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 3og6_1_B DATA FIRST_RESID 4 DATA SEQUENCE LAPPQNVTLL SQNFSVYLTW LPGLGNPQDV TYFVAYQSSP TRRRWREVEE DATA SEQUENCE cAGTKELLcS MMcLKKQDLY NKFKGRVRTV SPSSKSPWVE SEYLDYLFEV DATA SEQUENCE EPAPPVLVLT QTEEILSANA TYQLPPcMPP LDLKYEVAFW KEGAGNKTLF DATA SEQUENCE PVTPHGQPVQ ITLQPAASEH HcLSARTIYT FSVPKYSKFS KPTcFLLEVP 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.838 176.870 -0.054 0.000 1.165 4 L CA 0.000 54.800 54.840 -0.066 0.000 0.813 4 L CB 0.000 42.001 42.059 -0.098 0.000 0.961 5 A N 4.119 126.921 122.820 -0.030 0.000 2.362 5 A HA 0.738 5.059 4.320 0.000 0.000 0.276 5 A C -2.465 175.119 177.584 -0.000 0.000 1.153 5 A CA -1.211 50.820 52.037 -0.009 0.000 0.813 5 A CB -0.067 18.940 19.000 0.012 0.000 1.081 5 A HN 0.286 nan 8.150 nan 0.000 0.507 6 P HA 0.216 nan 4.420 nan 0.000 0.270 6 P C -2.540 174.795 177.300 0.058 0.000 1.223 6 P CA -0.947 62.152 63.100 -0.001 0.000 0.785 6 P CB -0.313 31.381 31.700 -0.010 0.000 0.923 7 P HA 0.078 nan 4.420 nan 0.000 0.270 7 P C -0.506 176.867 177.300 0.121 0.000 1.223 7 P CA 0.298 63.484 63.100 0.144 0.000 0.785 7 P CB 0.407 32.103 31.700 -0.006 0.000 0.923 8 Q N 0.936 120.835 119.800 0.164 0.000 2.351 8 Q HA 0.299 4.639 4.340 0.000 0.000 0.273 8 Q C -0.238 175.844 176.000 0.137 0.000 1.077 8 Q CA -0.829 55.048 55.803 0.123 0.000 0.843 8 Q CB 1.029 29.829 28.738 0.104 0.000 1.367 8 Q HN 0.351 nan 8.270 nan 0.000 0.449 9 N N 0.232 118.991 118.700 0.100 0.000 2.705 9 N HA -0.149 4.591 4.740 0.000 0.000 0.255 9 N C -1.237 174.351 175.510 0.131 0.000 1.008 9 N CA 0.339 53.445 53.050 0.093 0.000 0.742 9 N CB -0.855 37.676 38.487 0.072 0.000 0.906 9 N HN 0.279 nan 8.380 nan 0.000 0.541 10 V N 1.182 121.178 119.914 0.138 0.000 2.427 10 V HA 0.220 4.340 4.120 0.000 0.000 0.268 10 V C 0.831 177.009 176.094 0.140 0.000 1.046 10 V CA 0.299 62.705 62.300 0.177 0.000 0.970 10 V CB 1.444 33.346 31.823 0.133 0.000 1.001 10 V HN 0.241 nan 8.190 nan 0.000 0.476 11 T N 6.426 121.078 114.554 0.164 0.000 2.879 11 T HA 0.474 4.824 4.350 0.000 0.000 0.290 11 T C -0.824 173.954 174.700 0.130 0.000 0.993 11 T CA -0.432 61.737 62.100 0.115 0.000 0.975 11 T CB 1.596 70.516 68.868 0.086 0.000 0.981 11 T HN 0.310 nan 8.240 nan 0.000 0.439 12 L N 5.597 126.875 121.223 0.091 0.000 2.265 12 L HA 0.752 5.092 4.340 0.000 0.000 0.289 12 L C -1.027 175.882 176.870 0.066 0.000 1.033 12 L CA -0.456 54.434 54.840 0.083 0.000 0.814 12 L CB 0.250 42.311 42.059 0.004 0.000 1.203 12 L HN 0.634 nan 8.230 nan 0.000 0.423 13 L N 1.988 123.274 121.223 0.106 0.000 2.403 13 L HA 0.863 5.203 4.340 0.000 0.000 0.253 13 L C -0.453 176.497 176.870 0.133 0.000 1.045 13 L CA -0.700 54.196 54.840 0.093 0.000 0.845 13 L CB 1.739 43.848 42.059 0.083 0.000 1.447 13 L HN 0.356 nan 8.230 nan 0.000 0.411 14 S N -0.127 115.627 115.700 0.090 0.000 2.503 14 S HA 0.768 5.238 4.470 0.000 0.000 0.301 14 S C -1.150 173.499 174.600 0.082 0.000 1.087 14 S CA -0.328 57.922 58.200 0.082 0.000 1.042 14 S CB 1.209 64.391 63.200 -0.030 0.000 1.043 14 S HN 0.872 nan 8.310 nan 0.000 0.489 15 Q N 2.645 122.528 119.800 0.138 0.000 2.295 15 Q HA 0.312 4.653 4.340 0.000 0.000 0.268 15 Q C -0.763 175.284 176.000 0.077 0.000 1.010 15 Q CA -0.366 55.489 55.803 0.087 0.000 0.856 15 Q CB 0.995 29.802 28.738 0.115 0.000 1.349 15 Q HN 0.903 nan 8.270 nan 0.000 0.412 16 N N 3.551 122.202 118.700 -0.081 0.000 2.735 16 N HA -0.242 4.498 4.740 0.000 0.000 0.248 16 N C -0.905 174.641 175.510 0.060 0.000 1.083 16 N CA 1.621 54.630 53.050 -0.069 0.000 0.703 16 N CB -1.273 37.280 38.487 0.109 0.000 1.005 16 N HN 0.795 nan 8.380 nan 0.000 0.550 17 F N -3.612 116.334 119.950 -0.007 0.000 2.656 17 F HA -0.281 4.247 4.527 0.000 0.000 0.381 17 F C 1.065 176.917 175.800 0.087 0.000 0.603 17 F CA 1.157 59.142 58.000 -0.025 0.000 1.335 17 F CB -2.094 36.881 39.000 -0.043 0.000 1.836 17 F HN 0.394 nan 8.300 nan 0.000 0.290 18 S N -0.717 115.102 115.700 0.197 0.000 2.759 18 S HA 0.917 5.387 4.470 0.000 0.000 0.310 18 S C -0.473 174.116 174.600 -0.019 0.000 1.123 18 S CA -0.133 58.108 58.200 0.069 0.000 0.959 18 S CB 1.978 65.148 63.200 -0.049 0.000 1.172 18 S HN 0.093 nan 8.310 nan 0.000 0.539 19 V N 1.893 121.667 119.914 -0.234 0.000 2.735 19 V HA 0.633 4.753 4.120 0.000 0.000 0.310 19 V C -1.689 174.114 176.094 -0.485 0.000 1.061 19 V CA -0.524 61.687 62.300 -0.149 0.000 0.913 19 V CB 1.377 33.268 31.823 0.113 0.000 1.005 19 V HN 0.901 nan 8.190 nan 0.000 0.428 20 Y N 2.812 123.178 120.300 0.109 0.000 2.562 20 Y HA 0.721 5.271 4.550 0.000 0.000 0.345 20 Y C -0.598 175.375 175.900 0.122 0.000 1.045 20 Y CA -0.847 57.310 58.100 0.096 0.000 1.028 20 Y CB 2.066 40.553 38.460 0.044 0.000 1.297 20 Y HN 0.535 nan 8.280 nan 0.000 0.463 21 L N 2.555 123.978 121.223 0.333 0.000 2.317 21 L HA 0.831 5.171 4.340 0.000 0.000 0.281 21 L C -0.147 176.908 176.870 0.310 0.000 1.024 21 L CA -0.035 55.009 54.840 0.340 0.000 0.810 21 L CB 1.501 43.810 42.059 0.416 0.000 1.240 21 L HN 0.828 nan 8.230 nan 0.000 0.427 22 T N 0.288 114.986 114.554 0.239 0.000 2.907 22 T HA 0.871 5.221 4.350 0.000 0.000 0.290 22 T C -0.925 173.906 174.700 0.219 0.000 1.066 22 T CA -0.567 61.522 62.100 -0.018 0.000 1.012 22 T CB 1.594 70.407 68.868 -0.092 0.000 1.184 22 T HN 0.807 nan 8.240 nan 0.000 0.522 23 W N -0.315 120.945 121.300 -0.066 0.000 2.895 23 W HA 0.745 5.405 4.660 0.000 0.000 0.377 23 W C -2.778 173.691 176.519 -0.084 0.000 1.191 23 W CA -1.435 55.869 57.345 -0.069 0.000 1.179 23 W CB 0.621 30.026 29.460 -0.090 0.000 1.469 23 W HN 0.733 nan 8.180 nan 0.000 0.577 24 L N 1.381 122.740 121.223 0.227 0.000 2.354 24 L HA 0.622 4.962 4.340 0.000 0.000 0.264 24 L C -2.220 174.810 176.870 0.266 0.000 1.008 24 L CA -2.351 52.569 54.840 0.134 0.000 0.819 24 L CB 2.194 44.305 42.059 0.087 0.000 1.339 24 L HN 0.046 nan 8.230 nan 0.000 0.420 25 P HA 0.028 nan 4.420 nan 0.000 0.269 25 P C -0.128 177.298 177.300 0.209 0.000 1.217 25 P CA -0.124 63.157 63.100 0.301 0.000 0.783 25 P CB 0.427 32.261 31.700 0.223 0.000 0.898 26 G N 0.771 109.686 108.800 0.192 0.000 2.667 26 G HA2 0.137 4.097 3.960 0.000 0.000 0.250 26 G HA3 0.137 4.097 3.960 0.000 0.000 0.250 26 G C 0.844 175.791 174.900 0.078 0.000 1.212 26 G CA -0.438 44.730 45.100 0.114 0.000 0.874 26 G HN 0.364 nan 8.290 nan 0.000 0.561 27 L N 1.441 122.697 121.223 0.054 0.000 1.971 27 L HA 0.037 4.377 4.340 0.000 0.000 0.215 27 L C 2.327 179.216 176.870 0.032 0.000 1.072 27 L CA 1.718 56.582 54.840 0.040 0.000 0.758 27 L CB -1.276 40.800 42.059 0.028 0.000 0.889 27 L HN 0.566 nan 8.230 nan 0.000 0.433 28 G N -0.240 108.574 108.800 0.023 0.000 2.365 28 G HA2 0.092 4.052 3.960 0.000 0.000 0.249 28 G HA3 0.092 4.052 3.960 0.000 0.000 0.249 28 G C 0.132 175.047 174.900 0.024 0.000 1.288 28 G CA -0.240 44.869 45.100 0.016 0.000 0.887 28 G HN 0.251 nan 8.290 nan 0.000 0.524 29 N N 2.173 120.886 118.700 0.023 0.000 2.535 29 N HA 0.231 4.972 4.740 0.000 0.000 0.294 29 N C -2.100 173.424 175.510 0.023 0.000 1.408 29 N CA -0.861 52.208 53.050 0.032 0.000 0.927 29 N CB 0.691 39.198 38.487 0.035 0.000 1.276 29 N HN 0.347 nan 8.380 nan 0.000 0.505 30 P HA 0.044 nan 4.420 nan 0.000 0.272 30 P C 0.215 177.519 177.300 0.007 0.000 1.243 30 P CA 0.180 63.280 63.100 0.000 0.000 0.803 30 P CB 0.742 32.433 31.700 -0.016 0.000 0.974 31 Q N -0.285 119.516 119.800 0.003 0.000 2.552 31 Q HA 0.213 4.553 4.340 0.000 0.000 0.289 31 Q C -0.409 175.593 176.000 0.004 0.000 1.097 31 Q CA -0.564 55.246 55.803 0.012 0.000 0.812 31 Q CB 0.748 29.495 28.738 0.016 0.000 1.460 31 Q HN 0.370 nan 8.270 nan 0.000 0.452 32 D N -0.312 120.098 120.400 0.017 0.000 2.733 32 D HA -0.166 4.474 4.640 0.000 0.000 0.232 32 D C -0.290 176.005 176.300 -0.008 0.000 1.161 32 D CA 0.689 54.698 54.000 0.015 0.000 0.653 32 D CB -0.933 39.875 40.800 0.012 0.000 1.052 32 D HN 0.183 nan 8.370 nan 0.000 0.424 33 V N -0.023 119.870 119.914 -0.035 0.000 2.834 33 V HA 0.578 4.699 4.120 0.000 0.000 0.301 33 V C 0.924 176.922 176.094 -0.160 0.000 1.066 33 V CA 0.579 62.811 62.300 -0.114 0.000 1.052 33 V CB 1.779 33.499 31.823 -0.171 0.000 1.021 33 V HN 0.382 nan 8.190 nan 0.000 0.480 34 T N 3.205 117.641 114.554 -0.198 0.000 2.927 34 T HA 0.691 5.041 4.350 0.000 0.000 0.286 34 T C -1.154 173.348 174.700 -0.330 0.000 1.040 34 T CA -0.555 61.468 62.100 -0.128 0.000 1.010 34 T CB 1.571 70.468 68.868 0.049 0.000 1.177 34 T HN 0.500 nan 8.240 nan 0.000 0.546 35 Y N -1.002 119.378 120.300 0.133 0.000 2.477 35 Y HA 0.675 5.225 4.550 0.000 0.000 0.347 35 Y C -0.815 175.102 175.900 0.028 0.000 0.981 35 Y CA -1.349 56.808 58.100 0.096 0.000 1.033 35 Y CB 2.005 40.527 38.460 0.104 0.000 1.245 35 Y HN 0.644 nan 8.280 nan 0.000 0.455 36 F N 1.480 121.468 119.950 0.064 0.000 2.508 36 F HA 0.738 5.265 4.527 0.000 0.000 0.325 36 F C -0.591 175.322 175.800 0.189 0.000 1.090 36 F CA -1.038 57.028 58.000 0.109 0.000 0.945 36 F CB 1.720 40.755 39.000 0.059 0.000 1.156 36 F HN 0.070 nan 8.300 nan 0.000 0.463 37 V N 2.314 122.423 119.914 0.324 0.000 2.823 37 V HA 0.920 5.040 4.120 0.000 0.000 0.312 37 V C -0.568 175.698 176.094 0.286 0.000 1.072 37 V CA -0.703 61.754 62.300 0.261 0.000 0.937 37 V CB 1.693 33.631 31.823 0.191 0.000 1.013 37 V HN 0.911 nan 8.190 nan 0.000 0.430 38 A N 3.245 126.182 122.820 0.196 0.000 2.569 38 A HA 1.028 5.349 4.320 0.000 0.000 0.290 38 A C -1.688 176.164 177.584 0.447 0.000 1.136 38 A CA -0.575 51.591 52.037 0.215 0.000 0.710 38 A CB 2.108 21.052 19.000 -0.094 0.000 1.303 38 A HN 1.333 nan 8.150 nan 0.000 0.413 39 Y N -1.506 118.987 120.300 0.322 0.000 2.588 39 Y HA 0.719 5.269 4.550 0.000 0.000 0.343 39 Y C -0.438 175.500 175.900 0.062 0.000 1.065 39 Y CA -1.129 57.145 58.100 0.290 0.000 1.038 39 Y CB 0.814 39.358 38.460 0.139 0.000 1.297 39 Y HN 0.667 nan 8.280 nan 0.000 0.467 40 Q N 2.005 121.722 119.800 -0.138 0.000 2.293 40 Q HA 0.462 4.802 4.340 0.000 0.000 0.251 40 Q C 0.086 175.971 176.000 -0.193 0.000 0.930 40 Q CA -0.411 55.107 55.803 -0.475 0.000 0.893 40 Q CB 1.502 29.957 28.738 -0.472 0.000 1.215 40 Q HN 0.947 nan 8.270 nan 0.000 0.425 41 S N 0.841 116.382 115.700 -0.265 0.000 2.566 41 S HA 0.281 4.751 4.470 0.000 0.000 0.277 41 S C 0.363 174.917 174.600 -0.078 0.000 1.150 41 S CA -0.865 57.261 58.200 -0.124 0.000 1.032 41 S CB 1.013 64.133 63.200 -0.133 0.000 1.157 41 S HN 0.547 nan 8.310 nan 0.000 0.507 42 S N 1.904 117.576 115.700 -0.046 0.000 2.563 42 S HA 0.191 4.661 4.470 0.000 0.000 0.284 42 S C -1.350 173.232 174.600 -0.030 0.000 1.331 42 S CA -1.161 57.028 58.200 -0.018 0.000 1.047 42 S CB 0.212 63.406 63.200 -0.011 0.000 0.859 42 S HN 0.593 nan 8.310 nan 0.000 0.514 43 P HA -0.053 nan 4.420 nan 0.000 0.220 43 P C 1.119 178.404 177.300 -0.025 0.000 1.148 43 P CA 1.255 64.343 63.100 -0.020 0.000 0.803 43 P CB -0.503 31.192 31.700 -0.009 0.000 0.782 44 T N -3.925 110.618 114.554 -0.019 0.000 3.129 44 T HA 0.115 4.465 4.350 0.000 0.000 0.251 44 T C 1.096 175.780 174.700 -0.027 0.000 1.117 44 T CA -0.092 61.996 62.100 -0.020 0.000 1.034 44 T CB -0.232 68.627 68.868 -0.015 0.000 0.968 44 T HN 0.049 nan 8.240 nan 0.000 0.526 45 R N 0.505 120.983 120.500 -0.037 0.000 2.734 45 R HA 0.358 4.698 4.340 0.000 0.000 0.242 45 R C -0.791 175.468 176.300 -0.069 0.000 1.617 45 R CA -0.485 55.588 56.100 -0.044 0.000 1.572 45 R CB 0.503 30.781 30.300 -0.036 0.000 1.477 45 R HN 0.151 nan 8.270 nan 0.000 0.707 46 R N 1.552 122.002 120.500 -0.083 0.000 2.457 46 R HA 0.454 4.795 4.340 0.000 0.000 0.284 46 R C -0.846 175.362 176.300 -0.154 0.000 1.024 46 R CA -0.324 55.692 56.100 -0.140 0.000 1.025 46 R CB 0.818 31.028 30.300 -0.151 0.000 1.063 46 R HN 0.576 nan 8.270 nan 0.000 0.493 47 R N 1.903 122.262 120.500 -0.235 0.000 3.329 47 R HA 0.085 4.425 4.340 0.000 0.000 0.251 47 R C -2.126 174.006 176.300 -0.279 0.000 1.023 47 R CA -0.830 55.156 56.100 -0.190 0.000 1.009 47 R CB 0.071 30.315 30.300 -0.094 0.000 1.250 47 R HN 0.444 nan 8.270 nan 0.000 0.518 48 W N 2.922 124.099 121.300 -0.205 0.000 2.238 48 W HA 0.472 5.132 4.660 0.000 0.000 0.321 48 W C 0.407 176.728 176.519 -0.331 0.000 1.293 48 W CA -0.157 57.010 57.345 -0.296 0.000 1.204 48 W CB 1.057 30.323 29.460 -0.323 0.000 1.167 48 W HN 0.324 nan 8.180 nan 0.000 0.553 49 R N 1.864 122.202 120.500 -0.271 0.000 2.750 49 R HA 0.288 4.629 4.340 0.000 0.000 0.281 49 R C -0.436 175.788 176.300 -0.126 0.000 0.972 49 R CA -1.203 54.717 56.100 -0.301 0.000 0.912 49 R CB 2.051 31.983 30.300 -0.613 0.000 1.187 49 R HN 0.563 nan 8.270 nan 0.000 0.464 50 E N 1.208 121.452 120.200 0.072 0.000 2.319 50 E HA 0.253 4.604 4.350 0.000 0.000 0.268 50 E C -0.886 175.894 176.600 0.300 0.000 1.050 50 E CA -0.756 55.771 56.400 0.211 0.000 0.878 50 E CB 1.272 31.120 29.700 0.247 0.000 1.066 50 E HN 0.145 nan 8.360 nan 0.000 0.406 51 V N 4.452 124.548 119.914 0.305 0.000 2.353 51 V HA 0.004 4.124 4.120 0.000 0.000 0.264 51 V C 1.176 177.363 176.094 0.154 0.000 1.049 51 V CA -0.433 62.012 62.300 0.243 0.000 0.896 51 V CB 0.631 32.573 31.823 0.198 0.000 1.025 51 V HN 0.796 nan 8.190 nan 0.000 0.475 52 E N 3.415 123.694 120.200 0.131 0.000 2.065 52 E HA -0.269 4.081 4.350 0.000 0.000 0.201 52 E C 1.755 178.386 176.600 0.053 0.000 1.016 52 E CA 1.926 58.381 56.400 0.092 0.000 0.818 52 E CB 0.169 29.916 29.700 0.078 0.000 0.749 52 E HN 0.828 nan 8.360 nan 0.000 0.453 53 E N -0.654 119.576 120.200 0.050 0.000 2.409 53 E HA -0.084 4.266 4.350 0.000 0.000 0.198 53 E C 1.679 178.297 176.600 0.030 0.000 1.024 53 E CA 0.483 56.904 56.400 0.036 0.000 0.861 53 E CB -0.025 29.699 29.700 0.041 0.000 0.788 53 E HN 0.176 nan 8.360 nan 0.000 0.521 54 c N 0.647 119.268 118.600 0.036 0.000 2.926 54 c HA 0.383 4.954 4.570 0.000 0.000 0.272 54 c C 1.173 175.190 174.090 -0.122 0.000 1.249 54 c CA -0.716 55.638 56.329 0.041 0.000 1.691 54 c CB -0.743 41.854 42.510 0.145 0.000 1.983 54 c HN 0.339 nan 8.230 nan 0.000 0.615 55 A N 0.602 123.284 122.820 -0.229 0.000 2.548 55 A HA 0.417 4.737 4.320 0.000 0.000 0.247 55 A C 1.442 178.495 177.584 -0.886 0.000 1.067 55 A CA 1.054 52.660 52.037 -0.718 0.000 0.757 55 A CB -0.585 18.253 19.000 -0.270 0.000 0.996 55 A HN 1.463 nan 8.150 nan 0.000 0.504 56 G N 2.402 110.179 108.800 -1.705 0.000 2.233 56 G HA2 -0.236 3.725 3.960 0.000 0.000 0.270 56 G HA3 -0.236 3.725 3.960 0.000 0.000 0.270 56 G C 0.615 175.431 174.900 -0.140 0.000 1.011 56 G CA 1.021 45.795 45.100 -0.543 0.000 0.762 56 G HN 1.543 nan 8.290 nan 0.000 0.511 57 T N -1.126 113.383 114.554 -0.075 0.000 2.856 57 T HA 0.391 4.741 4.350 0.000 0.000 0.306 57 T C 1.507 176.358 174.700 0.251 0.000 1.062 57 T CA 0.715 62.878 62.100 0.104 0.000 1.083 57 T CB 0.472 69.443 68.868 0.171 0.000 0.984 57 T HN 0.297 nan 8.240 nan 0.000 0.542 58 K N 1.272 121.801 120.400 0.215 0.000 2.358 58 K HA 0.168 4.488 4.320 0.000 0.000 0.200 58 K C 0.512 177.262 176.600 0.251 0.000 1.030 58 K CA -0.288 56.160 56.287 0.268 0.000 1.097 58 K CB 0.449 33.036 32.500 0.145 0.000 0.862 58 K HN 0.547 nan 8.250 nan 0.000 0.534 59 E N 0.865 121.158 120.200 0.155 0.000 2.410 59 E HA 0.031 4.381 4.350 0.000 0.000 0.255 59 E C 0.744 177.211 176.600 -0.223 0.000 1.194 59 E CA 0.306 56.697 56.400 -0.016 0.000 0.955 59 E CB 0.722 30.395 29.700 -0.045 0.000 0.988 59 E HN 0.100 nan 8.360 nan 0.000 0.461 60 L N 1.191 122.082 121.223 -0.553 0.000 2.910 60 L HA 0.178 4.518 4.340 0.000 0.000 0.252 60 L C -0.060 175.817 176.870 -1.655 0.000 1.195 60 L CA -0.109 53.946 54.840 -1.309 0.000 1.003 60 L CB -0.233 41.317 42.059 -0.848 0.000 1.328 60 L HN 0.267 nan 8.230 nan 0.000 0.540 61 L N -3.574 117.041 121.223 -1.014 0.000 2.397 61 L HA 0.838 5.178 4.340 0.000 0.000 0.251 61 L C -1.054 175.734 176.870 -0.136 0.000 1.064 61 L CA -0.923 53.537 54.840 -0.634 0.000 0.859 61 L CB 1.966 43.832 42.059 -0.321 0.000 1.468 61 L HN -0.151 nan 8.230 nan 0.000 0.411 62 c N 0.336 119.024 118.600 0.148 0.000 2.871 62 c HA 0.696 5.266 4.570 0.000 0.000 0.378 62 c C -0.150 174.117 174.090 0.294 0.000 1.052 62 c CA -0.099 56.392 56.329 0.271 0.000 1.250 62 c CB 1.050 43.806 42.510 0.410 0.000 1.689 62 c HN 1.113 nan 8.230 nan 0.000 0.506 63 S N 5.933 121.774 115.700 0.234 0.000 2.549 63 S HA 0.523 4.993 4.470 0.000 0.000 0.279 63 S C 0.341 174.922 174.600 -0.033 0.000 1.321 63 S CA -0.058 58.190 58.200 0.081 0.000 1.054 63 S CB 0.293 63.530 63.200 0.061 0.000 0.899 63 S HN 0.749 nan 8.310 nan 0.000 0.497 64 M N 4.554 124.068 119.600 -0.143 0.000 3.004 64 M HA 0.315 4.796 4.480 0.000 0.000 0.365 64 M C -0.701 175.478 176.300 -0.201 0.000 1.317 64 M CA -0.224 55.007 55.300 -0.114 0.000 0.821 64 M CB -0.037 32.608 32.600 0.075 0.000 1.387 64 M HN 0.607 nan 8.290 nan 0.000 0.501 65 M N -0.136 119.318 119.600 -0.244 0.000 2.456 65 M HA 0.419 4.899 4.480 0.000 0.000 0.324 65 M C 0.128 176.281 176.300 -0.244 0.000 1.124 65 M CA 0.478 55.631 55.300 -0.245 0.000 0.959 65 M CB 1.318 33.783 32.600 -0.224 0.000 1.692 65 M HN 0.417 nan 8.290 nan 0.000 0.444 66 c N 3.554 121.995 118.600 -0.266 0.000 4.350 66 c HA -0.166 4.404 4.570 0.000 0.000 0.302 66 c C 0.139 174.097 174.090 -0.220 0.000 1.390 66 c CA -0.087 56.111 56.329 -0.219 0.000 2.016 66 c CB -3.547 38.869 42.510 -0.156 0.000 1.271 66 c HN 0.764 nan 8.230 nan 0.000 0.760 67 L N 0.145 121.174 121.223 -0.324 0.000 2.421 67 L HA 0.318 4.658 4.340 0.000 0.000 0.263 67 L C 0.834 177.594 176.870 -0.185 0.000 1.122 67 L CA -0.168 54.453 54.840 -0.365 0.000 0.804 67 L CB 0.423 41.940 42.059 -0.903 0.000 1.150 67 L HN 0.233 nan 8.230 nan 0.000 0.457 68 K N 2.177 122.561 120.400 -0.028 0.000 2.448 68 K HA 0.029 4.350 4.320 0.000 0.000 0.278 68 K C 0.130 176.798 176.600 0.113 0.000 1.009 68 K CA -0.173 56.142 56.287 0.046 0.000 0.995 68 K CB 0.263 32.812 32.500 0.081 0.000 0.917 68 K HN 0.412 nan 8.250 nan 0.000 0.481 69 K N 0.063 120.489 120.400 0.043 0.000 3.407 69 K HA -0.255 4.065 4.320 0.000 0.000 0.312 69 K C -0.073 176.553 176.600 0.043 0.000 1.302 69 K CA 0.971 57.282 56.287 0.041 0.000 0.931 69 K CB -1.652 30.872 32.500 0.041 0.000 1.257 69 K HN 0.806 nan 8.250 nan 0.000 0.454 70 Q N 1.202 120.997 119.800 -0.008 0.000 2.352 70 Q HA 0.107 4.447 4.340 0.000 0.000 0.260 70 Q C -0.541 175.377 176.000 -0.137 0.000 0.976 70 Q CA 0.170 55.886 55.803 -0.145 0.000 0.881 70 Q CB 0.740 29.259 28.738 -0.364 0.000 1.235 70 Q HN 0.096 nan 8.270 nan 0.000 0.419 71 D N 4.097 124.414 120.400 -0.138 0.000 2.446 71 D HA 0.155 4.795 4.640 0.000 0.000 0.251 71 D C 0.139 176.419 176.300 -0.035 0.000 1.137 71 D CA -0.246 53.744 54.000 -0.017 0.000 0.890 71 D CB 0.598 41.426 40.800 0.046 0.000 1.071 71 D HN 0.650 nan 8.370 nan 0.000 0.528 72 L N 2.772 123.898 121.223 -0.162 0.000 2.552 72 L HA -0.025 4.315 4.340 0.000 0.000 0.227 72 L C 0.807 177.536 176.870 -0.234 0.000 1.146 72 L CA 0.441 55.117 54.840 -0.273 0.000 0.858 72 L CB -0.224 41.429 42.059 -0.677 0.000 0.969 72 L HN 0.478 nan 8.230 nan 0.000 0.451 73 Y N -1.017 119.288 120.300 0.007 0.000 2.490 73 Y HA 0.136 4.686 4.550 0.000 0.000 0.281 73 Y C 0.822 176.778 175.900 0.093 0.000 1.174 73 Y CA -0.109 58.018 58.100 0.045 0.000 1.295 73 Y CB -0.107 38.368 38.460 0.025 0.000 1.062 73 Y HN 0.170 nan 8.280 nan 0.000 0.522 74 N N -0.263 118.564 118.700 0.212 0.000 2.525 74 N HA 0.206 4.946 4.740 0.000 0.000 0.270 74 N C -0.903 174.724 175.510 0.195 0.000 1.321 74 N CA -0.914 52.237 53.050 0.168 0.000 0.797 74 N CB 1.643 40.201 38.487 0.119 0.000 1.529 74 N HN -0.035 nan 8.380 nan 0.000 0.491 75 K N 0.581 121.038 120.400 0.095 0.000 2.518 75 K HA 0.157 4.478 4.320 0.000 0.000 0.276 75 K C -0.436 176.330 176.600 0.277 0.000 0.974 75 K CA 0.653 56.979 56.287 0.065 0.000 0.986 75 K CB 0.127 32.424 32.500 -0.338 0.000 0.901 75 K HN 0.469 nan 8.250 nan 0.000 0.497 76 F N -1.653 118.440 119.950 0.239 0.000 2.713 76 F HA 0.546 5.074 4.527 0.000 0.000 0.311 76 F C -1.178 174.770 175.800 0.246 0.000 1.141 76 F CA -1.377 56.766 58.000 0.240 0.000 0.939 76 F CB 1.290 40.358 39.000 0.113 0.000 1.325 76 F HN 0.156 nan 8.300 nan 0.000 0.453 77 K N 0.653 121.154 120.400 0.169 0.000 2.281 77 K HA 0.761 5.082 4.320 0.000 0.000 0.242 77 K C -0.294 176.517 176.600 0.351 0.000 0.971 77 K CA -1.011 55.304 56.287 0.046 0.000 0.834 77 K CB 2.239 34.719 32.500 -0.034 0.000 1.181 77 K HN 1.000 nan 8.250 nan 0.000 0.435 78 G N 0.556 109.550 108.800 0.322 0.000 2.552 78 G HA2 0.683 4.643 3.960 0.000 0.000 0.324 78 G HA3 0.683 4.643 3.960 0.000 0.000 0.324 78 G C -1.206 173.887 174.900 0.322 0.000 1.217 78 G CA -0.746 44.612 45.100 0.431 0.000 0.989 78 G HN 0.651 nan 8.290 nan 0.000 0.490 79 R N -2.356 118.239 120.500 0.158 0.000 2.626 79 R HA 0.763 5.103 4.340 0.000 0.000 0.274 79 R C -1.381 174.949 176.300 0.050 0.000 1.031 79 R CA -0.975 55.074 56.100 -0.084 0.000 0.898 79 R CB 1.470 31.348 30.300 -0.704 0.000 1.222 79 R HN 0.908 nan 8.270 nan 0.000 0.455 80 V N 1.531 121.504 119.914 0.099 0.000 2.789 80 V HA 0.827 4.947 4.120 0.000 0.000 0.311 80 V C -0.546 175.585 176.094 0.062 0.000 1.073 80 V CA -1.371 60.917 62.300 -0.020 0.000 0.921 80 V CB 2.008 33.409 31.823 -0.703 0.000 1.009 80 V HN 0.930 nan 8.190 nan 0.000 0.426 81 R N 2.220 122.667 120.500 -0.089 0.000 2.795 81 R HA 0.821 5.161 4.340 0.000 0.000 0.275 81 R C -0.408 175.798 176.300 -0.157 0.000 0.981 81 R CA 0.044 55.964 56.100 -0.299 0.000 0.917 81 R CB 1.799 31.565 30.300 -0.891 0.000 1.202 81 R HN 0.809 nan 8.270 nan 0.000 0.469 82 T N -0.568 113.889 114.554 -0.162 0.000 2.889 82 T HA 0.500 4.851 4.350 0.000 0.000 0.291 82 T C 0.356 174.900 174.700 -0.260 0.000 0.995 82 T CA -0.562 61.389 62.100 -0.248 0.000 1.092 82 T CB 1.291 70.054 68.868 -0.176 0.000 0.954 82 T HN 0.668 nan 8.240 nan 0.000 0.506 83 V N -0.187 119.570 119.914 -0.262 0.000 2.808 83 V HA 0.912 5.032 4.120 0.000 0.000 0.308 83 V C -0.345 175.665 176.094 -0.140 0.000 1.099 83 V CA -0.650 61.538 62.300 -0.185 0.000 0.920 83 V CB 1.405 33.130 31.823 -0.164 0.000 1.014 83 V HN 1.347 nan 8.190 nan 0.000 0.425 84 S N 2.650 118.278 115.700 -0.119 0.000 2.811 84 S HA 0.803 5.273 4.470 0.000 0.000 0.311 84 S C -2.240 172.316 174.600 -0.072 0.000 1.152 84 S CA -1.197 56.954 58.200 -0.080 0.000 0.864 84 S CB 1.617 64.771 63.200 -0.076 0.000 1.226 84 S HN 0.528 nan 8.310 nan 0.000 0.541 85 P HA 0.003 nan 4.420 nan 0.000 0.217 85 P C 1.256 178.522 177.300 -0.058 0.000 1.150 85 P CA 1.379 64.450 63.100 -0.048 0.000 0.832 85 P CB -0.199 31.482 31.700 -0.031 0.000 0.787 86 S N -2.902 112.764 115.700 -0.056 0.000 2.603 86 S HA 0.273 4.743 4.470 0.000 0.000 0.220 86 S C 0.633 175.193 174.600 -0.067 0.000 0.967 86 S CA 0.001 58.169 58.200 -0.054 0.000 0.920 86 S CB -0.521 62.653 63.200 -0.044 0.000 0.773 86 S HN 0.116 nan 8.310 nan 0.000 0.529 87 S N -0.224 115.423 115.700 -0.088 0.000 2.686 87 S HA 0.426 4.897 4.470 0.000 0.000 0.273 87 S C -2.321 172.191 174.600 -0.146 0.000 1.060 87 S CA -0.922 57.214 58.200 -0.106 0.000 0.845 87 S CB 0.870 64.014 63.200 -0.093 0.000 1.086 87 S HN 0.342 nan 8.310 nan 0.000 0.461 88 K N 1.753 122.049 120.400 -0.174 0.000 2.397 88 K HA 0.573 4.893 4.320 0.000 0.000 0.253 88 K C -0.260 176.198 176.600 -0.237 0.000 0.932 88 K CA -0.647 55.494 56.287 -0.242 0.000 0.795 88 K CB 1.875 34.195 32.500 -0.299 0.000 1.159 88 K HN 0.706 nan 8.250 nan 0.000 0.424 89 S N 2.398 117.942 115.700 -0.259 0.000 2.655 89 S HA 0.485 4.955 4.470 0.000 0.000 0.265 89 S C -2.339 172.084 174.600 -0.295 0.000 1.240 89 S CA -1.036 57.032 58.200 -0.221 0.000 0.986 89 S CB 0.614 63.711 63.200 -0.172 0.000 0.985 89 S HN 0.228 nan 8.310 nan 0.000 0.562 90 P HA 0.266 nan 4.420 nan 0.000 0.274 90 P C -0.980 176.190 177.300 -0.216 0.000 1.256 90 P CA -0.634 62.346 63.100 -0.199 0.000 0.795 90 P CB 0.228 31.878 31.700 -0.082 0.000 1.038 91 W N -0.139 121.075 121.300 -0.143 0.000 2.218 91 W HA 0.357 5.018 4.660 0.000 0.000 0.326 91 W C -0.473 175.953 176.519 -0.155 0.000 1.276 91 W CA -0.238 56.994 57.345 -0.189 0.000 1.210 91 W CB 0.592 29.878 29.460 -0.289 0.000 1.143 91 W HN -0.032 nan 8.180 nan 0.000 0.563 92 V N 3.830 123.830 119.914 0.144 0.000 2.409 92 V HA 0.189 4.309 4.120 0.000 0.000 0.291 92 V C -0.006 176.109 176.094 0.035 0.000 1.020 92 V CA -1.151 61.187 62.300 0.063 0.000 0.848 92 V CB 1.016 32.862 31.823 0.038 0.000 0.990 92 V HN 0.489 nan 8.190 nan 0.000 0.430 93 E N 2.236 122.442 120.200 0.009 0.000 2.349 93 E HA 0.436 4.786 4.350 0.000 0.000 0.265 93 E C 0.132 176.755 176.600 0.038 0.000 1.064 93 E CA -0.296 56.114 56.400 0.017 0.000 0.886 93 E CB 1.352 31.070 29.700 0.030 0.000 1.036 93 E HN 0.796 nan 8.360 nan 0.000 0.413 94 S N 1.529 117.262 115.700 0.054 0.000 2.681 94 S HA 0.211 4.681 4.470 0.000 0.000 0.270 94 S C 0.240 174.818 174.600 -0.037 0.000 1.209 94 S CA -1.060 57.159 58.200 0.032 0.000 0.988 94 S CB 0.915 64.144 63.200 0.050 0.000 1.006 94 S HN 0.314 nan 8.310 nan 0.000 0.558 95 E N 0.138 120.320 120.200 -0.031 0.000 2.425 95 E HA 0.117 4.467 4.350 0.000 0.000 0.258 95 E C -0.600 175.942 176.600 -0.096 0.000 1.151 95 E CA 0.144 56.508 56.400 -0.060 0.000 0.958 95 E CB 0.004 29.707 29.700 0.006 0.000 0.968 95 E HN 0.650 nan 8.360 nan 0.000 0.451 96 Y N 0.408 120.685 120.300 -0.037 0.000 2.702 96 Y HA 0.048 4.598 4.550 0.000 0.000 0.336 96 Y C 0.684 176.495 175.900 -0.148 0.000 1.235 96 Y CA 0.435 58.476 58.100 -0.098 0.000 1.492 96 Y CB 0.204 38.632 38.460 -0.054 0.000 1.308 96 Y HN 0.302 nan 8.280 nan 0.000 0.589 97 L N 3.670 124.825 121.223 -0.112 0.000 2.362 97 L HA 0.451 4.791 4.340 0.000 0.000 0.275 97 L C -1.187 175.638 176.870 -0.076 0.000 0.998 97 L CA -0.680 54.079 54.840 -0.135 0.000 0.820 97 L CB 1.434 43.359 42.059 -0.223 0.000 1.270 97 L HN 0.522 nan 8.230 nan 0.000 0.415 98 D N 2.815 123.248 120.400 0.055 0.000 2.477 98 D HA 0.069 4.709 4.640 0.000 0.000 0.239 98 D C 0.530 176.951 176.300 0.202 0.000 1.102 98 D CA -0.212 53.882 54.000 0.156 0.000 0.901 98 D CB 0.680 41.582 40.800 0.170 0.000 1.026 98 D HN 0.564 nan 8.370 nan 0.000 0.515 99 Y N 3.446 123.784 120.300 0.063 0.000 2.069 99 Y HA -0.275 4.275 4.550 0.000 0.000 0.278 99 Y C 1.748 177.580 175.900 -0.113 0.000 1.175 99 Y CA 1.859 59.950 58.100 -0.016 0.000 1.134 99 Y CB -0.046 38.380 38.460 -0.057 0.000 0.965 99 Y HN 0.444 nan 8.280 nan 0.000 0.498 100 L N -1.510 119.657 121.223 -0.093 0.000 2.187 100 L HA -0.232 4.108 4.340 0.000 0.000 0.213 100 L C 1.690 178.177 176.870 -0.638 0.000 1.100 100 L CA 1.291 55.786 54.840 -0.575 0.000 0.765 100 L CB -0.486 40.919 42.059 -1.091 0.000 0.904 100 L HN 0.218 nan 8.230 nan 0.000 0.437 101 F N -1.114 118.764 119.950 -0.120 0.000 2.731 101 F HA 0.065 4.592 4.527 0.000 0.000 0.298 101 F C 1.862 177.654 175.800 -0.013 0.000 1.106 101 F CA 0.218 58.221 58.000 0.005 0.000 1.329 101 F CB 0.340 39.375 39.000 0.059 0.000 1.100 101 F HN -0.006 nan 8.300 nan 0.000 0.592 102 E N -0.601 119.633 120.200 0.057 0.000 2.601 102 E HA 0.113 4.463 4.350 0.000 0.000 0.219 102 E C 0.172 176.693 176.600 -0.133 0.000 0.964 102 E CA -0.050 56.351 56.400 0.001 0.000 1.050 102 E CB 1.078 30.794 29.700 0.026 0.000 1.068 102 E HN 0.013 nan 8.360 nan 0.000 0.496 103 V N 2.364 122.068 119.914 -0.349 0.000 2.763 103 V HA -0.041 4.080 4.120 0.000 0.000 0.306 103 V C -0.163 175.761 176.094 -0.283 0.000 1.059 103 V CA 0.404 62.387 62.300 -0.529 0.000 1.138 103 V CB 0.861 32.002 31.823 -1.136 0.000 0.940 103 V HN 0.062 nan 8.190 nan 0.000 0.489 104 E N 8.207 128.248 120.200 -0.266 0.000 2.133 104 E HA 0.439 4.789 4.350 0.000 0.000 0.274 104 E C -2.518 173.782 176.600 -0.499 0.000 0.930 104 E CA -2.005 54.248 56.400 -0.245 0.000 0.770 104 E CB 1.665 31.276 29.700 -0.148 0.000 1.104 104 E HN 0.603 nan 8.360 nan 0.000 0.403 105 P HA 0.201 nan 4.420 nan 0.000 0.277 105 P C -0.773 176.044 177.300 -0.805 0.000 1.240 105 P CA -0.389 62.000 63.100 -1.186 0.000 0.798 105 P CB 1.087 32.499 31.700 -0.480 0.000 0.979 106 A N 3.914 126.178 122.820 -0.927 0.000 2.264 106 A HA 0.672 4.993 4.320 0.000 0.000 0.304 106 A C -2.335 175.310 177.584 0.102 0.000 1.100 106 A CA -1.912 50.021 52.037 -0.173 0.000 0.839 106 A CB -0.816 18.219 19.000 0.059 0.000 1.121 106 A HN 0.386 nan 8.150 nan 0.000 0.496 107 P HA 0.252 nan 4.420 nan 0.000 0.272 107 P C -2.482 174.853 177.300 0.058 0.000 1.230 107 P CA -1.027 62.132 63.100 0.098 0.000 0.788 107 P CB -0.068 31.667 31.700 0.058 0.000 0.949 108 P HA 0.067 nan 4.420 nan 0.000 0.274 108 P C -0.859 176.229 177.300 -0.354 0.000 1.256 108 P CA -0.016 62.640 63.100 -0.740 0.000 0.795 108 P CB 0.574 31.669 31.700 -1.008 0.000 1.038 109 V N 2.154 121.846 119.914 -0.370 0.000 2.370 109 V HA 0.196 4.316 4.120 0.000 0.000 0.279 109 V C 0.661 176.634 176.094 -0.202 0.000 1.029 109 V CA -0.596 61.592 62.300 -0.186 0.000 0.870 109 V CB 0.688 32.435 31.823 -0.126 0.000 0.984 109 V HN 0.352 nan 8.190 nan 0.000 0.451 110 L N 5.582 126.737 121.223 -0.114 0.000 2.331 110 L HA 0.392 4.732 4.340 0.000 0.000 0.278 110 L C -0.224 176.603 176.870 -0.071 0.000 1.106 110 L CA -0.297 54.489 54.840 -0.090 0.000 0.824 110 L CB 1.378 43.434 42.059 -0.006 0.000 1.142 110 L HN 0.352 nan 8.230 nan 0.000 0.443 111 V N 5.584 125.450 119.914 -0.080 0.000 2.394 111 V HA 0.331 4.451 4.120 0.000 0.000 0.282 111 V C 0.223 176.270 176.094 -0.078 0.000 1.031 111 V CA -0.428 61.831 62.300 -0.069 0.000 0.881 111 V CB 1.612 33.397 31.823 -0.063 0.000 0.982 111 V HN 0.494 nan 8.190 nan 0.000 0.451 112 L N 5.785 126.949 121.223 -0.097 0.000 2.282 112 L HA 0.667 5.007 4.340 0.000 0.000 0.288 112 L C 0.324 177.104 176.870 -0.151 0.000 1.033 112 L CA -0.183 54.566 54.840 -0.152 0.000 0.807 112 L CB 1.816 43.748 42.059 -0.212 0.000 1.209 112 L HN 0.790 nan 8.230 nan 0.000 0.423 113 T N 0.030 114.490 114.554 -0.156 0.000 2.916 113 T HA 0.553 4.904 4.350 0.000 0.000 0.292 113 T C -0.790 173.809 174.700 -0.168 0.000 1.055 113 T CA -0.847 61.169 62.100 -0.140 0.000 1.009 113 T CB 2.697 71.506 68.868 -0.097 0.000 1.118 113 T HN 0.563 nan 8.240 nan 0.000 0.497 114 Q N 0.193 119.907 119.800 -0.145 0.000 2.359 114 Q HA 0.592 4.932 4.340 0.000 0.000 0.274 114 Q C -1.741 174.201 176.000 -0.097 0.000 1.074 114 Q CA -0.724 54.993 55.803 -0.143 0.000 0.810 114 Q CB 2.318 30.957 28.738 -0.166 0.000 1.342 114 Q HN 0.890 nan 8.270 nan 0.000 0.427 115 T N 2.915 117.418 114.554 -0.085 0.000 3.050 115 T HA 0.264 4.614 4.350 0.000 0.000 0.310 115 T C -0.719 173.950 174.700 -0.052 0.000 0.978 115 T CA -0.459 61.605 62.100 -0.060 0.000 1.013 115 T CB 1.310 70.146 68.868 -0.053 0.000 1.000 115 T HN 0.869 nan 8.240 nan 0.000 0.447 116 E N 1.589 121.764 120.200 -0.041 0.000 3.213 116 E HA -0.272 4.078 4.350 0.000 0.000 0.374 116 E C 0.881 177.461 176.600 -0.034 0.000 1.500 116 E CA 1.345 57.727 56.400 -0.030 0.000 1.497 116 E CB -0.639 29.046 29.700 -0.024 0.000 1.692 116 E HN 0.699 nan 8.360 nan 0.000 0.494 117 E N 1.903 122.086 120.200 -0.029 0.000 2.476 117 E HA 0.087 4.437 4.350 0.000 0.000 0.196 117 E C 0.053 176.627 176.600 -0.044 0.000 1.029 117 E CA 0.284 56.668 56.400 -0.026 0.000 0.896 117 E CB 0.406 30.103 29.700 -0.007 0.000 1.012 117 E HN 0.339 nan 8.360 nan 0.000 0.475 118 I N 2.385 122.919 120.570 -0.061 0.000 2.339 118 I HA 0.278 4.448 4.170 0.000 0.000 0.290 118 I C -0.358 175.683 176.117 -0.126 0.000 0.994 118 I CA -1.146 60.103 61.300 -0.084 0.000 1.191 118 I CB 1.263 39.222 38.000 -0.069 0.000 1.343 118 I HN 0.072 nan 8.210 nan 0.000 0.458 119 L N 8.039 129.155 121.223 -0.179 0.000 2.272 119 L HA 0.464 4.805 4.340 0.000 0.000 0.289 119 L C 0.162 176.878 176.870 -0.258 0.000 1.032 119 L CA 0.120 54.813 54.840 -0.246 0.000 0.810 119 L CB 1.310 43.169 42.059 -0.332 0.000 1.205 119 L HN 0.654 nan 8.230 nan 0.000 0.422 120 S N 3.999 119.571 115.700 -0.214 0.000 2.472 120 S HA 0.931 5.401 4.470 0.000 0.000 0.303 120 S C -0.399 174.099 174.600 -0.170 0.000 1.099 120 S CA -0.355 57.736 58.200 -0.182 0.000 1.077 120 S CB 1.727 64.856 63.200 -0.119 0.000 1.031 120 S HN 1.042 nan 8.310 nan 0.000 0.487 121 A N 2.596 125.330 122.820 -0.143 0.000 2.311 121 A HA 0.703 5.023 4.320 0.000 0.000 0.306 121 A C -0.598 177.006 177.584 0.033 0.000 1.189 121 A CA -0.736 51.254 52.037 -0.078 0.000 0.791 121 A CB 0.523 19.473 19.000 -0.083 0.000 1.172 121 A HN 0.797 nan 8.150 nan 0.000 0.481 122 N N 1.634 120.341 118.700 0.012 0.000 2.372 122 N HA 0.607 5.347 4.740 0.000 0.000 0.285 122 N C -0.271 175.177 175.510 -0.104 0.000 1.008 122 N CA -0.053 53.020 53.050 0.037 0.000 0.880 122 N CB 1.764 40.254 38.487 0.004 0.000 1.239 122 N HN 0.766 nan 8.380 nan 0.000 0.484 123 A N 2.264 124.886 122.820 -0.331 0.000 2.440 123 A HA 0.533 4.853 4.320 0.000 0.000 0.251 123 A C 0.311 177.668 177.584 -0.378 0.000 1.089 123 A CA -0.009 51.607 52.037 -0.700 0.000 0.779 123 A CB -0.208 17.817 19.000 -1.626 0.000 1.022 123 A HN 0.744 nan 8.150 nan 0.000 0.492 124 T N -0.648 113.634 114.554 -0.452 0.000 2.906 124 T HA 0.741 5.092 4.350 0.000 0.000 0.295 124 T C -0.996 173.404 174.700 -0.499 0.000 1.075 124 T CA -0.569 61.372 62.100 -0.266 0.000 1.005 124 T CB 1.077 69.882 68.868 -0.106 0.000 1.136 124 T HN 0.480 nan 8.240 nan 0.000 0.498 125 Y N -0.245 119.965 120.300 -0.150 0.000 2.524 125 Y HA 0.490 5.040 4.550 0.000 0.000 0.347 125 Y C -0.185 175.654 175.900 -0.102 0.000 1.005 125 Y CA -1.074 56.925 58.100 -0.169 0.000 1.025 125 Y CB 2.553 40.798 38.460 -0.359 0.000 1.275 125 Y HN 0.621 nan 8.280 nan 0.000 0.460 126 Q N 3.324 123.173 119.800 0.082 0.000 2.421 126 Q HA 0.500 4.840 4.340 0.000 0.000 0.242 126 Q C -1.263 174.742 176.000 0.008 0.000 1.024 126 Q CA -0.217 55.611 55.803 0.041 0.000 0.891 126 Q CB 0.887 29.651 28.738 0.043 0.000 1.222 126 Q HN 0.450 nan 8.270 nan 0.000 0.483 127 L N 3.986 125.170 121.223 -0.066 0.000 2.322 127 L HA 0.534 4.875 4.340 0.000 0.000 0.279 127 L C -2.031 174.779 176.870 -0.101 0.000 1.036 127 L CA -2.434 52.303 54.840 -0.173 0.000 0.807 127 L CB 0.904 42.786 42.059 -0.295 0.000 1.226 127 L HN 0.354 nan 8.230 nan 0.000 0.433 128 P HA 0.044 nan 4.420 nan 0.000 0.265 128 P C -2.113 175.124 177.300 -0.105 0.000 1.187 128 P CA -0.798 62.257 63.100 -0.076 0.000 0.766 128 P CB 0.064 31.718 31.700 -0.077 0.000 0.820 129 P HA -0.111 nan 4.420 nan 0.000 0.219 129 P C 0.791 178.032 177.300 -0.098 0.000 1.150 129 P CA 1.077 64.128 63.100 -0.081 0.000 0.814 129 P CB -0.249 31.413 31.700 -0.064 0.000 0.787 130 c N -3.421 115.103 118.600 -0.128 0.000 2.576 130 c HA 0.332 4.902 4.570 0.000 0.000 0.267 130 c C 1.380 175.346 174.090 -0.206 0.000 1.364 130 c CA -0.932 55.306 56.329 -0.151 0.000 1.723 130 c CB -2.331 40.066 42.510 -0.187 0.000 1.778 130 c HN 0.125 nan 8.230 nan 0.000 0.572 131 M N 2.589 122.063 119.600 -0.211 0.000 2.250 131 M HA 0.239 4.719 4.480 0.000 0.000 0.337 131 M C -2.029 174.139 176.300 -0.221 0.000 1.161 131 M CA -0.732 54.410 55.300 -0.264 0.000 1.088 131 M CB 0.545 33.022 32.600 -0.206 0.000 1.639 131 M HN 0.048 nan 8.290 nan 0.000 0.447 132 P HA 0.158 nan 4.420 nan 0.000 0.269 132 P C -2.564 174.702 177.300 -0.057 0.000 1.215 132 P CA -0.807 62.194 63.100 -0.165 0.000 0.780 132 P CB -0.217 31.264 31.700 -0.365 0.000 0.898 133 P HA 0.122 nan 4.420 nan 0.000 0.260 133 P C -0.502 176.820 177.300 0.036 0.000 1.651 133 P CA 0.218 63.326 63.100 0.012 0.000 1.139 133 P CB -0.014 31.713 31.700 0.044 0.000 1.756 134 L N 1.974 123.180 121.223 -0.028 0.000 2.452 134 L HA 0.225 4.565 4.340 0.000 0.000 0.267 134 L C 0.778 177.709 176.870 0.101 0.000 1.188 134 L CA -0.174 54.688 54.840 0.037 0.000 0.821 134 L CB 0.067 41.991 42.059 -0.225 0.000 1.102 134 L HN 0.126 nan 8.230 nan 0.000 0.470 135 D N 2.531 123.073 120.400 0.236 0.000 2.422 135 D HA 0.348 4.988 4.640 0.000 0.000 0.227 135 D C -0.459 175.970 176.300 0.215 0.000 1.190 135 D CA 0.106 54.219 54.000 0.189 0.000 0.905 135 D CB 0.309 41.211 40.800 0.170 0.000 1.034 135 D HN 0.211 nan 8.370 nan 0.000 0.507 136 L N 2.885 124.194 121.223 0.144 0.000 2.312 136 L HA 0.449 4.789 4.340 0.000 0.000 0.281 136 L C 0.673 177.674 176.870 0.218 0.000 1.070 136 L CA -0.512 54.401 54.840 0.122 0.000 0.805 136 L CB 1.049 43.013 42.059 -0.159 0.000 1.174 136 L HN 0.081 nan 8.230 nan 0.000 0.434 137 K N 2.447 122.990 120.400 0.238 0.000 2.352 137 K HA 0.654 4.974 4.320 0.000 0.000 0.240 137 K C -1.475 175.371 176.600 0.410 0.000 1.017 137 K CA -0.749 55.719 56.287 0.303 0.000 0.851 137 K CB 2.539 35.143 32.500 0.173 0.000 1.261 137 K HN 0.473 nan 8.250 nan 0.000 0.451 138 Y N -1.987 118.416 120.300 0.171 0.000 2.562 138 Y HA 0.513 5.064 4.550 0.000 0.000 0.345 138 Y C -1.292 174.701 175.900 0.154 0.000 1.045 138 Y CA -1.084 57.112 58.100 0.160 0.000 1.028 138 Y CB 1.886 40.453 38.460 0.178 0.000 1.297 138 Y HN 0.527 nan 8.280 nan 0.000 0.463 139 E N 2.583 122.892 120.200 0.182 0.000 2.182 139 E HA 0.514 4.864 4.350 0.000 0.000 0.258 139 E C -1.756 175.038 176.600 0.323 0.000 0.879 139 E CA -0.869 55.630 56.400 0.165 0.000 0.754 139 E CB 1.856 31.677 29.700 0.202 0.000 1.162 139 E HN 0.682 nan 8.360 nan 0.000 0.419 140 V N 3.134 123.232 119.914 0.307 0.000 2.498 140 V HA 0.511 4.631 4.120 0.000 0.000 0.279 140 V C 0.261 176.694 176.094 0.565 0.000 1.048 140 V CA -0.318 62.239 62.300 0.429 0.000 0.967 140 V CB 1.131 33.117 31.823 0.270 0.000 0.988 140 V HN 0.764 nan 8.190 nan 0.000 0.473 141 A N 5.351 128.534 122.820 0.605 0.000 2.324 141 A HA 0.877 5.198 4.320 0.000 0.000 0.330 141 A C -1.129 176.925 177.584 0.783 0.000 1.165 141 A CA -0.392 51.984 52.037 0.564 0.000 0.813 141 A CB 0.989 20.134 19.000 0.240 0.000 1.197 141 A HN 0.775 nan 8.150 nan 0.000 0.484 142 F N 2.468 122.780 119.950 0.604 0.000 2.581 142 F HA 0.735 5.262 4.527 0.000 0.000 0.311 142 F C -1.444 174.667 175.800 0.519 0.000 1.113 142 F CA -1.167 57.120 58.000 0.478 0.000 0.935 142 F CB 1.331 40.635 39.000 0.507 0.000 1.232 142 F HN 0.858 nan 8.300 nan 0.000 0.445 143 W N 3.989 125.025 121.300 -0.440 0.000 3.059 143 W HA 0.582 5.242 4.660 0.000 0.000 0.329 143 W C -2.024 174.195 176.519 -0.500 0.000 1.246 143 W CA -1.286 55.787 57.345 -0.453 0.000 1.190 143 W CB 0.683 30.006 29.460 -0.229 0.000 1.423 143 W HN 0.566 nan 8.180 nan 0.000 0.571 144 K N 2.158 122.345 120.400 -0.356 0.000 2.322 144 K HA 0.068 4.388 4.320 0.000 0.000 0.283 144 K C 0.127 176.603 176.600 -0.207 0.000 1.042 144 K CA -0.429 55.557 56.287 -0.503 0.000 0.958 144 K CB 1.058 33.326 32.500 -0.387 0.000 0.984 144 K HN 0.522 nan 8.250 nan 0.000 0.473 145 E N 1.171 121.187 120.200 -0.308 0.000 2.652 145 E HA -0.138 4.213 4.350 0.000 0.000 0.255 145 E C 0.700 177.323 176.600 0.038 0.000 0.952 145 E CA 0.973 57.333 56.400 -0.066 0.000 0.947 145 E CB 0.108 29.784 29.700 -0.041 0.000 0.912 145 E HN 0.851 nan 8.360 nan 0.000 0.489 146 G N 2.478 111.356 108.800 0.130 0.000 2.176 146 G HA2 -0.307 3.654 3.960 0.000 0.000 0.253 146 G HA3 -0.307 3.654 3.960 0.000 0.000 0.253 146 G C 0.252 175.168 174.900 0.027 0.000 0.979 146 G CA 0.113 45.248 45.100 0.057 0.000 0.641 146 G HN 0.833 nan 8.290 nan 0.000 0.530 147 A N -0.019 122.836 122.820 0.059 0.000 2.332 147 A HA 0.760 5.080 4.320 0.000 0.000 0.258 147 A C 1.710 179.268 177.584 -0.043 0.000 1.087 147 A CA 0.974 53.014 52.037 0.005 0.000 0.802 147 A CB 0.471 19.479 19.000 0.013 0.000 1.042 147 A HN 1.409 nan 8.150 nan 0.000 0.489 148 G N 0.975 109.743 108.800 -0.054 0.000 2.505 148 G HA2 -0.086 3.874 3.960 0.000 0.000 0.214 148 G HA3 -0.086 3.874 3.960 0.000 0.000 0.214 148 G C 0.608 175.444 174.900 -0.106 0.000 1.237 148 G CA 0.511 45.565 45.100 -0.076 0.000 0.802 148 G HN 0.695 nan 8.290 nan 0.000 0.549 149 N N 0.578 119.228 118.700 -0.083 0.000 2.495 149 N HA 0.407 5.147 4.740 0.000 0.000 0.280 149 N C -0.350 175.109 175.510 -0.086 0.000 1.168 149 N CA -0.032 52.961 53.050 -0.094 0.000 0.978 149 N CB 1.358 39.807 38.487 -0.064 0.000 1.191 149 N HN 0.285 nan 8.380 nan 0.000 0.497 150 K N 0.094 120.430 120.400 -0.106 0.000 2.281 150 K HA 0.479 4.799 4.320 0.000 0.000 0.242 150 K C -0.549 176.058 176.600 0.012 0.000 0.971 150 K CA -0.710 55.557 56.287 -0.032 0.000 0.834 150 K CB 1.405 33.795 32.500 -0.183 0.000 1.181 150 K HN 0.308 nan 8.250 nan 0.000 0.435 151 T N 1.812 116.427 114.554 0.101 0.000 2.837 151 T HA 0.380 4.730 4.350 0.000 0.000 0.285 151 T C -0.323 174.429 174.700 0.087 0.000 0.984 151 T CA -0.622 61.501 62.100 0.038 0.000 1.049 151 T CB 0.453 69.334 68.868 0.022 0.000 0.947 151 T HN 0.240 nan 8.240 nan 0.000 0.472 152 L N 3.534 124.740 121.223 -0.028 0.000 2.305 152 L HA 0.532 4.872 4.340 0.000 0.000 0.284 152 L C -0.691 176.160 176.870 -0.032 0.000 1.013 152 L CA -0.773 54.119 54.840 0.088 0.000 0.819 152 L CB 0.922 43.039 42.059 0.096 0.000 1.227 152 L HN 0.574 nan 8.230 nan 0.000 0.417 153 F N 3.209 123.244 119.950 0.142 0.000 2.370 153 F HA 0.426 4.953 4.527 0.000 0.000 0.319 153 F C -1.592 174.235 175.800 0.047 0.000 1.129 153 F CA -1.844 56.206 58.000 0.083 0.000 1.109 153 F CB 0.305 39.341 39.000 0.061 0.000 1.262 153 F HN 0.282 nan 8.300 nan 0.000 0.534 154 P HA 0.029 nan 4.420 nan 0.000 0.267 154 P C -0.791 176.548 177.300 0.064 0.000 1.200 154 P CA -0.157 63.008 63.100 0.108 0.000 0.772 154 P CB 0.362 32.115 31.700 0.088 0.000 0.855 155 V N 3.517 123.462 119.914 0.051 0.000 2.617 155 V HA 0.046 4.166 4.120 0.000 0.000 0.304 155 V C 0.696 176.767 176.094 -0.038 0.000 1.040 155 V CA 1.042 63.352 62.300 0.016 0.000 1.149 155 V CB -0.116 31.743 31.823 0.061 0.000 0.914 155 V HN 0.610 nan 8.190 nan 0.000 0.487 156 T N 7.240 121.703 114.554 -0.151 0.000 2.900 156 T HA 0.484 4.835 4.350 0.000 0.000 0.295 156 T C -2.786 171.925 174.700 0.018 0.000 1.044 156 T CA -1.216 60.794 62.100 -0.149 0.000 0.995 156 T CB 2.190 70.831 68.868 -0.378 0.000 1.072 156 T HN 0.424 nan 8.240 nan 0.000 0.473 157 P HA 0.136 nan 4.420 nan 0.000 0.275 157 P C -0.286 177.268 177.300 0.423 0.000 1.227 157 P CA -0.419 62.824 63.100 0.238 0.000 0.781 157 P CB 0.130 31.917 31.700 0.146 0.000 0.906 158 H N 1.730 121.005 119.070 0.341 0.000 3.115 158 H HA 0.064 4.620 4.556 0.000 0.000 0.324 158 H C 1.326 176.762 175.328 0.180 0.000 1.007 158 H CA 1.276 57.492 56.048 0.279 0.000 1.385 158 H CB -0.199 29.670 29.762 0.179 0.000 1.351 158 H HN 0.812 nan 8.280 nan 0.000 0.592 159 G N 3.852 112.686 108.800 0.056 0.000 2.307 159 G HA2 -0.194 3.766 3.960 0.000 0.000 0.210 159 G HA3 -0.194 3.766 3.960 0.000 0.000 0.210 159 G C -0.212 174.721 174.900 0.056 0.000 1.005 159 G CA -0.152 44.905 45.100 -0.072 0.000 0.634 159 G HN 0.613 nan 8.290 nan 0.000 0.496 160 Q N 1.125 121.024 119.800 0.165 0.000 2.342 160 Q HA 0.561 4.901 4.340 0.000 0.000 0.267 160 Q C -2.709 173.420 176.000 0.215 0.000 1.038 160 Q CA -1.762 54.124 55.803 0.139 0.000 0.832 160 Q CB 2.807 31.608 28.738 0.105 0.000 1.323 160 Q HN 0.314 nan 8.270 nan 0.000 0.448 161 P HA 0.240 nan 4.420 nan 0.000 0.279 161 P C -0.522 176.805 177.300 0.046 0.000 1.252 161 P CA -0.519 62.653 63.100 0.120 0.000 0.811 161 P CB 0.836 32.553 31.700 0.028 0.000 1.035 162 V N 2.991 122.904 119.914 -0.001 0.000 2.439 162 V HA 0.197 4.317 4.120 0.000 0.000 0.282 162 V C 0.359 176.315 176.094 -0.232 0.000 1.039 162 V CA -0.302 61.908 62.300 -0.151 0.000 0.913 162 V CB 0.870 32.552 31.823 -0.235 0.000 0.983 162 V HN 0.452 nan 8.190 nan 0.000 0.460 163 Q N 5.136 124.800 119.800 -0.225 0.000 2.307 163 Q HA 0.611 4.951 4.340 0.000 0.000 0.262 163 Q C -0.932 174.896 176.000 -0.286 0.000 0.961 163 Q CA -0.252 55.425 55.803 -0.210 0.000 0.882 163 Q CB 2.662 31.341 28.738 -0.099 0.000 1.264 163 Q HN 0.621 nan 8.270 nan 0.000 0.446 164 I N 1.309 121.687 120.570 -0.320 0.000 2.465 164 I HA 0.271 4.442 4.170 0.000 0.000 0.291 164 I C -0.074 175.967 176.117 -0.127 0.000 1.014 164 I CA -0.707 60.416 61.300 -0.295 0.000 1.093 164 I CB 2.195 39.835 38.000 -0.600 0.000 1.267 164 I HN 0.303 nan 8.210 nan 0.000 0.431 165 T N 6.850 121.409 114.554 0.008 0.000 2.780 165 T HA 0.481 4.831 4.350 0.000 0.000 0.294 165 T C 0.059 174.789 174.700 0.050 0.000 0.949 165 T CA -0.379 61.735 62.100 0.023 0.000 1.074 165 T CB 0.467 69.368 68.868 0.055 0.000 0.910 165 T HN 0.256 nan 8.240 nan 0.000 0.501 166 L N 3.118 124.351 121.223 0.018 0.000 2.357 166 L HA 0.385 4.725 4.340 0.000 0.000 0.273 166 L C 0.440 177.344 176.870 0.057 0.000 1.080 166 L CA -1.129 53.735 54.840 0.039 0.000 0.803 166 L CB 0.688 42.743 42.059 -0.007 0.000 1.174 166 L HN 0.362 nan 8.230 nan 0.000 0.443 167 Q N 2.604 122.451 119.800 0.080 0.000 2.377 167 Q HA 0.222 4.562 4.340 0.000 0.000 0.249 167 Q C -1.712 174.324 176.000 0.060 0.000 1.005 167 Q CA -2.024 53.823 55.803 0.074 0.000 0.912 167 Q CB 1.181 29.975 28.738 0.094 0.000 1.223 167 Q HN 0.304 nan 8.270 nan 0.000 0.459 168 P HA -0.243 nan 4.420 nan 0.000 0.219 168 P C 0.547 177.876 177.300 0.049 0.000 1.158 168 P CA 2.050 65.173 63.100 0.039 0.000 0.895 168 P CB 0.318 32.036 31.700 0.031 0.000 0.792 169 A N -1.462 121.389 122.820 0.053 0.000 2.278 169 A HA 0.405 4.725 4.320 0.000 0.000 0.212 169 A C 1.474 179.101 177.584 0.072 0.000 1.213 169 A CA 0.526 52.595 52.037 0.054 0.000 0.840 169 A CB -0.740 18.287 19.000 0.044 0.000 0.866 169 A HN 0.179 nan 8.150 nan 0.000 0.489 170 A N 1.063 123.941 122.820 0.096 0.000 3.258 170 A HA 0.414 4.734 4.320 0.000 0.000 0.275 170 A C 0.957 178.654 177.584 0.188 0.000 1.452 170 A CA 0.242 52.364 52.037 0.141 0.000 1.120 170 A CB -1.123 17.989 19.000 0.187 0.000 1.107 170 A HN 0.659 nan 8.150 nan 0.000 0.651 171 S N 0.174 115.953 115.700 0.131 0.000 3.593 171 S HA 0.125 4.595 4.470 0.000 0.000 0.224 171 S C 0.017 174.708 174.600 0.151 0.000 1.333 171 S CA -0.167 58.116 58.200 0.138 0.000 1.164 171 S CB -0.597 62.658 63.200 0.091 0.000 1.281 171 S HN 0.655 nan 8.310 nan 0.000 0.457 172 E N 0.995 121.326 120.200 0.218 0.000 2.232 172 E HA 0.208 4.558 4.350 0.000 0.000 0.265 172 E C -0.426 176.258 176.600 0.139 0.000 1.001 172 E CA -0.809 55.647 56.400 0.092 0.000 0.870 172 E CB 0.847 30.493 29.700 -0.090 0.000 1.175 172 E HN 0.538 nan 8.360 nan 0.000 0.407 173 H N 1.663 120.664 119.070 -0.114 0.000 2.878 173 H HA 0.069 4.625 4.556 0.000 0.000 0.290 173 H C -0.673 174.421 175.328 -0.390 0.000 1.065 173 H CA -0.031 55.918 56.048 -0.165 0.000 1.477 173 H CB 0.173 29.844 29.762 -0.152 0.000 1.484 173 H HN 0.408 nan 8.280 nan 0.000 0.504 174 H N 2.390 121.005 119.070 -0.757 0.000 2.630 174 H HA 0.400 4.956 4.556 0.000 0.000 0.343 174 H C -0.437 174.083 175.328 -1.346 0.000 1.232 174 H CA -0.444 55.038 56.048 -0.943 0.000 1.294 174 H CB 1.323 30.695 29.762 -0.649 0.000 1.746 174 H HN 0.480 nan 8.280 nan 0.000 0.593 175 c N 1.359 119.330 118.600 -1.049 0.000 2.782 175 c HA 0.544 5.114 4.570 0.000 0.000 0.328 175 c C -0.939 172.625 174.090 -0.878 0.000 1.145 175 c CA -0.799 54.839 56.329 -1.152 0.000 1.358 175 c CB 0.311 41.773 42.510 -1.747 0.000 1.841 175 c HN 0.526 nan 8.230 nan 0.000 0.477 176 L N 2.242 123.278 121.223 -0.311 0.000 2.354 176 L HA 0.873 5.213 4.340 0.000 0.000 0.264 176 L C -0.088 176.895 176.870 0.189 0.000 1.008 176 L CA 0.002 54.888 54.840 0.075 0.000 0.819 176 L CB 2.067 44.271 42.059 0.242 0.000 1.339 176 L HN 0.688 nan 8.230 nan 0.000 0.420 177 S N 0.718 116.674 115.700 0.426 0.000 2.570 177 S HA 0.933 5.403 4.470 0.000 0.000 0.270 177 S C -1.775 173.169 174.600 0.572 0.000 1.149 177 S CA -0.201 58.292 58.200 0.488 0.000 0.837 177 S CB 1.998 65.560 63.200 0.602 0.000 1.124 177 S HN 0.802 nan 8.310 nan 0.000 0.465 178 A N 2.343 125.483 122.820 0.534 0.000 2.572 178 A HA 0.885 5.205 4.320 0.000 0.000 0.295 178 A C -0.897 176.771 177.584 0.140 0.000 1.072 178 A CA -0.940 51.369 52.037 0.452 0.000 0.691 178 A CB 1.419 20.641 19.000 0.371 0.000 1.291 178 A HN 0.969 nan 8.150 nan 0.000 0.404 179 R N 0.091 120.447 120.500 -0.240 0.000 2.854 179 R HA 0.817 5.157 4.340 0.000 0.000 0.271 179 R C -1.014 175.299 176.300 0.022 0.000 0.996 179 R CA -0.495 55.433 56.100 -0.287 0.000 0.961 179 R CB 1.363 31.214 30.300 -0.749 0.000 1.182 179 R HN 0.428 nan 8.270 nan 0.000 0.479 180 T N 2.117 116.729 114.554 0.096 0.000 2.845 180 T HA 0.414 4.764 4.350 0.000 0.000 0.288 180 T C -0.142 174.624 174.700 0.111 0.000 0.980 180 T CA -0.328 61.898 62.100 0.210 0.000 1.071 180 T CB 0.574 69.599 68.868 0.262 0.000 0.941 180 T HN 0.342 nan 8.240 nan 0.000 0.487 181 I N 3.508 124.143 120.570 0.108 0.000 2.362 181 I HA 0.323 4.494 4.170 0.000 0.000 0.289 181 I C -0.907 175.228 176.117 0.030 0.000 0.994 181 I CA -0.838 60.425 61.300 -0.062 0.000 1.158 181 I CB 1.060 38.997 38.000 -0.105 0.000 1.315 181 I HN 0.560 nan 8.210 nan 0.000 0.451 182 Y N 5.889 126.091 120.300 -0.162 0.000 2.328 182 Y HA 0.629 5.179 4.550 0.000 0.000 0.333 182 Y C -0.749 175.090 175.900 -0.101 0.000 0.958 182 Y CA -0.919 57.131 58.100 -0.083 0.000 1.167 182 Y CB 1.504 39.930 38.460 -0.058 0.000 1.151 182 Y HN 0.543 nan 8.280 nan 0.000 0.470 183 T N 8.502 122.742 114.554 -0.525 0.000 2.809 183 T HA 0.249 4.599 4.350 0.000 0.000 0.296 183 T C -0.152 174.240 174.700 -0.514 0.000 1.015 183 T CA -0.171 61.626 62.100 -0.504 0.000 0.954 183 T CB 0.507 69.227 68.868 -0.247 0.000 0.950 183 T HN 0.693 nan 8.240 nan 0.000 0.450 184 F N 2.749 122.235 119.950 -0.774 0.000 2.429 184 F HA 0.177 4.704 4.527 0.000 0.000 0.245 184 F C 2.350 178.004 175.800 -0.244 0.000 1.048 184 F CA 0.856 58.563 58.000 -0.489 0.000 1.013 184 F CB -0.236 38.435 39.000 -0.549 0.000 1.141 184 F HN 0.508 nan 8.300 nan 0.000 0.653 185 S N -0.269 115.403 115.700 -0.047 0.000 2.497 185 S HA 0.302 4.772 4.470 0.000 0.000 0.218 185 S C -0.084 174.518 174.600 0.002 0.000 1.023 185 S CA 0.384 58.578 58.200 -0.010 0.000 0.913 185 S CB -0.349 62.973 63.200 0.203 0.000 0.800 185 S HN 0.355 nan 8.310 nan 0.000 0.505 186 V N -1.301 118.611 119.914 -0.003 0.000 2.808 186 V HA 0.684 4.804 4.120 0.000 0.000 0.308 186 V C -3.517 172.510 176.094 -0.112 0.000 1.099 186 V CA -2.676 59.608 62.300 -0.027 0.000 0.920 186 V CB 1.492 33.334 31.823 0.032 0.000 1.014 186 V HN -0.106 nan 8.190 nan 0.000 0.425 187 P HA 0.238 nan 4.420 nan 0.000 0.263 187 P C -0.829 176.302 177.300 -0.283 0.000 1.195 187 P CA 0.343 63.269 63.100 -0.290 0.000 0.762 187 P CB 0.261 31.804 31.700 -0.261 0.000 0.799 188 K N 3.498 123.689 120.400 -0.347 0.000 2.244 188 K HA 0.368 4.688 4.320 0.000 0.000 0.260 188 K C -0.754 175.644 176.600 -0.336 0.000 0.951 188 K CA -0.599 55.583 56.287 -0.175 0.000 0.826 188 K CB 1.433 33.925 32.500 -0.013 0.000 1.108 188 K HN 0.391 nan 8.250 nan 0.000 0.433 189 Y N 0.246 120.549 120.300 0.005 0.000 2.352 189 Y HA 0.146 4.696 4.550 0.000 0.000 0.339 189 Y C 1.090 176.964 175.900 -0.044 0.000 0.992 189 Y CA -0.634 57.456 58.100 -0.018 0.000 1.100 189 Y CB 1.666 40.111 38.460 -0.026 0.000 1.192 189 Y HN 0.559 nan 8.280 nan 0.000 0.458 190 S N 2.350 118.089 115.700 0.065 0.000 2.655 190 S HA 0.426 4.896 4.470 0.000 0.000 0.265 190 S C -0.148 174.450 174.600 -0.004 0.000 1.240 190 S CA -1.037 57.164 58.200 0.001 0.000 0.986 190 S CB 0.798 63.979 63.200 -0.031 0.000 0.985 190 S HN 0.635 nan 8.310 nan 0.000 0.562 191 K N -0.134 120.270 120.400 0.007 0.000 2.286 191 K HA 0.200 4.520 4.320 0.000 0.000 0.256 191 K C -0.601 176.004 176.600 0.008 0.000 0.999 191 K CA 0.031 56.345 56.287 0.045 0.000 0.908 191 K CB 0.056 32.600 32.500 0.073 0.000 0.981 191 K HN 0.497 nan 8.250 nan 0.000 0.500 192 F N 1.176 121.179 119.950 0.089 0.000 2.529 192 F HA -0.038 4.489 4.527 0.000 0.000 0.365 192 F C 1.286 177.151 175.800 0.107 0.000 1.102 192 F CA 0.071 58.139 58.000 0.114 0.000 1.271 192 F CB 0.557 39.622 39.000 0.109 0.000 1.120 192 F HN 0.493 nan 8.300 nan 0.000 0.579 193 S N 2.745 118.611 115.700 0.277 0.000 2.587 193 S HA 0.083 4.553 4.470 0.000 0.000 0.260 193 S C -0.110 174.618 174.600 0.213 0.000 1.353 193 S CA -1.038 57.275 58.200 0.188 0.000 0.995 193 S CB 0.494 63.779 63.200 0.141 0.000 0.912 193 S HN 0.658 nan 8.310 nan 0.000 0.568 194 K N 1.166 121.657 120.400 0.152 0.000 2.412 194 K HA 0.186 4.506 4.320 0.000 0.000 0.281 194 K C -2.527 174.174 176.600 0.167 0.000 1.027 194 K CA -1.446 54.928 56.287 0.145 0.000 0.989 194 K CB -0.257 32.303 32.500 0.100 0.000 0.935 194 K HN 0.345 nan 8.250 nan 0.000 0.475 195 P HA 0.001 nan 4.420 nan 0.000 0.265 195 P C -1.206 176.152 177.300 0.097 0.000 1.193 195 P CA 0.116 63.334 63.100 0.195 0.000 0.765 195 P CB 0.719 32.571 31.700 0.254 0.000 0.823 196 T N 3.096 117.696 114.554 0.078 0.000 2.795 196 T HA 0.425 4.775 4.350 0.000 0.000 0.282 196 T C -0.195 174.528 174.700 0.039 0.000 0.980 196 T CA -0.242 61.906 62.100 0.080 0.000 1.012 196 T CB 0.311 69.250 68.868 0.118 0.000 0.936 196 T HN 0.351 nan 8.240 nan 0.000 0.457 197 c N 3.382 121.982 118.600 -0.001 0.000 2.667 197 c HA 0.984 5.554 4.570 0.000 0.000 0.323 197 c C -0.848 173.173 174.090 -0.116 0.000 1.214 197 c CA -0.916 55.212 56.329 -0.335 0.000 1.721 197 c CB 0.480 42.714 42.510 -0.461 0.000 2.275 197 c HN 0.991 nan 8.230 nan 0.000 0.491 198 F N -0.941 118.834 119.950 -0.291 0.000 2.770 198 F HA 0.634 5.161 4.527 0.000 0.000 0.313 198 F C -1.773 174.092 175.800 0.108 0.000 1.154 198 F CA -1.380 56.620 58.000 -0.001 0.000 0.923 198 F CB 0.392 39.388 39.000 -0.007 0.000 1.301 198 F HN 0.269 nan 8.300 nan 0.000 0.449 199 L N 3.332 124.815 121.223 0.433 0.000 2.260 199 L HA 0.428 4.768 4.340 0.000 0.000 0.289 199 L C -0.321 176.764 176.870 0.359 0.000 1.057 199 L CA -0.614 54.436 54.840 0.349 0.000 0.811 199 L CB 1.133 43.338 42.059 0.242 0.000 1.184 199 L HN 0.555 nan 8.230 nan 0.000 0.429 200 L N 4.351 125.778 121.223 0.341 0.000 2.416 200 L HA 0.251 4.591 4.340 0.000 0.000 0.272 200 L C 0.202 177.151 176.870 0.133 0.000 1.161 200 L CA 0.390 55.363 54.840 0.221 0.000 0.845 200 L CB 0.756 42.857 42.059 0.069 0.000 1.119 200 L HN 0.649 nan 8.230 nan 0.000 0.464 201 E N 2.263 122.511 120.200 0.080 0.000 2.349 201 E HA 0.183 4.534 4.350 0.000 0.000 0.290 201 E C -0.662 175.952 176.600 0.024 0.000 0.901 201 E CA -0.370 56.063 56.400 0.055 0.000 0.800 201 E CB 1.841 31.574 29.700 0.056 0.000 1.303 201 E HN 0.332 nan 8.360 nan 0.000 0.397 202 V N 3.802 123.728 119.914 0.021 0.000 2.326 202 V HA 0.101 4.221 4.120 0.000 0.000 0.238 202 V C -1.221 174.874 176.094 0.003 0.000 1.038 202 V CA 0.801 63.105 62.300 0.006 0.000 1.032 202 V CB -0.854 30.976 31.823 0.011 0.000 0.675 202 V HN 0.634 nan 8.190 nan 0.000 0.467 203 P HA 0.000 nan 4.420 nan 0.000 0.216 203 P CA 0.000 63.103 63.100 0.006 0.000 0.800 203 P CB 0.000 31.706 31.700 0.010 0.000 0.726