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 3l8h_1_B DATA FIRST_RESID 2 DATA SEQUENCE KLIILDRDGV VNQDSDAFVK SPDEWIALPG SLQAIARLTQ ADWTVVLATN DATA SEQUENCE QSGLARGLFD TATLNAIHDK XHRALAQXGG VVDAIFXCPH GPDDGCACRK DATA SEQUENCE PLPGXYRDIA RRYDVDLAGV PAVGDSLRDL QAAAQAGCAP WLVQTGNGRK DATA SEQUENCE TLAQGGLPEG TRVCEDLAAV AEQLLQEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.372 176.600 -0.380 0.000 0.988 2 K CA 0.000 55.897 56.287 -0.651 0.000 0.838 2 K CB 0.000 31.648 32.500 -1.420 0.000 1.064 3 L N 4.241 125.360 121.223 -0.172 0.000 2.307 3 L HA 0.631 4.967 4.340 -0.008 0.000 0.282 3 L C -0.852 176.141 176.870 0.205 0.000 1.051 3 L CA -0.344 54.479 54.840 -0.028 0.000 0.804 3 L CB 1.098 43.072 42.059 -0.142 0.000 1.197 3 L HN 0.694 nan 8.230 nan 0.000 0.431 4 I N 5.425 126.117 120.570 0.203 0.000 2.582 4 I HA 0.492 4.658 4.170 -0.008 0.000 0.292 4 I C -1.258 174.875 176.117 0.026 0.000 1.066 4 I CA -0.648 60.723 61.300 0.118 0.000 1.053 4 I CB 1.612 39.613 38.000 0.001 0.000 1.241 4 I HN 0.590 nan 8.210 nan 0.000 0.421 5 I N 7.786 128.375 120.570 0.032 0.000 2.378 5 I HA 0.394 4.559 4.170 -0.008 0.000 0.291 5 I C -0.852 175.297 176.117 0.054 0.000 0.992 5 I CA -0.608 60.715 61.300 0.039 0.000 1.154 5 I CB 1.601 39.656 38.000 0.090 0.000 1.315 5 I HN 0.351 nan 8.210 nan 0.000 0.448 6 L N 4.839 126.083 121.223 0.036 0.000 2.341 6 L HA 0.457 4.792 4.340 -0.008 0.000 0.278 6 L C -0.335 176.579 176.870 0.073 0.000 1.005 6 L CA -0.803 54.064 54.840 0.045 0.000 0.818 6 L CB 1.880 43.949 42.059 0.017 0.000 1.259 6 L HN 0.509 nan 8.230 nan 0.000 0.418 7 D N 1.222 121.684 120.400 0.103 0.000 2.368 7 D HA 0.096 4.731 4.640 -0.008 0.000 0.240 7 D C 0.754 177.109 176.300 0.092 0.000 1.169 7 D CA 0.169 54.235 54.000 0.111 0.000 0.906 7 D CB 1.353 42.227 40.800 0.123 0.000 1.187 7 D HN 0.439 nan 8.370 nan 0.000 0.435 8 R N 0.609 121.176 120.500 0.112 0.000 1.986 8 R HA 0.052 4.387 4.340 -0.008 0.000 0.208 8 R C -0.294 176.073 176.300 0.112 0.000 1.376 8 R CA -0.105 56.077 56.100 0.137 0.000 1.075 8 R CB -0.094 30.325 30.300 0.198 0.000 0.925 8 R HN 0.522 nan 8.270 nan 0.000 0.475 9 D N -0.057 120.411 120.400 0.114 0.000 2.487 9 D HA 0.139 4.775 4.640 -0.008 0.000 0.243 9 D C 0.710 177.022 176.300 0.019 0.000 1.154 9 D CA 1.601 55.633 54.000 0.055 0.000 0.876 9 D CB 0.914 41.753 40.800 0.065 0.000 1.161 9 D HN 0.690 nan 8.370 nan 0.000 0.478 10 G N 0.841 109.626 108.800 -0.025 0.000 2.199 10 G HA2 -0.290 3.665 3.960 -0.008 0.000 0.254 10 G HA3 -0.290 3.665 3.960 -0.008 0.000 0.254 10 G C 0.844 175.732 174.900 -0.019 0.000 0.982 10 G CA 0.385 45.468 45.100 -0.027 0.000 0.632 10 G HN 0.461 nan 8.290 nan 0.000 0.529 11 V N -0.869 119.039 119.914 -0.010 0.000 3.054 11 V HA 0.177 4.292 4.120 -0.008 0.000 0.227 11 V C 2.396 178.477 176.094 -0.023 0.000 1.252 11 V CA 1.290 63.587 62.300 -0.005 0.000 1.279 11 V CB 0.282 32.119 31.823 0.023 0.000 1.118 11 V HN 0.181 nan 8.190 nan 0.000 0.504 12 V N 1.935 121.846 119.914 -0.005 0.000 2.426 12 V HA 0.122 4.237 4.120 -0.008 0.000 0.242 12 V C 0.755 176.771 176.094 -0.131 0.000 1.036 12 V CA 1.368 63.668 62.300 -0.001 0.000 1.044 12 V CB -0.463 31.431 31.823 0.119 0.000 0.688 12 V HN 0.777 nan 8.190 nan 0.000 0.462 13 N N -0.210 118.365 118.700 -0.209 0.000 2.453 13 N HA 0.239 4.974 4.740 -0.008 0.000 0.290 13 N C -0.791 174.529 175.510 -0.316 0.000 1.250 13 N CA -0.750 51.993 53.050 -0.512 0.000 0.815 13 N CB 1.465 39.278 38.487 -1.123 0.000 1.381 13 N HN 0.250 nan 8.380 nan 0.000 0.510 14 Q N 0.515 120.112 119.800 -0.338 0.000 2.300 14 Q HA 0.027 4.362 4.340 -0.008 0.000 0.280 14 Q C -0.094 175.820 176.000 -0.143 0.000 1.033 14 Q CA 0.034 55.718 55.803 -0.198 0.000 0.903 14 Q CB 0.536 29.168 28.738 -0.177 0.000 1.195 14 Q HN 0.575 nan 8.270 nan 0.000 0.386 15 D N 0.747 121.092 120.400 -0.092 0.000 2.357 15 D HA 0.079 4.714 4.640 -0.008 0.000 0.242 15 D C -0.572 175.688 176.300 -0.066 0.000 1.153 15 D CA -0.205 53.755 54.000 -0.065 0.000 0.918 15 D CB 1.343 42.110 40.800 -0.056 0.000 1.181 15 D HN 0.306 nan 8.370 nan 0.000 0.435 16 S N -0.222 115.439 115.700 -0.065 0.000 2.571 16 S HA 0.198 4.663 4.470 -0.008 0.000 0.284 16 S C 0.030 174.567 174.600 -0.105 0.000 1.128 16 S CA -0.750 57.416 58.200 -0.058 0.000 0.970 16 S CB 1.490 64.682 63.200 -0.012 0.000 1.039 16 S HN 0.294 nan 8.310 nan 0.000 0.485 17 D N 3.381 123.729 120.400 -0.086 0.000 2.263 17 D HA 0.024 4.659 4.640 -0.008 0.000 0.208 17 D C 1.502 177.732 176.300 -0.118 0.000 0.971 17 D CA 1.405 55.338 54.000 -0.112 0.000 0.867 17 D CB 0.016 40.782 40.800 -0.057 0.000 0.929 17 D HN 0.600 nan 8.370 nan 0.000 0.492 18 A N -0.731 122.075 122.820 -0.023 0.000 2.423 18 A HA 0.345 4.660 4.320 -0.008 0.000 0.246 18 A C -0.172 177.609 177.584 0.329 0.000 1.278 18 A CA -0.362 51.749 52.037 0.124 0.000 0.903 18 A CB -0.539 18.531 19.000 0.117 0.000 0.997 18 A HN 0.103 nan 8.150 nan 0.000 0.510 19 F N -3.554 116.438 119.950 0.070 0.000 2.183 19 F HA -0.188 4.334 4.527 -0.008 0.000 0.318 19 F C 0.077 175.930 175.800 0.088 0.000 1.277 19 F CA 0.143 58.208 58.000 0.107 0.000 0.914 19 F CB -0.471 38.631 39.000 0.170 0.000 4.133 19 F HN -0.118 nan 8.300 nan 0.000 0.140 20 V N 3.071 123.150 119.914 0.275 0.000 2.353 20 V HA 0.221 4.337 4.120 -0.008 0.000 0.264 20 V C 0.544 176.632 176.094 -0.009 0.000 1.049 20 V CA -0.235 62.139 62.300 0.123 0.000 0.896 20 V CB 1.303 33.192 31.823 0.110 0.000 1.025 20 V HN 0.691 nan 8.190 nan 0.000 0.475 21 K N 2.628 123.017 120.400 -0.017 0.000 2.374 21 K HA 0.281 4.596 4.320 -0.008 0.000 0.202 21 K C 0.381 176.858 176.600 -0.204 0.000 1.040 21 K CA 0.121 56.352 56.287 -0.093 0.000 1.085 21 K CB 0.897 33.510 32.500 0.189 0.000 0.873 21 K HN 0.733 nan 8.250 nan 0.000 0.539 22 S N -1.347 114.256 115.700 -0.162 0.000 2.587 22 S HA 0.282 4.747 4.470 -0.008 0.000 0.269 22 S C -2.760 171.799 174.600 -0.067 0.000 1.154 22 S CA -1.164 56.964 58.200 -0.120 0.000 0.824 22 S CB 1.774 64.951 63.200 -0.039 0.000 1.118 22 S HN -0.303 nan 8.310 nan 0.000 0.462 23 P HA -0.055 nan 4.420 nan 0.000 0.216 23 P C 0.605 177.952 177.300 0.079 0.000 1.150 23 P CA 1.367 64.463 63.100 -0.007 0.000 0.837 23 P CB -0.101 31.571 31.700 -0.047 0.000 0.786 24 D N -0.528 119.899 120.400 0.044 0.000 2.218 24 D HA -0.146 4.489 4.640 -0.008 0.000 0.204 24 D C 1.552 177.890 176.300 0.063 0.000 0.976 24 D CA 1.013 55.045 54.000 0.053 0.000 0.853 24 D CB -0.398 40.419 40.800 0.029 0.000 0.939 24 D HN 0.384 nan 8.370 nan 0.000 0.481 25 E N -1.091 119.147 120.200 0.064 0.000 2.478 25 E HA -0.036 4.309 4.350 -0.008 0.000 0.194 25 E C 0.131 176.778 176.600 0.078 0.000 1.045 25 E CA -0.340 56.092 56.400 0.054 0.000 0.868 25 E CB 0.176 29.902 29.700 0.044 0.000 0.885 25 E HN 0.270 nan 8.360 nan 0.000 0.505 26 W N 1.898 123.165 121.300 -0.055 0.000 2.387 26 W HA 0.347 5.005 4.660 -0.002 0.000 0.310 26 W C -0.807 175.692 176.519 -0.034 0.000 1.181 26 W CA -0.083 57.233 57.345 -0.049 0.000 1.333 26 W CB 0.301 29.720 29.460 -0.068 0.000 1.286 26 W HN -0.177 nan 8.180 nan 0.000 0.455 27 I N 6.557 126.809 120.570 -0.531 0.000 2.478 27 I HA 0.363 4.528 4.170 -0.008 0.000 0.287 27 I C 0.385 176.052 176.117 -0.751 0.000 1.042 27 I CA -1.206 59.823 61.300 -0.452 0.000 1.067 27 I CB 1.407 39.271 38.000 -0.227 0.000 1.233 27 I HN 0.486 nan 8.210 nan 0.000 0.431 28 A N 7.178 129.575 122.820 -0.705 0.000 2.498 28 A HA 0.432 4.747 4.320 -0.008 0.000 0.239 28 A C -0.073 177.324 177.584 -0.312 0.000 1.068 28 A CA -0.049 51.648 52.037 -0.566 0.000 0.766 28 A CB 0.192 19.039 19.000 -0.256 0.000 1.003 28 A HN 0.710 nan 8.150 nan 0.000 0.497 29 L N 3.048 124.119 121.223 -0.254 0.000 2.439 29 L HA 0.226 4.561 4.340 -0.008 0.000 0.269 29 L C -1.862 174.945 176.870 -0.104 0.000 1.179 29 L CA -1.629 53.118 54.840 -0.155 0.000 0.828 29 L CB 0.435 42.419 42.059 -0.125 0.000 1.106 29 L HN 0.468 nan 8.230 nan 0.000 0.467 30 P HA 0.001 nan 4.420 nan 0.000 0.261 30 P C 0.696 177.968 177.300 -0.047 0.000 1.183 30 P CA 0.940 64.007 63.100 -0.054 0.000 0.761 30 P CB 0.593 32.266 31.700 -0.045 0.000 0.785 31 G N 2.597 111.374 108.800 -0.038 0.000 2.205 31 G HA2 -0.331 3.624 3.960 -0.008 0.000 0.261 31 G HA3 -0.331 3.624 3.960 -0.008 0.000 0.261 31 G C 1.515 176.392 174.900 -0.037 0.000 0.980 31 G CA 0.617 45.697 45.100 -0.034 0.000 0.632 31 G HN 0.465 nan 8.290 nan 0.000 0.533 32 S N 0.008 115.683 115.700 -0.041 0.000 2.368 32 S HA 0.113 4.578 4.470 -0.008 0.000 0.224 32 S C 2.377 176.969 174.600 -0.013 0.000 1.029 32 S CA 1.343 59.521 58.200 -0.037 0.000 0.988 32 S CB -0.199 62.974 63.200 -0.046 0.000 0.838 32 S HN 0.468 nan 8.310 nan 0.000 0.462 33 L N 1.222 122.450 121.223 0.009 0.000 2.093 33 L HA -0.120 4.216 4.340 -0.008 0.000 0.208 33 L C 2.768 179.648 176.870 0.015 0.000 1.085 33 L CA 1.270 56.134 54.840 0.040 0.000 0.755 33 L CB -0.536 41.567 42.059 0.073 0.000 0.904 33 L HN 0.388 nan 8.230 nan 0.000 0.435 34 Q N 0.340 120.139 119.800 -0.001 0.000 2.119 34 Q HA -0.190 4.145 4.340 -0.008 0.000 0.201 34 Q C 2.273 178.255 176.000 -0.030 0.000 0.972 34 Q CA 1.606 57.403 55.803 -0.010 0.000 0.847 34 Q CB -0.013 28.718 28.738 -0.013 0.000 0.903 34 Q HN 0.473 nan 8.270 nan 0.000 0.433 35 A N 0.793 123.585 122.820 -0.046 0.000 1.877 35 A HA -0.170 4.145 4.320 -0.008 0.000 0.216 35 A C 1.993 179.520 177.584 -0.094 0.000 1.186 35 A CA 1.433 53.420 52.037 -0.083 0.000 0.620 35 A CB -0.674 18.267 19.000 -0.098 0.000 0.822 35 A HN 0.499 nan 8.150 nan 0.000 0.443 36 I N -0.274 120.260 120.570 -0.060 0.000 2.286 36 I HA -0.276 3.889 4.170 -0.008 0.000 0.248 36 I C 2.949 179.051 176.117 -0.025 0.000 1.115 36 I CA 0.997 62.270 61.300 -0.045 0.000 1.392 36 I CB -0.318 37.681 38.000 -0.002 0.000 1.065 36 I HN 0.365 nan 8.210 nan 0.000 0.418 37 A N 0.944 123.758 122.820 -0.010 0.000 1.902 37 A HA -0.198 4.117 4.320 -0.008 0.000 0.217 37 A C 2.399 179.981 177.584 -0.004 0.000 1.181 37 A CA 1.432 53.472 52.037 0.004 0.000 0.623 37 A CB -0.545 18.461 19.000 0.010 0.000 0.818 37 A HN 0.303 nan 8.150 nan 0.000 0.443 38 R N -0.564 119.919 120.500 -0.028 0.000 2.083 38 R HA -0.088 4.247 4.340 -0.008 0.000 0.237 38 R C 2.070 178.349 176.300 -0.035 0.000 1.137 38 R CA 1.591 57.672 56.100 -0.033 0.000 0.951 38 R CB -0.588 29.676 30.300 -0.060 0.000 0.851 38 R HN 0.509 nan 8.270 nan 0.000 0.434 39 L N -0.139 121.025 121.223 -0.098 0.000 2.046 39 L HA -0.159 4.177 4.340 -0.008 0.000 0.208 39 L C 2.395 179.328 176.870 0.105 0.000 1.077 39 L CA 1.345 56.108 54.840 -0.129 0.000 0.747 39 L CB -0.619 41.243 42.059 -0.329 0.000 0.896 39 L HN 0.222 nan 8.230 nan 0.000 0.432 40 T N -0.914 113.680 114.554 0.067 0.000 2.746 40 T HA -0.242 4.103 4.350 -0.008 0.000 0.267 40 T C 1.880 176.635 174.700 0.091 0.000 1.039 40 T CA 1.338 63.493 62.100 0.091 0.000 1.142 40 T CB -0.182 68.720 68.868 0.057 0.000 0.866 40 T HN 0.381 nan 8.240 nan 0.000 0.444 41 Q N 0.476 120.318 119.800 0.069 0.000 2.224 41 Q HA 0.110 4.445 4.340 -0.008 0.000 0.203 41 Q C 2.049 178.098 176.000 0.083 0.000 0.970 41 Q CA 1.075 56.914 55.803 0.060 0.000 0.865 41 Q CB -0.093 28.668 28.738 0.039 0.000 0.922 41 Q HN 0.486 nan 8.270 nan 0.000 0.445 42 A N 0.542 123.445 122.820 0.138 0.000 2.370 42 A HA 0.055 4.371 4.320 -0.008 0.000 0.238 42 A C -0.460 177.241 177.584 0.196 0.000 1.289 42 A CA -0.024 52.126 52.037 0.187 0.000 0.885 42 A CB 0.234 19.397 19.000 0.271 0.000 0.961 42 A HN 0.257 nan 8.150 nan 0.000 0.499 43 D N -2.175 118.310 120.400 0.141 0.000 2.907 43 D HA -0.149 4.486 4.640 -0.008 0.000 0.226 43 D C -0.760 175.548 176.300 0.013 0.000 1.141 43 D CA 1.072 55.104 54.000 0.054 0.000 0.779 43 D CB -1.831 38.958 40.800 -0.017 0.000 1.095 43 D HN 0.680 nan 8.370 nan 0.000 0.430 44 W N 0.542 121.820 121.300 -0.036 0.000 2.251 44 W HA 0.392 5.046 4.660 -0.009 0.000 0.329 44 W C 0.986 177.471 176.519 -0.056 0.000 1.234 44 W CA -0.080 57.232 57.345 -0.054 0.000 1.228 44 W CB 0.796 30.216 29.460 -0.066 0.000 1.135 44 W HN -0.298 nan 8.180 nan 0.000 0.576 45 T N 2.758 117.387 114.554 0.126 0.000 2.733 45 T HA 0.403 4.748 4.350 -0.008 0.000 0.294 45 T C -0.553 174.177 174.700 0.050 0.000 0.956 45 T CA -0.527 61.594 62.100 0.035 0.000 0.987 45 T CB 0.469 69.272 68.868 -0.108 0.000 0.920 45 T HN 0.075 nan 8.240 nan 0.000 0.470 46 V N 4.950 124.899 119.914 0.057 0.000 2.370 46 V HA 0.505 4.620 4.120 -0.008 0.000 0.283 46 V C -0.120 176.001 176.094 0.045 0.000 1.023 46 V CA -0.608 61.718 62.300 0.044 0.000 0.857 46 V CB 1.556 33.402 31.823 0.038 0.000 0.985 46 V HN 0.657 nan 8.190 nan 0.000 0.443 47 V N 6.209 126.142 119.914 0.033 0.000 2.656 47 V HA 0.510 4.626 4.120 -0.008 0.000 0.307 47 V C -0.213 175.920 176.094 0.066 0.000 1.051 47 V CA -0.636 61.716 62.300 0.086 0.000 0.893 47 V CB 2.134 34.007 31.823 0.083 0.000 0.999 47 V HN 0.632 nan 8.190 nan 0.000 0.426 48 L N 3.421 124.700 121.223 0.093 0.000 2.357 48 L HA 0.855 5.190 4.340 -0.008 0.000 0.273 48 L C 0.213 177.126 176.870 0.072 0.000 1.080 48 L CA -0.485 54.388 54.840 0.055 0.000 0.803 48 L CB 1.570 43.634 42.059 0.007 0.000 1.174 48 L HN 0.751 nan 8.230 nan 0.000 0.443 49 A N 1.484 124.305 122.820 0.001 0.000 2.375 49 A HA 0.618 4.934 4.320 -0.008 0.000 0.291 49 A C -0.529 177.079 177.584 0.040 0.000 1.160 49 A CA -0.390 51.609 52.037 -0.064 0.000 0.747 49 A CB 1.579 20.297 19.000 -0.471 0.000 1.170 49 A HN 0.589 nan 8.150 nan 0.000 0.458 50 T N 1.898 116.509 114.554 0.095 0.000 2.921 50 T HA 0.434 4.779 4.350 -0.008 0.000 0.297 50 T C -0.988 173.805 174.700 0.156 0.000 1.013 50 T CA -0.617 61.566 62.100 0.138 0.000 0.990 50 T CB 0.504 69.470 68.868 0.163 0.000 1.023 50 T HN 0.512 nan 8.240 nan 0.000 0.447 51 N N 4.081 122.879 118.700 0.163 0.000 2.442 51 N HA 0.251 4.987 4.740 -0.008 0.000 0.265 51 N C -0.299 175.327 175.510 0.194 0.000 1.138 51 N CA -0.018 53.132 53.050 0.168 0.000 0.956 51 N CB 0.847 39.431 38.487 0.162 0.000 1.067 51 N HN 0.507 nan 8.380 nan 0.000 0.474 52 Q N 0.763 120.672 119.800 0.181 0.000 2.831 52 Q HA 0.112 4.447 4.340 -0.008 0.000 0.366 52 Q C 0.506 176.580 176.000 0.124 0.000 0.899 52 Q CA -0.128 55.808 55.803 0.220 0.000 0.987 52 Q CB 0.276 29.161 28.738 0.244 0.000 1.382 52 Q HN 0.677 nan 8.270 nan 0.000 0.403 53 S N -1.824 113.964 115.700 0.145 0.000 2.547 53 S HA -0.082 4.383 4.470 -0.008 0.000 0.235 53 S C 1.736 176.242 174.600 -0.156 0.000 0.980 53 S CA 0.946 59.172 58.200 0.042 0.000 0.941 53 S CB -0.047 63.231 63.200 0.131 0.000 0.763 53 S HN 0.531 nan 8.310 nan 0.000 0.532 54 G N 2.120 110.793 108.800 -0.213 0.000 2.475 54 G HA2 -0.121 3.834 3.960 -0.008 0.000 0.220 54 G HA3 -0.121 3.834 3.960 -0.008 0.000 0.220 54 G C 1.326 175.650 174.900 -0.959 0.000 1.125 54 G CA 0.990 45.685 45.100 -0.674 0.000 0.755 54 G HN 0.542 nan 8.290 nan 0.000 0.565 55 L N 0.477 121.258 121.223 -0.737 0.000 1.994 55 L HA -0.057 4.278 4.340 -0.008 0.000 0.208 55 L C 3.423 180.085 176.870 -0.347 0.000 1.071 55 L CA 1.148 55.657 54.840 -0.553 0.000 0.745 55 L CB -0.484 41.398 42.059 -0.295 0.000 0.892 55 L HN 0.297 nan 8.230 nan 0.000 0.431 56 A N 0.102 122.777 122.820 -0.242 0.000 1.972 56 A HA -0.194 4.121 4.320 -0.008 0.000 0.219 56 A C 2.264 179.748 177.584 -0.168 0.000 1.169 56 A CA 1.476 53.424 52.037 -0.148 0.000 0.635 56 A CB -0.479 18.483 19.000 -0.064 0.000 0.810 56 A HN 0.375 nan 8.150 nan 0.000 0.446 57 R N -1.347 119.005 120.500 -0.247 0.000 2.313 57 R HA 0.202 4.537 4.340 -0.008 0.000 0.199 57 R C 1.204 177.355 176.300 -0.249 0.000 0.958 57 R CA 0.478 56.432 56.100 -0.244 0.000 1.047 57 R CB -0.151 29.943 30.300 -0.344 0.000 0.955 57 R HN 0.661 nan 8.270 nan 0.000 0.481 58 G N 1.240 109.870 108.800 -0.283 0.000 2.198 58 G HA2 -0.263 3.692 3.960 -0.008 0.000 0.260 58 G HA3 -0.263 3.692 3.960 -0.008 0.000 0.260 58 G C 0.579 175.337 174.900 -0.237 0.000 1.025 58 G CA 0.086 45.046 45.100 -0.232 0.000 0.769 58 G HN 0.291 nan 8.290 nan 0.000 0.507 59 L N -1.704 119.299 121.223 -0.366 0.000 2.240 59 L HA 0.360 4.696 4.340 -0.008 0.000 0.211 59 L C 1.266 178.123 176.870 -0.021 0.000 1.106 59 L CA 1.182 55.892 54.840 -0.217 0.000 0.793 59 L CB -0.297 41.605 42.059 -0.261 0.000 0.927 59 L HN 0.578 nan 8.230 nan 0.000 0.446 60 F N -2.370 117.527 119.950 -0.088 0.000 2.773 60 F HA 0.509 5.030 4.527 -0.009 0.000 0.314 60 F C -1.368 174.394 175.800 -0.064 0.000 1.160 60 F CA -1.843 56.118 58.000 -0.064 0.000 0.920 60 F CB 0.549 39.516 39.000 -0.055 0.000 1.323 60 F HN -0.167 nan 8.300 nan 0.000 0.457 61 D N -1.119 119.399 120.400 0.196 0.000 2.494 61 D HA 0.389 5.024 4.640 -0.008 0.000 0.259 61 D C 0.608 176.996 176.300 0.148 0.000 1.109 61 D CA -0.534 53.515 54.000 0.081 0.000 1.040 61 D CB 0.744 41.564 40.800 0.034 0.000 1.175 61 D HN 0.573 nan 8.370 nan 0.000 0.584 62 T N -0.538 114.053 114.554 0.062 0.000 2.788 62 T HA -0.058 4.287 4.350 -0.008 0.000 0.268 62 T C 1.836 176.557 174.700 0.035 0.000 1.044 62 T CA 1.724 63.857 62.100 0.055 0.000 1.139 62 T CB -0.492 68.386 68.868 0.017 0.000 0.867 62 T HN 0.575 nan 8.240 nan 0.000 0.454 63 A N 1.247 124.081 122.820 0.023 0.000 1.933 63 A HA -0.126 4.189 4.320 -0.008 0.000 0.218 63 A C 2.540 180.112 177.584 -0.019 0.000 1.175 63 A CA 2.008 54.045 52.037 -0.000 0.000 0.628 63 A CB -1.148 17.851 19.000 -0.001 0.000 0.814 63 A HN 0.462 nan 8.150 nan 0.000 0.444 64 T N -0.073 114.483 114.554 0.004 0.000 2.777 64 T HA -0.098 4.248 4.350 -0.008 0.000 0.266 64 T C 1.816 176.411 174.700 -0.175 0.000 1.040 64 T CA 1.407 63.473 62.100 -0.056 0.000 1.141 64 T CB -0.312 68.555 68.868 -0.001 0.000 0.868 64 T HN 0.302 nan 8.240 nan 0.000 0.444 65 L N 2.123 123.270 121.223 -0.127 0.000 2.046 65 L HA -0.013 4.322 4.340 -0.008 0.000 0.208 65 L C 2.066 178.720 176.870 -0.360 0.000 1.077 65 L CA 1.696 56.357 54.840 -0.299 0.000 0.747 65 L CB -0.956 41.070 42.059 -0.055 0.000 0.896 65 L HN 0.168 nan 8.230 nan 0.000 0.432 66 N N -0.370 118.237 118.700 -0.154 0.000 2.104 66 N HA -0.195 4.540 4.740 -0.008 0.000 0.190 66 N C 1.803 177.244 175.510 -0.115 0.000 1.024 66 N CA 1.694 54.694 53.050 -0.083 0.000 0.853 66 N CB -0.234 38.240 38.487 -0.022 0.000 1.008 66 N HN 0.479 nan 8.380 nan 0.000 0.424 67 A N 0.255 122.993 122.820 -0.138 0.000 1.930 67 A HA -0.041 4.275 4.320 -0.008 0.000 0.217 67 A C 2.272 179.722 177.584 -0.222 0.000 1.175 67 A CA 1.024 52.978 52.037 -0.137 0.000 0.627 67 A CB -0.695 18.241 19.000 -0.107 0.000 0.815 67 A HN 0.403 nan 8.150 nan 0.000 0.443 68 I N -1.037 119.339 120.570 -0.325 0.000 2.127 68 I HA -0.316 3.850 4.170 -0.008 0.000 0.241 68 I C 2.396 178.164 176.117 -0.581 0.000 1.075 68 I CA 1.833 62.859 61.300 -0.456 0.000 1.334 68 I CB -0.627 37.070 38.000 -0.506 0.000 1.040 68 I HN 0.471 nan 8.210 nan 0.000 0.405 69 H N -0.011 118.798 119.070 -0.436 0.000 2.421 69 H HA -0.162 4.389 4.556 -0.010 0.000 0.298 69 H C 1.733 176.734 175.328 -0.545 0.000 1.087 69 H CA 0.949 56.678 56.048 -0.532 0.000 1.330 69 H CB 0.045 29.620 29.762 -0.312 0.000 1.388 69 H HN 0.305 nan 8.280 nan 0.000 0.526 70 D N 0.837 121.153 120.400 -0.140 0.000 2.144 70 D HA -0.085 4.550 4.640 -0.008 0.000 0.199 70 D C 1.222 177.430 176.300 -0.155 0.000 0.984 70 D CA 0.736 54.717 54.000 -0.033 0.000 0.834 70 D CB -0.031 40.767 40.800 -0.004 0.000 0.955 70 D HN 0.290 nan 8.370 nan 0.000 0.465 74 R N 1.406 121.938 120.500 0.054 0.000 2.075 74 R HA 0.098 4.433 4.340 -0.008 0.000 0.232 74 R C 2.257 178.577 176.300 0.034 0.000 1.126 74 R CA 1.318 57.438 56.100 0.033 0.000 0.963 74 R CB -0.061 30.244 30.300 0.009 0.000 0.858 74 R HN 0.183 nan 8.270 nan 0.000 0.435 75 A N 1.340 124.178 122.820 0.031 0.000 1.902 75 A HA -0.137 4.178 4.320 -0.008 0.000 0.217 75 A C 2.183 179.809 177.584 0.069 0.000 1.181 75 A CA 1.196 53.273 52.037 0.068 0.000 0.623 75 A CB -0.539 18.541 19.000 0.134 0.000 0.818 75 A HN 0.176 nan 8.150 nan 0.000 0.443 76 L N -0.900 120.364 121.223 0.069 0.000 2.093 76 L HA -0.174 4.162 4.340 -0.008 0.000 0.208 76 L C 3.073 179.975 176.870 0.054 0.000 1.085 76 L CA 0.955 55.836 54.840 0.068 0.000 0.755 76 L CB -0.480 41.627 42.059 0.080 0.000 0.904 76 L HN 0.441 nan 8.230 nan 0.000 0.435 77 A N -0.730 122.122 122.820 0.052 0.000 1.972 77 A HA -0.152 4.163 4.320 -0.008 0.000 0.219 77 A C 1.417 179.019 177.584 0.030 0.000 1.169 77 A CA 0.837 52.896 52.037 0.037 0.000 0.635 77 A CB -0.384 18.635 19.000 0.031 0.000 0.810 77 A HN 0.435 nan 8.150 nan 0.000 0.446 81 G N -0.132 108.689 108.800 0.035 0.000 2.448 81 G HA2 0.609 4.564 3.960 -0.008 0.000 0.285 81 G HA3 0.609 4.564 3.960 -0.008 0.000 0.285 81 G C -0.858 174.074 174.900 0.053 0.000 1.176 81 G CA -0.473 44.652 45.100 0.041 0.000 0.852 81 G HN 0.675 nan 8.290 nan 0.000 0.530 82 V N 1.141 121.090 119.914 0.058 0.000 2.808 82 V HA 0.327 4.442 4.120 -0.008 0.000 0.308 82 V C -0.403 175.741 176.094 0.083 0.000 1.099 82 V CA -0.741 61.601 62.300 0.070 0.000 0.920 82 V CB 2.085 33.936 31.823 0.047 0.000 1.014 82 V HN 0.567 nan 8.190 nan 0.000 0.425 83 V N 2.842 122.830 119.914 0.124 0.000 2.364 83 V HA 0.207 4.322 4.120 -0.008 0.000 0.272 83 V C 0.916 177.077 176.094 0.111 0.000 1.036 83 V CA 0.090 62.462 62.300 0.120 0.000 0.880 83 V CB 1.345 33.249 31.823 0.136 0.000 0.991 83 V HN 1.054 nan 8.190 nan 0.000 0.460 84 D N 3.792 124.256 120.400 0.105 0.000 2.183 84 D HA 0.158 4.794 4.640 -0.008 0.000 0.203 84 D C 0.588 176.971 176.300 0.138 0.000 0.969 84 D CA 1.399 55.471 54.000 0.119 0.000 0.842 84 D CB 0.372 41.268 40.800 0.161 0.000 0.957 84 D HN 0.752 nan 8.370 nan 0.000 0.484 85 A N -0.853 122.068 122.820 0.169 0.000 2.605 85 A HA 0.599 4.914 4.320 -0.008 0.000 0.294 85 A C -1.559 176.097 177.584 0.120 0.000 1.062 85 A CA -0.684 51.433 52.037 0.133 0.000 0.682 85 A CB 1.000 20.160 19.000 0.267 0.000 1.278 85 A HN 0.076 nan 8.150 nan 0.000 0.410 86 I N 1.464 122.017 120.570 -0.027 0.000 2.410 86 I HA 0.467 4.632 4.170 -0.008 0.000 0.286 86 I C -0.960 175.077 176.117 -0.132 0.000 1.009 86 I CA -0.130 61.146 61.300 -0.040 0.000 1.111 86 I CB 1.311 39.206 38.000 -0.176 0.000 1.262 86 I HN 0.620 nan 8.210 nan 0.000 0.443 90 P HA 0.168 nan 4.420 nan 0.000 0.261 90 P C 0.099 177.230 177.300 -0.281 0.000 1.268 90 P CA 0.491 63.436 63.100 -0.258 0.000 0.833 90 P CB -0.050 31.458 31.700 -0.320 0.000 1.231 91 H N -0.207 118.879 119.070 0.027 0.000 2.546 91 H HA 0.510 5.062 4.556 -0.007 0.000 0.365 91 H C 1.317 176.656 175.328 0.018 0.000 1.220 91 H CA -0.115 55.943 56.048 0.016 0.000 1.386 91 H CB 0.463 30.242 29.762 0.028 0.000 1.510 91 H HN -0.026 nan 8.280 nan 0.000 0.591 92 G N 0.461 109.348 108.800 0.144 0.000 2.528 92 G HA2 0.132 4.088 3.960 -0.008 0.000 0.289 92 G HA3 0.132 4.088 3.960 -0.008 0.000 0.289 92 G C -1.516 173.441 174.900 0.096 0.000 1.192 92 G CA -1.381 43.772 45.100 0.087 0.000 0.921 92 G HN 0.472 nan 8.290 nan 0.000 0.512 93 P HA -0.057 nan 4.420 nan 0.000 0.219 93 P C 0.342 177.673 177.300 0.051 0.000 1.146 93 P CA 1.081 64.224 63.100 0.072 0.000 0.808 93 P CB 0.405 32.147 31.700 0.071 0.000 0.779 94 D N -0.891 119.534 120.400 0.042 0.000 2.363 94 D HA 0.007 4.643 4.640 -0.008 0.000 0.214 94 D C 0.795 177.105 176.300 0.016 0.000 1.093 94 D CA 0.130 54.145 54.000 0.026 0.000 0.837 94 D CB -0.058 40.755 40.800 0.022 0.000 0.948 94 D HN 0.078 nan 8.370 nan 0.000 0.507 95 D N 0.267 120.679 120.400 0.019 0.000 2.323 95 D HA 0.038 4.673 4.640 -0.008 0.000 0.209 95 D C 1.677 177.946 176.300 -0.052 0.000 0.973 95 D CA 0.577 54.573 54.000 -0.006 0.000 0.874 95 D CB 0.173 40.986 40.800 0.021 0.000 0.930 95 D HN 0.258 nan 8.370 nan 0.000 0.521 96 G N 1.190 109.966 108.800 -0.040 0.000 2.198 96 G HA2 -0.310 3.646 3.960 -0.008 0.000 0.260 96 G HA3 -0.310 3.646 3.960 -0.008 0.000 0.260 96 G C 0.793 175.638 174.900 -0.092 0.000 1.025 96 G CA 0.448 45.520 45.100 -0.047 0.000 0.769 96 G HN 0.529 nan 8.290 nan 0.000 0.507 97 C N -1.582 117.622 119.300 -0.161 0.000 2.633 97 C HA 0.821 5.276 4.460 -0.008 0.000 0.345 97 C C 1.930 176.873 174.990 -0.078 0.000 1.384 97 C CA 0.325 59.200 59.018 -0.239 0.000 2.418 97 C CB 1.247 28.653 27.740 -0.557 0.000 2.425 97 C HN 1.604 nan 8.230 nan 0.000 0.705 98 A N -0.276 122.520 122.820 -0.040 0.000 2.348 98 A HA 0.225 4.540 4.320 -0.008 0.000 0.224 98 A C 1.543 179.169 177.584 0.070 0.000 1.227 98 A CA 0.673 52.723 52.037 0.021 0.000 0.885 98 A CB -0.719 18.296 19.000 0.024 0.000 0.933 98 A HN 1.332 nan 8.150 nan 0.000 0.506 99 C N -1.846 117.514 119.300 0.100 0.000 3.070 99 C HA 0.421 4.877 4.460 -0.008 0.000 0.280 99 C C 1.006 176.099 174.990 0.172 0.000 1.264 99 C CA -0.668 58.443 59.018 0.155 0.000 1.690 99 C CB -1.505 26.353 27.740 0.198 0.000 2.049 99 C HN 0.488 nan 8.230 nan 0.000 0.636 100 R N 2.912 123.506 120.500 0.157 0.000 2.296 100 R HA 0.247 4.582 4.340 -0.008 0.000 0.323 100 R C -0.234 176.147 176.300 0.136 0.000 1.067 100 R CA 0.009 56.202 56.100 0.155 0.000 0.946 100 R CB 0.447 30.832 30.300 0.141 0.000 0.991 100 R HN 0.503 nan 8.270 nan 0.000 0.448 101 K N 5.890 126.383 120.400 0.155 0.000 2.485 101 K HA 0.025 4.340 4.320 -0.008 0.000 0.277 101 K C -1.651 175.009 176.600 0.100 0.000 0.990 101 K CA -1.127 55.247 56.287 0.144 0.000 0.994 101 K CB 0.572 33.177 32.500 0.174 0.000 0.906 101 K HN 0.513 nan 8.250 nan 0.000 0.488 102 P HA 0.005 nan 4.420 nan 0.000 0.249 102 P C -0.133 177.199 177.300 0.052 0.000 1.229 102 P CA 0.289 63.421 63.100 0.053 0.000 0.788 102 P CB 0.286 32.002 31.700 0.028 0.000 1.072 103 L N 2.402 123.669 121.223 0.073 0.000 2.483 103 L HA 0.079 4.414 4.340 -0.008 0.000 0.276 103 L C -0.767 176.169 176.870 0.110 0.000 1.213 103 L CA -1.252 53.632 54.840 0.073 0.000 0.843 103 L CB 0.037 42.139 42.059 0.073 0.000 1.107 103 L HN -0.108 nan 8.230 nan 0.000 0.487 104 P HA 0.044 nan 4.420 nan 0.000 0.255 104 P C 0.716 178.133 177.300 0.196 0.000 1.248 104 P CA 0.056 63.239 63.100 0.139 0.000 0.807 104 P CB 0.264 32.004 31.700 0.067 0.000 1.150 108 R N 1.094 121.657 120.500 0.106 0.000 2.096 108 R HA -0.126 4.209 4.340 -0.008 0.000 0.235 108 R C 0.840 177.143 176.300 0.005 0.000 1.127 108 R CA 1.906 58.039 56.100 0.055 0.000 0.968 108 R CB -0.170 30.170 30.300 0.067 0.000 0.861 108 R HN 0.291 nan 8.270 nan 0.000 0.440 109 D N 0.573 120.957 120.400 -0.027 0.000 2.144 109 D HA -0.109 4.526 4.640 -0.008 0.000 0.200 109 D C 1.865 178.062 176.300 -0.173 0.000 0.978 109 D CA 1.039 55.035 54.000 -0.007 0.000 0.833 109 D CB -0.079 40.805 40.800 0.139 0.000 0.961 109 D HN 0.218 nan 8.370 nan 0.000 0.470 110 I N 1.215 121.483 120.570 -0.504 0.000 2.202 110 I HA -0.241 3.924 4.170 -0.008 0.000 0.242 110 I C 2.500 178.601 176.117 -0.027 0.000 1.091 110 I CA 0.997 61.988 61.300 -0.515 0.000 1.368 110 I CB -0.211 37.427 38.000 -0.603 0.000 1.058 110 I HN -0.085 nan 8.210 nan 0.000 0.410 111 A N 0.634 123.444 122.820 -0.015 0.000 1.908 111 A HA -0.279 4.036 4.320 -0.008 0.000 0.218 111 A C 2.374 179.999 177.584 0.069 0.000 1.181 111 A CA 2.089 54.159 52.037 0.055 0.000 0.627 111 A CB -0.621 18.406 19.000 0.045 0.000 0.818 111 A HN 0.309 nan 8.150 nan 0.000 0.445 112 R N -0.847 119.679 120.500 0.043 0.000 2.075 112 R HA -0.092 4.243 4.340 -0.008 0.000 0.232 112 R C 2.369 178.687 176.300 0.030 0.000 1.126 112 R CA 1.636 57.761 56.100 0.041 0.000 0.963 112 R CB -0.236 30.089 30.300 0.043 0.000 0.858 112 R HN 0.462 nan 8.270 nan 0.000 0.435 113 R N -0.883 119.631 120.500 0.024 0.000 2.081 113 R HA -0.120 4.215 4.340 -0.008 0.000 0.235 113 R C 1.234 177.392 176.300 -0.238 0.000 1.131 113 R CA 1.802 57.848 56.100 -0.090 0.000 0.960 113 R CB -0.428 29.843 30.300 -0.048 0.000 0.856 113 R HN 0.349 nan 8.270 nan 0.000 0.436 114 Y N -0.068 120.257 120.300 0.042 0.000 2.482 114 Y HA 0.188 4.733 4.550 -0.009 0.000 0.270 114 Y C 0.127 176.036 175.900 0.015 0.000 1.152 114 Y CA 0.359 58.476 58.100 0.028 0.000 1.292 114 Y CB 0.265 38.736 38.460 0.019 0.000 1.070 114 Y HN 0.128 nan 8.280 nan 0.000 0.528 115 D N 0.892 121.360 120.400 0.114 0.000 2.737 115 D HA -0.143 4.492 4.640 -0.008 0.000 0.238 115 D C -0.879 175.466 176.300 0.076 0.000 1.157 115 D CA 0.825 54.868 54.000 0.072 0.000 0.694 115 D CB -0.970 39.856 40.800 0.044 0.000 1.021 115 D HN 0.176 nan 8.370 nan 0.000 0.420 116 V N -1.912 118.053 119.914 0.085 0.000 3.001 116 V HA 0.694 4.809 4.120 -0.008 0.000 0.314 116 V C 0.146 176.266 176.094 0.044 0.000 1.099 116 V CA -1.113 61.222 62.300 0.058 0.000 0.989 116 V CB 2.132 33.987 31.823 0.053 0.000 1.040 116 V HN 0.065 nan 8.190 nan 0.000 0.434 117 D N 1.416 121.834 120.400 0.030 0.000 2.312 117 D HA 0.305 4.940 4.640 -0.008 0.000 0.252 117 D C 0.805 177.123 176.300 0.031 0.000 1.150 117 D CA -0.031 53.986 54.000 0.028 0.000 0.870 117 D CB 1.486 42.298 40.800 0.020 0.000 1.153 117 D HN 0.646 nan 8.370 nan 0.000 0.457 118 L N 2.491 123.737 121.223 0.039 0.000 2.554 118 L HA 0.133 4.468 4.340 -0.008 0.000 0.226 118 L C 1.164 178.064 176.870 0.050 0.000 1.137 118 L CA -0.133 54.736 54.840 0.049 0.000 0.863 118 L CB -0.353 41.743 42.059 0.062 0.000 0.985 118 L HN 0.391 nan 8.230 nan 0.000 0.451 119 A N 0.307 123.151 122.820 0.040 0.000 2.548 119 A HA 0.345 4.660 4.320 -0.008 0.000 0.247 119 A C 1.479 179.096 177.584 0.055 0.000 1.067 119 A CA 0.772 52.834 52.037 0.041 0.000 0.757 119 A CB -0.287 18.731 19.000 0.030 0.000 0.996 119 A HN 0.583 nan 8.150 nan 0.000 0.504 120 G N 1.339 110.185 108.800 0.076 0.000 2.205 120 G HA2 -0.213 3.742 3.960 -0.008 0.000 0.261 120 G HA3 -0.213 3.742 3.960 -0.008 0.000 0.261 120 G C 0.339 175.329 174.900 0.151 0.000 0.980 120 G CA 0.161 45.327 45.100 0.110 0.000 0.632 120 G HN 1.473 nan 8.290 nan 0.000 0.533 121 V N 3.985 123.974 119.914 0.125 0.000 2.485 121 V HA 0.322 4.438 4.120 -0.008 0.000 0.287 121 V C -1.164 175.041 176.094 0.185 0.000 1.022 121 V CA -0.732 61.652 62.300 0.140 0.000 1.067 121 V CB 0.970 32.850 31.823 0.096 0.000 0.967 121 V HN 0.278 nan 8.190 nan 0.000 0.479 122 P HA 0.280 nan 4.420 nan 0.000 0.271 122 P C -0.771 176.585 177.300 0.093 0.000 1.220 122 P CA -0.074 63.098 63.100 0.120 0.000 0.768 122 P CB 1.041 32.554 31.700 -0.312 0.000 0.848 123 A N 4.180 127.119 122.820 0.198 0.000 2.310 123 A HA 0.500 4.815 4.320 -0.008 0.000 0.304 123 A C -0.476 177.220 177.584 0.187 0.000 1.231 123 A CA -0.662 51.486 52.037 0.185 0.000 0.799 123 A CB 0.876 20.001 19.000 0.208 0.000 1.162 123 A HN 0.313 nan 8.150 nan 0.000 0.486 124 V N 2.267 122.251 119.914 0.117 0.000 2.407 124 V HA 0.773 4.888 4.120 -0.008 0.000 0.278 124 V C 0.808 176.973 176.094 0.119 0.000 1.037 124 V CA 0.280 62.649 62.300 0.114 0.000 0.900 124 V CB 1.236 33.064 31.823 0.008 0.000 0.983 124 V HN 1.137 nan 8.190 nan 0.000 0.459 125 G N 2.357 111.229 108.800 0.120 0.000 2.672 125 G HA2 0.577 4.532 3.960 -0.008 0.000 0.292 125 G HA3 0.577 4.532 3.960 -0.008 0.000 0.292 125 G C -0.240 174.703 174.900 0.072 0.000 1.375 125 G CA -0.136 45.023 45.100 0.098 0.000 0.890 125 G HN 0.624 nan 8.290 nan 0.000 0.476 126 D N -1.449 118.985 120.400 0.056 0.000 2.441 126 D HA 0.137 4.772 4.640 -0.008 0.000 0.210 126 D C 0.484 176.800 176.300 0.028 0.000 1.102 126 D CA 0.083 54.104 54.000 0.036 0.000 0.840 126 D CB 0.717 41.530 40.800 0.021 0.000 0.990 126 D HN 0.165 nan 8.370 nan 0.000 0.505 127 S N 0.327 116.049 115.700 0.036 0.000 2.600 127 S HA 0.293 4.758 4.470 -0.008 0.000 0.300 127 S C 0.681 175.296 174.600 0.026 0.000 1.087 127 S CA -0.698 57.518 58.200 0.027 0.000 0.965 127 S CB 2.474 65.693 63.200 0.031 0.000 1.089 127 S HN 0.027 nan 8.310 nan 0.000 0.496 128 L N 2.832 124.065 121.223 0.016 0.000 2.042 128 L HA -0.125 4.211 4.340 -0.008 0.000 0.210 128 L C 2.542 179.418 176.870 0.010 0.000 1.076 128 L CA 1.842 56.687 54.840 0.008 0.000 0.749 128 L CB -0.635 41.426 42.059 0.004 0.000 0.893 128 L HN 0.824 nan 8.230 nan 0.000 0.432 129 R N -1.209 119.305 120.500 0.023 0.000 2.127 129 R HA -0.158 4.177 4.340 -0.008 0.000 0.238 129 R C 1.586 177.906 176.300 0.034 0.000 1.134 129 R CA 1.614 57.733 56.100 0.031 0.000 0.975 129 R CB -1.107 29.224 30.300 0.051 0.000 0.865 129 R HN 0.370 nan 8.270 nan 0.000 0.447 130 D N 1.562 121.991 120.400 0.050 0.000 2.097 130 D HA -0.104 4.531 4.640 -0.008 0.000 0.195 130 D C 2.203 178.484 176.300 -0.031 0.000 0.989 130 D CA 1.265 55.303 54.000 0.064 0.000 0.827 130 D CB -0.148 40.712 40.800 0.101 0.000 0.966 130 D HN 0.292 nan 8.370 nan 0.000 0.456 131 L N 0.540 121.751 121.223 -0.020 0.000 2.056 131 L HA -0.166 4.169 4.340 -0.008 0.000 0.207 131 L C 2.576 179.392 176.870 -0.090 0.000 1.078 131 L CA 1.064 55.877 54.840 -0.046 0.000 0.749 131 L CB -0.494 41.553 42.059 -0.020 0.000 0.901 131 L HN -0.025 nan 8.230 nan 0.000 0.433 132 Q N 0.079 119.838 119.800 -0.069 0.000 2.079 132 Q HA -0.134 4.201 4.340 -0.008 0.000 0.200 132 Q C 2.524 178.454 176.000 -0.117 0.000 0.974 132 Q CA 1.455 57.216 55.803 -0.070 0.000 0.840 132 Q CB -0.267 28.451 28.738 -0.033 0.000 0.898 132 Q HN 0.539 nan 8.270 nan 0.000 0.430 133 A N 1.318 124.051 122.820 -0.145 0.000 1.883 133 A HA -0.183 4.132 4.320 -0.008 0.000 0.217 133 A C 2.306 179.577 177.584 -0.523 0.000 1.186 133 A CA 1.805 53.712 52.037 -0.218 0.000 0.624 133 A CB -0.886 18.063 19.000 -0.086 0.000 0.822 133 A HN 0.404 nan 8.150 nan 0.000 0.444 134 A N -0.321 122.041 122.820 -0.763 0.000 1.873 134 A HA 0.202 4.518 4.320 -0.008 0.000 0.215 134 A C 2.524 179.922 177.584 -0.309 0.000 1.186 134 A CA 2.061 53.613 52.037 -0.808 0.000 0.616 134 A CB -1.053 17.618 19.000 -0.548 0.000 0.823 134 A HN 1.082 nan 8.150 nan 0.000 0.442 135 A N -0.785 121.919 122.820 -0.194 0.000 1.902 135 A HA -0.233 4.082 4.320 -0.008 0.000 0.217 135 A C 2.196 179.733 177.584 -0.078 0.000 1.181 135 A CA 1.856 53.835 52.037 -0.098 0.000 0.623 135 A CB -0.597 18.359 19.000 -0.072 0.000 0.818 135 A HN 0.661 nan 8.150 nan 0.000 0.443 136 Q N -0.706 119.040 119.800 -0.089 0.000 2.167 136 Q HA -0.067 4.268 4.340 -0.008 0.000 0.202 136 Q C 1.974 177.956 176.000 -0.031 0.000 0.970 136 Q CA 1.339 57.113 55.803 -0.048 0.000 0.855 136 Q CB -0.287 28.429 28.738 -0.037 0.000 0.911 136 Q HN 0.613 nan 8.270 nan 0.000 0.438 137 A N -0.683 122.109 122.820 -0.047 0.000 2.119 137 A HA 0.225 4.540 4.320 -0.008 0.000 0.216 137 A C 1.527 179.119 177.584 0.013 0.000 1.152 137 A CA 1.057 53.098 52.037 0.007 0.000 0.708 137 A CB -0.159 18.879 19.000 0.063 0.000 0.805 137 A HN 0.624 nan 8.150 nan 0.000 0.460 138 G N -2.532 106.262 108.800 -0.009 0.000 2.192 138 G HA2 -0.188 3.767 3.960 -0.008 0.000 0.193 138 G HA3 -0.188 3.767 3.960 -0.008 0.000 0.193 138 G C 0.225 175.136 174.900 0.019 0.000 0.999 138 G CA -0.160 44.944 45.100 0.007 0.000 0.659 138 G HN 0.561 nan 8.290 nan 0.000 0.503 139 C N 1.049 120.357 119.300 0.013 0.000 2.563 139 C HA 0.744 5.199 4.460 -0.008 0.000 0.358 139 C C 1.388 176.412 174.990 0.057 0.000 1.336 139 C CA 0.311 59.360 59.018 0.051 0.000 2.454 139 C CB 0.852 28.628 27.740 0.060 0.000 2.448 139 C HN 1.213 nan 8.230 nan 0.000 0.670 140 A N 2.503 125.398 122.820 0.124 0.000 2.279 140 A HA 0.581 4.897 4.320 -0.008 0.000 0.306 140 A C -2.553 175.158 177.584 0.212 0.000 1.300 140 A CA -0.993 51.128 52.037 0.141 0.000 0.925 140 A CB -0.315 18.819 19.000 0.224 0.000 1.152 140 A HN 0.694 nan 8.150 nan 0.000 0.544 141 P HA 0.295 nan 4.420 nan 0.000 0.279 141 P C -1.192 176.170 177.300 0.103 0.000 1.239 141 P CA 0.008 63.174 63.100 0.109 0.000 0.789 141 P CB 0.490 32.191 31.700 0.002 0.000 0.933 142 W N 3.155 124.450 121.300 -0.009 0.000 2.739 142 W HA 0.508 5.164 4.660 -0.007 0.000 0.331 142 W C -0.942 175.571 176.519 -0.010 0.000 1.049 142 W CA -0.463 56.876 57.345 -0.010 0.000 1.234 142 W CB 1.270 30.723 29.460 -0.012 0.000 1.404 142 W HN 0.139 nan 8.180 nan 0.000 0.477 143 L N 5.707 127.026 121.223 0.161 0.000 2.287 143 L HA 0.740 5.075 4.340 -0.008 0.000 0.287 143 L C -0.264 176.666 176.870 0.099 0.000 1.022 143 L CA -0.913 53.986 54.840 0.098 0.000 0.814 143 L CB 0.730 42.810 42.059 0.035 0.000 1.217 143 L HN 0.288 nan 8.230 nan 0.000 0.420 144 V N 2.808 122.771 119.914 0.082 0.000 2.997 144 V HA 0.506 4.621 4.120 -0.008 0.000 0.311 144 V C 0.509 176.621 176.094 0.030 0.000 1.066 144 V CA -0.469 61.865 62.300 0.058 0.000 1.039 144 V CB 1.461 33.308 31.823 0.041 0.000 1.081 144 V HN 0.838 nan 8.190 nan 0.000 0.467 145 Q N 0.559 120.370 119.800 0.018 0.000 2.356 145 Q HA 0.152 4.487 4.340 -0.008 0.000 0.205 145 Q C 1.073 177.070 176.000 -0.004 0.000 0.901 145 Q CA 0.626 56.433 55.803 0.005 0.000 0.938 145 Q CB 0.162 28.902 28.738 0.003 0.000 1.081 145 Q HN 1.085 nan 8.270 nan 0.000 0.517 146 T N -2.624 111.926 114.554 -0.007 0.000 2.726 146 T HA 0.474 4.819 4.350 -0.008 0.000 0.294 146 T C 1.168 175.856 174.700 -0.019 0.000 1.013 146 T CA 0.104 62.192 62.100 -0.020 0.000 0.996 146 T CB 1.109 69.960 68.868 -0.030 0.000 1.016 146 T HN 0.376 nan 8.240 nan 0.000 0.529 147 G N 1.819 110.601 108.800 -0.030 0.000 2.622 147 G HA2 -0.352 3.603 3.960 -0.008 0.000 0.307 147 G HA3 -0.352 3.603 3.960 -0.008 0.000 0.307 147 G C 0.697 175.584 174.900 -0.022 0.000 1.226 147 G CA 0.410 45.493 45.100 -0.029 0.000 0.997 147 G HN 0.822 nan 8.290 nan 0.000 0.551 148 N N 2.466 121.157 118.700 -0.015 0.000 2.449 148 N HA 0.110 4.845 4.740 -0.008 0.000 0.191 148 N C 2.014 177.521 175.510 -0.005 0.000 1.161 148 N CA 1.385 54.428 53.050 -0.012 0.000 0.863 148 N CB -0.236 38.246 38.487 -0.009 0.000 0.980 148 N HN 0.723 nan 8.380 nan 0.000 0.458 149 G N 0.821 109.620 108.800 -0.002 0.000 2.408 149 G HA2 -0.258 3.697 3.960 -0.008 0.000 0.217 149 G HA3 -0.258 3.697 3.960 -0.008 0.000 0.217 149 G C 1.809 176.709 174.900 -0.001 0.000 1.150 149 G CA 0.392 45.494 45.100 0.004 0.000 0.776 149 G HN 0.227 nan 8.290 nan 0.000 0.542 150 R N 0.863 121.360 120.500 -0.006 0.000 2.081 150 R HA 0.048 4.383 4.340 -0.008 0.000 0.235 150 R C 2.440 178.735 176.300 -0.008 0.000 1.131 150 R CA 1.559 57.655 56.100 -0.007 0.000 0.960 150 R CB -0.399 29.895 30.300 -0.010 0.000 0.856 150 R HN 0.286 nan 8.270 nan 0.000 0.436 151 K N -0.976 119.419 120.400 -0.009 0.000 2.026 151 K HA -0.093 4.222 4.320 -0.008 0.000 0.208 151 K C 2.013 178.608 176.600 -0.007 0.000 1.048 151 K CA 1.976 58.258 56.287 -0.009 0.000 0.929 151 K CB -0.205 32.289 32.500 -0.010 0.000 0.713 151 K HN 0.246 nan 8.250 nan 0.000 0.439 152 T N 2.137 116.688 114.554 -0.005 0.000 2.708 152 T HA -0.154 4.191 4.350 -0.008 0.000 0.266 152 T C 1.783 176.479 174.700 -0.007 0.000 1.037 152 T CA 1.103 63.201 62.100 -0.004 0.000 1.146 152 T CB -0.230 68.639 68.868 0.001 0.000 0.865 152 T HN 0.086 nan 8.240 nan 0.000 0.435 153 L N 1.413 122.631 121.223 -0.007 0.000 2.017 153 L HA 0.052 4.387 4.340 -0.008 0.000 0.208 153 L C 2.644 179.506 176.870 -0.013 0.000 1.073 153 L CA 1.965 56.798 54.840 -0.011 0.000 0.745 153 L CB -1.009 41.044 42.059 -0.011 0.000 0.894 153 L HN 0.229 nan 8.230 nan 0.000 0.432 154 A N -1.285 121.529 122.820 -0.011 0.000 1.940 154 A HA -0.260 4.055 4.320 -0.008 0.000 0.219 154 A C 2.186 179.764 177.584 -0.010 0.000 1.176 154 A CA 1.929 53.960 52.037 -0.011 0.000 0.631 154 A CB -0.552 18.442 19.000 -0.009 0.000 0.814 154 A HN 0.689 nan 8.150 nan 0.000 0.446 155 Q N -1.272 118.523 119.800 -0.010 0.000 2.389 155 Q HA 0.293 4.628 4.340 -0.008 0.000 0.204 155 Q C 1.313 177.307 176.000 -0.010 0.000 0.944 155 Q CA 0.216 56.014 55.803 -0.009 0.000 0.908 155 Q CB -0.116 28.618 28.738 -0.007 0.000 1.002 155 Q HN 0.803 nan 8.270 nan 0.000 0.493 156 G N 0.330 109.122 108.800 -0.013 0.000 2.601 156 G HA2 -0.280 3.675 3.960 -0.008 0.000 0.261 156 G HA3 -0.280 3.675 3.960 -0.008 0.000 0.261 156 G C 0.566 175.457 174.900 -0.015 0.000 1.289 156 G CA -0.143 44.947 45.100 -0.016 0.000 0.920 156 G HN 0.840 nan 8.290 nan 0.000 0.571 157 G N -1.847 106.943 108.800 -0.017 0.000 2.198 157 G HA2 -0.050 3.905 3.960 -0.008 0.000 0.260 157 G HA3 -0.050 3.905 3.960 -0.008 0.000 0.260 157 G C 0.475 175.363 174.900 -0.020 0.000 1.025 157 G CA 0.988 46.078 45.100 -0.017 0.000 0.769 157 G HN 1.432 nan 8.290 nan 0.000 0.507 158 L N -0.137 121.071 121.223 -0.025 0.000 2.436 158 L HA 0.368 4.704 4.340 -0.008 0.000 0.265 158 L C -1.307 175.542 176.870 -0.035 0.000 1.168 158 L CA -2.026 52.797 54.840 -0.030 0.000 0.815 158 L CB 0.019 42.057 42.059 -0.036 0.000 1.109 158 L HN -0.082 nan 8.230 nan 0.000 0.462 159 P HA -0.027 nan 4.420 nan 0.000 0.266 159 P C -0.646 176.625 177.300 -0.049 0.000 1.193 159 P CA -0.086 62.989 63.100 -0.041 0.000 0.770 159 P CB 0.293 31.966 31.700 -0.046 0.000 0.836 160 E N 1.604 121.778 120.200 -0.044 0.000 2.465 160 E HA 0.150 4.496 4.350 -0.008 0.000 0.260 160 E C 1.506 178.068 176.600 -0.063 0.000 0.980 160 E CA 1.202 57.573 56.400 -0.047 0.000 0.927 160 E CB -0.170 29.508 29.700 -0.037 0.000 0.934 160 E HN 0.799 nan 8.360 nan 0.000 0.459 161 G N 3.280 112.034 108.800 -0.077 0.000 2.162 161 G HA2 -0.302 3.653 3.960 -0.008 0.000 0.260 161 G HA3 -0.302 3.653 3.960 -0.008 0.000 0.260 161 G C 0.511 175.316 174.900 -0.158 0.000 0.976 161 G CA 0.527 45.563 45.100 -0.105 0.000 0.655 161 G HN 0.509 nan 8.290 nan 0.000 0.533 162 T N 1.154 115.624 114.554 -0.141 0.000 2.905 162 T HA 0.334 4.679 4.350 -0.008 0.000 0.299 162 T C 1.004 175.547 174.700 -0.262 0.000 1.024 162 T CA 0.363 62.357 62.100 -0.177 0.000 1.151 162 T CB 0.482 69.287 68.868 -0.105 0.000 0.987 162 T HN 0.451 nan 8.240 nan 0.000 0.535 163 R N 1.989 122.213 120.500 -0.461 0.000 2.490 163 R HA 0.504 4.839 4.340 -0.008 0.000 0.278 163 R C -0.631 175.507 176.300 -0.269 0.000 1.069 163 R CA -0.302 55.458 56.100 -0.566 0.000 1.080 163 R CB 0.783 30.251 30.300 -1.387 0.000 1.030 163 R HN 0.389 nan 8.270 nan 0.000 0.491 164 V N 2.822 122.637 119.914 -0.165 0.000 2.487 164 V HA 0.453 4.568 4.120 -0.008 0.000 0.298 164 V C -0.468 175.637 176.094 0.019 0.000 1.028 164 V CA -0.668 61.608 62.300 -0.040 0.000 0.860 164 V CB 1.608 33.405 31.823 -0.042 0.000 0.991 164 V HN 0.814 nan 8.190 nan 0.000 0.427 165 C N 2.709 122.058 119.300 0.082 0.000 2.971 165 C HA 0.462 4.917 4.460 -0.008 0.000 0.310 165 C C 1.577 176.601 174.990 0.057 0.000 1.285 165 C CA -0.594 58.482 59.018 0.096 0.000 1.593 165 C CB 2.429 30.275 27.740 0.177 0.000 2.076 165 C HN 0.930 nan 8.230 nan 0.000 0.472 166 E N 1.185 121.407 120.200 0.038 0.000 2.072 166 E HA -0.051 4.294 4.350 -0.008 0.000 0.191 166 E C 0.180 176.787 176.600 0.013 0.000 0.985 166 E CA 1.619 58.029 56.400 0.018 0.000 0.801 166 E CB 0.034 29.739 29.700 0.008 0.000 0.750 166 E HN 0.913 nan 8.360 nan 0.000 0.452 167 D N -2.386 118.022 120.400 0.013 0.000 2.768 167 D HA 0.008 4.643 4.640 -0.008 0.000 0.327 167 D C 0.580 176.873 176.300 -0.012 0.000 1.302 167 D CA -0.695 53.303 54.000 -0.003 0.000 0.897 167 D CB 0.270 41.058 40.800 -0.019 0.000 1.420 167 D HN -0.103 nan 8.370 nan 0.000 0.494 168 L N 0.699 121.902 121.223 -0.033 0.000 2.083 168 L HA 0.125 4.460 4.340 -0.008 0.000 0.209 168 L C 2.178 178.996 176.870 -0.086 0.000 1.083 168 L CA 2.600 57.401 54.840 -0.065 0.000 0.752 168 L CB -1.119 40.900 42.059 -0.066 0.000 0.899 168 L HN 0.647 nan 8.230 nan 0.000 0.433 169 A N -0.458 122.323 122.820 -0.064 0.000 1.908 169 A HA -0.163 4.153 4.320 -0.008 0.000 0.218 169 A C 2.447 179.994 177.584 -0.062 0.000 1.181 169 A CA 1.920 53.918 52.037 -0.065 0.000 0.627 169 A CB -1.120 17.853 19.000 -0.045 0.000 0.818 169 A HN 0.570 nan 8.150 nan 0.000 0.445 170 A N -0.718 122.080 122.820 -0.036 0.000 1.930 170 A HA 0.085 4.400 4.320 -0.008 0.000 0.217 170 A C 2.206 179.782 177.584 -0.014 0.000 1.175 170 A CA 1.555 53.587 52.037 -0.010 0.000 0.627 170 A CB -0.797 18.216 19.000 0.022 0.000 0.815 170 A HN 0.369 nan 8.150 nan 0.000 0.443 171 V N 0.022 119.906 119.914 -0.050 0.000 2.295 171 V HA -0.273 3.842 4.120 -0.008 0.000 0.246 171 V C 3.067 178.970 176.094 -0.319 0.000 1.049 171 V CA 2.012 64.207 62.300 -0.175 0.000 1.024 171 V CB -1.308 30.355 31.823 -0.267 0.000 0.648 171 V HN 0.599 nan 8.190 nan 0.000 0.447 172 A N 0.011 122.660 122.820 -0.286 0.000 1.933 172 A HA -0.275 4.040 4.320 -0.008 0.000 0.218 172 A C 2.197 179.649 177.584 -0.221 0.000 1.175 172 A CA 2.143 53.983 52.037 -0.328 0.000 0.628 172 A CB -0.524 18.316 19.000 -0.267 0.000 0.814 172 A HN 0.599 nan 8.150 nan 0.000 0.444 173 E N -0.246 119.878 120.200 -0.127 0.000 2.077 173 E HA -0.206 4.139 4.350 -0.008 0.000 0.193 173 E C 2.143 178.721 176.600 -0.036 0.000 0.989 173 E CA 1.647 58.008 56.400 -0.064 0.000 0.800 173 E CB -0.259 29.422 29.700 -0.031 0.000 0.746 173 E HN 0.526 nan 8.360 nan 0.000 0.452 174 Q N 0.047 119.838 119.800 -0.015 0.000 2.061 174 Q HA -0.120 4.215 4.340 -0.008 0.000 0.204 174 Q C 2.483 178.507 176.000 0.040 0.000 0.984 174 Q CA 1.378 57.221 55.803 0.068 0.000 0.846 174 Q CB -0.379 28.496 28.738 0.227 0.000 0.902 174 Q HN 0.403 nan 8.270 nan 0.000 0.421 175 L N -0.137 121.021 121.223 -0.107 0.000 2.141 175 L HA -0.121 4.214 4.340 -0.008 0.000 0.209 175 L C 2.232 179.111 176.870 0.014 0.000 1.094 175 L CA 0.639 55.418 54.840 -0.102 0.000 0.763 175 L CB -0.258 41.535 42.059 -0.444 0.000 0.908 175 L HN 0.147 nan 8.230 nan 0.000 0.437 176 L N -0.636 120.565 121.223 -0.037 0.000 2.375 176 L HA -0.082 4.253 4.340 -0.008 0.000 0.215 176 L C 2.563 179.462 176.870 0.048 0.000 1.108 176 L CA 0.463 55.320 54.840 0.028 0.000 0.830 176 L CB -0.226 41.821 42.059 -0.020 0.000 0.959 176 L HN 0.388 nan 8.230 nan 0.000 0.457 177 Q N 0.162 119.984 119.800 0.037 0.000 2.302 177 Q HA -0.095 4.240 4.340 -0.008 0.000 0.202 177 Q C 1.201 177.238 176.000 0.062 0.000 0.936 177 Q CA 0.768 56.598 55.803 0.045 0.000 0.886 177 Q CB -0.010 28.750 28.738 0.036 0.000 0.986 177 Q HN 0.445 nan 8.270 nan 0.000 0.487 178 E N 0.933 121.183 120.200 0.083 0.000 2.476 178 E HA 0.204 4.549 4.350 -0.008 0.000 0.191 178 E C 0.051 176.715 176.600 0.106 0.000 1.064 178 E CA -0.069 56.390 56.400 0.098 0.000 0.866 178 E CB 0.494 30.272 29.700 0.131 0.000 0.952 178 E HN 0.459 nan 8.360 nan 0.000 0.492 179 A N 0.000 122.884 122.820 0.106 0.000 2.254 179 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 179 A CA 0.000 52.101 52.037 0.107 0.000 0.836 179 A CB 0.000 19.079 19.000 0.132 0.000 0.831 179 A HN 0.000 nan 8.150 nan 0.000 0.486