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 3o2y_1_B DATA FIRST_RESID 29 DATA SEQUENCE SVQPNFQQDK FLGRWFSAGL ASNSSWLREK KAALSMAKSV VAPATDGGLN DATA SEQUENCE LTSTFLRKNQ cETRTMLLQP AGSLGSYSYR SPHWGSTYSV SVVETDYDQY DATA SEQUENCE ALLYSQGSKG PGEDFRMATL YSRTQTPRAE LKEKFTAFCK AQGFTEDTIV DATA SEQUENCE FLPQTDKcMT 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.601 174.600 0.002 0.000 1.055 29 S CA 0.000 58.211 58.200 0.019 0.000 1.107 29 S CB 0.000 63.210 63.200 0.017 0.000 0.593 30 V N 3.201 123.099 119.914 -0.027 0.000 2.962 30 V HA 0.583 4.703 4.120 -0.001 0.000 0.313 30 V C -0.214 175.853 176.094 -0.046 0.000 1.099 30 V CA -0.807 61.446 62.300 -0.079 0.000 0.971 30 V CB 1.943 33.681 31.823 -0.142 0.000 1.028 30 V HN 1.061 nan 8.190 nan 0.000 0.430 31 Q N 4.550 124.312 119.800 -0.065 0.000 2.320 31 Q HA 0.060 4.400 4.340 -0.001 0.000 0.311 31 Q C -2.465 173.593 176.000 0.096 0.000 1.083 31 Q CA -0.104 55.711 55.803 0.020 0.000 1.001 31 Q CB 0.411 29.180 28.738 0.052 0.000 1.074 31 Q HN 0.395 nan 8.270 nan 0.000 0.379 32 P HA -0.042 nan 4.420 nan 0.000 0.266 32 P C -0.854 176.530 177.300 0.141 0.000 1.195 32 P CA 0.374 63.529 63.100 0.092 0.000 0.768 32 P CB 0.343 32.085 31.700 0.070 0.000 0.838 33 N N 0.141 118.920 118.700 0.131 0.000 2.707 33 N HA -0.258 4.481 4.740 -0.001 0.000 0.253 33 N C -0.427 175.209 175.510 0.210 0.000 0.998 33 N CA 0.168 53.301 53.050 0.139 0.000 0.751 33 N CB -1.692 36.852 38.487 0.095 0.000 0.920 33 N HN 0.432 nan 8.380 nan 0.000 0.539 34 F N 1.185 121.195 119.950 0.100 0.000 2.623 34 F HA -0.051 4.475 4.527 -0.001 0.000 0.383 34 F C 0.771 176.661 175.800 0.150 0.000 1.077 34 F CA 0.311 58.410 58.000 0.165 0.000 1.268 34 F CB 0.427 39.471 39.000 0.075 0.000 1.053 34 F HN 0.158 nan 8.300 nan 0.000 0.571 35 Q N 6.305 125.781 119.800 -0.541 0.000 2.456 35 Q HA 0.080 4.420 4.340 -0.001 0.000 0.252 35 Q C 0.872 176.401 176.000 -0.785 0.000 1.042 35 Q CA -0.423 55.049 55.803 -0.552 0.000 0.766 35 Q CB 1.612 30.022 28.738 -0.547 0.000 1.196 35 Q HN 0.840 nan 8.270 nan 0.000 0.504 36 Q N 2.063 121.528 119.800 -0.558 0.000 2.077 36 Q HA -0.277 4.062 4.340 -0.001 0.000 0.206 36 Q C 0.368 176.358 176.000 -0.017 0.000 0.989 36 Q CA 2.313 58.024 55.803 -0.153 0.000 0.853 36 Q CB 0.314 29.169 28.738 0.196 0.000 0.907 36 Q HN 0.658 nan 8.270 nan 0.000 0.418 37 D N 0.239 120.590 120.400 -0.081 0.000 2.158 37 D HA -0.181 4.458 4.640 -0.001 0.000 0.197 37 D C 1.426 177.673 176.300 -0.089 0.000 0.995 37 D CA 1.345 55.307 54.000 -0.063 0.000 0.846 37 D CB -0.110 40.637 40.800 -0.088 0.000 0.941 37 D HN 0.271 nan 8.370 nan 0.000 0.456 38 K N -0.732 119.533 120.400 -0.226 0.000 2.432 38 K HA -0.006 4.313 4.320 -0.001 0.000 0.196 38 K C 1.317 178.017 176.600 0.167 0.000 1.038 38 K CA 0.072 56.210 56.287 -0.248 0.000 0.986 38 K CB 0.049 32.053 32.500 -0.827 0.000 0.782 38 K HN 0.205 nan 8.250 nan 0.000 0.485 39 F N 1.546 121.587 119.950 0.152 0.000 2.714 39 F HA 0.178 4.704 4.527 -0.001 0.000 0.294 39 F C 0.540 176.582 175.800 0.403 0.000 1.120 39 F CA -0.291 57.983 58.000 0.456 0.000 1.398 39 F CB 0.185 39.444 39.000 0.432 0.000 1.120 39 F HN -0.231 nan 8.300 nan 0.000 0.589 40 L N 0.670 121.960 121.223 0.110 0.000 2.476 40 L HA 0.414 4.753 4.340 -0.001 0.000 0.264 40 L C 1.008 177.786 176.870 -0.154 0.000 1.224 40 L CA 0.608 55.423 54.840 -0.041 0.000 0.821 40 L CB -0.420 41.630 42.059 -0.015 0.000 1.101 40 L HN 0.405 nan 8.230 nan 0.000 0.488 41 G N 0.798 109.488 108.800 -0.183 0.000 2.396 41 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.254 41 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.254 41 G C -0.945 173.751 174.900 -0.339 0.000 1.248 41 G CA -0.651 44.291 45.100 -0.264 0.000 1.033 41 G HN 0.691 nan 8.290 nan 0.000 0.502 42 R N -0.384 119.868 120.500 -0.414 0.000 2.340 42 R HA 0.516 4.856 4.340 -0.001 0.000 0.300 42 R C -0.870 175.053 176.300 -0.629 0.000 1.069 42 R CA -0.245 55.599 56.100 -0.428 0.000 0.984 42 R CB 0.331 30.401 30.300 -0.383 0.000 1.003 42 R HN 0.492 nan 8.270 nan 0.000 0.459 43 W N 3.668 124.717 121.300 -0.419 0.000 2.975 43 W HA 0.412 5.071 4.660 -0.001 0.000 0.342 43 W C -0.989 175.265 176.519 -0.442 0.000 1.168 43 W CA -0.632 56.532 57.345 -0.302 0.000 1.141 43 W CB 1.213 30.554 29.460 -0.198 0.000 1.445 43 W HN 0.344 nan 8.180 nan 0.000 0.560 44 F N 1.151 121.366 119.950 0.441 0.000 2.443 44 F HA 0.351 4.878 4.527 -0.000 0.000 0.335 44 F C 0.603 176.566 175.800 0.272 0.000 1.104 44 F CA -1.197 56.978 58.000 0.290 0.000 1.013 44 F CB 1.561 40.662 39.000 0.168 0.000 1.136 44 F HN 0.122 nan 8.300 nan 0.000 0.470 45 S N 1.230 117.095 115.700 0.274 0.000 2.701 45 S HA 0.477 4.946 4.470 -0.001 0.000 0.317 45 S C 0.672 175.222 174.600 -0.083 0.000 1.149 45 S CA -0.330 57.787 58.200 -0.138 0.000 1.052 45 S CB 0.824 63.898 63.200 -0.211 0.000 1.257 45 S HN 0.789 nan 8.310 nan 0.000 0.532 46 A N 3.066 125.824 122.820 -0.103 0.000 2.030 46 A HA 0.632 4.951 4.320 -0.001 0.000 0.215 46 A C 1.123 178.679 177.584 -0.045 0.000 1.164 46 A CA 0.483 52.516 52.037 -0.007 0.000 0.697 46 A CB -0.168 18.867 19.000 0.057 0.000 0.827 46 A HN 1.038 nan 8.150 nan 0.000 0.457 47 G N -1.299 107.306 108.800 -0.325 0.000 2.623 47 G HA2 0.549 4.508 3.960 -0.001 0.000 0.290 47 G HA3 0.549 4.508 3.960 -0.001 0.000 0.290 47 G C -1.335 173.264 174.900 -0.502 0.000 1.437 47 G CA -0.003 44.823 45.100 -0.457 0.000 0.798 47 G HN 0.896 nan 8.290 nan 0.000 0.488 48 L N -1.033 120.033 121.223 -0.261 0.000 2.518 48 L HA 0.942 5.281 4.340 -0.001 0.000 0.257 48 L C -1.211 175.598 176.870 -0.101 0.000 0.980 48 L CA -1.112 53.671 54.840 -0.095 0.000 0.837 48 L CB 1.863 43.826 42.059 -0.161 0.000 1.410 48 L HN 1.302 nan 8.230 nan 0.000 0.410 49 A N 1.852 124.506 122.820 -0.276 0.000 2.386 49 A HA 0.880 5.199 4.320 -0.001 0.000 0.311 49 A C -0.868 176.217 177.584 -0.833 0.000 1.068 49 A CA -0.379 51.240 52.037 -0.696 0.000 0.743 49 A CB 2.009 20.282 19.000 -1.213 0.000 1.258 49 A HN 0.863 nan 8.150 nan 0.000 0.429 50 S N -0.211 115.180 115.700 -0.515 0.000 2.550 50 S HA 0.418 4.887 4.470 -0.001 0.000 0.270 50 S C -0.006 174.611 174.600 0.029 0.000 1.145 50 S CA -0.201 57.857 58.200 -0.237 0.000 0.852 50 S CB 1.054 64.162 63.200 -0.153 0.000 1.119 50 S HN 0.979 nan 8.310 nan 0.000 0.465 51 N N 1.342 120.085 118.700 0.071 0.000 2.398 51 N HA 0.057 4.797 4.740 -0.001 0.000 0.188 51 N C 0.212 175.772 175.510 0.083 0.000 1.122 51 N CA 0.049 53.143 53.050 0.073 0.000 0.866 51 N CB 0.104 38.610 38.487 0.032 0.000 0.970 51 N HN 0.260 nan 8.380 nan 0.000 0.462 52 S N 0.249 116.026 115.700 0.128 0.000 2.439 52 S HA 0.247 4.717 4.470 -0.001 0.000 0.282 52 S C 1.148 175.848 174.600 0.166 0.000 1.170 52 S CA -0.410 57.916 58.200 0.210 0.000 1.054 52 S CB 0.423 63.842 63.200 0.364 0.000 0.956 52 S HN 0.396 nan 8.310 nan 0.000 0.490 53 S N 4.676 120.467 115.700 0.151 0.000 2.414 53 S HA -0.090 4.379 4.470 -0.001 0.000 0.227 53 S C 1.482 176.174 174.600 0.154 0.000 1.022 53 S CA 0.264 58.533 58.200 0.116 0.000 0.958 53 S CB -0.720 62.536 63.200 0.093 0.000 0.797 53 S HN 0.918 nan 8.310 nan 0.000 0.493 54 W N 2.101 123.416 121.300 0.025 0.000 2.355 54 W HA 0.013 4.672 4.660 -0.000 0.000 0.309 54 W C 1.974 178.502 176.519 0.015 0.000 1.206 54 W CA 1.213 58.573 57.345 0.025 0.000 1.284 54 W CB -0.497 28.983 29.460 0.033 0.000 1.145 54 W HN 0.333 nan 8.180 nan 0.000 0.502 55 L N 0.952 122.314 121.223 0.232 0.000 2.017 55 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 55 L C 2.766 179.571 176.870 -0.109 0.000 1.073 55 L CA 1.832 56.671 54.840 -0.002 0.000 0.745 55 L CB -0.652 41.517 42.059 0.184 0.000 0.894 55 L HN -0.098 nan 8.230 nan 0.000 0.432 56 R N -0.259 120.222 120.500 -0.032 0.000 2.103 56 R HA -0.224 4.116 4.340 -0.001 0.000 0.242 56 R C 2.119 178.352 176.300 -0.112 0.000 1.142 56 R CA 2.073 58.131 56.100 -0.069 0.000 0.960 56 R CB -0.439 29.836 30.300 -0.041 0.000 0.858 56 R HN 0.545 nan 8.270 nan 0.000 0.439 57 E N 0.261 120.383 120.200 -0.129 0.000 2.028 57 E HA -0.145 4.204 4.350 -0.001 0.000 0.191 57 E C 2.075 178.528 176.600 -0.245 0.000 0.988 57 E CA 0.926 57.230 56.400 -0.159 0.000 0.799 57 E CB 0.106 29.729 29.700 -0.127 0.000 0.755 57 E HN 0.075 nan 8.360 nan 0.000 0.447 58 K N 0.897 121.039 120.400 -0.430 0.000 2.026 58 K HA -0.104 4.216 4.320 -0.001 0.000 0.208 58 K C 1.959 178.372 176.600 -0.311 0.000 1.048 58 K CA 0.997 56.998 56.287 -0.476 0.000 0.929 58 K CB -0.109 31.895 32.500 -0.826 0.000 0.713 58 K HN 0.002 nan 8.250 nan 0.000 0.439 59 K N 0.484 120.716 120.400 -0.280 0.000 2.097 59 K HA -0.038 4.282 4.320 -0.001 0.000 0.205 59 K C 2.054 178.567 176.600 -0.146 0.000 1.050 59 K CA 1.105 57.265 56.287 -0.212 0.000 0.938 59 K CB -0.321 32.071 32.500 -0.181 0.000 0.718 59 K HN 0.111 nan 8.250 nan 0.000 0.442 60 A N 1.174 123.920 122.820 -0.123 0.000 2.121 60 A HA 0.010 4.330 4.320 -0.001 0.000 0.218 60 A C 1.993 179.539 177.584 -0.063 0.000 1.154 60 A CA 1.502 53.493 52.037 -0.076 0.000 0.679 60 A CB -0.295 18.668 19.000 -0.061 0.000 0.795 60 A HN 0.269 nan 8.150 nan 0.000 0.458 61 A N -0.915 121.853 122.820 -0.086 0.000 2.337 61 A HA 0.581 4.900 4.320 -0.001 0.000 0.227 61 A C 0.458 178.021 177.584 -0.035 0.000 1.259 61 A CA -0.097 51.905 52.037 -0.059 0.000 0.870 61 A CB -0.212 18.745 19.000 -0.072 0.000 0.927 61 A HN 0.388 nan 8.150 nan 0.000 0.497 62 L N -0.996 120.205 121.223 -0.037 0.000 2.323 62 L HA 0.512 4.851 4.340 -0.001 0.000 0.265 62 L C -0.324 176.567 176.870 0.036 0.000 1.012 62 L CA -0.665 54.184 54.840 0.016 0.000 0.820 62 L CB 2.299 44.331 42.059 -0.044 0.000 1.334 62 L HN -0.034 nan 8.230 nan 0.000 0.427 63 S N 2.019 117.775 115.700 0.093 0.000 2.454 63 S HA 0.596 5.065 4.470 -0.001 0.000 0.306 63 S C -0.384 174.300 174.600 0.140 0.000 1.100 63 S CA -0.717 57.534 58.200 0.086 0.000 1.087 63 S CB 1.369 64.612 63.200 0.072 0.000 1.019 63 S HN 0.327 nan 8.310 nan 0.000 0.480 64 M N 3.176 122.848 119.600 0.121 0.000 2.180 64 M HA 0.462 4.941 4.480 -0.001 0.000 0.358 64 M C 0.554 176.974 176.300 0.201 0.000 1.233 64 M CA -0.313 55.090 55.300 0.171 0.000 1.114 64 M CB 0.546 33.227 32.600 0.135 0.000 1.594 64 M HN 0.756 nan 8.290 nan 0.000 0.467 65 A N 4.719 127.675 122.820 0.226 0.000 3.369 65 A HA 0.573 4.892 4.320 -0.001 0.000 0.186 65 A C 0.110 177.850 177.584 0.260 0.000 1.849 65 A CA -0.414 51.763 52.037 0.233 0.000 0.881 65 A CB 0.390 19.479 19.000 0.149 0.000 1.850 65 A HN 0.792 nan 8.150 nan 0.000 0.656 66 K N -0.339 120.151 120.400 0.150 0.000 2.168 66 K HA 0.556 4.875 4.320 -0.001 0.000 0.258 66 K C -0.727 175.869 176.600 -0.008 0.000 1.010 66 K CA -0.107 56.141 56.287 -0.066 0.000 0.929 66 K CB 0.763 33.149 32.500 -0.190 0.000 0.998 66 K HN 0.266 nan 8.250 nan 0.000 0.479 67 S N 0.694 116.367 115.700 -0.046 0.000 2.532 67 S HA 0.468 4.937 4.470 -0.001 0.000 0.301 67 S C -1.038 173.521 174.600 -0.068 0.000 1.083 67 S CA -0.927 57.279 58.200 0.010 0.000 1.025 67 S CB 1.803 65.067 63.200 0.107 0.000 1.056 67 S HN 0.415 nan 8.310 nan 0.000 0.494 68 V N 2.591 122.464 119.914 -0.068 0.000 2.588 68 V HA 0.460 4.579 4.120 -0.001 0.000 0.304 68 V C -0.712 175.325 176.094 -0.094 0.000 1.042 68 V CA -0.692 61.552 62.300 -0.092 0.000 0.877 68 V CB 1.936 33.707 31.823 -0.086 0.000 0.996 68 V HN 0.674 nan 8.190 nan 0.000 0.425 69 V N 4.290 124.136 119.914 -0.114 0.000 2.328 69 V HA 0.836 4.956 4.120 -0.001 0.000 0.278 69 V C 0.320 176.365 176.094 -0.082 0.000 1.021 69 V CA -0.141 62.076 62.300 -0.138 0.000 0.838 69 V CB 1.153 32.803 31.823 -0.288 0.000 0.999 69 V HN 1.023 nan 8.190 nan 0.000 0.447 70 A N 7.227 130.020 122.820 -0.045 0.000 2.475 70 A HA 0.957 5.276 4.320 -0.001 0.000 0.301 70 A C -3.030 174.561 177.584 0.011 0.000 1.059 70 A CA -1.966 50.060 52.037 -0.018 0.000 0.710 70 A CB 1.949 20.935 19.000 -0.024 0.000 1.288 70 A HN 0.566 nan 8.150 nan 0.000 0.408 71 P HA 0.278 nan 4.420 nan 0.000 0.264 71 P C -0.140 177.182 177.300 0.036 0.000 1.183 71 P CA 0.432 63.559 63.100 0.045 0.000 0.763 71 P CB 0.611 32.337 31.700 0.043 0.000 0.807 72 A N 3.152 126.001 122.820 0.047 0.000 2.302 72 A HA 0.329 4.648 4.320 -0.001 0.000 0.285 72 A C 1.566 179.174 177.584 0.041 0.000 1.105 72 A CA -0.117 51.946 52.037 0.043 0.000 0.816 72 A CB -0.290 18.743 19.000 0.055 0.000 1.067 72 A HN 0.535 nan 8.150 nan 0.000 0.489 73 T N 0.703 115.277 114.554 0.034 0.000 2.699 73 T HA -0.122 4.227 4.350 -0.001 0.000 0.268 73 T C 0.566 175.286 174.700 0.034 0.000 1.036 73 T CA 2.214 64.332 62.100 0.030 0.000 1.147 73 T CB -0.238 68.645 68.868 0.024 0.000 0.862 73 T HN 0.677 nan 8.240 nan 0.000 0.446 74 D N 0.660 121.083 120.400 0.039 0.000 2.358 74 D HA 0.424 5.064 4.640 -0.001 0.000 0.224 74 D C 0.844 177.174 176.300 0.050 0.000 1.123 74 D CA 0.397 54.421 54.000 0.040 0.000 0.833 74 D CB 0.037 40.860 40.800 0.038 0.000 0.946 74 D HN 0.528 nan 8.370 nan 0.000 0.505 75 G N -0.919 107.915 108.800 0.057 0.000 2.539 75 G HA2 0.432 4.392 3.960 -0.001 0.000 0.686 75 G HA3 0.432 4.392 3.960 -0.001 0.000 0.686 75 G C 0.304 175.260 174.900 0.093 0.000 1.258 75 G CA -0.483 44.660 45.100 0.071 0.000 0.846 75 G HN 0.698 nan 8.290 nan 0.000 0.647 76 G N -1.087 107.786 108.800 0.121 0.000 2.698 76 G HA2 0.196 4.155 3.960 -0.001 0.000 0.233 76 G HA3 0.196 4.155 3.960 -0.001 0.000 0.233 76 G C -0.163 174.816 174.900 0.132 0.000 1.352 76 G CA 0.093 45.292 45.100 0.166 0.000 0.879 76 G HN 1.644 nan 8.290 nan 0.000 0.567 77 L N 0.501 121.789 121.223 0.108 0.000 2.346 77 L HA 0.460 4.800 4.340 -0.001 0.000 0.276 77 L C -0.269 176.614 176.870 0.021 0.000 1.006 77 L CA -1.115 53.750 54.840 0.042 0.000 0.817 77 L CB 2.002 44.037 42.059 -0.040 0.000 1.272 77 L HN 0.502 nan 8.230 nan 0.000 0.421 78 N N 2.699 121.408 118.700 0.014 0.000 2.434 78 N HA 0.357 5.096 4.740 -0.001 0.000 0.272 78 N C -1.000 174.492 175.510 -0.030 0.000 1.040 78 N CA -0.399 52.656 53.050 0.008 0.000 0.956 78 N CB 1.916 40.413 38.487 0.016 0.000 1.108 78 N HN 0.260 nan 8.380 nan 0.000 0.481 79 L N 2.732 123.927 121.223 -0.045 0.000 2.277 79 L HA 0.428 4.767 4.340 -0.001 0.000 0.284 79 L C -0.486 176.362 176.870 -0.037 0.000 1.028 79 L CA -0.174 54.619 54.840 -0.078 0.000 0.835 79 L CB 0.733 42.719 42.059 -0.121 0.000 1.215 79 L HN 0.364 nan 8.230 nan 0.000 0.425 80 T N 3.390 117.932 114.554 -0.020 0.000 2.758 80 T HA 0.539 4.888 4.350 -0.001 0.000 0.285 80 T C -0.288 174.439 174.700 0.045 0.000 0.981 80 T CA -0.373 61.738 62.100 0.018 0.000 0.965 80 T CB 0.900 69.774 68.868 0.009 0.000 0.927 80 T HN 0.628 nan 8.240 nan 0.000 0.448 81 S N 2.596 118.360 115.700 0.107 0.000 2.475 81 S HA 0.606 5.075 4.470 -0.001 0.000 0.298 81 S C 0.055 174.803 174.600 0.246 0.000 1.119 81 S CA -0.829 57.480 58.200 0.181 0.000 1.085 81 S CB 1.401 64.724 63.200 0.206 0.000 1.028 81 S HN 0.640 nan 8.310 nan 0.000 0.489 82 T N 4.049 118.721 114.554 0.197 0.000 2.824 82 T HA 0.744 5.093 4.350 -0.001 0.000 0.280 82 T C -0.571 174.263 174.700 0.223 0.000 0.995 82 T CA -0.467 61.691 62.100 0.096 0.000 1.009 82 T CB 0.148 69.027 68.868 0.018 0.000 0.955 82 T HN 0.564 nan 8.240 nan 0.000 0.452 83 F N 0.934 120.901 119.950 0.029 0.000 2.745 83 F HA 0.823 5.349 4.527 -0.002 0.000 0.316 83 F C -2.039 173.773 175.800 0.020 0.000 1.155 83 F CA -1.745 56.272 58.000 0.029 0.000 0.937 83 F CB 1.032 40.045 39.000 0.022 0.000 1.361 83 F HN 0.356 nan 8.300 nan 0.000 0.472 84 L N 2.579 123.928 121.223 0.210 0.000 2.298 84 L HA 0.568 4.908 4.340 -0.001 0.000 0.284 84 L C -0.647 176.328 176.870 0.175 0.000 1.013 84 L CA -0.538 54.355 54.840 0.088 0.000 0.824 84 L CB 1.337 43.437 42.059 0.069 0.000 1.221 84 L HN 0.796 nan 8.230 nan 0.000 0.418 85 R N 4.292 124.863 120.500 0.119 0.000 2.337 85 R HA 0.328 4.668 4.340 -0.001 0.000 0.319 85 R C -0.422 175.916 176.300 0.063 0.000 0.954 85 R CA -0.622 55.563 56.100 0.142 0.000 0.840 85 R CB 0.578 30.994 30.300 0.194 0.000 1.164 85 R HN 0.472 nan 8.270 nan 0.000 0.472 86 K N 3.196 123.627 120.400 0.052 0.000 3.257 86 K HA -0.236 4.083 4.320 -0.001 0.000 0.270 86 K C -0.343 176.269 176.600 0.020 0.000 0.984 86 K CA 1.029 57.334 56.287 0.030 0.000 0.739 86 K CB -1.485 31.030 32.500 0.025 0.000 1.351 86 K HN 0.938 nan 8.250 nan 0.000 0.463 87 N N -1.164 117.548 118.700 0.020 0.000 2.753 87 N HA -0.232 4.508 4.740 -0.001 0.000 0.251 87 N C -0.423 175.085 175.510 -0.004 0.000 1.097 87 N CA 1.657 54.713 53.050 0.009 0.000 0.786 87 N CB -0.557 37.934 38.487 0.007 0.000 1.137 87 N HN 0.759 nan 8.380 nan 0.000 0.566 88 Q N -0.308 119.486 119.800 -0.011 0.000 2.340 88 Q HA 0.528 4.867 4.340 -0.001 0.000 0.268 88 Q C -0.782 175.170 176.000 -0.080 0.000 1.031 88 Q CA -0.592 55.190 55.803 -0.036 0.000 0.804 88 Q CB 1.338 30.057 28.738 -0.032 0.000 1.286 88 Q HN 0.322 nan 8.270 nan 0.000 0.448 89 c N 3.552 122.092 118.600 -0.100 0.000 2.527 89 c HA 0.450 5.019 4.570 -0.001 0.000 0.396 89 c C -0.239 173.696 174.090 -0.258 0.000 1.289 89 c CA -0.220 56.010 56.329 -0.166 0.000 2.047 89 c CB -0.393 42.049 42.510 -0.112 0.000 2.568 89 c HN 0.783 nan 8.230 nan 0.000 0.573 90 E N 0.238 120.142 120.200 -0.493 0.000 2.408 90 E HA 0.540 4.890 4.350 -0.001 0.000 0.275 90 E C -1.026 175.142 176.600 -0.721 0.000 0.935 90 E CA -0.513 55.529 56.400 -0.596 0.000 0.775 90 E CB 2.231 31.484 29.700 -0.744 0.000 1.277 90 E HN 0.592 nan 8.360 nan 0.000 0.455 91 T N 0.848 115.187 114.554 -0.359 0.000 2.893 91 T HA 0.530 4.879 4.350 -0.001 0.000 0.293 91 T C -1.398 173.333 174.700 0.053 0.000 1.027 91 T CA -0.704 61.319 62.100 -0.129 0.000 0.988 91 T CB 0.866 69.697 68.868 -0.062 0.000 1.043 91 T HN 0.336 nan 8.240 nan 0.000 0.461 92 R N 2.844 123.464 120.500 0.200 0.000 2.564 92 R HA 0.499 4.838 4.340 -0.001 0.000 0.284 92 R C -1.158 175.223 176.300 0.136 0.000 1.031 92 R CA -0.800 55.420 56.100 0.199 0.000 0.904 92 R CB 2.240 32.707 30.300 0.278 0.000 1.199 92 R HN 0.620 nan 8.270 nan 0.000 0.443 93 T N 3.308 117.926 114.554 0.107 0.000 2.823 93 T HA 0.528 4.877 4.350 -0.001 0.000 0.279 93 T C -0.009 174.741 174.700 0.083 0.000 0.998 93 T CA -0.484 61.661 62.100 0.075 0.000 0.994 93 T CB 1.297 70.205 68.868 0.067 0.000 0.960 93 T HN 0.292 nan 8.240 nan 0.000 0.448 94 M N 3.248 122.860 119.600 0.020 0.000 2.243 94 M HA 0.446 4.926 4.480 -0.001 0.000 0.324 94 M C -1.104 175.237 176.300 0.068 0.000 1.031 94 M CA -0.977 54.317 55.300 -0.010 0.000 0.949 94 M CB 1.894 34.257 32.600 -0.395 0.000 1.615 94 M HN 0.337 nan 8.290 nan 0.000 0.430 95 L N 5.317 126.687 121.223 0.245 0.000 2.276 95 L HA 0.561 4.900 4.340 -0.001 0.000 0.286 95 L C -1.485 175.543 176.870 0.262 0.000 1.061 95 L CA 0.042 55.003 54.840 0.201 0.000 0.807 95 L CB 0.570 42.739 42.059 0.184 0.000 1.177 95 L HN 0.621 nan 8.230 nan 0.000 0.429 96 L N 5.433 126.754 121.223 0.163 0.000 2.313 96 L HA 0.512 4.851 4.340 -0.001 0.000 0.283 96 L C -0.288 176.737 176.870 0.258 0.000 1.013 96 L CA -0.638 54.319 54.840 0.195 0.000 0.816 96 L CB 1.521 43.578 42.059 -0.002 0.000 1.236 96 L HN 0.545 nan 8.230 nan 0.000 0.419 97 Q N 3.245 123.223 119.800 0.296 0.000 2.245 97 Q HA 0.445 4.784 4.340 -0.001 0.000 0.256 97 Q C -2.381 173.798 176.000 0.298 0.000 0.942 97 Q CA -2.031 53.926 55.803 0.256 0.000 0.896 97 Q CB 1.947 30.780 28.738 0.159 0.000 1.272 97 Q HN 0.261 nan 8.270 nan 0.000 0.442 98 P HA 0.029 nan 4.420 nan 0.000 0.267 98 P C -0.746 176.520 177.300 -0.057 0.000 1.200 98 P CA 0.260 63.336 63.100 -0.040 0.000 0.772 98 P CB 0.563 32.258 31.700 -0.009 0.000 0.855 99 A N 2.237 124.960 122.820 -0.162 0.000 2.676 99 A HA 0.570 4.889 4.320 -0.001 0.000 0.258 99 A C 1.011 178.543 177.584 -0.088 0.000 0.898 99 A CA 0.323 52.314 52.037 -0.077 0.000 1.087 99 A CB -0.695 18.293 19.000 -0.021 0.000 1.214 99 A HN 0.685 nan 8.150 nan 0.000 0.474 100 G N -0.612 108.130 108.800 -0.097 0.000 2.211 100 G HA2 0.073 4.033 3.960 -0.001 0.000 0.201 100 G HA3 0.073 4.033 3.960 -0.001 0.000 0.201 100 G C 0.269 175.132 174.900 -0.062 0.000 0.997 100 G CA 0.489 45.553 45.100 -0.061 0.000 0.652 100 G HN 2.137 nan 8.290 nan 0.000 0.500 101 S N -0.725 114.916 115.700 -0.099 0.000 2.596 101 S HA 0.730 5.199 4.470 -0.001 0.000 0.270 101 S C -0.378 174.156 174.600 -0.109 0.000 1.155 101 S CA -0.827 57.327 58.200 -0.076 0.000 0.827 101 S CB 1.311 64.469 63.200 -0.069 0.000 1.130 101 S HN 0.927 nan 8.310 nan 0.000 0.467 102 L N 2.348 123.553 121.223 -0.030 0.000 2.530 102 L HA 0.513 4.852 4.340 -0.001 0.000 0.273 102 L C 1.557 178.358 176.870 -0.116 0.000 1.141 102 L CA 0.869 55.745 54.840 0.059 0.000 0.905 102 L CB -0.405 41.783 42.059 0.216 0.000 1.202 102 L HN 1.293 nan 8.230 nan 0.000 0.473 103 G N 1.752 110.302 108.800 -0.416 0.000 2.184 103 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.206 103 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.206 103 G C 0.157 174.705 174.900 -0.586 0.000 0.995 103 G CA -0.122 44.393 45.100 -0.974 0.000 0.651 103 G HN 0.538 nan 8.290 nan 0.000 0.511 104 S N 0.181 115.563 115.700 -0.530 0.000 2.489 104 S HA 0.840 5.309 4.470 -0.001 0.000 0.291 104 S C -0.704 173.547 174.600 -0.581 0.000 1.151 104 S CA -0.384 57.607 58.200 -0.350 0.000 1.082 104 S CB 1.407 64.497 63.200 -0.184 0.000 1.019 104 S HN 0.387 nan 8.310 nan 0.000 0.492 105 Y N 0.068 120.359 120.300 -0.014 0.000 2.638 105 Y HA 0.700 5.250 4.550 -0.001 0.000 0.339 105 Y C 0.254 176.203 175.900 0.081 0.000 1.084 105 Y CA -0.965 57.158 58.100 0.039 0.000 1.068 105 Y CB 1.860 40.352 38.460 0.053 0.000 1.294 105 Y HN 0.593 nan 8.280 nan 0.000 0.480 106 S N 0.435 116.306 115.700 0.285 0.000 2.536 106 S HA 0.581 5.050 4.470 -0.001 0.000 0.287 106 S C -2.301 172.486 174.600 0.311 0.000 1.101 106 S CA -0.453 57.890 58.200 0.239 0.000 0.950 106 S CB 0.871 64.158 63.200 0.145 0.000 1.056 106 S HN 0.530 nan 8.310 nan 0.000 0.481 107 Y N 3.828 124.240 120.300 0.187 0.000 2.338 107 Y HA 0.620 5.170 4.550 -0.001 0.000 0.333 107 Y C -0.535 175.500 175.900 0.224 0.000 0.968 107 Y CA -0.787 57.424 58.100 0.185 0.000 1.123 107 Y CB 1.161 39.721 38.460 0.167 0.000 1.165 107 Y HN 0.784 nan 8.280 nan 0.000 0.452 108 R N 4.100 124.339 120.500 -0.435 0.000 2.338 108 R HA 0.542 4.881 4.340 -0.001 0.000 0.317 108 R C -1.051 174.819 176.300 -0.716 0.000 0.968 108 R CA -0.454 55.401 56.100 -0.408 0.000 0.849 108 R CB 1.133 31.328 30.300 -0.174 0.000 1.128 108 R HN 0.699 nan 8.270 nan 0.000 0.448 109 S N 5.353 120.799 115.700 -0.423 0.000 2.433 109 S HA 0.370 4.839 4.470 -0.001 0.000 0.310 109 S C -1.633 172.921 174.600 -0.076 0.000 1.097 109 S CA -1.862 56.230 58.200 -0.180 0.000 1.103 109 S CB 1.443 64.805 63.200 0.270 0.000 0.992 109 S HN 0.594 nan 8.310 nan 0.000 0.469 110 P HA -0.051 nan 4.420 nan 0.000 0.215 110 P C 0.691 177.842 177.300 -0.248 0.000 1.157 110 P CA 1.352 64.301 63.100 -0.252 0.000 0.856 110 P CB -0.115 31.338 31.700 -0.411 0.000 0.786 111 H N -1.885 117.130 119.070 -0.091 0.000 2.387 111 H HA -0.054 4.501 4.556 -0.001 0.000 0.299 111 H C 1.605 176.728 175.328 -0.341 0.000 1.090 111 H CA 1.419 57.308 56.048 -0.264 0.000 1.332 111 H CB -0.844 28.680 29.762 -0.396 0.000 1.386 111 H HN 0.248 nan 8.280 nan 0.000 0.516 112 W N 0.050 121.423 121.300 0.121 0.000 3.139 112 W HA 0.231 4.890 4.660 -0.001 0.000 0.260 112 W C 1.388 177.923 176.519 0.027 0.000 1.312 112 W CA 0.371 57.764 57.345 0.081 0.000 1.606 112 W CB 0.295 29.840 29.460 0.142 0.000 1.118 112 W HN 0.229 nan 8.180 nan 0.000 0.675 113 G N 1.306 110.194 108.800 0.147 0.000 2.296 113 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.282 113 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.282 113 G C -0.002 174.918 174.900 0.033 0.000 1.014 113 G CA 0.660 45.792 45.100 0.055 0.000 0.812 113 G HN 0.168 nan 8.290 nan 0.000 0.508 114 S N -1.506 114.225 115.700 0.052 0.000 2.632 114 S HA 0.842 5.311 4.470 -0.001 0.000 0.289 114 S C -0.096 174.383 174.600 -0.202 0.000 1.115 114 S CA -0.371 57.759 58.200 -0.116 0.000 0.889 114 S CB 2.311 65.382 63.200 -0.215 0.000 1.116 114 S HN 0.367 nan 8.310 nan 0.000 0.486 115 T N 1.736 116.067 114.554 -0.371 0.000 2.885 115 T HA 0.671 5.020 4.350 -0.001 0.000 0.285 115 T C -1.617 172.804 174.700 -0.465 0.000 1.019 115 T CA -0.321 61.620 62.100 -0.265 0.000 1.010 115 T CB 0.592 69.385 68.868 -0.125 0.000 1.022 115 T HN 0.483 nan 8.240 nan 0.000 0.466 116 Y N 0.571 120.914 120.300 0.071 0.000 2.477 116 Y HA 0.499 5.048 4.550 -0.001 0.000 0.347 116 Y C 0.576 176.556 175.900 0.133 0.000 0.981 116 Y CA -1.206 56.967 58.100 0.122 0.000 1.033 116 Y CB 1.719 40.291 38.460 0.188 0.000 1.245 116 Y HN 0.676 nan 8.280 nan 0.000 0.455 117 S N 1.233 117.072 115.700 0.232 0.000 2.562 117 S HA 0.760 5.229 4.470 -0.001 0.000 0.275 117 S C -0.893 173.826 174.600 0.197 0.000 1.281 117 S CA -0.558 57.753 58.200 0.185 0.000 1.045 117 S CB 1.218 64.488 63.200 0.116 0.000 0.962 117 S HN 0.419 nan 8.310 nan 0.000 0.503 118 V N 2.672 122.703 119.914 0.195 0.000 2.488 118 V HA 0.503 4.623 4.120 -0.001 0.000 0.293 118 V C -0.499 175.700 176.094 0.174 0.000 1.027 118 V CA -0.548 61.861 62.300 0.183 0.000 0.862 118 V CB 1.509 33.447 31.823 0.191 0.000 1.008 118 V HN 0.998 nan 8.190 nan 0.000 0.428 119 S N 3.063 118.842 115.700 0.132 0.000 2.500 119 S HA 0.588 5.057 4.470 -0.001 0.000 0.301 119 S C -0.259 174.321 174.600 -0.035 0.000 1.092 119 S CA -0.607 57.622 58.200 0.047 0.000 1.030 119 S CB 2.135 65.382 63.200 0.078 0.000 1.031 119 S HN 0.432 nan 8.310 nan 0.000 0.483 120 V N 4.228 123.986 119.914 -0.259 0.000 2.370 120 V HA 0.094 4.213 4.120 -0.001 0.000 0.257 120 V C 1.042 176.968 176.094 -0.280 0.000 1.064 120 V CA -0.009 62.058 62.300 -0.387 0.000 0.975 120 V CB 0.304 31.624 31.823 -0.839 0.000 1.067 120 V HN 0.849 nan 8.190 nan 0.000 0.485 121 V N 3.673 123.490 119.914 -0.161 0.000 2.535 121 V HA 0.073 4.192 4.120 -0.001 0.000 0.246 121 V C 0.835 176.842 176.094 -0.145 0.000 1.045 121 V CA 1.245 63.466 62.300 -0.131 0.000 1.058 121 V CB -0.223 31.535 31.823 -0.109 0.000 0.689 121 V HN 0.881 nan 8.190 nan 0.000 0.461 122 E N -1.233 118.865 120.200 -0.169 0.000 2.321 122 E HA 0.583 4.932 4.350 -0.001 0.000 0.278 122 E C -0.967 175.545 176.600 -0.148 0.000 0.902 122 E CA -0.163 56.187 56.400 -0.083 0.000 0.758 122 E CB 2.625 32.341 29.700 0.028 0.000 1.213 122 E HN 0.127 nan 8.360 nan 0.000 0.426 123 T N 0.789 115.154 114.554 -0.315 0.000 3.159 123 T HA 0.123 4.472 4.350 -0.001 0.000 0.343 123 T C -1.117 173.103 174.700 -0.799 0.000 1.364 123 T CA -0.651 61.040 62.100 -0.683 0.000 1.102 123 T CB 0.949 69.542 68.868 -0.459 0.000 1.263 123 T HN 0.583 nan 8.240 nan 0.000 0.477 124 D N 2.602 122.460 120.400 -0.903 0.000 2.339 124 D HA 0.111 4.750 4.640 -0.001 0.000 0.217 124 D C 0.776 177.000 176.300 -0.127 0.000 1.050 124 D CA 0.133 53.905 54.000 -0.379 0.000 0.856 124 D CB -0.307 40.440 40.800 -0.088 0.000 0.922 124 D HN 0.682 nan 8.370 nan 0.000 0.518 125 Y N 0.239 120.579 120.300 0.066 0.000 2.865 125 Y HA -0.353 4.196 4.550 -0.001 0.000 0.480 125 Y C 1.439 177.381 175.900 0.071 0.000 1.252 125 Y CA 1.384 59.596 58.100 0.186 0.000 2.596 125 Y CB -1.750 36.758 38.460 0.080 0.000 0.917 125 Y HN 0.362 nan 8.280 nan 0.000 0.522 126 D N 0.077 120.569 120.400 0.154 0.000 2.360 126 D HA 0.079 4.719 4.640 -0.001 0.000 0.210 126 D C 1.305 177.634 176.300 0.050 0.000 1.047 126 D CA 1.117 55.140 54.000 0.039 0.000 0.854 126 D CB 0.189 41.023 40.800 0.058 0.000 0.936 126 D HN 0.706 nan 8.370 nan 0.000 0.514 127 Q N -1.030 118.862 119.800 0.154 0.000 2.570 127 Q HA 0.159 4.498 4.340 -0.001 0.000 0.222 127 Q C -0.359 175.938 176.000 0.495 0.000 0.769 127 Q CA -0.009 55.959 55.803 0.275 0.000 0.934 127 Q CB 1.232 30.178 28.738 0.347 0.000 1.309 127 Q HN 0.381 nan 8.270 nan 0.000 0.565 128 Y N -1.601 118.949 120.300 0.417 0.000 2.625 128 Y HA 0.849 5.398 4.550 -0.001 0.000 0.338 128 Y C -1.812 174.255 175.900 0.278 0.000 1.123 128 Y CA -1.618 56.731 58.100 0.414 0.000 1.046 128 Y CB 1.336 39.919 38.460 0.205 0.000 1.299 128 Y HN -0.079 nan 8.280 nan 0.000 0.464 129 A N 2.733 125.603 122.820 0.083 0.000 2.459 129 A HA 0.716 5.035 4.320 -0.001 0.000 0.296 129 A C -2.080 175.543 177.584 0.065 0.000 1.039 129 A CA -0.847 51.122 52.037 -0.114 0.000 0.698 129 A CB 1.176 19.968 19.000 -0.347 0.000 1.261 129 A HN 0.798 nan 8.150 nan 0.000 0.405 130 L N 2.599 123.844 121.223 0.036 0.000 2.287 130 L HA 0.565 4.905 4.340 -0.001 0.000 0.287 130 L C -1.055 175.790 176.870 -0.041 0.000 1.022 130 L CA -0.698 54.125 54.840 -0.029 0.000 0.814 130 L CB 1.301 43.132 42.059 -0.380 0.000 1.217 130 L HN 0.566 nan 8.230 nan 0.000 0.420 131 L N 3.544 124.852 121.223 0.142 0.000 2.334 131 L HA 0.482 4.821 4.340 -0.001 0.000 0.276 131 L C -0.905 176.207 176.870 0.404 0.000 1.014 131 L CA -0.294 54.664 54.840 0.196 0.000 0.815 131 L CB 1.644 43.832 42.059 0.216 0.000 1.268 131 L HN 0.308 nan 8.230 nan 0.000 0.428 132 Y N 1.765 122.206 120.300 0.235 0.000 2.338 132 Y HA 0.649 5.198 4.550 -0.001 0.000 0.333 132 Y C -0.669 175.356 175.900 0.209 0.000 0.968 132 Y CA -0.573 57.701 58.100 0.290 0.000 1.123 132 Y CB 1.739 40.417 38.460 0.364 0.000 1.165 132 Y HN 0.597 nan 8.280 nan 0.000 0.452 133 S N 6.057 121.637 115.700 -0.200 0.000 2.537 133 S HA 0.608 5.078 4.470 -0.001 0.000 0.301 133 S C -1.416 173.029 174.600 -0.257 0.000 1.092 133 S CA -0.934 57.207 58.200 -0.098 0.000 1.048 133 S CB 1.537 64.817 63.200 0.134 0.000 1.053 133 S HN 0.620 nan 8.310 nan 0.000 0.501 134 Q N 0.756 120.552 119.800 -0.008 0.000 2.289 134 Q HA 0.610 4.949 4.340 -0.001 0.000 0.270 134 Q C -0.288 175.842 176.000 0.217 0.000 1.038 134 Q CA -1.214 54.604 55.803 0.025 0.000 0.812 134 Q CB 1.416 30.095 28.738 -0.098 0.000 1.300 134 Q HN 0.666 nan 8.270 nan 0.000 0.427 135 G N 0.881 109.844 108.800 0.271 0.000 2.491 135 G HA2 0.285 4.245 3.960 -0.001 0.000 0.242 135 G HA3 0.285 4.245 3.960 -0.001 0.000 0.242 135 G C 0.563 175.423 174.900 -0.066 0.000 1.266 135 G CA 0.210 45.316 45.100 0.009 0.000 0.844 135 G HN 0.772 nan 8.290 nan 0.000 0.571 136 S N -0.202 115.398 115.700 -0.168 0.000 2.619 136 S HA 0.286 4.755 4.470 -0.001 0.000 0.238 136 S C 0.514 175.047 174.600 -0.111 0.000 1.068 136 S CA 0.048 58.193 58.200 -0.092 0.000 0.926 136 S CB 0.444 63.615 63.200 -0.048 0.000 0.864 136 S HN 0.669 nan 8.310 nan 0.000 0.493 137 K N 0.235 120.527 120.400 -0.178 0.000 2.551 137 K HA 0.525 4.845 4.320 -0.001 0.000 0.269 137 K C -0.180 176.318 176.600 -0.169 0.000 0.949 137 K CA 0.118 56.322 56.287 -0.137 0.000 0.849 137 K CB 1.341 33.779 32.500 -0.104 0.000 1.411 137 K HN 0.591 nan 8.250 nan 0.000 0.432 138 G N 2.698 111.436 108.800 -0.104 0.000 2.760 138 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.246 138 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.246 138 G C -2.142 172.717 174.900 -0.068 0.000 1.359 138 G CA -0.471 44.581 45.100 -0.080 0.000 0.861 138 G HN 0.474 nan 8.290 nan 0.000 0.541 139 P HA 0.012 nan 4.420 nan 0.000 0.219 139 P C 1.741 179.029 177.300 -0.020 0.000 1.146 139 P CA 2.051 65.148 63.100 -0.006 0.000 0.808 139 P CB -0.105 31.616 31.700 0.036 0.000 0.779 140 G N -0.677 108.087 108.800 -0.059 0.000 3.181 140 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.219 140 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.219 140 G C 1.155 176.031 174.900 -0.041 0.000 1.182 140 G CA -0.148 44.929 45.100 -0.038 0.000 0.791 140 G HN 0.232 nan 8.290 nan 0.000 0.537 141 E N 0.730 120.885 120.200 -0.076 0.000 2.147 141 E HA -0.155 4.194 4.350 -0.001 0.000 0.199 141 E C 1.245 177.859 176.600 0.024 0.000 1.005 141 E CA 1.223 57.592 56.400 -0.052 0.000 0.810 141 E CB 0.103 29.775 29.700 -0.046 0.000 0.736 141 E HN 0.397 nan 8.360 nan 0.000 0.460 142 D N -0.376 120.058 120.400 0.058 0.000 2.349 142 D HA -0.035 4.604 4.640 -0.001 0.000 0.215 142 D C 0.258 176.624 176.300 0.110 0.000 1.016 142 D CA -0.015 54.021 54.000 0.061 0.000 0.870 142 D CB -0.031 40.793 40.800 0.040 0.000 0.917 142 D HN 0.017 nan 8.370 nan 0.000 0.524 143 F N 2.414 122.376 119.950 0.021 0.000 2.602 143 F HA 0.030 4.557 4.527 -0.001 0.000 0.367 143 F C 0.361 176.181 175.800 0.033 0.000 1.126 143 F CA 0.243 58.275 58.000 0.053 0.000 1.321 143 F CB 0.389 39.471 39.000 0.136 0.000 1.094 143 F HN -0.330 nan 8.300 nan 0.000 0.594 144 R N 6.840 126.945 120.500 -0.658 0.000 2.538 144 R HA 0.545 4.885 4.340 -0.001 0.000 0.292 144 R C -1.259 174.640 176.300 -0.669 0.000 1.008 144 R CA -0.834 54.971 56.100 -0.492 0.000 0.896 144 R CB 2.035 32.224 30.300 -0.185 0.000 1.187 144 R HN 0.807 nan 8.270 nan 0.000 0.440 145 M N 2.043 121.325 119.600 -0.529 0.000 2.324 145 M HA 0.691 5.170 4.480 -0.001 0.000 0.288 145 M C -1.722 174.571 176.300 -0.012 0.000 1.097 145 M CA -0.460 54.653 55.300 -0.311 0.000 0.928 145 M CB 2.232 34.651 32.600 -0.302 0.000 1.648 145 M HN 0.788 nan 8.290 nan 0.000 0.460 146 A N 2.735 125.552 122.820 -0.006 0.000 2.320 146 A HA 0.928 5.247 4.320 -0.001 0.000 0.334 146 A C -0.813 176.928 177.584 0.263 0.000 1.147 146 A CA -0.480 51.745 52.037 0.314 0.000 0.820 146 A CB 1.364 20.537 19.000 0.288 0.000 1.218 146 A HN 0.780 nan 8.150 nan 0.000 0.482 147 T N 1.578 116.318 114.554 0.309 0.000 2.916 147 T HA 0.468 4.818 4.350 -0.001 0.000 0.298 147 T C -1.164 173.402 174.700 -0.222 0.000 1.031 147 T CA -0.295 61.774 62.100 -0.051 0.000 0.993 147 T CB 1.243 70.030 68.868 -0.135 0.000 1.045 147 T HN 0.616 nan 8.240 nan 0.000 0.454 148 L N 3.900 124.670 121.223 -0.756 0.000 2.265 148 L HA 0.593 4.933 4.340 -0.001 0.000 0.289 148 L C -1.629 174.932 176.870 -0.515 0.000 1.033 148 L CA -0.443 53.989 54.840 -0.679 0.000 0.814 148 L CB 0.042 41.425 42.059 -1.126 0.000 1.203 148 L HN 0.582 nan 8.230 nan 0.000 0.423 149 Y N 3.121 123.342 120.300 -0.132 0.000 2.342 149 Y HA 0.628 5.178 4.550 -0.001 0.000 0.334 149 Y C 0.444 176.495 175.900 0.252 0.000 1.067 149 Y CA -0.060 58.019 58.100 -0.036 0.000 1.128 149 Y CB 2.072 40.259 38.460 -0.454 0.000 1.200 149 Y HN 0.653 nan 8.280 nan 0.000 0.464 150 S N 2.551 118.632 115.700 0.634 0.000 2.542 150 S HA 0.465 4.934 4.470 -0.001 0.000 0.293 150 S C 0.578 175.591 174.600 0.688 0.000 1.089 150 S CA -0.874 57.707 58.200 0.635 0.000 0.961 150 S CB 1.119 64.542 63.200 0.372 0.000 1.062 150 S HN 0.707 nan 8.310 nan 0.000 0.483 151 R N 1.418 122.160 120.500 0.404 0.000 2.276 151 R HA 0.089 4.429 4.340 -0.001 0.000 0.203 151 R C 0.684 177.184 176.300 0.334 0.000 1.017 151 R CA 0.637 56.805 56.100 0.114 0.000 1.010 151 R CB -0.802 29.410 30.300 -0.146 0.000 0.900 151 R HN 0.827 nan 8.270 nan 0.000 0.469 152 T N -3.304 111.431 114.554 0.301 0.000 2.885 152 T HA 0.245 4.595 4.350 -0.001 0.000 0.285 152 T C 0.786 175.440 174.700 -0.077 0.000 1.019 152 T CA -0.812 61.357 62.100 0.115 0.000 1.010 152 T CB 2.666 71.557 68.868 0.039 0.000 1.022 152 T HN -0.048 nan 8.240 nan 0.000 0.466 153 Q N 0.985 120.414 119.800 -0.618 0.000 2.311 153 Q HA 0.035 4.374 4.340 -0.001 0.000 0.203 153 Q C 0.028 175.842 176.000 -0.310 0.000 0.954 153 Q CA 0.748 56.032 55.803 -0.864 0.000 0.885 153 Q CB 0.233 28.150 28.738 -1.369 0.000 0.963 153 Q HN 0.780 nan 8.270 nan 0.000 0.471 154 T N 3.839 118.272 114.554 -0.202 0.000 3.154 154 T HA 0.317 4.666 4.350 -0.001 0.000 0.381 154 T C -2.591 172.068 174.700 -0.067 0.000 1.368 154 T CA -1.289 60.742 62.100 -0.116 0.000 1.155 154 T CB 1.255 70.057 68.868 -0.110 0.000 1.120 154 T HN 0.183 nan 8.240 nan 0.000 0.570 155 P HA 0.112 nan 4.420 nan 0.000 0.267 155 P C 0.314 177.594 177.300 -0.034 0.000 1.205 155 P CA -0.521 62.579 63.100 0.000 0.000 0.765 155 P CB 0.757 32.472 31.700 0.025 0.000 0.828 156 R N 2.088 122.581 120.500 -0.012 0.000 2.811 156 R HA 0.208 4.547 4.340 -0.001 0.000 0.265 156 R C 1.156 177.431 176.300 -0.041 0.000 1.026 156 R CA -0.118 55.967 56.100 -0.025 0.000 1.142 156 R CB -0.403 29.895 30.300 -0.004 0.000 1.027 156 R HN 0.411 nan 8.270 nan 0.000 0.465 157 A N 1.561 124.350 122.820 -0.052 0.000 2.070 157 A HA -0.234 4.085 4.320 -0.001 0.000 0.220 157 A C 2.013 179.576 177.584 -0.036 0.000 1.159 157 A CA 1.654 53.652 52.037 -0.065 0.000 0.656 157 A CB -0.603 18.361 19.000 -0.060 0.000 0.800 157 A HN 0.941 nan 8.150 nan 0.000 0.453 158 E N -0.132 120.056 120.200 -0.021 0.000 2.072 158 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 158 E C 1.808 178.394 176.600 -0.024 0.000 0.985 158 E CA 1.007 57.397 56.400 -0.016 0.000 0.801 158 E CB -0.568 29.124 29.700 -0.013 0.000 0.750 158 E HN 0.465 nan 8.360 nan 0.000 0.452 159 L N 1.022 122.229 121.223 -0.026 0.000 1.990 159 L HA -0.252 4.087 4.340 -0.001 0.000 0.213 159 L C 2.470 179.383 176.870 0.071 0.000 1.072 159 L CA 2.037 56.862 54.840 -0.024 0.000 0.755 159 L CB -0.213 41.860 42.059 0.023 0.000 0.889 159 L HN 0.109 nan 8.230 nan 0.000 0.432 160 K N -0.969 119.464 120.400 0.056 0.000 2.057 160 K HA -0.228 4.091 4.320 -0.001 0.000 0.207 160 K C 2.049 178.790 176.600 0.234 0.000 1.049 160 K CA 1.444 57.814 56.287 0.139 0.000 0.931 160 K CB -0.137 32.216 32.500 -0.246 0.000 0.714 160 K HN 0.112 nan 8.250 nan 0.000 0.440 161 E N 1.470 121.730 120.200 0.100 0.000 2.152 161 E HA -0.141 4.208 4.350 -0.001 0.000 0.192 161 E C 1.805 178.466 176.600 0.101 0.000 0.983 161 E CA 1.182 57.639 56.400 0.096 0.000 0.818 161 E CB 0.100 29.824 29.700 0.040 0.000 0.758 161 E HN 0.150 nan 8.360 nan 0.000 0.467 162 K N -0.691 119.756 120.400 0.078 0.000 2.097 162 K HA -0.155 4.164 4.320 -0.001 0.000 0.205 162 K C 2.016 178.709 176.600 0.154 0.000 1.050 162 K CA 1.201 57.516 56.287 0.048 0.000 0.938 162 K CB -0.332 32.116 32.500 -0.087 0.000 0.718 162 K HN 0.203 nan 8.250 nan 0.000 0.442 163 F N 2.132 122.131 119.950 0.081 0.000 2.146 163 F HA -0.147 4.380 4.527 -0.001 0.000 0.298 163 F C 1.993 177.895 175.800 0.170 0.000 1.096 163 F CA 1.840 59.940 58.000 0.167 0.000 1.275 163 F CB -0.651 38.456 39.000 0.179 0.000 1.008 163 F HN -0.019 nan 8.300 nan 0.000 0.480 164 T N 0.555 115.142 114.554 0.054 0.000 2.759 164 T HA -0.161 4.188 4.350 -0.001 0.000 0.269 164 T C 2.201 176.838 174.700 -0.105 0.000 1.042 164 T CA 1.411 63.455 62.100 -0.094 0.000 1.140 164 T CB -0.788 68.135 68.868 0.090 0.000 0.864 164 T HN 0.359 nan 8.240 nan 0.000 0.455 165 A N 0.869 123.685 122.820 -0.007 0.000 1.968 165 A HA 0.081 4.400 4.320 -0.001 0.000 0.217 165 A C 1.962 179.562 177.584 0.027 0.000 1.169 165 A CA 0.890 52.931 52.037 0.006 0.000 0.638 165 A CB -0.811 18.209 19.000 0.033 0.000 0.812 165 A HN 0.477 nan 8.150 nan 0.000 0.446 166 F N 0.620 120.509 119.950 -0.102 0.000 2.134 166 F HA -0.207 4.319 4.527 -0.001 0.000 0.299 166 F C 2.300 178.020 175.800 -0.134 0.000 1.097 166 F CA 1.414 59.356 58.000 -0.096 0.000 1.264 166 F CB -0.806 38.172 39.000 -0.037 0.000 1.001 166 F HN 0.291 nan 8.300 nan 0.000 0.479 167 C N 0.758 119.794 119.300 -0.440 0.000 2.432 167 C HA -0.143 4.317 4.460 -0.001 0.000 0.277 167 C C 2.668 177.554 174.990 -0.174 0.000 1.249 167 C CA 1.282 60.040 59.018 -0.433 0.000 1.725 167 C CB -1.167 26.217 27.740 -0.594 0.000 2.028 167 C HN 0.421 nan 8.230 nan 0.000 0.477 168 K N 1.007 121.312 120.400 -0.160 0.000 2.209 168 K HA -0.062 4.258 4.320 -0.001 0.000 0.204 168 K C 2.030 178.549 176.600 -0.136 0.000 1.048 168 K CA 1.327 57.550 56.287 -0.107 0.000 0.940 168 K CB -0.209 32.246 32.500 -0.075 0.000 0.729 168 K HN 0.508 nan 8.250 nan 0.000 0.451 169 A N 0.518 123.238 122.820 -0.166 0.000 2.066 169 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 169 A C 1.465 178.889 177.584 -0.267 0.000 1.157 169 A CA 0.965 52.902 52.037 -0.168 0.000 0.670 169 A CB 0.012 18.956 19.000 -0.094 0.000 0.804 169 A HN 0.144 nan 8.150 nan 0.000 0.453 170 Q N -1.002 118.564 119.800 -0.390 0.000 2.320 170 Q HA 0.222 4.561 4.340 -0.001 0.000 0.201 170 Q C 1.035 176.736 176.000 -0.498 0.000 0.910 170 Q CA 0.526 56.030 55.803 -0.499 0.000 0.946 170 Q CB -0.335 28.029 28.738 -0.625 0.000 1.062 170 Q HN 0.909 nan 8.270 nan 0.000 0.503 171 G N 1.086 109.694 108.800 -0.320 0.000 2.176 171 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.252 171 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.252 171 G C -0.358 174.383 174.900 -0.265 0.000 1.024 171 G CA -0.202 44.742 45.100 -0.260 0.000 0.755 171 G HN 0.263 nan 8.290 nan 0.000 0.507 172 F N 1.786 121.618 119.950 -0.197 0.000 2.412 172 F HA 0.500 5.027 4.527 -0.001 0.000 0.348 172 F C 1.579 177.288 175.800 -0.152 0.000 1.102 172 F CA 0.333 58.225 58.000 -0.179 0.000 1.196 172 F CB 1.034 39.895 39.000 -0.233 0.000 1.144 172 F HN 0.214 nan 8.300 nan 0.000 0.541 173 T N -0.817 113.790 114.554 0.088 0.000 2.882 173 T HA 0.156 4.506 4.350 -0.001 0.000 0.287 173 T C 1.080 175.784 174.700 0.008 0.000 1.014 173 T CA -0.665 61.449 62.100 0.023 0.000 1.049 173 T CB 1.293 70.165 68.868 0.008 0.000 1.001 173 T HN 0.611 nan 8.240 nan 0.000 0.525 174 E N 1.059 121.253 120.200 -0.009 0.000 2.130 174 E HA -0.199 4.151 4.350 -0.001 0.000 0.196 174 E C 1.427 178.014 176.600 -0.021 0.000 0.998 174 E CA 2.264 58.654 56.400 -0.016 0.000 0.806 174 E CB -0.713 28.985 29.700 -0.003 0.000 0.738 174 E HN 0.941 nan 8.360 nan 0.000 0.459 175 D N -1.752 118.642 120.400 -0.010 0.000 2.371 175 D HA -0.106 4.534 4.640 -0.001 0.000 0.221 175 D C 1.404 177.691 176.300 -0.022 0.000 0.986 175 D CA 1.299 55.294 54.000 -0.009 0.000 0.899 175 D CB -0.290 40.510 40.800 0.001 0.000 0.902 175 D HN 0.279 nan 8.370 nan 0.000 0.530 176 T N -2.028 112.508 114.554 -0.030 0.000 3.069 176 T HA 0.217 4.567 4.350 -0.001 0.000 0.252 176 T C 0.531 175.127 174.700 -0.173 0.000 1.053 176 T CA -0.506 61.559 62.100 -0.057 0.000 0.964 176 T CB -0.351 68.537 68.868 0.033 0.000 1.005 176 T HN 0.081 nan 8.240 nan 0.000 0.532 177 I N 2.124 122.587 120.570 -0.178 0.000 2.331 177 I HA 0.493 4.662 4.170 -0.001 0.000 0.292 177 I C -0.789 175.191 176.117 -0.229 0.000 0.998 177 I CA -1.096 60.042 61.300 -0.269 0.000 1.267 177 I CB 1.839 39.666 38.000 -0.288 0.000 1.386 177 I HN -0.065 nan 8.210 nan 0.000 0.476 178 V N 6.829 126.574 119.914 -0.283 0.000 2.531 178 V HA 0.365 4.484 4.120 -0.001 0.000 0.301 178 V C -0.497 175.381 176.094 -0.360 0.000 1.034 178 V CA -0.642 61.527 62.300 -0.218 0.000 0.865 178 V CB 1.554 33.294 31.823 -0.137 0.000 0.995 178 V HN 0.368 nan 8.190 nan 0.000 0.424 179 F N 4.593 124.551 119.950 0.013 0.000 2.424 179 F HA 0.471 4.998 4.527 -0.001 0.000 0.356 179 F C 0.491 176.269 175.800 -0.036 0.000 1.110 179 F CA -0.282 57.710 58.000 -0.013 0.000 1.161 179 F CB 0.864 39.865 39.000 0.001 0.000 1.115 179 F HN 0.239 nan 8.300 nan 0.000 0.507 180 L N 5.843 127.105 121.223 0.065 0.000 2.397 180 L HA 0.292 4.632 4.340 -0.001 0.000 0.271 180 L C -2.025 174.869 176.870 0.040 0.000 1.148 180 L CA -1.949 52.898 54.840 0.012 0.000 0.825 180 L CB 0.310 42.346 42.059 -0.038 0.000 1.117 180 L HN 0.365 nan 8.230 nan 0.000 0.456 181 P HA 0.156 nan 4.420 nan 0.000 0.274 181 P C -1.199 176.124 177.300 0.038 0.000 1.231 181 P CA -0.467 62.650 63.100 0.028 0.000 0.790 181 P CB 0.697 32.409 31.700 0.019 0.000 0.951 182 Q N 0.086 119.905 119.800 0.033 0.000 2.399 182 Q HA 0.650 4.989 4.340 -0.001 0.000 0.276 182 Q C -0.500 175.523 176.000 0.037 0.000 1.098 182 Q CA -0.397 55.431 55.803 0.041 0.000 0.827 182 Q CB 2.394 31.134 28.738 0.002 0.000 1.386 182 Q HN 0.363 nan 8.270 nan 0.000 0.443 183 T N -0.517 114.071 114.554 0.057 0.000 2.903 183 T HA 0.303 4.652 4.350 -0.001 0.000 0.299 183 T C -0.550 174.179 174.700 0.048 0.000 1.093 183 T CA -0.403 61.724 62.100 0.046 0.000 1.002 183 T CB 1.061 69.965 68.868 0.059 0.000 1.127 183 T HN 0.303 nan 8.240 nan 0.000 0.488 184 D N 1.515 121.932 120.400 0.029 0.000 2.350 184 D HA 0.228 4.868 4.640 -0.001 0.000 0.213 184 D C 0.457 176.781 176.300 0.040 0.000 1.031 184 D CA 0.414 54.433 54.000 0.031 0.000 0.861 184 D CB 0.436 41.241 40.800 0.007 0.000 0.926 184 D HN 0.447 nan 8.370 nan 0.000 0.520 185 K N -0.813 119.608 120.400 0.036 0.000 2.149 185 K HA 0.194 4.514 4.320 -0.001 0.000 0.245 185 K C 0.698 177.318 176.600 0.033 0.000 1.024 185 K CA -0.182 56.121 56.287 0.027 0.000 0.899 185 K CB 1.013 33.524 32.500 0.017 0.000 1.038 185 K HN -0.036 nan 8.250 nan 0.000 0.496 186 c N -0.005 118.604 118.600 0.013 0.000 4.657 186 c HA -0.121 4.448 4.570 -0.001 0.000 0.259 186 c C -0.117 173.980 174.090 0.011 0.000 1.235 186 c CA -0.219 56.109 56.329 -0.001 0.000 1.733 186 c CB -2.250 40.256 42.510 -0.008 0.000 1.495 186 c HN 0.770 nan 8.230 nan 0.000 0.704 187 M N 1.496 121.110 119.600 0.024 0.000 2.208 187 M HA 0.533 5.012 4.480 -0.001 0.000 0.352 187 M C 0.149 176.458 176.300 0.014 0.000 1.137 187 M CA 0.913 56.233 55.300 0.033 0.000 1.091 187 M CB 0.473 33.111 32.600 0.064 0.000 1.309 187 M HN 0.420 nan 8.290 nan 0.000 0.408 188 T N 0.000 114.554 114.554 0.000 0.000 3.816 188 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 188 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 188 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 188 T HN 0.000 nan 8.240 nan 0.000 0.658