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 1r5u_1_E DATA FIRST_RESID 2 DATA SEQUENCE DQENERNISR LWRAFRTVKE MVKDRGYFIT QEEVELPLED FKAKYCDSMG DATA SEQUENCE RPQRKMMSFQ ANPTEESISK FPDMGSLWVE FCDEPSVGVK TMKTFVIHIQ DATA SEQUENCE EKNFQTGIFV YQNNITPSAM KLVPSIPPAT IETFNEAALV VNITHHELVP DATA SEQUENCE KHIRLSSDEK RELLKRYRLK ESQLPRIQRA DPVALYLGLK RGEVVKIIRK DATA SEQUENCE SETSGRYASY RICM 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.297 176.300 -0.006 0.000 2.045 2 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 2 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 3 Q N 0.608 120.405 119.800 -0.004 0.000 0.736 3 Q HA -0.212 4.128 4.340 0.000 0.000 0.306 3 Q C -0.803 175.196 176.000 -0.001 0.000 1.069 3 Q CA 1.029 56.831 55.803 -0.002 0.000 0.463 3 Q CB -1.109 27.629 28.738 -0.001 0.000 5.195 3 Q HN -0.067 nan 8.270 nan 0.000 0.371 4 E N 0.186 120.387 120.200 0.001 0.000 2.437 4 E HA 0.093 4.443 4.350 0.000 0.000 0.189 4 E C 0.890 177.493 176.600 0.005 0.000 1.054 4 E CA 0.384 56.786 56.400 0.003 0.000 0.874 4 E CB -0.315 29.387 29.700 0.003 0.000 1.011 4 E HN 0.453 nan 8.360 nan 0.000 0.474 5 N N 1.311 120.013 118.700 0.004 0.000 2.250 5 N HA -0.156 4.584 4.740 0.000 0.000 0.181 5 N C 1.631 177.146 175.510 0.008 0.000 1.017 5 N CA 0.774 53.828 53.050 0.007 0.000 0.866 5 N CB 0.380 38.870 38.487 0.005 0.000 0.985 5 N HN 0.034 nan 8.380 nan 0.000 0.429 6 E N 1.534 121.735 120.200 0.002 0.000 2.085 6 E HA -0.194 4.156 4.350 0.000 0.000 0.194 6 E C 2.136 178.737 176.600 0.001 0.000 0.994 6 E CA 1.490 57.888 56.400 -0.003 0.000 0.801 6 E CB -0.203 29.490 29.700 -0.011 0.000 0.743 6 E HN 0.539 nan 8.360 nan 0.000 0.453 7 R N 0.006 120.509 120.500 0.006 0.000 2.062 7 R HA 0.007 4.347 4.340 0.000 0.000 0.226 7 R C 2.130 178.440 176.300 0.016 0.000 1.125 7 R CA 1.401 57.508 56.100 0.012 0.000 0.966 7 R CB -0.833 29.473 30.300 0.009 0.000 0.861 7 R HN 0.052 nan 8.270 nan 0.000 0.433 8 N N 0.916 119.624 118.700 0.014 0.000 2.588 8 N HA -0.123 4.617 4.740 0.000 0.000 0.190 8 N C 1.247 176.772 175.510 0.024 0.000 1.094 8 N CA 1.017 54.077 53.050 0.016 0.000 0.921 8 N CB 0.088 38.585 38.487 0.016 0.000 0.959 8 N HN 0.490 nan 8.380 nan 0.000 0.448 9 I N -1.284 119.303 120.570 0.028 0.000 2.947 9 I HA -0.068 4.103 4.170 0.000 0.000 0.263 9 I C 2.158 178.287 176.117 0.019 0.000 1.130 9 I CA 0.064 61.386 61.300 0.037 0.000 1.448 9 I CB -0.463 37.569 38.000 0.054 0.000 1.222 9 I HN -0.042 nan 8.210 nan 0.000 0.453 10 S N 0.965 116.690 115.700 0.040 0.000 2.441 10 S HA -0.210 4.260 4.470 0.000 0.000 0.242 10 S C 2.078 176.758 174.600 0.134 0.000 1.018 10 S CA 1.683 59.961 58.200 0.129 0.000 0.988 10 S CB -0.194 63.064 63.200 0.097 0.000 0.778 10 S HN 0.307 nan 8.310 nan 0.000 0.498 11 R N -0.222 120.302 120.500 0.041 0.000 2.052 11 R HA 0.125 4.465 4.340 0.000 0.000 0.224 11 R C 2.259 178.537 176.300 -0.037 0.000 1.149 11 R CA 1.118 57.215 56.100 -0.005 0.000 0.962 11 R CB -0.811 29.486 30.300 -0.004 0.000 0.856 11 R HN 0.319 nan 8.270 nan 0.000 0.433 12 L N 0.843 122.053 121.223 -0.021 0.000 2.189 12 L HA -0.184 4.156 4.340 0.000 0.000 0.214 12 L C 1.951 178.728 176.870 -0.156 0.000 1.097 12 L CA 1.579 56.405 54.840 -0.024 0.000 0.764 12 L CB -0.508 41.565 42.059 0.023 0.000 0.900 12 L HN 0.312 nan 8.230 nan 0.000 0.436 13 W N 0.586 121.557 121.300 -0.548 0.000 2.378 13 W HA -0.142 4.518 4.660 0.000 0.000 0.313 13 W C 2.586 178.873 176.519 -0.386 0.000 1.197 13 W CA 1.747 58.517 57.345 -0.959 0.000 1.304 13 W CB -0.398 28.509 29.460 -0.922 0.000 1.148 13 W HN 0.012 nan 8.180 nan 0.000 0.494 14 R N 0.275 120.456 120.500 -0.532 0.000 2.070 14 R HA -0.116 4.224 4.340 0.000 0.000 0.233 14 R C 2.473 178.587 176.300 -0.311 0.000 1.137 14 R CA 1.767 57.498 56.100 -0.614 0.000 0.945 14 R CB -1.296 28.771 30.300 -0.389 0.000 0.845 14 R HN 0.255 nan 8.270 nan 0.000 0.430 15 A N 1.244 123.980 122.820 -0.139 0.000 1.927 15 A HA -0.251 4.069 4.320 0.000 0.000 0.220 15 A C 1.944 179.561 177.584 0.056 0.000 1.185 15 A CA 1.510 53.539 52.037 -0.013 0.000 0.639 15 A CB -0.721 18.321 19.000 0.069 0.000 0.820 15 A HN 0.323 nan 8.150 nan 0.000 0.451 16 F N 0.432 120.309 119.950 -0.122 0.000 1.997 16 F HA -0.201 4.326 4.527 0.000 0.000 0.296 16 F C 2.415 178.125 175.800 -0.150 0.000 1.160 16 F CA 2.179 60.125 58.000 -0.090 0.000 1.176 16 F CB -0.756 38.120 39.000 -0.208 0.000 0.964 16 F HN 0.304 nan 8.300 nan 0.000 0.484 17 R N -0.428 119.940 120.500 -0.221 0.000 2.196 17 R HA -0.258 4.082 4.340 0.000 0.000 0.259 17 R C 1.962 178.123 176.300 -0.232 0.000 1.154 17 R CA 2.636 58.558 56.100 -0.296 0.000 0.976 17 R CB -1.051 28.981 30.300 -0.447 0.000 0.888 17 R HN 0.392 nan 8.270 nan 0.000 0.453 18 T N -0.006 114.438 114.554 -0.183 0.000 2.770 18 T HA -0.040 4.310 4.350 0.000 0.000 0.263 18 T C 1.746 176.381 174.700 -0.108 0.000 1.039 18 T CA 1.397 63.436 62.100 -0.103 0.000 1.142 18 T CB -0.074 68.758 68.868 -0.060 0.000 0.868 18 T HN 0.108 nan 8.240 nan 0.000 0.435 19 V N 1.643 121.476 119.914 -0.134 0.000 2.867 19 V HA -0.116 4.004 4.120 0.000 0.000 0.260 19 V C 2.433 178.416 176.094 -0.185 0.000 1.099 19 V CA 1.253 63.455 62.300 -0.164 0.000 1.122 19 V CB -0.520 31.229 31.823 -0.122 0.000 0.708 19 V HN 0.336 nan 8.190 nan 0.000 0.490 20 K N 0.150 120.392 120.400 -0.263 0.000 2.067 20 K HA -0.045 4.275 4.320 0.000 0.000 0.203 20 K C 2.099 178.623 176.600 -0.127 0.000 1.048 20 K CA 1.044 57.190 56.287 -0.235 0.000 0.954 20 K CB -0.187 32.086 32.500 -0.379 0.000 0.737 20 K HN 0.554 nan 8.250 nan 0.000 0.444 21 E N 1.027 121.161 120.200 -0.110 0.000 2.058 21 E HA -0.204 4.146 4.350 0.000 0.000 0.194 21 E C 2.042 178.612 176.600 -0.051 0.000 0.997 21 E CA 1.423 57.798 56.400 -0.041 0.000 0.801 21 E CB -0.210 29.489 29.700 -0.001 0.000 0.746 21 E HN 0.190 nan 8.360 nan 0.000 0.450 22 M N 0.866 120.385 119.600 -0.134 0.000 2.082 22 M HA -0.228 4.252 4.480 0.000 0.000 0.258 22 M C 2.248 178.377 176.300 -0.285 0.000 1.071 22 M CA 1.722 56.773 55.300 -0.415 0.000 1.103 22 M CB -0.125 32.157 32.600 -0.530 0.000 1.307 22 M HN -0.004 nan 8.290 nan 0.000 0.409 23 V N 1.364 121.176 119.914 -0.171 0.000 2.332 23 V HA -0.317 3.803 4.120 0.000 0.000 0.248 23 V C 2.404 178.556 176.094 0.097 0.000 1.055 23 V CA 2.431 64.717 62.300 -0.023 0.000 1.038 23 V CB -1.277 30.494 31.823 -0.086 0.000 0.651 23 V HN 0.664 nan 8.190 nan 0.000 0.450 24 K N 0.275 120.687 120.400 0.021 0.000 2.057 24 K HA -0.224 4.096 4.320 0.000 0.000 0.207 24 K C 1.650 178.244 176.600 -0.011 0.000 1.049 24 K CA 2.145 58.442 56.287 0.017 0.000 0.931 24 K CB -0.427 32.057 32.500 -0.027 0.000 0.714 24 K HN 0.391 nan 8.250 nan 0.000 0.440 25 D N 1.041 121.429 120.400 -0.020 0.000 2.117 25 D HA -0.101 4.539 4.640 0.000 0.000 0.198 25 D C 2.011 178.266 176.300 -0.075 0.000 0.982 25 D CA 0.971 54.965 54.000 -0.010 0.000 0.828 25 D CB -0.173 40.674 40.800 0.078 0.000 0.967 25 D HN 0.295 nan 8.370 nan 0.000 0.464 26 R N 0.004 120.433 120.500 -0.119 0.000 2.200 26 R HA -0.005 4.335 4.340 0.000 0.000 0.234 26 R C 0.807 176.870 176.300 -0.394 0.000 1.127 26 R CA 1.016 56.997 56.100 -0.200 0.000 0.989 26 R CB -0.066 30.177 30.300 -0.095 0.000 0.869 26 R HN 0.209 nan 8.270 nan 0.000 0.459 27 G N -0.136 108.452 108.800 -0.354 0.000 2.978 27 G HA2 -0.176 3.784 3.960 0.000 0.000 0.193 27 G HA3 -0.176 3.784 3.960 0.000 0.000 0.193 27 G C -0.980 173.526 174.900 -0.657 0.000 1.038 27 G CA -0.857 43.978 45.100 -0.442 0.000 1.103 27 G HN 0.222 nan 8.290 nan 0.000 0.574 28 Y N -0.918 119.361 120.300 -0.035 0.000 2.544 28 Y HA 0.578 5.128 4.550 0.000 0.000 0.342 28 Y C 0.057 176.000 175.900 0.072 0.000 1.062 28 Y CA -1.401 56.709 58.100 0.016 0.000 1.023 28 Y CB 1.687 40.127 38.460 -0.033 0.000 1.308 28 Y HN 0.371 nan 8.280 nan 0.000 0.457 29 F N 5.121 125.172 119.950 0.170 0.000 2.502 29 F HA 0.530 5.057 4.527 0.000 0.000 0.371 29 F C -0.667 175.206 175.800 0.122 0.000 1.083 29 F CA -0.156 57.913 58.000 0.115 0.000 1.174 29 F CB -0.089 38.970 39.000 0.098 0.000 1.096 29 F HN 0.251 nan 8.300 nan 0.000 0.545 30 I N 6.468 126.703 120.570 -0.559 0.000 2.563 30 I HA 0.062 4.232 4.170 0.000 0.000 0.281 30 I C -0.164 175.656 176.117 -0.495 0.000 1.110 30 I CA -0.794 60.259 61.300 -0.412 0.000 1.073 30 I CB 1.701 39.634 38.000 -0.111 0.000 1.215 30 I HN 0.607 nan 8.210 nan 0.000 0.460 31 T N 0.771 114.992 114.554 -0.556 0.000 2.836 31 T HA -0.151 4.199 4.350 0.000 0.000 0.343 31 T C 0.882 175.487 174.700 -0.158 0.000 1.081 31 T CA 0.240 62.154 62.100 -0.311 0.000 1.126 31 T CB 1.116 69.915 68.868 -0.116 0.000 1.060 31 T HN 0.662 nan 8.240 nan 0.000 0.536 32 Q N 0.901 120.646 119.800 -0.091 0.000 2.119 32 Q HA -0.090 4.250 4.340 0.000 0.000 0.201 32 Q C 2.152 178.143 176.000 -0.015 0.000 0.972 32 Q CA 2.003 57.779 55.803 -0.044 0.000 0.847 32 Q CB -0.292 28.435 28.738 -0.018 0.000 0.903 32 Q HN 0.893 nan 8.270 nan 0.000 0.433 33 E N 0.355 120.555 120.200 0.001 0.000 2.012 33 E HA -0.265 4.085 4.350 0.000 0.000 0.197 33 E C 1.871 178.498 176.600 0.045 0.000 1.007 33 E CA 1.309 57.728 56.400 0.031 0.000 0.816 33 E CB -0.318 29.407 29.700 0.042 0.000 0.762 33 E HN 0.540 nan 8.360 nan 0.000 0.451 34 E N 0.679 120.897 120.200 0.030 0.000 2.284 34 E HA -0.223 4.127 4.350 0.000 0.000 0.200 34 E C 1.802 178.423 176.600 0.035 0.000 1.008 34 E CA 1.075 57.503 56.400 0.046 0.000 0.829 34 E CB 0.180 29.887 29.700 0.010 0.000 0.744 34 E HN 0.072 nan 8.360 nan 0.000 0.491 35 V N 0.477 120.390 119.914 -0.001 0.000 2.374 35 V HA -0.096 4.024 4.120 0.000 0.000 0.241 35 V C 1.385 177.501 176.094 0.036 0.000 1.034 35 V CA 1.344 63.630 62.300 -0.024 0.000 1.037 35 V CB -0.233 31.562 31.823 -0.046 0.000 0.682 35 V HN 0.167 nan 8.190 nan 0.000 0.463 36 E N 0.960 121.193 120.200 0.054 0.000 2.352 36 E HA -0.000 4.350 4.350 0.000 0.000 0.197 36 E C 0.134 176.838 176.600 0.173 0.000 1.224 36 E CA -0.253 56.203 56.400 0.094 0.000 1.118 36 E CB -0.235 29.504 29.700 0.066 0.000 1.198 36 E HN 0.288 nan 8.360 nan 0.000 0.454 37 L N 2.902 124.263 121.223 0.231 0.000 2.530 37 L HA 0.090 4.430 4.340 0.000 0.000 0.273 37 L C -2.074 175.059 176.870 0.438 0.000 1.141 37 L CA -1.495 53.528 54.840 0.306 0.000 0.905 37 L CB 0.147 42.432 42.059 0.377 0.000 1.202 37 L HN -0.087 nan 8.230 nan 0.000 0.473 38 P HA -0.097 nan 4.420 nan 0.000 0.270 38 P C 0.671 177.816 177.300 -0.259 0.000 1.223 38 P CA -0.333 62.820 63.100 0.087 0.000 0.785 38 P CB 0.856 32.565 31.700 0.015 0.000 0.923 39 L N 1.576 122.247 121.223 -0.921 0.000 2.046 39 L HA -0.153 4.187 4.340 0.000 0.000 0.208 39 L C 2.403 178.992 176.870 -0.468 0.000 1.077 39 L CA 1.881 55.955 54.840 -1.277 0.000 0.747 39 L CB -1.150 40.050 42.059 -1.432 0.000 0.896 39 L HN 0.376 nan 8.230 nan 0.000 0.432 40 E N 0.139 120.157 120.200 -0.304 0.000 2.021 40 E HA -0.303 4.047 4.350 0.000 0.000 0.200 40 E C 1.831 178.381 176.600 -0.082 0.000 1.015 40 E CA 2.286 58.595 56.400 -0.152 0.000 0.824 40 E CB -0.280 29.354 29.700 -0.110 0.000 0.762 40 E HN 0.633 nan 8.360 nan 0.000 0.454 41 D N -0.629 119.742 120.400 -0.048 0.000 2.221 41 D HA -0.157 4.483 4.640 0.000 0.000 0.204 41 D C 1.609 177.938 176.300 0.048 0.000 0.982 41 D CA 0.739 54.743 54.000 0.007 0.000 0.857 41 D CB -0.248 40.578 40.800 0.043 0.000 0.934 41 D HN 0.158 nan 8.370 nan 0.000 0.475 42 F N 1.399 121.278 119.950 -0.118 0.000 2.206 42 F HA -0.056 4.471 4.527 0.000 0.000 0.298 42 F C 1.759 177.527 175.800 -0.053 0.000 1.090 42 F CA 1.101 59.049 58.000 -0.087 0.000 1.323 42 F CB 0.150 39.013 39.000 -0.228 0.000 1.028 42 F HN -0.218 nan 8.300 nan 0.000 0.492 43 K N 0.189 120.607 120.400 0.029 0.000 2.097 43 K HA -0.012 4.308 4.320 0.000 0.000 0.205 43 K C 2.028 178.563 176.600 -0.108 0.000 1.050 43 K CA 1.015 57.278 56.287 -0.041 0.000 0.938 43 K CB -0.446 32.042 32.500 -0.020 0.000 0.718 43 K HN 0.269 nan 8.250 nan 0.000 0.442 44 A N 1.167 123.933 122.820 -0.090 0.000 2.248 44 A HA -0.104 4.216 4.320 0.000 0.000 0.210 44 A C 1.799 179.292 177.584 -0.151 0.000 1.174 44 A CA 1.162 53.140 52.037 -0.099 0.000 0.750 44 A CB -0.162 18.797 19.000 -0.067 0.000 0.780 44 A HN 0.223 nan 8.150 nan 0.000 0.478 45 K N -2.958 117.312 120.400 -0.216 0.000 2.550 45 K HA 0.186 4.507 4.320 0.000 0.000 0.205 45 K C 0.142 176.357 176.600 -0.643 0.000 1.429 45 K CA 0.209 56.263 56.287 -0.389 0.000 0.997 45 K CB 0.518 32.793 32.500 -0.375 0.000 1.328 45 K HN 0.354 nan 8.250 nan 0.000 0.546 46 Y N -0.275 119.663 120.300 -0.604 0.000 2.527 46 Y HA 0.298 4.848 4.550 0.000 0.000 0.247 46 Y C 0.706 176.361 175.900 -0.408 0.000 1.138 46 Y CA -0.858 56.884 58.100 -0.597 0.000 1.228 46 Y CB 0.164 38.042 38.460 -0.970 0.000 1.252 46 Y HN -0.020 nan 8.280 nan 0.000 0.531 47 C N 0.893 120.078 119.300 -0.192 0.000 2.596 47 C HA 0.375 4.835 4.460 0.000 0.000 0.372 47 C C 0.715 175.649 174.990 -0.094 0.000 1.881 47 C CA -0.286 58.669 59.018 -0.105 0.000 1.902 47 C CB 0.688 28.386 27.740 -0.071 0.000 1.922 47 C HN 0.542 nan 8.230 nan 0.000 0.495 48 D N -0.784 119.579 120.400 -0.062 0.000 2.758 48 D HA 0.175 4.816 4.640 0.000 0.000 0.262 48 D C 0.766 177.038 176.300 -0.047 0.000 1.113 48 D CA 0.167 54.134 54.000 -0.055 0.000 1.114 48 D CB 0.598 41.375 40.800 -0.038 0.000 1.363 48 D HN 0.491 nan 8.370 nan 0.000 0.617 49 S N -0.756 114.921 115.700 -0.038 0.000 2.419 49 S HA -0.199 4.271 4.470 0.000 0.000 0.233 49 S C 1.808 176.392 174.600 -0.027 0.000 1.016 49 S CA 1.133 59.313 58.200 -0.033 0.000 0.974 49 S CB -0.392 62.792 63.200 -0.027 0.000 0.786 49 S HN 0.451 nan 8.310 nan 0.000 0.492 50 M N 1.325 120.912 119.600 -0.023 0.000 2.486 50 M HA 0.360 4.840 4.480 0.000 0.000 0.264 50 M C 1.384 177.673 176.300 -0.017 0.000 1.125 50 M CA 1.024 56.313 55.300 -0.017 0.000 1.144 50 M CB 0.018 32.610 32.600 -0.012 0.000 1.353 50 M HN 0.544 nan 8.290 nan 0.000 0.466 51 G N 0.597 109.384 108.800 -0.020 0.000 2.164 51 G HA2 -0.138 3.822 3.960 0.000 0.000 0.154 51 G HA3 -0.138 3.822 3.960 0.000 0.000 0.154 51 G C -0.098 174.797 174.900 -0.008 0.000 1.014 51 G CA -0.392 44.698 45.100 -0.017 0.000 0.683 51 G HN 0.421 nan 8.290 nan 0.000 0.500 52 R N 1.253 121.748 120.500 -0.008 0.000 2.532 52 R HA 0.520 4.860 4.340 0.000 0.000 0.295 52 R C -2.413 173.886 176.300 -0.003 0.000 0.968 52 R CA -1.876 54.225 56.100 0.001 0.000 0.916 52 R CB 1.948 32.249 30.300 0.002 0.000 1.124 52 R HN 0.121 nan 8.270 nan 0.000 0.463 53 P HA -0.050 nan 4.420 nan 0.000 0.269 53 P C -0.942 176.351 177.300 -0.012 0.000 1.209 53 P CA -0.034 63.070 63.100 0.006 0.000 0.776 53 P CB 0.869 32.604 31.700 0.058 0.000 0.876 54 Q N 2.747 122.525 119.800 -0.037 0.000 2.721 54 Q HA 0.189 4.529 4.340 0.000 0.000 0.257 54 Q C 1.339 177.326 176.000 -0.021 0.000 1.070 54 Q CA -0.423 55.364 55.803 -0.026 0.000 0.910 54 Q CB 0.792 29.503 28.738 -0.045 0.000 1.163 54 Q HN 0.473 nan 8.270 nan 0.000 0.501 55 R N 0.562 121.056 120.500 -0.011 0.000 2.119 55 R HA -0.185 4.155 4.340 0.000 0.000 0.246 55 R C 1.435 177.761 176.300 0.044 0.000 1.146 55 R CA 1.481 57.569 56.100 -0.020 0.000 0.962 55 R CB 0.121 30.450 30.300 0.049 0.000 0.863 55 R HN 0.295 nan 8.270 nan 0.000 0.442 56 K N 0.214 120.664 120.400 0.082 0.000 2.442 56 K HA -0.115 4.205 4.320 0.000 0.000 0.198 56 K C 1.886 178.559 176.600 0.122 0.000 1.044 56 K CA 0.843 57.208 56.287 0.129 0.000 0.948 56 K CB -0.044 32.524 32.500 0.113 0.000 0.762 56 K HN 0.271 nan 8.250 nan 0.000 0.472 57 M N 0.014 119.653 119.600 0.065 0.000 2.514 57 M HA -0.002 4.478 4.480 0.000 0.000 0.258 57 M C 1.605 177.963 176.300 0.098 0.000 1.119 57 M CA 0.862 56.178 55.300 0.028 0.000 1.111 57 M CB 0.222 32.777 32.600 -0.075 0.000 1.390 57 M HN 0.111 nan 8.290 nan 0.000 0.475 58 M N -0.344 119.340 119.600 0.139 0.000 2.115 58 M HA 0.010 4.490 4.480 0.000 0.000 0.261 58 M C 0.746 177.217 176.300 0.285 0.000 1.079 58 M CA 0.348 55.727 55.300 0.131 0.000 1.143 58 M CB -0.431 31.812 32.600 -0.595 0.000 1.332 58 M HN 0.001 nan 8.290 nan 0.000 0.421 59 S N 2.544 118.437 115.700 0.321 0.000 4.004 59 S HA -0.087 4.383 4.470 0.000 0.000 0.480 59 S C -0.372 174.242 174.600 0.024 0.000 1.098 59 S CA 0.419 58.743 58.200 0.208 0.000 1.033 59 S CB -1.237 62.086 63.200 0.204 0.000 0.714 59 S HN 0.365 nan 8.310 nan 0.000 0.501 60 F N 0.465 120.139 119.950 -0.460 0.000 2.640 60 F HA 0.715 5.243 4.527 0.000 0.000 0.324 60 F C -0.504 174.990 175.800 -0.510 0.000 1.077 60 F CA -1.490 56.317 58.000 -0.322 0.000 0.965 60 F CB 1.518 40.529 39.000 0.018 0.000 1.351 60 F HN 0.369 nan 8.300 nan 0.000 0.487 61 Q N 1.886 121.586 119.800 -0.166 0.000 2.342 61 Q HA 0.758 5.098 4.340 0.000 0.000 0.267 61 Q C -1.863 173.993 176.000 -0.240 0.000 1.038 61 Q CA -1.072 54.641 55.803 -0.150 0.000 0.832 61 Q CB 2.184 31.156 28.738 0.389 0.000 1.323 61 Q HN 1.080 nan 8.270 nan 0.000 0.448 62 A N 3.863 126.434 122.820 -0.415 0.000 2.449 62 A HA 0.669 4.989 4.320 0.000 0.000 0.302 62 A C -1.314 176.142 177.584 -0.214 0.000 1.048 62 A CA -0.801 51.093 52.037 -0.238 0.000 0.708 62 A CB 1.634 20.437 19.000 -0.330 0.000 1.274 62 A HN 0.837 nan 8.150 nan 0.000 0.410 63 N N 0.772 119.505 118.700 0.054 0.000 2.362 63 N HA 0.561 5.301 4.740 0.000 0.000 0.299 63 N C -3.006 172.755 175.510 0.418 0.000 1.170 63 N CA -1.501 51.660 53.050 0.185 0.000 0.825 63 N CB 1.878 40.460 38.487 0.159 0.000 1.299 63 N HN 0.271 nan 8.380 nan 0.000 0.502 64 P HA -0.010 nan 4.420 nan 0.000 0.265 64 P C 0.156 177.554 177.300 0.163 0.000 1.193 64 P CA 0.150 63.391 63.100 0.235 0.000 0.765 64 P CB 0.221 31.995 31.700 0.124 0.000 0.823 65 T N -0.606 114.025 114.554 0.128 0.000 2.766 65 T HA 0.113 4.463 4.350 0.000 0.000 0.295 65 T C 0.974 175.716 174.700 0.071 0.000 1.024 65 T CA -0.253 61.925 62.100 0.130 0.000 1.018 65 T CB 0.487 69.456 68.868 0.167 0.000 1.002 65 T HN 0.366 nan 8.240 nan 0.000 0.532 66 E N -0.470 119.758 120.200 0.047 0.000 2.435 66 E HA -0.022 4.328 4.350 0.000 0.000 0.195 66 E C 1.866 178.496 176.600 0.050 0.000 1.029 66 E CA 0.264 56.687 56.400 0.039 0.000 0.865 66 E CB 0.098 29.808 29.700 0.017 0.000 0.833 66 E HN 0.862 nan 8.360 nan 0.000 0.510 67 E N 0.403 120.639 120.200 0.060 0.000 2.216 67 E HA -0.077 4.273 4.350 0.000 0.000 0.192 67 E C 1.538 178.188 176.600 0.083 0.000 0.988 67 E CA 0.685 57.125 56.400 0.067 0.000 0.834 67 E CB 0.283 30.026 29.700 0.072 0.000 0.772 67 E HN 0.022 nan 8.360 nan 0.000 0.479 68 S N 0.618 116.362 115.700 0.072 0.000 2.371 68 S HA 0.005 4.475 4.470 0.000 0.000 0.221 68 S C 1.908 176.607 174.600 0.165 0.000 1.036 68 S CA 0.535 58.788 58.200 0.089 0.000 0.965 68 S CB -0.112 63.048 63.200 -0.068 0.000 0.845 68 S HN 0.283 nan 8.310 nan 0.000 0.475 69 I N 1.820 122.451 120.570 0.103 0.000 2.423 69 I HA -0.191 3.979 4.170 0.000 0.000 0.254 69 I C 2.585 178.760 176.117 0.096 0.000 1.151 69 I CA 0.825 62.189 61.300 0.107 0.000 1.421 69 I CB -0.436 37.608 38.000 0.073 0.000 1.079 69 I HN 0.296 nan 8.210 nan 0.000 0.431 70 S N 0.802 116.552 115.700 0.085 0.000 2.370 70 S HA -0.219 4.251 4.470 0.000 0.000 0.226 70 S C 2.047 176.669 174.600 0.037 0.000 1.033 70 S CA 1.624 59.856 58.200 0.054 0.000 1.011 70 S CB 0.029 63.260 63.200 0.052 0.000 0.852 70 S HN 0.417 nan 8.310 nan 0.000 0.457 71 K N -0.995 119.450 120.400 0.075 0.000 2.141 71 K HA 0.144 4.464 4.320 0.000 0.000 0.202 71 K C -0.363 176.111 176.600 -0.210 0.000 1.045 71 K CA 0.500 56.741 56.287 -0.076 0.000 0.971 71 K CB 0.110 32.576 32.500 -0.057 0.000 0.795 71 K HN 0.326 nan 8.250 nan 0.000 0.459 72 F N 1.216 121.159 119.950 -0.012 0.000 2.334 72 F HA 0.298 4.825 4.527 0.000 0.000 0.343 72 F C -2.122 173.674 175.800 -0.006 0.000 1.136 72 F CA -2.693 55.300 58.000 -0.013 0.000 1.237 72 F CB 1.027 40.009 39.000 -0.031 0.000 1.525 72 F HN -0.091 nan 8.300 nan 0.000 0.528 73 P HA -0.174 nan 4.420 nan 0.000 0.214 73 P C 1.507 178.863 177.300 0.093 0.000 1.163 73 P CA 1.419 64.571 63.100 0.087 0.000 0.883 73 P CB 0.346 32.074 31.700 0.046 0.000 0.788 74 D N -1.003 119.451 120.400 0.090 0.000 2.228 74 D HA -0.137 4.503 4.640 0.000 0.000 0.203 74 D C 1.056 177.416 176.300 0.100 0.000 0.988 74 D CA 0.621 54.672 54.000 0.084 0.000 0.864 74 D CB -0.360 40.486 40.800 0.077 0.000 0.928 74 D HN 0.199 nan 8.370 nan 0.000 0.469 75 M N 0.262 119.938 119.600 0.127 0.000 2.248 75 M HA 0.247 4.727 4.480 0.000 0.000 0.345 75 M C 0.511 176.880 176.300 0.114 0.000 1.243 75 M CA 0.446 55.808 55.300 0.104 0.000 1.090 75 M CB 0.860 33.483 32.600 0.038 0.000 1.683 75 M HN -0.043 nan 8.290 nan 0.000 0.450 76 G N 2.510 111.400 108.800 0.149 0.000 3.214 76 G HA2 0.417 4.377 3.960 0.000 0.000 0.188 76 G HA3 0.417 4.377 3.960 0.000 0.000 0.188 76 G C -1.163 173.869 174.900 0.221 0.000 1.126 76 G CA -0.615 44.585 45.100 0.168 0.000 0.796 76 G HN 0.693 nan 8.290 nan 0.000 0.631 77 S N -0.533 115.276 115.700 0.181 0.000 2.566 77 S HA 0.376 4.846 4.470 0.000 0.000 0.280 77 S C -0.270 174.314 174.600 -0.026 0.000 1.343 77 S CA 0.128 58.415 58.200 0.146 0.000 1.036 77 S CB 0.639 64.061 63.200 0.370 0.000 0.866 77 S HN 0.609 nan 8.310 nan 0.000 0.526 78 L N 2.553 123.592 121.223 -0.306 0.000 2.464 78 L HA 0.527 4.867 4.340 0.000 0.000 0.266 78 L C -1.707 174.799 176.870 -0.607 0.000 0.965 78 L CA -0.563 53.975 54.840 -0.504 0.000 0.833 78 L CB 1.347 42.898 42.059 -0.845 0.000 1.296 78 L HN 0.822 nan 8.230 nan 0.000 0.405 79 W N 6.743 127.562 121.300 -0.801 0.000 2.587 79 W HA 0.674 5.335 4.660 0.000 0.000 0.324 79 W C -1.961 174.344 176.519 -0.357 0.000 1.040 79 W CA -0.655 56.279 57.345 -0.686 0.000 1.222 79 W CB 1.973 30.971 29.460 -0.769 0.000 1.381 79 W HN 0.260 nan 8.180 nan 0.000 0.483 80 V N 4.782 124.011 119.914 -1.142 0.000 2.407 80 V HA 0.306 4.426 4.120 0.000 0.000 0.291 80 V C -0.548 175.047 176.094 -0.832 0.000 1.018 80 V CA -0.688 61.114 62.300 -0.829 0.000 0.842 80 V CB 1.407 32.826 31.823 -0.673 0.000 0.996 80 V HN 0.587 nan 8.190 nan 0.000 0.426 81 E N 4.001 123.903 120.200 -0.496 0.000 2.246 81 E HA 0.614 4.964 4.350 0.000 0.000 0.266 81 E C -1.750 174.767 176.600 -0.138 0.000 0.880 81 E CA -0.647 55.665 56.400 -0.146 0.000 0.762 81 E CB 1.508 31.325 29.700 0.195 0.000 1.180 81 E HN 0.464 nan 8.360 nan 0.000 0.416 82 F N 2.901 122.816 119.950 -0.059 0.000 2.404 82 F HA 0.325 4.852 4.527 0.000 0.000 0.339 82 F C 0.442 176.195 175.800 -0.078 0.000 1.105 82 F CA -1.016 56.930 58.000 -0.091 0.000 1.087 82 F CB 1.099 40.088 39.000 -0.017 0.000 1.143 82 F HN 0.407 nan 8.300 nan 0.000 0.491 83 C N 3.869 123.147 119.300 -0.036 0.000 2.435 83 C HA 0.242 4.702 4.460 0.000 0.000 0.375 83 C C 1.543 176.565 174.990 0.053 0.000 1.281 83 C CA -0.420 58.591 59.018 -0.011 0.000 1.963 83 C CB -0.277 27.359 27.740 -0.173 0.000 2.490 83 C HN 0.877 nan 8.230 nan 0.000 0.557 84 D N 1.916 122.366 120.400 0.083 0.000 2.317 84 D HA 0.028 4.668 4.640 0.000 0.000 0.211 84 D C 0.398 176.733 176.300 0.058 0.000 0.966 84 D CA 0.853 54.895 54.000 0.069 0.000 0.876 84 D CB 0.249 41.091 40.800 0.071 0.000 0.927 84 D HN 0.748 nan 8.370 nan 0.000 0.519 85 E N 0.586 120.823 120.200 0.063 0.000 2.089 85 E HA 0.121 4.471 4.350 0.000 0.000 0.284 85 E C -1.653 174.977 176.600 0.050 0.000 1.023 85 E CA -1.632 54.803 56.400 0.059 0.000 0.819 85 E CB 1.617 31.363 29.700 0.076 0.000 1.076 85 E HN -0.015 nan 8.360 nan 0.000 0.396 86 P HA -0.244 nan 4.420 nan 0.000 0.218 86 P C 0.348 177.680 177.300 0.053 0.000 1.165 86 P CA 1.302 64.427 63.100 0.043 0.000 0.922 86 P CB 0.244 31.966 31.700 0.037 0.000 0.794 87 S N -0.524 115.207 115.700 0.052 0.000 2.532 87 S HA 0.284 4.754 4.470 0.000 0.000 0.318 87 S C -0.397 174.239 174.600 0.061 0.000 1.083 87 S CA -0.834 57.399 58.200 0.055 0.000 1.131 87 S CB -0.367 62.860 63.200 0.046 0.000 0.973 87 S HN -0.247 nan 8.310 nan 0.000 0.468 88 V N 5.120 125.075 119.914 0.068 0.000 2.557 88 V HA 0.264 4.384 4.120 0.000 0.000 0.301 88 V C 1.389 177.540 176.094 0.096 0.000 1.026 88 V CA 0.475 62.841 62.300 0.110 0.000 1.137 88 V CB 0.257 32.180 31.823 0.168 0.000 0.917 88 V HN 0.869 nan 8.190 nan 0.000 0.484 89 G N 2.808 111.668 108.800 0.099 0.000 2.400 89 G HA2 0.392 4.352 3.960 0.000 0.000 0.301 89 G HA3 0.392 4.352 3.960 0.000 0.000 0.301 89 G C 0.896 175.842 174.900 0.076 0.000 1.154 89 G CA -0.082 45.062 45.100 0.074 0.000 0.852 89 G HN 0.687 nan 8.290 nan 0.000 0.511 90 V N 1.649 121.595 119.914 0.054 0.000 2.527 90 V HA -0.186 3.934 4.120 0.000 0.000 0.255 90 V C 2.472 178.593 176.094 0.045 0.000 1.081 90 V CA 2.412 64.739 62.300 0.045 0.000 1.092 90 V CB -0.396 31.446 31.823 0.031 0.000 0.673 90 V HN 0.790 nan 8.190 nan 0.000 0.470 91 K N -0.786 119.644 120.400 0.049 0.000 2.228 91 K HA -0.064 4.256 4.320 0.000 0.000 0.202 91 K C 1.973 178.611 176.600 0.062 0.000 1.051 91 K CA 1.610 57.926 56.287 0.047 0.000 0.960 91 K CB -0.160 32.367 32.500 0.044 0.000 0.743 91 K HN 0.624 nan 8.250 nan 0.000 0.458 92 T N 0.908 115.513 114.554 0.084 0.000 2.942 92 T HA -0.102 4.248 4.350 0.000 0.000 0.265 92 T C 1.644 176.405 174.700 0.101 0.000 1.062 92 T CA 0.695 62.866 62.100 0.118 0.000 1.139 92 T CB -0.059 68.909 68.868 0.168 0.000 0.883 92 T HN 0.080 nan 8.240 nan 0.000 0.468 93 M N 1.715 121.355 119.600 0.066 0.000 2.117 93 M HA 0.003 4.483 4.480 0.000 0.000 0.262 93 M C 1.975 178.286 176.300 0.019 0.000 1.065 93 M CA 1.597 56.891 55.300 -0.010 0.000 1.114 93 M CB -0.328 32.281 32.600 0.016 0.000 1.361 93 M HN -0.052 nan 8.290 nan 0.000 0.408 94 K N -0.542 119.876 120.400 0.030 0.000 2.002 94 K HA -0.067 4.253 4.320 0.000 0.000 0.209 94 K C 1.705 178.324 176.600 0.033 0.000 1.048 94 K CA 2.384 58.681 56.287 0.017 0.000 0.930 94 K CB -1.078 31.432 32.500 0.015 0.000 0.714 94 K HN 0.443 nan 8.250 nan 0.000 0.438 95 T N 0.691 115.286 114.554 0.067 0.000 2.869 95 T HA -0.146 4.204 4.350 0.000 0.000 0.270 95 T C 1.356 176.146 174.700 0.150 0.000 1.082 95 T CA 1.401 63.556 62.100 0.091 0.000 1.123 95 T CB -0.380 68.552 68.868 0.105 0.000 0.856 95 T HN 0.273 nan 8.240 nan 0.000 0.499 96 F N 1.335 121.265 119.950 -0.033 0.000 2.220 96 F HA 0.115 4.642 4.527 0.000 0.000 0.290 96 F C 2.146 177.932 175.800 -0.023 0.000 1.080 96 F CA 0.127 58.104 58.000 -0.038 0.000 1.318 96 F CB -0.664 38.149 39.000 -0.311 0.000 1.063 96 F HN -0.093 nan 8.300 nan 0.000 0.498 97 V N 1.406 121.173 119.914 -0.245 0.000 2.392 97 V HA -0.325 3.795 4.120 0.000 0.000 0.249 97 V C 2.483 178.440 176.094 -0.228 0.000 1.059 97 V CA 2.099 64.215 62.300 -0.306 0.000 1.051 97 V CB -0.740 31.002 31.823 -0.136 0.000 0.658 97 V HN 0.369 nan 8.190 nan 0.000 0.455 98 I N -0.424 120.073 120.570 -0.122 0.000 2.072 98 I HA -0.282 3.888 4.170 0.000 0.000 0.235 98 I C 2.563 178.610 176.117 -0.117 0.000 1.058 98 I CA 2.179 63.425 61.300 -0.090 0.000 1.320 98 I CB -0.724 37.260 38.000 -0.027 0.000 1.047 98 I HN 0.351 nan 8.210 nan 0.000 0.397 99 H N 1.161 120.142 119.070 -0.149 0.000 2.444 99 H HA -0.227 4.329 4.556 0.000 0.000 0.294 99 H C 1.884 177.052 175.328 -0.267 0.000 1.125 99 H CA 2.176 58.111 56.048 -0.189 0.000 1.230 99 H CB -0.205 29.476 29.762 -0.136 0.000 1.361 99 H HN 0.316 nan 8.280 nan 0.000 0.508 100 I N -0.360 120.032 120.570 -0.298 0.000 2.185 100 I HA -0.239 3.931 4.170 0.000 0.000 0.235 100 I C 2.681 178.597 176.117 -0.336 0.000 1.069 100 I CA 1.366 62.536 61.300 -0.218 0.000 1.354 100 I CB -0.739 37.139 38.000 -0.204 0.000 1.093 100 I HN 0.343 nan 8.210 nan 0.000 0.411 101 Q N 1.484 121.135 119.800 -0.248 0.000 2.045 101 Q HA -0.327 4.013 4.340 0.000 0.000 0.215 101 Q C 1.962 177.804 176.000 -0.263 0.000 1.026 101 Q CA 2.802 58.480 55.803 -0.209 0.000 0.885 101 Q CB -0.183 28.461 28.738 -0.157 0.000 0.984 101 Q HN 0.527 nan 8.270 nan 0.000 0.414 102 E N 0.296 120.329 120.200 -0.277 0.000 2.012 102 E HA -0.229 4.121 4.350 0.000 0.000 0.211 102 E C 1.954 178.315 176.600 -0.399 0.000 1.029 102 E CA 1.364 57.594 56.400 -0.283 0.000 0.867 102 E CB -0.258 29.290 29.700 -0.253 0.000 0.790 102 E HN 0.223 nan 8.360 nan 0.000 0.482 103 K N 0.633 120.669 120.400 -0.606 0.000 2.374 103 K HA -0.186 4.134 4.320 0.000 0.000 0.202 103 K C 0.150 176.264 176.600 -0.810 0.000 1.044 103 K CA 0.677 56.476 56.287 -0.814 0.000 0.933 103 K CB -0.965 30.724 32.500 -1.353 0.000 0.745 103 K HN 0.417 nan 8.250 nan 0.000 0.474 104 N N -0.429 117.883 118.700 -0.646 0.000 2.621 104 N HA -0.195 4.545 4.740 0.000 0.000 0.269 104 N C -0.991 174.309 175.510 -0.349 0.000 1.154 104 N CA -0.114 52.699 53.050 -0.396 0.000 0.696 104 N CB -0.978 37.356 38.487 -0.254 0.000 0.878 104 N HN 0.037 nan 8.380 nan 0.000 0.550 105 F N 0.190 120.058 119.950 -0.138 0.000 2.461 105 F HA 0.260 4.787 4.527 0.000 0.000 0.332 105 F C 1.741 177.505 175.800 -0.060 0.000 1.073 105 F CA -0.533 57.411 58.000 -0.093 0.000 1.017 105 F CB 1.116 40.055 39.000 -0.102 0.000 1.301 105 F HN 0.260 nan 8.300 nan 0.000 0.492 106 Q N -0.412 119.512 119.800 0.206 0.000 2.481 106 Q HA 0.159 4.499 4.340 0.000 0.000 0.219 106 Q C -0.488 175.560 176.000 0.081 0.000 0.920 106 Q CA 0.657 56.526 55.803 0.110 0.000 0.915 106 Q CB 0.821 29.623 28.738 0.107 0.000 1.057 106 Q HN 0.701 nan 8.270 nan 0.000 0.581 107 T N 0.250 114.840 114.554 0.060 0.000 2.841 107 T HA 0.668 5.018 4.350 0.000 0.000 0.283 107 T C -0.624 174.066 174.700 -0.017 0.000 1.000 107 T CA -0.486 61.628 62.100 0.023 0.000 0.977 107 T CB 1.628 70.508 68.868 0.020 0.000 0.979 107 T HN 0.302 nan 8.240 nan 0.000 0.446 108 G N 1.930 110.749 108.800 0.032 0.000 2.544 108 G HA2 0.662 4.622 3.960 0.000 0.000 0.313 108 G HA3 0.662 4.622 3.960 0.000 0.000 0.313 108 G C -0.744 174.261 174.900 0.175 0.000 1.316 108 G CA -0.699 44.474 45.100 0.122 0.000 0.944 108 G HN 0.773 nan 8.290 nan 0.000 0.489 109 I N 2.367 122.980 120.570 0.070 0.000 2.330 109 I HA 0.242 4.412 4.170 0.000 0.000 0.286 109 I C -0.957 175.135 176.117 -0.040 0.000 1.025 109 I CA -0.621 60.598 61.300 -0.135 0.000 1.197 109 I CB 1.399 39.124 38.000 -0.458 0.000 1.358 109 I HN 0.334 nan 8.210 nan 0.000 0.467 110 F N 7.950 127.805 119.950 -0.158 0.000 2.300 110 F HA 0.366 4.893 4.527 0.000 0.000 0.364 110 F C 0.002 175.716 175.800 -0.144 0.000 1.090 110 F CA -0.950 56.845 58.000 -0.341 0.000 1.200 110 F CB 0.691 39.464 39.000 -0.379 0.000 1.493 110 F HN 0.074 nan 8.300 nan 0.000 0.518 111 V N 7.930 127.555 119.914 -0.482 0.000 2.364 111 V HA -0.021 4.099 4.120 0.000 0.000 0.252 111 V C 0.063 175.904 176.094 -0.423 0.000 1.075 111 V CA -0.257 61.760 62.300 -0.472 0.000 1.033 111 V CB -1.850 29.491 31.823 -0.803 0.000 1.116 111 V HN 0.557 nan 8.190 nan 0.000 0.488 112 Y N 2.267 122.285 120.300 -0.471 0.000 2.326 112 Y HA 0.463 5.013 4.550 0.000 0.000 0.324 112 Y C 1.211 177.008 175.900 -0.171 0.000 1.291 112 Y CA -0.904 56.959 58.100 -0.395 0.000 1.348 112 Y CB 0.804 39.053 38.460 -0.352 0.000 1.294 112 Y HN 0.362 nan 8.280 nan 0.000 0.525 113 Q N 0.272 120.063 119.800 -0.016 0.000 2.304 113 Q HA 0.081 4.421 4.340 0.000 0.000 0.204 113 Q C 0.759 176.750 176.000 -0.016 0.000 0.936 113 Q CA 1.008 56.786 55.803 -0.041 0.000 0.878 113 Q CB 0.248 28.989 28.738 0.006 0.000 0.983 113 Q HN 0.892 nan 8.270 nan 0.000 0.516 114 N N -0.027 118.723 118.700 0.082 0.000 2.529 114 N HA 0.035 4.775 4.740 0.000 0.000 0.231 114 N C -0.463 175.150 175.510 0.173 0.000 1.072 114 N CA 0.167 53.267 53.050 0.084 0.000 0.854 114 N CB 0.871 39.393 38.487 0.059 0.000 1.465 114 N HN 0.148 nan 8.380 nan 0.000 0.452 115 N N 0.307 119.165 118.700 0.263 0.000 4.046 115 N HA 0.143 4.883 4.740 0.000 0.000 0.217 115 N C -1.978 173.548 175.510 0.028 0.000 1.317 115 N CA -0.457 52.727 53.050 0.223 0.000 0.871 115 N CB 1.171 39.726 38.487 0.113 0.000 1.461 115 N HN -0.148 nan 8.380 nan 0.000 0.489 116 I N 0.611 121.087 120.570 -0.157 0.000 2.648 116 I HA 0.298 4.468 4.170 0.000 0.000 0.304 116 I C 0.291 176.367 176.117 -0.068 0.000 1.009 116 I CA -0.801 60.393 61.300 -0.177 0.000 1.114 116 I CB 2.062 39.845 38.000 -0.363 0.000 1.293 116 I HN 0.451 nan 8.210 nan 0.000 0.449 117 T N 5.470 120.010 114.554 -0.023 0.000 2.817 117 T HA 0.058 4.408 4.350 0.000 0.000 0.295 117 T C -1.897 172.800 174.700 -0.007 0.000 0.958 117 T CA -0.750 61.349 62.100 -0.001 0.000 1.157 117 T CB 0.454 69.333 68.868 0.017 0.000 0.898 117 T HN 0.396 nan 8.240 nan 0.000 0.536 118 P HA -0.053 nan 4.420 nan 0.000 0.224 118 P C 1.185 178.487 177.300 0.004 0.000 1.142 118 P CA 0.769 63.868 63.100 -0.001 0.000 0.778 118 P CB 0.171 31.873 31.700 0.003 0.000 0.764 119 S N -1.031 114.673 115.700 0.008 0.000 2.439 119 S HA 0.081 4.552 4.470 0.000 0.000 0.224 119 S C 1.912 176.521 174.600 0.014 0.000 1.029 119 S CA 0.723 58.929 58.200 0.011 0.000 0.946 119 S CB -0.467 62.741 63.200 0.014 0.000 0.797 119 S HN 0.142 nan 8.310 nan 0.000 0.504 120 A N 1.209 124.039 122.820 0.016 0.000 2.167 120 A HA 0.131 4.451 4.320 0.000 0.000 0.214 120 A C 1.952 179.548 177.584 0.021 0.000 1.151 120 A CA 0.711 52.763 52.037 0.024 0.000 0.735 120 A CB -0.357 18.667 19.000 0.041 0.000 0.802 120 A HN 0.311 nan 8.150 nan 0.000 0.467 121 M N -0.020 119.586 119.600 0.010 0.000 2.123 121 M HA -0.040 4.440 4.480 0.000 0.000 0.263 121 M C 1.387 177.698 176.300 0.019 0.000 1.069 121 M CA 1.336 56.643 55.300 0.012 0.000 1.133 121 M CB -1.019 31.582 32.600 0.001 0.000 1.356 121 M HN 0.317 nan 8.290 nan 0.000 0.415 122 K N 0.818 121.226 120.400 0.014 0.000 2.664 122 K HA -0.008 4.312 4.320 0.000 0.000 0.193 122 K C 1.003 177.611 176.600 0.013 0.000 1.028 122 K CA 0.350 56.645 56.287 0.014 0.000 1.005 122 K CB -0.342 32.164 32.500 0.010 0.000 0.815 122 K HN 0.371 nan 8.250 nan 0.000 0.496 123 L N -0.242 120.990 121.223 0.016 0.000 2.910 123 L HA 0.086 4.426 4.340 0.000 0.000 0.252 123 L C 1.311 178.189 176.870 0.013 0.000 1.195 123 L CA -0.204 54.642 54.840 0.010 0.000 1.003 123 L CB 0.394 42.457 42.059 0.008 0.000 1.328 123 L HN -0.076 nan 8.230 nan 0.000 0.540 124 V N 1.274 121.204 119.914 0.026 0.000 2.283 124 V HA -0.017 4.103 4.120 0.000 0.000 0.239 124 V C -0.428 175.680 176.094 0.023 0.000 1.035 124 V CA 1.310 63.633 62.300 0.039 0.000 1.018 124 V CB -0.902 30.960 31.823 0.064 0.000 0.658 124 V HN 0.342 nan 8.190 nan 0.000 0.459 125 P HA -0.035 nan 4.420 nan 0.000 0.247 125 P C 1.280 178.582 177.300 0.004 0.000 1.225 125 P CA 1.078 64.187 63.100 0.016 0.000 0.768 125 P CB -0.242 31.470 31.700 0.020 0.000 1.020 126 S N 0.245 115.943 115.700 -0.003 0.000 2.595 126 S HA -0.041 4.429 4.470 0.000 0.000 0.235 126 S C 1.205 175.791 174.600 -0.023 0.000 0.974 126 S CA 0.100 58.293 58.200 -0.012 0.000 0.942 126 S CB -1.267 61.925 63.200 -0.013 0.000 0.766 126 S HN 0.447 nan 8.310 nan 0.000 0.536 127 I N -1.770 118.784 120.570 -0.026 0.000 2.933 127 I HA 0.463 4.634 4.170 0.000 0.000 0.306 127 I C -3.032 173.070 176.117 -0.026 0.000 1.516 127 I CA -2.417 58.861 61.300 -0.037 0.000 0.819 127 I CB 1.270 39.233 38.000 -0.062 0.000 2.085 127 I HN -0.184 nan 8.210 nan 0.000 0.621 128 P HA 0.219 nan 4.420 nan 0.000 0.270 128 P C -1.745 175.548 177.300 -0.011 0.000 1.223 128 P CA -0.593 62.503 63.100 -0.006 0.000 0.785 128 P CB 0.278 31.977 31.700 -0.001 0.000 0.923 129 P HA 0.090 nan 4.420 nan 0.000 0.245 129 P C 0.501 177.811 177.300 0.017 0.000 1.206 129 P CA 0.212 63.318 63.100 0.010 0.000 0.781 129 P CB 0.057 31.766 31.700 0.015 0.000 0.994 130 A N 1.198 124.024 122.820 0.009 0.000 2.520 130 A HA 0.351 4.671 4.320 0.000 0.000 0.235 130 A C 0.643 178.238 177.584 0.018 0.000 1.065 130 A CA 0.495 52.542 52.037 0.017 0.000 0.764 130 A CB -0.359 18.642 19.000 0.001 0.000 1.002 130 A HN 0.353 nan 8.150 nan 0.000 0.502 131 T N 0.053 114.627 114.554 0.033 0.000 2.885 131 T HA 0.715 5.065 4.350 0.000 0.000 0.285 131 T C -0.244 174.490 174.700 0.057 0.000 1.019 131 T CA -0.531 61.596 62.100 0.045 0.000 1.010 131 T CB 1.016 69.919 68.868 0.059 0.000 1.022 131 T HN 0.423 nan 8.240 nan 0.000 0.466 132 I N 1.391 122.010 120.570 0.082 0.000 2.525 132 I HA 0.484 4.654 4.170 0.000 0.000 0.301 132 I C -0.111 176.120 176.117 0.191 0.000 0.992 132 I CA -0.857 60.529 61.300 0.143 0.000 1.162 132 I CB 1.898 39.981 38.000 0.139 0.000 1.332 132 I HN 0.730 nan 8.210 nan 0.000 0.458 133 E N 3.069 123.426 120.200 0.262 0.000 2.281 133 E HA 0.234 4.584 4.350 0.000 0.000 0.266 133 E C -1.107 175.772 176.600 0.466 0.000 0.893 133 E CA -0.648 55.957 56.400 0.341 0.000 0.798 133 E CB 2.107 31.998 29.700 0.317 0.000 1.245 133 E HN 0.619 nan 8.360 nan 0.000 0.410 134 T N -0.201 114.655 114.554 0.503 0.000 2.744 134 T HA 0.546 4.896 4.350 0.000 0.000 0.291 134 T C -0.558 174.600 174.700 0.763 0.000 0.957 134 T CA -0.493 61.964 62.100 0.596 0.000 1.002 134 T CB 0.129 69.201 68.868 0.339 0.000 0.919 134 T HN 0.194 nan 8.240 nan 0.000 0.468 135 F N 3.533 123.607 119.950 0.208 0.000 2.564 135 F HA 0.384 4.911 4.527 0.000 0.000 0.368 135 F C 0.574 176.048 175.800 -0.544 0.000 1.127 135 F CA -1.763 56.173 58.000 -0.107 0.000 1.170 135 F CB 0.697 39.608 39.000 -0.148 0.000 1.397 135 F HN 0.646 nan 8.300 nan 0.000 0.493 136 N N 2.810 120.998 118.700 -0.853 0.000 2.292 136 N HA -0.099 4.641 4.740 0.000 0.000 0.258 136 N C 1.268 176.498 175.510 -0.466 0.000 1.261 136 N CA 0.741 53.123 53.050 -1.114 0.000 0.845 136 N CB 0.795 38.877 38.487 -0.675 0.000 1.064 136 N HN 0.715 nan 8.380 nan 0.000 0.471 137 E N 3.096 123.075 120.200 -0.368 0.000 2.055 137 E HA -0.321 4.029 4.350 0.000 0.000 0.209 137 E C 1.693 178.223 176.600 -0.118 0.000 1.036 137 E CA 2.210 58.514 56.400 -0.159 0.000 0.849 137 E CB -0.403 29.245 29.700 -0.086 0.000 0.767 137 E HN 0.791 nan 8.360 nan 0.000 0.461 138 A N 1.786 124.532 122.820 -0.122 0.000 1.887 138 A HA -0.342 3.978 4.320 0.000 0.000 0.225 138 A C 2.446 179.979 177.584 -0.086 0.000 1.464 138 A CA 2.932 54.915 52.037 -0.090 0.000 0.717 138 A CB -1.332 17.615 19.000 -0.089 0.000 0.848 138 A HN 0.408 nan 8.150 nan 0.000 0.477 139 A N -1.686 121.069 122.820 -0.109 0.000 2.285 139 A HA 0.117 4.438 4.320 0.000 0.000 0.214 139 A C 1.700 179.250 177.584 -0.058 0.000 1.188 139 A CA 1.639 53.617 52.037 -0.098 0.000 0.707 139 A CB -0.531 18.385 19.000 -0.140 0.000 0.771 139 A HN 0.573 nan 8.150 nan 0.000 0.488 140 L N -2.087 119.110 121.223 -0.043 0.000 2.920 140 L HA 0.094 4.434 4.340 0.000 0.000 0.257 140 L C 1.773 178.624 176.870 -0.031 0.000 1.150 140 L CA -0.081 54.755 54.840 -0.007 0.000 0.959 140 L CB 0.450 42.523 42.059 0.023 0.000 1.321 140 L HN 0.092 nan 8.230 nan 0.000 0.555 141 V N -0.277 119.609 119.914 -0.047 0.000 2.332 141 V HA -0.156 3.964 4.120 0.000 0.000 0.248 141 V C 0.951 177.001 176.094 -0.073 0.000 1.055 141 V CA 1.065 63.328 62.300 -0.063 0.000 1.038 141 V CB -0.406 31.385 31.823 -0.054 0.000 0.651 141 V HN 0.140 nan 8.190 nan 0.000 0.450 142 V N 0.657 120.538 119.914 -0.054 0.000 2.495 142 V HA 0.372 4.493 4.120 0.000 0.000 0.298 142 V C -0.118 175.954 176.094 -0.038 0.000 1.031 142 V CA -0.857 61.419 62.300 -0.041 0.000 0.871 142 V CB 1.656 33.459 31.823 -0.033 0.000 0.988 142 V HN 0.364 nan 8.190 nan 0.000 0.432 143 N N 4.148 122.829 118.700 -0.032 0.000 2.402 143 N HA 0.120 4.860 4.740 0.000 0.000 0.259 143 N C 1.284 176.704 175.510 -0.149 0.000 1.167 143 N CA -0.243 52.743 53.050 -0.105 0.000 0.949 143 N CB 0.623 38.955 38.487 -0.258 0.000 1.212 143 N HN 0.804 nan 8.380 nan 0.000 0.493 144 I N 1.274 121.751 120.570 -0.157 0.000 2.479 144 I HA -0.238 3.932 4.170 0.000 0.000 0.258 144 I C 1.432 177.428 176.117 -0.201 0.000 1.165 144 I CA 1.655 62.860 61.300 -0.159 0.000 1.422 144 I CB -0.663 37.232 38.000 -0.175 0.000 1.087 144 I HN 0.414 nan 8.210 nan 0.000 0.441 145 T N -3.008 111.292 114.554 -0.422 0.000 3.148 145 T HA -0.014 4.336 4.350 0.000 0.000 0.253 145 T C 1.466 176.065 174.700 -0.168 0.000 1.134 145 T CA 0.552 62.403 62.100 -0.415 0.000 1.051 145 T CB -0.511 67.890 68.868 -0.779 0.000 0.959 145 T HN 0.485 nan 8.240 nan 0.000 0.525 146 H N -0.058 118.957 119.070 -0.092 0.000 2.575 146 H HA 0.271 4.827 4.556 0.000 0.000 0.267 146 H C 0.338 175.655 175.328 -0.017 0.000 0.966 146 H CA -0.357 55.661 56.048 -0.050 0.000 1.165 146 H CB -0.335 29.399 29.762 -0.046 0.000 1.433 146 H HN 0.624 nan 8.280 nan 0.000 0.544 147 H N 1.091 120.178 119.070 0.028 0.000 2.722 147 H HA 0.017 4.573 4.556 0.000 0.000 0.328 147 H C 1.548 176.873 175.328 -0.005 0.000 1.067 147 H CA 0.234 56.282 56.048 -0.001 0.000 1.447 147 H CB 0.764 30.510 29.762 -0.026 0.000 1.469 147 H HN 0.135 nan 8.280 nan 0.000 0.544 148 E N 3.065 122.860 120.200 -0.676 0.000 2.172 148 E HA -0.262 4.088 4.350 0.000 0.000 0.213 148 E C 1.240 177.688 176.600 -0.254 0.000 1.051 148 E CA 2.049 58.174 56.400 -0.459 0.000 0.860 148 E CB -0.022 29.370 29.700 -0.512 0.000 0.755 148 E HN 0.738 nan 8.360 nan 0.000 0.462 149 L N 0.447 121.553 121.223 -0.196 0.000 2.599 149 L HA 0.071 4.411 4.340 0.000 0.000 0.230 149 L C -0.064 176.868 176.870 0.103 0.000 1.141 149 L CA -0.228 54.645 54.840 0.055 0.000 0.877 149 L CB 0.646 42.808 42.059 0.172 0.000 1.009 149 L HN -0.065 nan 8.230 nan 0.000 0.447 150 V N 2.069 122.050 119.914 0.111 0.000 2.328 150 V HA 0.309 4.429 4.120 0.000 0.000 0.278 150 V C -1.742 174.395 176.094 0.073 0.000 1.021 150 V CA -1.303 61.058 62.300 0.103 0.000 0.838 150 V CB 1.149 33.014 31.823 0.070 0.000 0.999 150 V HN 0.055 nan 8.190 nan 0.000 0.447 151 P HA 0.336 nan 4.420 nan 0.000 0.278 151 P C -0.890 176.460 177.300 0.082 0.000 1.266 151 P CA -0.938 62.176 63.100 0.023 0.000 0.807 151 P CB 0.964 32.635 31.700 -0.047 0.000 1.094 152 K N 1.057 121.479 120.400 0.037 0.000 2.383 152 K HA 0.201 4.521 4.320 0.000 0.000 0.286 152 K C -0.494 176.142 176.600 0.060 0.000 1.051 152 K CA -0.198 56.135 56.287 0.078 0.000 0.974 152 K CB -0.255 32.267 32.500 0.036 0.000 0.968 152 K HN 0.415 nan 8.250 nan 0.000 0.475 153 H N 2.021 121.074 119.070 -0.028 0.000 2.482 153 H HA 0.492 5.048 4.556 0.000 0.000 0.344 153 H C -0.357 174.971 175.328 0.000 0.000 1.151 153 H CA -0.715 55.320 56.048 -0.022 0.000 1.300 153 H CB 1.179 30.941 29.762 0.000 0.000 1.494 153 H HN 0.496 nan 8.280 nan 0.000 0.542 154 I N 1.521 122.159 120.570 0.113 0.000 2.548 154 I HA 0.211 4.381 4.170 0.000 0.000 0.287 154 I C -0.260 175.928 176.117 0.119 0.000 1.103 154 I CA -0.702 60.656 61.300 0.095 0.000 1.049 154 I CB 1.926 39.959 38.000 0.054 0.000 1.232 154 I HN 0.347 nan 8.210 nan 0.000 0.429 155 R N 6.061 126.648 120.500 0.146 0.000 2.489 155 R HA 0.435 4.775 4.340 0.000 0.000 0.287 155 R C -1.049 175.413 176.300 0.269 0.000 1.053 155 R CA -0.117 56.102 56.100 0.199 0.000 1.036 155 R CB 0.575 30.986 30.300 0.185 0.000 0.966 155 R HN 0.539 nan 8.270 nan 0.000 0.432 156 L N 3.166 124.511 121.223 0.203 0.000 2.343 156 L HA 0.292 4.632 4.340 0.000 0.000 0.275 156 L C 0.565 177.467 176.870 0.053 0.000 1.056 156 L CA -0.620 54.299 54.840 0.131 0.000 0.804 156 L CB 1.768 43.900 42.059 0.121 0.000 1.203 156 L HN 0.766 nan 8.230 nan 0.000 0.440 157 S N -0.355 115.269 115.700 -0.127 0.000 2.603 157 S HA 0.060 4.530 4.470 0.000 0.000 0.268 157 S C 1.075 175.602 174.600 -0.122 0.000 1.317 157 S CA -0.201 57.821 58.200 -0.296 0.000 1.012 157 S CB 1.387 64.322 63.200 -0.442 0.000 0.926 157 S HN 0.722 nan 8.310 nan 0.000 0.539 158 S N -0.094 115.541 115.700 -0.108 0.000 2.584 158 S HA -0.089 4.381 4.470 0.000 0.000 0.240 158 S C 0.610 175.177 174.600 -0.054 0.000 0.975 158 S CA 0.794 58.966 58.200 -0.047 0.000 0.949 158 S CB -0.543 62.638 63.200 -0.031 0.000 0.761 158 S HN 0.758 nan 8.310 nan 0.000 0.536 159 D N 1.434 121.783 120.400 -0.085 0.000 2.338 159 D HA 0.042 4.682 4.640 0.000 0.000 0.224 159 D C 1.776 178.045 176.300 -0.052 0.000 0.967 159 D CA 0.745 54.703 54.000 -0.070 0.000 0.896 159 D CB -0.054 40.690 40.800 -0.093 0.000 1.028 159 D HN 0.581 nan 8.370 nan 0.000 0.493 160 E N 1.345 121.513 120.200 -0.054 0.000 2.112 160 E HA -0.096 4.254 4.350 0.000 0.000 0.190 160 E C 2.026 178.626 176.600 0.001 0.000 0.979 160 E CA 0.469 56.857 56.400 -0.020 0.000 0.814 160 E CB 0.141 29.839 29.700 -0.003 0.000 0.762 160 E HN 0.099 nan 8.360 nan 0.000 0.460 161 K N 1.674 122.078 120.400 0.006 0.000 2.097 161 K HA -0.197 4.123 4.320 0.000 0.000 0.206 161 K C 2.240 178.840 176.600 0.001 0.000 1.049 161 K CA 1.145 57.444 56.287 0.020 0.000 0.933 161 K CB 0.022 32.539 32.500 0.027 0.000 0.717 161 K HN -0.066 nan 8.250 nan 0.000 0.442 162 R N 0.636 121.130 120.500 -0.011 0.000 2.073 162 R HA -0.179 4.161 4.340 0.000 0.000 0.234 162 R C 2.088 178.374 176.300 -0.023 0.000 1.134 162 R CA 1.994 58.085 56.100 -0.016 0.000 0.952 162 R CB -0.141 30.146 30.300 -0.022 0.000 0.850 162 R HN 0.214 nan 8.270 nan 0.000 0.433 163 E N 0.332 120.514 120.200 -0.029 0.000 2.150 163 E HA -0.153 4.197 4.350 0.000 0.000 0.193 163 E C 1.758 178.324 176.600 -0.058 0.000 0.985 163 E CA 0.683 57.057 56.400 -0.043 0.000 0.814 163 E CB -0.152 29.523 29.700 -0.042 0.000 0.752 163 E HN 0.254 nan 8.360 nan 0.000 0.466 164 L N 0.318 121.514 121.223 -0.045 0.000 1.937 164 L HA -0.112 4.228 4.340 0.000 0.000 0.213 164 L C 2.138 179.007 176.870 -0.002 0.000 1.077 164 L CA 1.793 56.598 54.840 -0.058 0.000 0.758 164 L CB -0.876 41.130 42.059 -0.087 0.000 0.888 164 L HN 0.268 nan 8.230 nan 0.000 0.433 165 L N -0.255 120.969 121.223 0.003 0.000 2.123 165 L HA -0.347 3.993 4.340 0.000 0.000 0.217 165 L C 2.677 179.559 176.870 0.020 0.000 1.081 165 L CA 2.014 56.867 54.840 0.022 0.000 0.772 165 L CB -0.794 41.270 42.059 0.009 0.000 0.890 165 L HN 0.452 nan 8.230 nan 0.000 0.437 166 K N 0.161 120.552 120.400 -0.015 0.000 1.984 166 K HA -0.126 4.194 4.320 0.000 0.000 0.209 166 K C 1.786 178.344 176.600 -0.070 0.000 1.046 166 K CA 0.905 57.171 56.287 -0.035 0.000 0.934 166 K CB 0.076 32.549 32.500 -0.045 0.000 0.717 166 K HN 0.107 nan 8.250 nan 0.000 0.438 167 R N 0.056 120.469 120.500 -0.146 0.000 2.346 167 R HA -0.064 4.276 4.340 0.000 0.000 0.208 167 R C 0.297 176.303 176.300 -0.491 0.000 1.052 167 R CA 0.704 56.626 56.100 -0.296 0.000 1.116 167 R CB -0.406 29.672 30.300 -0.369 0.000 1.003 167 R HN 0.491 nan 8.270 nan 0.000 0.482 168 Y N -0.512 119.745 120.300 -0.071 0.000 2.648 168 Y HA 0.172 4.722 4.550 0.000 0.000 0.270 168 Y C 0.088 175.962 175.900 -0.044 0.000 1.043 168 Y CA -0.696 57.365 58.100 -0.065 0.000 1.238 168 Y CB 0.731 39.133 38.460 -0.097 0.000 1.385 168 Y HN -0.037 nan 8.280 nan 0.000 0.569 169 R N 1.191 121.739 120.500 0.080 0.000 3.205 169 R HA -0.188 4.152 4.340 0.000 0.000 0.249 169 R C -1.299 175.032 176.300 0.052 0.000 0.937 169 R CA 0.523 56.650 56.100 0.044 0.000 0.641 169 R CB -2.762 27.556 30.300 0.030 0.000 1.114 169 R HN 0.251 nan 8.270 nan 0.000 0.451 170 L N 0.079 121.335 121.223 0.054 0.000 2.334 170 L HA 0.514 4.854 4.340 0.000 0.000 0.273 170 L C 0.684 177.566 176.870 0.019 0.000 1.013 170 L CA -1.150 53.710 54.840 0.032 0.000 0.816 170 L CB 1.663 43.735 42.059 0.023 0.000 1.278 170 L HN 0.048 nan 8.230 nan 0.000 0.431 171 K N 0.584 120.992 120.400 0.012 0.000 2.102 171 K HA 0.113 4.433 4.320 0.000 0.000 0.244 171 K C 0.728 177.334 176.600 0.010 0.000 1.021 171 K CA -0.414 55.880 56.287 0.010 0.000 0.913 171 K CB 1.206 33.711 32.500 0.009 0.000 1.062 171 K HN 0.590 nan 8.250 nan 0.000 0.485 172 E N 0.688 120.894 120.200 0.011 0.000 2.110 172 E HA -0.197 4.153 4.350 0.000 0.000 0.193 172 E C 1.793 178.401 176.600 0.013 0.000 0.988 172 E CA 1.642 58.050 56.400 0.014 0.000 0.804 172 E CB 0.138 29.848 29.700 0.016 0.000 0.745 172 E HN 0.660 nan 8.360 nan 0.000 0.458 173 S N 0.438 116.145 115.700 0.012 0.000 2.370 173 S HA -0.245 4.225 4.470 0.000 0.000 0.226 173 S C 1.809 176.414 174.600 0.008 0.000 1.033 173 S CA 1.123 59.330 58.200 0.011 0.000 1.011 173 S CB -0.436 62.770 63.200 0.010 0.000 0.852 173 S HN 0.302 nan 8.310 nan 0.000 0.457 174 Q N 0.671 120.473 119.800 0.004 0.000 2.576 174 Q HA 0.159 4.499 4.340 0.000 0.000 0.218 174 Q C 0.108 176.101 176.000 -0.011 0.000 0.983 174 Q CA 0.341 56.143 55.803 -0.003 0.000 0.920 174 Q CB -0.433 28.303 28.738 -0.004 0.000 0.973 174 Q HN 0.591 nan 8.270 nan 0.000 0.528 175 L N 1.172 122.393 121.223 -0.003 0.000 2.379 175 L HA 0.305 4.645 4.340 0.000 0.000 0.269 175 L C -2.161 174.717 176.870 0.013 0.000 1.084 175 L CA -2.338 52.501 54.840 -0.003 0.000 0.802 175 L CB 0.780 42.846 42.059 0.012 0.000 1.175 175 L HN -0.174 nan 8.230 nan 0.000 0.448 176 P HA 0.152 nan 4.420 nan 0.000 0.271 176 P C -0.918 176.403 177.300 0.035 0.000 1.220 176 P CA -0.023 63.092 63.100 0.026 0.000 0.768 176 P CB 0.526 32.245 31.700 0.031 0.000 0.848 177 R N 2.741 123.260 120.500 0.032 0.000 2.531 177 R HA 0.739 5.079 4.340 0.000 0.000 0.260 177 R C 0.018 176.345 176.300 0.044 0.000 1.144 177 R CA -0.856 55.267 56.100 0.037 0.000 1.171 177 R CB 0.736 31.054 30.300 0.030 0.000 1.199 177 R HN 0.456 nan 8.270 nan 0.000 0.594 178 I N 0.182 120.781 120.570 0.048 0.000 2.680 178 I HA 0.108 4.278 4.170 0.000 0.000 0.291 178 I C -1.060 175.083 176.117 0.044 0.000 1.244 178 I CA -0.847 60.486 61.300 0.055 0.000 1.042 178 I CB 2.118 40.166 38.000 0.080 0.000 1.277 178 I HN 0.415 nan 8.210 nan 0.000 0.423 179 Q N 5.916 125.736 119.800 0.034 0.000 2.361 179 Q HA 0.083 4.423 4.340 0.000 0.000 0.276 179 Q C 0.841 176.855 176.000 0.025 0.000 1.022 179 Q CA 0.272 56.090 55.803 0.024 0.000 0.898 179 Q CB 1.134 29.880 28.738 0.014 0.000 1.246 179 Q HN 0.699 nan 8.270 nan 0.000 0.410 180 R N 2.221 122.735 120.500 0.024 0.000 2.081 180 R HA -0.135 4.205 4.340 0.000 0.000 0.235 180 R C 1.383 177.692 176.300 0.014 0.000 1.131 180 R CA 1.598 57.714 56.100 0.027 0.000 0.960 180 R CB -0.109 30.209 30.300 0.028 0.000 0.856 180 R HN 0.656 nan 8.270 nan 0.000 0.436 181 A N 1.062 123.884 122.820 0.004 0.000 2.239 181 A HA -0.064 4.256 4.320 0.000 0.000 0.209 181 A C 0.299 177.866 177.584 -0.029 0.000 1.171 181 A CA 0.254 52.282 52.037 -0.015 0.000 0.768 181 A CB -0.418 18.573 19.000 -0.014 0.000 0.790 181 A HN 0.412 nan 8.150 nan 0.000 0.478 182 D N 0.204 120.595 120.400 -0.015 0.000 2.487 182 D HA 0.041 4.681 4.640 0.000 0.000 0.243 182 D C -1.505 174.765 176.300 -0.049 0.000 1.154 182 D CA -1.289 52.697 54.000 -0.023 0.000 0.876 182 D CB 0.989 41.789 40.800 0.000 0.000 1.161 182 D HN 0.024 nan 8.370 nan 0.000 0.478 183 P HA -0.192 nan 4.420 nan 0.000 0.218 183 P C 1.426 178.679 177.300 -0.078 0.000 1.154 183 P CA 0.758 63.803 63.100 -0.092 0.000 0.872 183 P CB 0.362 32.003 31.700 -0.099 0.000 0.790 184 V N -0.961 118.876 119.914 -0.128 0.000 2.649 184 V HA -0.097 4.023 4.120 0.000 0.000 0.248 184 V C 2.329 178.361 176.094 -0.102 0.000 1.054 184 V CA 1.714 63.885 62.300 -0.216 0.000 1.073 184 V CB -1.473 30.010 31.823 -0.567 0.000 0.699 184 V HN 0.081 nan 8.190 nan 0.000 0.463 185 A N 0.453 123.232 122.820 -0.068 0.000 1.858 185 A HA -0.175 4.145 4.320 0.000 0.000 0.216 185 A C 2.182 179.797 177.584 0.052 0.000 1.190 185 A CA 1.888 53.928 52.037 0.005 0.000 0.617 185 A CB -0.610 18.404 19.000 0.023 0.000 0.827 185 A HN 0.470 nan 8.150 nan 0.000 0.443 186 L N -2.081 119.165 121.223 0.038 0.000 1.990 186 L HA -0.262 4.078 4.340 0.000 0.000 0.213 186 L C 2.617 179.597 176.870 0.184 0.000 1.072 186 L CA 2.174 57.053 54.840 0.065 0.000 0.755 186 L CB -0.970 41.032 42.059 -0.096 0.000 0.889 186 L HN 0.603 nan 8.230 nan 0.000 0.432 187 Y N 0.541 120.859 120.300 0.029 0.000 2.348 187 Y HA -0.234 4.316 4.550 0.000 0.000 0.285 187 Y C 1.963 177.896 175.900 0.055 0.000 1.173 187 Y CA 1.422 59.571 58.100 0.081 0.000 1.263 187 Y CB 0.008 38.444 38.460 -0.041 0.000 0.974 187 Y HN 0.105 nan 8.280 nan 0.000 0.547 188 L N -1.002 120.283 121.223 0.104 0.000 2.766 188 L HA 0.328 4.668 4.340 0.000 0.000 0.242 188 L C 1.264 178.142 176.870 0.014 0.000 1.136 188 L CA 0.348 55.201 54.840 0.021 0.000 0.933 188 L CB 0.070 42.178 42.059 0.082 0.000 1.241 188 L HN 0.267 nan 8.230 nan 0.000 0.522 189 G N 1.971 110.809 108.800 0.064 0.000 2.324 189 G HA2 -0.255 3.705 3.960 0.000 0.000 0.292 189 G HA3 -0.255 3.705 3.960 0.000 0.000 0.292 189 G C -0.096 174.843 174.900 0.065 0.000 1.079 189 G CA -0.185 44.960 45.100 0.075 0.000 1.026 189 G HN 0.193 nan 8.290 nan 0.000 0.506 190 L N -0.263 121.002 121.223 0.069 0.000 2.380 190 L HA 0.420 4.761 4.340 0.000 0.000 0.273 190 L C 0.885 177.796 176.870 0.067 0.000 1.138 190 L CA -0.069 54.813 54.840 0.069 0.000 0.832 190 L CB 0.873 42.974 42.059 0.071 0.000 1.124 190 L HN 0.174 nan 8.230 nan 0.000 0.454 191 K N 3.213 123.654 120.400 0.068 0.000 2.221 191 K HA 0.340 4.660 4.320 0.000 0.000 0.258 191 K C -0.375 176.259 176.600 0.056 0.000 0.944 191 K CA -1.004 55.320 56.287 0.061 0.000 0.823 191 K CB 1.999 34.536 32.500 0.062 0.000 1.113 191 K HN 0.435 nan 8.250 nan 0.000 0.431 192 R N 1.172 121.701 120.500 0.048 0.000 2.695 192 R HA -0.211 4.129 4.340 0.000 0.000 0.304 192 R C 0.526 176.853 176.300 0.044 0.000 0.836 192 R CA 1.903 58.029 56.100 0.043 0.000 1.135 192 R CB -0.565 29.757 30.300 0.036 0.000 0.882 192 R HN 1.005 nan 8.270 nan 0.000 0.413 193 G N 2.945 111.773 108.800 0.046 0.000 2.391 193 G HA2 -0.228 3.732 3.960 0.000 0.000 0.204 193 G HA3 -0.228 3.732 3.960 0.000 0.000 0.204 193 G C -0.145 174.788 174.900 0.055 0.000 1.012 193 G CA -0.011 45.117 45.100 0.046 0.000 0.651 193 G HN 0.628 nan 8.290 nan 0.000 0.494 194 E N -0.009 120.232 120.200 0.067 0.000 2.409 194 E HA 0.496 4.847 4.350 0.000 0.000 0.257 194 E C -0.451 176.202 176.600 0.088 0.000 1.150 194 E CA 0.025 56.475 56.400 0.083 0.000 0.942 194 E CB 1.912 31.672 29.700 0.100 0.000 0.979 194 E HN 0.149 nan 8.360 nan 0.000 0.447 195 V N 2.179 122.155 119.914 0.103 0.000 2.531 195 V HA 0.208 4.328 4.120 0.000 0.000 0.301 195 V C -0.473 175.701 176.094 0.134 0.000 1.034 195 V CA -0.801 61.568 62.300 0.115 0.000 0.865 195 V CB 1.720 33.616 31.823 0.120 0.000 0.995 195 V HN 0.478 nan 8.190 nan 0.000 0.424 196 V N 2.216 122.205 119.914 0.125 0.000 2.481 196 V HA 0.620 4.740 4.120 0.000 0.000 0.286 196 V C -0.155 175.964 176.094 0.043 0.000 1.042 196 V CA -0.858 61.509 62.300 0.112 0.000 0.928 196 V CB 1.399 33.312 31.823 0.151 0.000 0.986 196 V HN 0.858 nan 8.190 nan 0.000 0.462 197 K N 4.756 125.142 120.400 -0.022 0.000 2.234 197 K HA 0.600 4.920 4.320 0.000 0.000 0.277 197 K C -1.012 175.410 176.600 -0.297 0.000 1.038 197 K CA -0.641 55.482 56.287 -0.273 0.000 0.888 197 K CB 1.023 33.397 32.500 -0.211 0.000 1.091 197 K HN 0.841 nan 8.250 nan 0.000 0.467 198 I N 6.004 126.315 120.570 -0.432 0.000 2.354 198 I HA 0.316 4.486 4.170 0.000 0.000 0.292 198 I C -0.124 175.769 176.117 -0.374 0.000 0.989 198 I CA -0.849 60.212 61.300 -0.398 0.000 1.188 198 I CB 1.443 39.165 38.000 -0.463 0.000 1.342 198 I HN 0.468 nan 8.210 nan 0.000 0.457 199 I N 6.999 127.416 120.570 -0.255 0.000 2.428 199 I HA 0.324 4.494 4.170 0.000 0.000 0.279 199 I C 0.055 176.107 176.117 -0.109 0.000 1.040 199 I CA -0.533 60.654 61.300 -0.189 0.000 1.171 199 I CB 0.444 38.364 38.000 -0.133 0.000 1.312 199 I HN 0.636 nan 8.210 nan 0.000 0.470 200 R N 4.218 124.675 120.500 -0.072 0.000 2.674 200 R HA 0.642 4.982 4.340 0.000 0.000 0.266 200 R C -0.712 175.606 176.300 0.030 0.000 1.016 200 R CA -1.154 54.938 56.100 -0.013 0.000 1.062 200 R CB 1.295 31.598 30.300 0.005 0.000 1.142 200 R HN 0.094 nan 8.270 nan 0.000 0.517 201 K N 0.898 121.310 120.400 0.020 0.000 2.218 201 K HA 0.269 4.589 4.320 0.000 0.000 0.276 201 K C -0.469 176.148 176.600 0.028 0.000 1.022 201 K CA -0.247 56.053 56.287 0.023 0.000 0.946 201 K CB 1.614 34.117 32.500 0.005 0.000 1.000 201 K HN 0.619 nan 8.250 nan 0.000 0.468 202 S N 0.379 116.095 115.700 0.028 0.000 2.546 202 S HA 0.147 4.617 4.470 0.000 0.000 0.274 202 S C 0.363 174.960 174.600 -0.005 0.000 1.121 202 S CA -0.725 57.479 58.200 0.007 0.000 0.887 202 S CB 0.869 64.069 63.200 0.001 0.000 1.094 202 S HN 0.585 nan 8.310 nan 0.000 0.474 203 E N 1.659 121.848 120.200 -0.019 0.000 2.511 203 E HA 0.031 4.381 4.350 0.000 0.000 0.196 203 E C 0.773 177.359 176.600 -0.023 0.000 1.066 203 E CA 0.709 57.098 56.400 -0.019 0.000 0.871 203 E CB -0.089 29.598 29.700 -0.022 0.000 0.863 203 E HN 0.459 nan 8.360 nan 0.000 0.520 204 T N 0.179 114.715 114.554 -0.030 0.000 2.980 204 T HA 0.026 4.376 4.350 0.000 0.000 0.239 204 T C 0.547 175.239 174.700 -0.013 0.000 1.011 204 T CA 0.835 62.914 62.100 -0.033 0.000 1.171 204 T CB 0.338 69.167 68.868 -0.065 0.000 0.873 204 T HN 0.294 nan 8.240 nan 0.000 0.431 205 S N 0.324 116.024 115.700 -0.001 0.000 2.736 205 S HA 0.590 5.060 4.470 0.000 0.000 0.285 205 S C 1.279 175.899 174.600 0.032 0.000 1.163 205 S CA -0.272 57.941 58.200 0.022 0.000 1.025 205 S CB 1.469 64.693 63.200 0.041 0.000 1.030 205 S HN 0.346 nan 8.310 nan 0.000 0.486 206 G N 3.192 112.007 108.800 0.025 0.000 2.816 206 G HA2 -0.264 3.696 3.960 0.000 0.000 0.229 206 G HA3 -0.264 3.696 3.960 0.000 0.000 0.229 206 G C 0.587 175.511 174.900 0.040 0.000 1.158 206 G CA 0.929 46.044 45.100 0.025 0.000 0.761 206 G HN 0.752 nan 8.290 nan 0.000 0.636 207 R N -1.424 119.109 120.500 0.055 0.000 2.604 207 R HA 0.562 4.902 4.340 0.000 0.000 0.287 207 R C -1.698 174.689 176.300 0.144 0.000 0.970 207 R CA -0.759 55.383 56.100 0.069 0.000 0.946 207 R CB 1.942 32.265 30.300 0.039 0.000 1.127 207 R HN 0.297 nan 8.270 nan 0.000 0.473 208 Y N 0.209 120.497 120.300 -0.021 0.000 2.358 208 Y HA 0.410 4.960 4.550 0.000 0.000 0.324 208 Y C -1.584 174.288 175.900 -0.046 0.000 1.123 208 Y CA -0.770 57.320 58.100 -0.017 0.000 1.067 208 Y CB 1.488 39.937 38.460 -0.018 0.000 1.230 208 Y HN 0.748 nan 8.280 nan 0.000 0.429 209 A N 4.454 126.913 122.820 -0.602 0.000 2.309 209 A HA 0.634 4.954 4.320 0.000 0.000 0.290 209 A C -0.294 176.718 177.584 -0.954 0.000 1.206 209 A CA 0.038 51.690 52.037 -0.641 0.000 0.850 209 A CB 0.436 19.267 19.000 -0.282 0.000 1.118 209 A HN 0.681 nan 8.150 nan 0.000 0.523 210 S N 1.330 116.518 115.700 -0.853 0.000 2.607 210 S HA 0.808 5.278 4.470 0.000 0.000 0.303 210 S C -1.547 172.667 174.600 -0.643 0.000 1.086 210 S CA -0.386 57.479 58.200 -0.558 0.000 0.995 210 S CB 0.626 63.648 63.200 -0.297 0.000 1.084 210 S HN 0.489 nan 8.310 nan 0.000 0.507 211 Y N 1.538 121.752 120.300 -0.144 0.000 2.331 211 Y HA 0.518 5.068 4.550 0.000 0.000 0.326 211 Y C 0.356 176.226 175.900 -0.051 0.000 1.020 211 Y CA -0.795 57.254 58.100 -0.085 0.000 1.136 211 Y CB 1.321 39.738 38.460 -0.072 0.000 1.157 211 Y HN 0.441 nan 8.280 nan 0.000 0.444 212 R N 3.044 123.590 120.500 0.077 0.000 2.664 212 R HA 0.663 5.003 4.340 0.000 0.000 0.286 212 R C -1.261 175.093 176.300 0.090 0.000 0.967 212 R CA -1.123 55.020 56.100 0.071 0.000 0.933 212 R CB 2.974 33.307 30.300 0.055 0.000 1.146 212 R HN 0.761 nan 8.270 nan 0.000 0.468 213 I N 1.834 122.449 120.570 0.075 0.000 2.389 213 I HA 0.170 4.340 4.170 0.000 0.000 0.288 213 I C 0.010 176.164 176.117 0.062 0.000 0.999 213 I CA -0.667 60.676 61.300 0.072 0.000 1.129 213 I CB 1.115 39.151 38.000 0.059 0.000 1.288 213 I HN 0.703 nan 8.210 nan 0.000 0.444 214 C N 8.390 127.730 119.300 0.067 0.000 2.641 214 C HA 0.201 4.661 4.460 0.000 0.000 0.412 214 C C 0.377 175.396 174.990 0.047 0.000 1.312 214 C CA 0.055 59.108 59.018 0.059 0.000 1.838 214 C CB -0.542 27.236 27.740 0.063 0.000 2.682 214 C HN 0.829 nan 8.230 nan 0.000 0.627 215 M N 0.000 119.625 119.600 0.041 0.000 2.572 215 M HA 0.000 4.480 4.480 0.000 0.000 0.227 215 M CA 0.000 55.320 55.300 0.034 0.000 0.988 215 M CB 0.000 32.617 32.600 0.029 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411