N -0.253 120.111 120.500 -0.227 0.000 2.317 59 R HA 0.116 4.456 4.340 0.000 0.000 0.208 59 R C -0.182 176.233 176.300 0.191 0.000 0.914 59 R CA -0.136 55.945 56.100 -0.031 0.000 1.060 59 R CB 0.158 30.460 30.300 0.002 0.000 1.015 59 R HN 0.115 nan 8.270 nan 0.000 0.498 60 F N -0.109 119.780 119.950 -0.101 0.000 2.380 60 F HA 0.451 4.978 4.527 0.000 0.000 0.321 60 F C 1.478 177.234 175.800 -0.073 0.000 1.103 60 F CA -1.688 56.245 58.000 -0.110 0.000 1.067 60 F CB 0.103 39.008 39.000 -0.158 0.000 1.265 60 F HN -0.082 nan 8.300 nan 0.000 0.517 61 G N -0.303 108.574 108.800 0.129 0.000 2.773 61 G HA2 0.235 4.195 3.960 0.000 0.000 0.186 61 G HA3 0.235 4.195 3.960 0.000 0.000 0.186 61 G C -0.487 174.444 174.900 0.052 0.000 1.411 61 G CA -0.510 44.620 45.100 0.050 0.000 1.054 61 G HN 0.451 nan 8.290 nan 0.000 0.579 62 S N 0.614 116.322 115.700 0.014 0.000 3.811 62 S HA 0.243 4.713 4.470 0.000 0.000 0.205 62 S C 0.636 175.229 174.600 -0.012 0.000 1.445 62 S CA -0.129 58.079 58.200 0.013 0.000 1.097 62 S CB -0.261 62.941 63.200 0.004 0.000 1.350 62 S HN 0.917 nan 8.310 nan 0.000 0.471 63 V N -1.183 118.714 119.914 -0.028 0.000 2.925 63 V HA 0.292 4.412 4.120 0.000 0.000 0.361 63 V C 1.144 177.190 176.094 -0.080 0.000 1.361 63 V CA -0.111 62.127 62.300 -0.104 0.000 1.184 63 V CB -0.245 31.436 31.823 -0.236 0.000 1.245 63 V HN 0.510 nan 8.190 nan 0.000 0.575 64 S N -1.234 114.508 115.700 0.071 0.000 2.561 64 S HA 0.038 4.508 4.470 0.000 0.000 0.225 64 S C 0.905 175.526 174.600 0.035 0.000 0.977 64 S CA 0.311 58.605 58.200 0.157 0.000 0.926 64 S CB -0.907 62.394 63.200 0.167 0.000 0.769 64 S HN 0.633 nan 8.310 nan 0.000 0.533 65 C N 2.565 121.862 119.300 -0.005 0.000 2.419 65 C HA 0.149 4.609 4.460 0.000 0.000 0.398 65 C C 1.478 176.424 174.990 -0.074 0.000 1.498 65 C CA -0.008 58.990 59.018 -0.033 0.000 1.494 65 C CB -2.019 25.711 27.740 -0.016 0.000 2.485 65 C HN 0.812 nan 8.230 nan 0.000 0.608 66 L N 2.200 123.327 121.223 -0.161 0.000 4.001 66 L HA -0.241 4.099 4.340 0.000 0.000 0.413 66 L C -0.234 176.430 176.870 -0.343 0.000 1.185 66 L CA 0.450 55.163 54.840 -0.212 0.000 0.963 66 L CB -1.577 40.466 42.059 -0.027 0.000 1.976 66 L HN 0.838 nan 8.230 nan 0.000 0.939 67 Y N 0.162 120.090 120.300 -0.619 0.000 2.364 67 Y HA 0.655 5.205 4.550 0.000 0.000 0.340 67 Y C -0.469 175.046 175.900 -0.642 0.000 0.975 67 Y CA -0.782 57.094 58.100 -0.374 0.000 1.089 67 Y CB 1.033 39.480 38.460 -0.021 0.000 1.192 67 Y HN 0.030 nan 8.280 nan 0.000 0.454 68 Y N 3.104 123.092 120.300 -0.520 0.000 2.544 68 Y HA 0.321 4.871 4.550 0.000 0.000 0.342 68 Y C -0.586 175.057 175.900 -0.429 0.000 1.062 68 Y CA -1.486 56.459 58.100 -0.257 0.000 1.023 68 Y CB 1.451 39.833 38.460 -0.130 0.000 1.308 68 Y HN 0.528 nan 8.280 nan 0.000 0.457 69 D N 1.561 121.975 120.400 0.024 0.000 2.348 69 D HA 0.191 4.831 4.640 0.000 0.000 0.249 69 D C -0.084 176.259 176.300 0.071 0.000 1.110 69 D CA 0.107 54.133 54.000 0.043 0.000 0.967 69 D CB 0.860 41.743 40.800 0.139 0.000 1.139 69 D HN 0.694 nan 8.370 nan 0.000 0.466 70 N N 0.134 118.896 118.700 0.102 0.000 2.878 70 N HA -0.187 4.553 4.740 0.000 0.000 0.247 70 N C 0.899 176.512 175.510 0.173 0.000 1.021 70 N CA 0.588 53.734 53.050 0.160 0.000 0.873 70 N CB -0.829 37.742 38.487 0.141 0.000 1.128 70 N HN 0.460 nan 8.380 nan 0.000 0.571 71 R N -0.822 119.692 120.500 0.024 0.000 2.093 71 R HA 0.045 4.385 4.340 0.000 0.000 0.224 71 R C 0.084 176.316 176.300 -0.115 0.000 1.101 71 R CA 0.795 56.817 56.100 -0.131 0.000 0.979 71 R CB -0.013 30.131 30.300 -0.259 0.000 0.877 71 R HN 0.173 nan 8.270 nan 0.000 0.441 72 Y N -0.442 119.896 120.300 0.063 0.000 2.319 72 Y HA 0.009 4.559 4.550 0.000 0.000 0.328 72 Y C 0.241 176.313 175.900 0.286 0.000 1.133 72 Y CA -0.393 57.764 58.100 0.095 0.000 1.265 72 Y CB 0.426 38.922 38.460 0.060 0.000 1.218 72 Y HN -0.046 nan 8.280 nan 0.000 0.508 73 W N 0.294 121.653 121.300 0.098 0.000 3.075 73 W HA 0.489 5.149 4.660 0.000 0.000 0.334 73 W C -0.515 175.915 176.519 -0.149 0.000 1.288 73 W CA -1.336 55.971 57.345 -0.063 0.000 1.095 73 W CB 0.588 30.004 29.460 -0.072 0.000 1.564 73 W HN 0.153 nan 8.180 nan 0.000 0.629 74 T N 2.491 116.922 114.554 -0.205 0.000 2.806 74 T HA 0.311 4.661 4.350 0.000 0.000 0.290 74 T C 0.051 174.632 174.700 -0.198 0.000 0.966 74 T CA -0.513 61.335 62.100 -0.420 0.000 1.060 74 T CB 0.502 68.748 68.868 -1.036 0.000 0.927 74 T HN 0.242 nan 8.240 nan 0.000 0.485 75 M N 4.427 124.046 119.600 0.031 0.000 2.188 75 M HA 0.195 4.675 4.480 0.000 0.000 0.354 75 M C -0.464 176.071 176.300 0.392 0.000 1.342 75 M CA -0.491 54.934 55.300 0.209 0.000 1.117 75 M CB 0.507 33.190 32.600 0.138 0.000 1.670 75 M HN 0.711 nan 8.290 nan 0.000 0.466 76 W N 8.753 130.243 121.300 0.317 0.000 2.358 76 W HA 0.194 4.854 4.660 0.000 0.000 0.307 76 W C -0.108 176.508 176.519 0.161 0.000 1.203 76 W CA -0.201 57.317 57.345 0.288 0.000 1.279 76 W CB 0.518 30.088 29.460 0.184 0.000 1.264 76 W HN 0.907 nan 8.180 nan 0.000 0.474 77 K N 1.921 122.064 120.400 -0.428 0.000 1.699 77 K HA -0.309 4.011 4.320 0.000 0.000 0.127 77 K C -0.302 176.247 176.600 -0.085 0.000 1.157 77 K CA 1.597 57.674 56.287 -0.350 0.000 0.341 77 K CB -1.343 30.871 32.500 -0.476 0.000 0.645 77 K HN 0.550 nan 8.250 nan 0.000 0.848 78 L N 0.561 121.761 121.223 -0.039 0.000 2.341 78 L HA 0.475 4.815 4.340 0.000 0.000 0.254 78 L C -2.495 174.346 176.870 -0.049 0.000 1.040 78 L CA -2.263 52.581 54.840 0.007 0.000 0.837 78 L CB 1.926 44.017 42.059 0.052 0.000 1.425 78 L HN 0.304 nan 8.230 nan 0.000 0.414 79 P HA 0.131 nan 4.420 nan 0.000 0.268 79 P C -0.600 176.373 177.300 -0.545 0.000 1.205 79 P CA 0.200 63.059 63.100 -0.402 0.000 0.771 79 P CB 0.340 31.589 31.700 -0.752 0.000 0.858 80 M N 3.058 122.497 119.600 -0.269 0.000 3.596 80 M HA 0.174 4.654 4.480 0.000 0.000 0.219 80 M C -0.432 175.828 176.300 -0.068 0.000 1.471 80 M CA -0.118 55.115 55.300 -0.113 0.000 1.644 80 M CB -0.933 31.665 32.600 -0.002 0.000 1.083 80 M HN 0.196 nan 8.290 nan 0.000 0.579 81 F N 0.961 120.971 119.950 0.100 0.000 2.608 81 F HA 0.221 4.749 4.527 0.000 0.000 0.380 81 F C 1.643 177.483 175.800 0.067 0.000 1.083 81 F CA 1.064 59.116 58.000 0.087 0.000 1.266 81 F CB -0.133 38.907 39.000 0.066 0.000 1.076 81 F HN 0.766 nan 8.300 nan 0.000 0.574 82 G N 1.202 110.152 108.800 0.250 0.000 2.189 82 G HA2 -0.343 3.617 3.960 0.000 0.000 0.267 82 G HA3 -0.343 3.617 3.960 0.000 0.000 0.267 82 G C 0.293 175.255 174.900 0.103 0.000 0.975 82 G CA -0.149 45.040 45.100 0.149 0.000 0.644 82 G HN 0.967 nan 8.290 nan 0.000 0.537 83 C N 1.319 120.678 119.300 0.100 0.000 2.651 83 C HA 0.610 5.071 4.460 0.000 0.000 0.410 83 C C 1.718 176.740 174.990 0.053 0.000 1.372 83 C CA -0.023 59.037 59.018 0.070 0.000 1.707 83 C CB -0.209 27.569 27.740 0.063 0.000 2.501 83 C HN 0.468 nan 8.230 nan 0.000 0.598 84 R N 2.355 122.880 120.500 0.041 0.000 2.476 84 R HA 0.169 4.509 4.340 0.000 0.000 0.276 84 R C -0.583 175.731 176.300 0.023 0.000 0.941 84 R CA -0.009 56.106 56.100 0.025 0.000 1.088 84 R CB 0.251 30.562 30.300 0.019 0.000 1.216 84 R HN 0.795 nan 8.270 nan 0.000 0.533 85 D N 1.185 121.605 120.400 0.032 0.000 2.440 85 D HA 0.177 4.817 4.640 0.000 0.000 0.239 85 D C -1.508 174.814 176.300 0.037 0.000 1.084 85 D CA -2.272 51.746 54.000 0.031 0.000 0.843 85 D CB 1.874 42.692 40.800 0.031 0.000 1.097 85 D HN -0.163 nan 8.370 nan 0.000 0.531 86 P HA -0.182 nan 4.420 nan 0.000 0.218 86 P C 1.499 178.824 177.300 0.042 0.000 1.148 86 P CA 0.801 63.928 63.100 0.046 0.000 0.822 86 P CB 0.179 31.907 31.700 0.048 0.000 0.784 87 M N -0.120 119.501 119.600 0.035 0.000 2.213 87 M HA -0.132 4.348 4.480 0.000 0.000 0.263 87 M C 2.246 178.566 176.300 0.034 0.000 1.062 87 M CA 1.608 56.926 55.300 0.031 0.000 1.105 87 M CB -1.649 30.966 32.600 0.026 0.000 1.385 87 M HN 0.114 nan 8.290 nan 0.000 0.417 88 Q N -0.516 119.308 119.800 0.040 0.000 2.084 88 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 88 Q C 2.237 178.268 176.000 0.053 0.000 0.978 88 Q CA 1.366 57.197 55.803 0.048 0.000 0.844 88 Q CB -0.314 28.455 28.738 0.051 0.000 0.898 88 Q HN 0.346 nan 8.270 nan 0.000 0.426 89 V N 1.396 121.340 119.914 0.049 0.000 2.295 89 V HA -0.257 3.863 4.120 0.000 0.000 0.246 89 V C 2.222 178.334 176.094 0.030 0.000 1.049 89 V CA 1.569 63.897 62.300 0.046 0.000 1.024 89 V CB -0.568 31.284 31.823 0.048 0.000 0.648 89 V HN 0.337 nan 8.190 nan 0.000 0.447 90 L N -0.672 120.569 121.223 0.029 0.000 2.083 90 L HA -0.169 4.171 4.340 0.000 0.000 0.209 90 L C 2.798 179.669 176.870 0.001 0.000 1.083 90 L CA 1.583 56.432 54.840 0.014 0.000 0.752 90 L CB -0.614 41.458 42.059 0.021 0.000 0.899 90 L HN 0.236 nan 8.230 nan 0.000 0.433 91 R N -0.287 120.223 120.500 0.017 0.000 2.096 91 R HA -0.131 4.209 4.340 0.000 0.000 0.235 91 R C 2.197 178.507 176.300 0.017 0.000 1.127 91 R CA 0.954 57.064 56.100 0.017 0.000 0.968 91 R CB -0.133 30.188 30.300 0.035 0.000 0.861 91 R HN 0.314 nan 8.270 nan 0.000 0.440 92 E N 0.704 120.928 120.200 0.041 0.000 2.150 92 E HA -0.116 4.234 4.350 0.000 0.000 0.193 92 E C 2.001 178.519 176.600 -0.136 0.000 0.985 92 E CA 0.813 57.252 56.400 0.065 0.000 0.814 92 E CB -0.080 29.726 29.700 0.176 0.000 0.752 92 E HN 0.391 nan 8.360 nan 0.000 0.466 93 I N 0.424 120.921 120.570 -0.121 0.000 2.226 93 I HA -0.244 3.926 4.170 0.000 0.000 0.245 93 I C 2.304 178.291 176.117 -0.218 0.000 1.100 93 I CA 0.747 61.935 61.300 -0.187 0.000 1.374 93 I CB -0.239 37.697 38.000 -0.107 0.000 1.057 93 I HN -0.054 nan 8.210 nan 0.000 0.413 94 V N 1.038 120.868 119.914 -0.140 0.000 2.343 94 V HA -0.287 3.833 4.120 0.000 0.000 0.247 94 V C 2.711 178.703 176.094 -0.170 0.000 1.051 94 V CA 2.001 64.225 62.300 -0.127 0.000 1.036 94 V CB -1.056 30.727 31.823 -0.067 0.000 0.654 94 V HN 0.489 nan 8.190 nan 0.000 0.451 95 A N -0.932 121.795 122.820 -0.154 0.000 1.877 95 A HA -0.283 4.037 4.320 0.000 0.000 0.216 95 A C 2.442 179.746 177.584 -0.466 0.000 1.186 95 A CA 2.088 54.049 52.037 -0.126 0.000 0.620 95 A CB -1.218 17.857 19.000 0.126 0.000 0.822 95 A HN 0.609 nan 8.150 nan 0.000 0.443 96 C N -0.007 118.693 119.300 -1.000 0.000 2.436 96 C HA -0.122 4.338 4.460 0.000 0.000 0.277 96 C C 3.224 177.753 174.990 -0.768 0.000 1.241 96 C CA 2.427 60.418 59.018 -1.711 0.000 1.721 96 C CB -1.470 25.227 27.740 -1.737 0.000 2.043 96 C HN 0.744 nan 8.230 nan 0.000 0.472 97 T N -0.954 113.313 114.554 -0.479 0.000 2.881 97 T HA -0.219 4.131 4.350 0.000 0.000 0.270 97 T C 1.884 176.448 174.700 -0.225 0.000 1.068 97 T CA 1.871 63.803 62.100 -0.279 0.000 1.131 97 T CB -0.545 68.198 68.868 -0.209 0.000 0.871 97 T HN 0.771 nan 8.240 nan 0.000 0.479 98 K N 1.446 121.703 120.400 -0.238 0.000 2.062 98 K HA 0.150 4.471 4.320 0.000 0.000 0.205 98 K C 2.597 179.069 176.600 -0.212 0.000 1.051 98 K CA 1.011 57.191 56.287 -0.178 0.000 0.941 98 K CB -0.550 31.870 32.500 -0.134 0.000 0.719 98 K HN 0.382 nan 8.250 nan 0.000 0.440 99 A N 0.254 122.906 122.820 -0.280 0.000 1.968 99 A HA 0.010 4.330 4.320 0.000 0.000 0.217 99 A C 0.426 177.556 177.584 -0.756 0.000 1.169 99 A CA 0.779 52.565 52.037 -0.417 0.000 0.638 99 A CB -0.089 18.764 19.000 -0.244 0.000 0.812 99 A HN 0.299 nan 8.150 nan 0.000 0.446 100 F N -0.491 119.308 119.950 -0.251 0.000 2.660 100 F HA 0.307 4.834 4.527 0.000 0.000 0.352 100 F C -1.735 173.953 175.800 -0.186 0.000 1.257 100 F CA -1.743 56.134 58.000 -0.206 0.000 1.200 100 F CB 1.650 40.471 39.000 -0.299 0.000 1.473 100 F HN 0.060 nan 8.300 nan 0.000 0.561 101 P HA -0.092 nan 4.420 nan 0.000 0.223 101 P C 0.220 177.483 177.300 -0.063 0.000 1.151 101 P CA 1.285 64.341 63.100 -0.074 0.000 0.787 101 P CB 0.488 32.139 31.700 -0.082 0.000 0.788 102 D N -0.582 119.806 120.400 -0.020 0.000 2.402 102 D HA 0.282 4.922 4.640 0.000 0.000 0.216 102 D C 0.712 176.981 176.300 -0.052 0.000 1.128 102 D CA -0.018 53.959 54.000 -0.039 0.000 0.833 102 D CB 0.727 41.526 40.800 -0.002 0.000 0.971 102 D HN 0.143 nan 8.370 nan 0.000 0.503 103 A N 0.040 122.842 122.820 -0.031 0.000 2.299 103 A HA 0.557 4.877 4.320 0.000 0.000 0.332 103 A C -0.907 176.575 177.584 -0.170 0.000 1.131 103 A CA -0.544 51.470 52.037 -0.039 0.000 0.844 103 A CB 0.900 19.957 19.000 0.094 0.000 1.251 103 A HN -0.021 nan 8.150 nan 0.000 0.486 104 Y N -0.003 120.157 120.300 -0.235 0.000 2.319 104 Y HA 0.439 4.989 4.550 0.000 0.000 0.328 104 Y C 0.213 176.019 175.900 -0.158 0.000 1.133 104 Y CA 0.430 58.362 58.100 -0.280 0.000 1.265 104 Y CB 1.300 39.500 38.460 -0.433 0.000 1.218 104 Y HN 0.317 nan 8.280 nan 0.000 0.508 105 V N 4.786 124.759 119.914 0.098 0.000 2.638 105 V HA 0.579 4.700 4.120 0.000 0.000 0.306 105 V C -0.727 175.455 176.094 0.147 0.000 1.052 105 V CA -1.163 61.235 62.300 0.164 0.000 0.885 105 V CB 1.931 33.745 31.823 -0.015 0.000 0.999 105 V HN 0.782 nan 8.190 nan 0.000 0.424 106 R N 3.747 124.363 120.500 0.194 0.000 2.750 106 R HA 0.856 5.196 4.340 0.000 0.000 0.281 106 R C -1.680 174.523 176.300 -0.162 0.000 0.972 106 R CA -0.891 55.179 56.100 -0.049 0.000 0.912 106 R CB 2.282 32.506 30.300 -0.127 0.000 1.187 106 R HN 0.527 nan 8.270 nan 0.000 0.464 107 L N 3.339 124.322 121.223 -0.399 0.000 2.282 107 L HA 0.547 4.887 4.340 0.000 0.000 0.288 107 L C -0.616 175.999 176.870 -0.424 0.000 1.033 107 L CA -0.433 54.157 54.840 -0.418 0.000 0.807 107 L CB 1.705 43.412 42.059 -0.587 0.000 1.209 107 L HN 0.676 nan 8.230 nan 0.000 0.423 108 V N 2.156 121.879 119.914 -0.317 0.000 3.141 108 V HA 1.073 5.193 4.120 0.000 0.000 0.312 108 V C -0.675 175.168 176.094 -0.419 0.000 1.157 108 V CA -0.237 61.834 62.300 -0.382 0.000 1.041 108 V CB 1.424 32.964 31.823 -0.472 0.000 1.071 108 V HN 1.195 nan 8.190 nan 0.000 0.441 109 A N 1.322 123.837 122.820 -0.507 0.000 2.486 109 A HA 0.918 5.238 4.320 0.000 0.000 0.300 109 A C -1.492 175.758 177.584 -0.557 0.000 1.048 109 A CA -0.424 51.373 52.037 -0.401 0.000 0.696 109 A CB 1.435 20.393 19.000 -0.070 0.000 1.278 109 A HN 0.849 nan 8.150 nan 0.000 0.405 110 F N 0.947 120.875 119.950 -0.037 0.000 2.492 110 F HA 0.527 5.054 4.527 0.000 0.000 0.327 110 F C 0.248 176.032 175.800 -0.026 0.000 1.079 110 F CA -0.607 57.359 58.000 -0.057 0.000 0.967 110 F CB 1.865 40.872 39.000 0.012 0.000 1.169 110 F HN 0.537 nan 8.300 nan 0.000 0.472 111 D N 1.929 122.404 120.400 0.125 0.000 2.440 111 D HA 0.084 4.724 4.640 0.000 0.000 0.239 111 D C 0.370 176.772 176.300 0.171 0.000 1.084 111 D CA -0.295 53.786 54.000 0.135 0.000 0.843 111 D CB 0.801 41.571 40.800 -0.050 0.000 1.097 111 D HN 0.643 nan 8.370 nan 0.000 0.531 112 N N 3.321 122.144 118.700 0.205 0.000 2.515 112 N HA -0.133 4.607 4.740 0.000 0.000 0.185 112 N C 0.777 176.347 175.510 0.100 0.000 1.109 112 N CA 0.492 53.627 53.050 0.141 0.000 0.903 112 N CB 0.295 38.871 38.487 0.148 0.000 0.969 112 N HN 0.371 nan 8.380 nan 0.000 0.450 113 Q N 1.171 121.040 119.800 0.115 0.000 2.061 113 Q HA 0.109 4.449 4.340 0.000 0.000 0.195 113 Q C 1.412 177.451 176.000 0.065 0.000 0.967 113 Q CA 1.124 56.979 55.803 0.086 0.000 0.829 113 Q CB -0.063 28.737 28.738 0.103 0.000 0.900 113 Q HN 0.505 nan 8.270 nan 0.000 0.450 114 K N 0.800 121.240 120.400 0.067 0.000 2.400 114 K HA 0.009 4.329 4.320 0.000 0.000 0.194 114 K C 0.064 176.684 176.600 0.033 0.000 1.033 114 K CA -0.095 56.217 56.287 0.042 0.000 1.021 114 K CB 0.245 32.764 32.500 0.031 0.000 0.808 114 K HN 0.212 nan 8.250 nan 0.000 0.505 115 Q N 1.196 121.024 119.800 0.047 0.000 2.448 115 Q HA -0.196 4.144 4.340 0.000 0.000 0.356 115 Q C -1.563 174.458 176.000 0.036 0.000 1.430 115 Q CA 0.148 55.974 55.803 0.038 0.000 1.011 115 Q CB -0.897 27.851 28.738 0.017 0.000 1.203 115 Q HN 0.125 nan 8.270 nan 0.000 0.351 116 V N 1.509 121.462 119.914 0.065 0.000 3.167 116 V HA 0.286 4.406 4.120 0.000 0.000 0.293 116 V C -1.212 174.958 176.094 0.125 0.000 1.379 116 V CA -0.442 61.902 62.300 0.074 0.000 1.019 116 V CB 2.167 33.995 31.823 0.009 0.000 1.115 116 V HN 0.536 nan 8.190 nan 0.000 0.442 117 Q N 2.469 122.365 119.800 0.161 0.000 2.289 117 Q HA 0.234 4.574 4.340 0.000 0.000 0.273 117 Q C 0.490 176.380 176.000 -0.183 0.000 1.029 117 Q CA 0.294 56.097 55.803 0.001 0.000 0.896 117 Q CB 0.961 29.660 28.738 -0.064 0.000 1.182 117 Q HN 0.760 nan 8.270 nan 0.000 0.385 118 I N 1.278 121.634 120.570 -0.358 0.000 3.956 118 I HA 0.241 4.411 4.170 0.000 0.000 0.333 118 I C -0.313 175.568 176.117 -0.393 0.000 1.302 118 I CA -0.081 60.928 61.300 -0.484 0.000 1.122 118 I CB 0.056 37.461 38.000 -0.993 0.000 1.013 118 I HN 0.598 nan 8.210 nan 0.000 0.405 119 M N -0.659 118.764 119.600 -0.295 0.000 2.895 119 M HA 0.898 5.378 4.480 0.000 0.000 0.271 119 M C -0.596 175.627 176.300 -0.128 0.000 1.174 119 M CA -0.449 54.768 55.300 -0.137 0.000 0.816 119 M CB 1.209 33.826 32.600 0.028 0.000 1.647 119 M HN 0.149 nan 8.290 nan 0.000 0.506 120 G N 0.685 109.481 108.800 -0.006 0.000 2.386 120 G HA2 0.599 4.559 3.960 0.000 0.000 0.302 120 G HA3 0.599 4.559 3.960 0.000 0.000 0.302 120 G C -2.009 172.968 174.900 0.128 0.000 1.629 120 G CA -0.402 44.660 45.100 -0.063 0.000 0.917 120 G HN 2.050 nan 8.290 nan 0.000 0.676 121 F N -0.628 119.314 119.950 -0.014 0.000 2.741 121 F HA 0.772 5.300 4.527 0.000 0.000 0.311 121 F C -1.292 174.525 175.800 0.028 0.000 1.149 121 F CA -1.596 56.437 58.000 0.055 0.000 0.930 121 F CB 1.126 40.274 39.000 0.246 0.000 1.312 121 F HN 0.610 nan 8.300 nan 0.000 0.450 122 L N 2.387 123.717 121.223 0.179 0.000 2.416 122 L HA 0.526 4.866 4.340 0.000 0.000 0.272 122 L C 0.622 177.530 176.870 0.063 0.000 1.161 122 L CA 0.164 55.001 54.840 -0.005 0.000 0.845 122 L CB 1.574 43.537 42.059 -0.160 0.000 1.119 122 L HN 0.805 nan 8.230 nan 0.000 0.464 123 V N 0.725 120.609 119.914 -0.049 0.000 3.612 123 V HA 0.373 4.493 4.120 0.000 0.000 0.268 123 V C 0.218 176.264 176.094 -0.080 0.000 1.365 123 V CA -0.027 62.260 62.300 -0.023 0.000 1.044 123 V CB -0.273 31.503 31.823 -0.077 0.000 0.820 123 V HN 0.828 nan 8.190 nan 0.000 0.444 124 Q N 1.002 120.724 119.800 -0.130 0.000 2.340 124 Q HA 0.569 4.909 4.340 0.000 0.000 0.276 124 Q C -1.340 174.475 176.000 -0.308 0.000 1.048 124 Q CA -0.685 55.003 55.803 -0.190 0.000 0.832 124 Q CB 2.928 31.564 28.738 -0.170 0.000 1.373 124 Q HN 0.537 nan 8.270 nan 0.000 0.409 125 R N 4.006 124.263 120.500 -0.404 0.000 2.575 125 R HA 0.531 4.871 4.340 0.000 0.000 0.293 125 R C -2.600 173.378 176.300 -0.537 0.000 0.983 125 R CA -1.691 54.010 56.100 -0.666 0.000 0.887 125 R CB 1.630 31.570 30.300 -0.599 0.000 1.184 125 R HN 0.437 nan 8.270 nan 0.000 0.445 126 P HA -0.029 nan 4.420 nan 0.000 0.264 126 P C -0.440 176.760 177.300 -0.167 0.000 1.193 126 P CA 0.118 63.022 63.100 -0.327 0.000 0.763 126 P CB 0.729 32.252 31.700 -0.297 0.000 0.810 127 K N 1.055 121.406 120.400 -0.082 0.000 2.442 127 K HA -0.076 4.244 4.320 0.000 0.000 0.198 127 K C 1.367 178.000 176.600 0.056 0.000 1.044 127 K CA 1.327 57.618 56.287 0.007 0.000 0.948 127 K CB -0.518 31.985 32.500 0.004 0.000 0.762 127 K HN 0.399 nan 8.250 nan 0.000 0.472 128 S N 0.344 116.065 115.700 0.034 0.000 2.562 128 S HA 0.195 4.665 4.470 0.000 0.000 0.221 128 S C 0.981 175.652 174.600 0.117 0.000 0.975 128 S CA -0.254 57.984 58.200 0.063 0.000 0.918 128 S CB -0.061 63.165 63.200 0.044 0.000 0.772 128 S HN 0.382 nan 8.310 nan 0.000 0.531 129 A N 1.901 124.815 122.820 0.156 0.000 2.477 129 A HA 0.562 4.882 4.320 0.000 0.000 0.246 129 A C 0.853 178.653 177.584 0.361 0.000 1.078 129 A CA -0.453 51.756 52.037 0.285 0.000 0.770 129 A CB 0.211 19.398 19.000 0.311 0.000 1.011 129 A HN 0.352 nan 8.150 nan 0.000 0.494 130 R N 1.380 122.054 120.500 0.290 0.000 2.592 130 R HA 0.081 4.421 4.340 0.000 0.000 0.439 130 R C -0.774 175.594 176.300 0.114 0.000 0.995 130 R CA 0.186 56.368 56.100 0.137 0.000 1.141 130 R CB 0.431 30.767 30.300 0.060 0.000 1.495 130 R HN 0.881 nan 8.270 nan 0.000 0.579 131 D N -0.524 120.048 120.400 0.287 0.000 2.402 131 D HA 0.007 4.647 4.640 0.000 0.000 0.216 131 D C 0.497 176.965 176.300 0.280 0.000 1.128 131 D CA -0.283 53.848 54.000 0.218 0.000 0.833 131 D CB 0.107 41.042 40.800 0.224 0.000 0.971 131 D HN 0.180 nan 8.370 nan 0.000 0.503 132 W N -0.119 121.229 121.300 0.081 0.000 2.975 132 W HA 0.677 5.337 4.660 0.000 0.000 0.342 132 W C -0.928 175.594 176.519 0.005 0.000 1.168 132 W CA -0.967 56.417 57.345 0.065 0.000 1.141 132 W CB 0.479 30.026 29.460 0.146 0.000 1.445 132 W HN -0.370 nan 8.180 nan 0.000 0.560 133 Q N 2.203 121.946 119.800 -0.096 0.000 2.365 133 Q HA 0.428 4.768 4.340 0.000 0.000 0.269 133 Q C -2.210 173.667 176.000 -0.205 0.000 1.061 133 Q CA -1.968 53.635 55.803 -0.333 0.000 0.816 133 Q CB 2.623 31.210 28.738 -0.253 0.000 1.325 133 Q HN 0.183 nan 8.270 nan 0.000 0.446 134 P HA 0.063 nan 4.420 nan 0.000 0.272 134 P C 0.132 177.418 177.300 -0.024 0.000 1.223 134 P CA 0.120 63.175 63.100 -0.074 0.000 0.784 134 P CB 0.782 32.397 31.700 -0.143 0.000 0.923 135 A N 3.566 126.419 122.820 0.056 0.000 1.940 135 A HA -0.287 4.033 4.320 0.000 0.000 0.221 135 A C 1.853 179.426 177.584 -0.018 0.000 1.190 135 A CA 2.437 54.495 52.037 0.034 0.000 0.647 135 A CB -1.591 17.449 19.000 0.067 0.000 0.821 135 A HN 0.777 nan 8.150 nan 0.000 0.457 136 N N -0.518 118.165 118.700 -0.028 0.000 2.453 136 N HA -0.121 4.619 4.740 0.000 0.000 0.183 136 N C 0.770 176.228 175.510 -0.087 0.000 1.041 136 N CA 1.312 54.336 53.050 -0.043 0.000 0.900 136 N CB -0.230 38.236 38.487 -0.034 0.000 0.961 136 N HN 0.583 nan 8.380 nan 0.000 0.443 137 K N 0.164 120.483 120.400 -0.135 0.000 2.537 137 K HA 0.266 4.586 4.320 0.000 0.000 0.206 137 K C 1.032 177.467 176.600 -0.276 0.000 1.041 137 K CA -0.276 55.904 56.287 -0.180 0.000 1.090 137 K CB 0.684 33.075 32.500 -0.181 0.000 0.833 137 K HN 0.099 nan 8.250 nan 0.000 0.493 138 R N 0.883 121.167 120.500 -0.359 0.000 2.148 138 R HA -0.022 4.318 4.340 0.000 0.000 0.223 138 R C 0.848 176.639 176.300 -0.848 0.000 1.088 138 R CA 0.824 56.496 56.100 -0.713 0.000 0.985 138 R CB 0.184 29.938 30.300 -0.910 0.000 0.880 138 R HN 0.078 nan 8.270 nan 0.000 0.451 139 S N -0.550 114.893 115.700 -0.429 0.000 2.548 139 S HA 0.613 5.083 4.470 0.000 0.000 0.286 139 S C -0.241 174.297 174.600 -0.104 0.000 1.098 139 S CA -0.966 57.117 58.200 -0.194 0.000 0.930 139 S CB 2.201 65.432 63.200 0.051 0.000 1.070 139 S HN -0.006 nan 8.310 nan 0.000 0.480 140 V N 0.000 119.880 119.914 -0.056 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.275 62.300 -0.041 0.000 1.235 140 V CB 0.000 31.790 31.823 -0.056 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556