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 2ox7_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLIPKFRAWD TYEKEXLENV TPLFDDSNSX IAIITDFQIK GSPGTSEIEI DATA SEQUENCE GSYDTTFNWD EFPYVIXQST GLKDKNGVEI FEGDILVYDA PKKYAHRRSX DATA SEQUENCE HEIAYADGRF FWEFLDLVFC QSNILYRDGY LVIGNIHENP ELLE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.581 174.600 -0.032 0.000 1.055 2 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 2 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 3 L N 1.742 122.947 121.223 -0.031 0.000 2.528 3 L HA 0.644 4.985 4.340 0.001 0.000 0.267 3 L C -1.740 175.095 176.870 -0.058 0.000 0.961 3 L CA -0.298 54.513 54.840 -0.048 0.000 0.866 3 L CB 0.969 43.013 42.059 -0.025 0.000 1.248 3 L HN 0.747 nan 8.230 nan 0.000 0.404 4 I N 7.192 127.715 120.570 -0.077 0.000 2.452 4 I HA 0.293 4.463 4.170 0.001 0.000 0.287 4 I C -1.680 174.362 176.117 -0.125 0.000 1.079 4 I CA -1.330 59.927 61.300 -0.072 0.000 1.387 4 I CB 0.689 38.653 38.000 -0.061 0.000 1.404 4 I HN 0.522 nan 8.210 nan 0.000 0.522 5 P HA 0.170 nan 4.420 nan 0.000 0.276 5 P C -0.933 176.189 177.300 -0.297 0.000 1.264 5 P CA -0.351 62.609 63.100 -0.233 0.000 0.769 5 P CB 0.597 32.279 31.700 -0.030 0.000 0.840 6 K N 3.328 123.397 120.400 -0.550 0.000 2.468 6 K HA 0.607 4.928 4.320 0.001 0.000 0.252 6 K C -1.689 174.657 176.600 -0.423 0.000 0.932 6 K CA -0.614 55.500 56.287 -0.289 0.000 0.794 6 K CB 1.209 33.627 32.500 -0.135 0.000 1.241 6 K HN 0.132 nan 8.250 nan 0.000 0.428 7 F N 2.360 122.480 119.950 0.283 0.000 2.576 7 F HA 0.541 5.069 4.527 0.001 0.000 0.313 7 F C -0.056 175.920 175.800 0.293 0.000 1.078 7 F CA -0.801 57.396 58.000 0.328 0.000 0.921 7 F CB 1.992 41.123 39.000 0.219 0.000 1.232 7 F HN 0.500 nan 8.300 nan 0.000 0.459 8 R N 1.461 122.211 120.500 0.416 0.000 2.854 8 R HA 0.996 5.337 4.340 0.001 0.000 0.271 8 R C -1.761 174.643 176.300 0.173 0.000 0.996 8 R CA -1.197 54.980 56.100 0.129 0.000 0.961 8 R CB 2.075 32.236 30.300 -0.233 0.000 1.182 8 R HN 0.715 nan 8.270 nan 0.000 0.479 9 A N 1.887 124.781 122.820 0.123 0.000 2.393 9 A HA 0.379 4.699 4.320 0.001 0.000 0.306 9 A C -1.844 175.822 177.584 0.137 0.000 1.050 9 A CA -0.797 51.316 52.037 0.127 0.000 0.724 9 A CB 1.251 20.311 19.000 0.100 0.000 1.248 9 A HN 0.789 nan 8.150 nan 0.000 0.424 10 W N 3.812 125.030 121.300 -0.136 0.000 2.332 10 W HA 0.327 4.987 4.660 0.001 0.000 0.306 10 W C -1.238 175.135 176.519 -0.243 0.000 1.149 10 W CA -0.157 57.055 57.345 -0.221 0.000 1.271 10 W CB 1.060 30.233 29.460 -0.479 0.000 1.243 10 W HN 0.748 nan 8.180 nan 0.000 0.459 11 D N 4.527 124.427 120.400 -0.834 0.000 2.365 11 D HA -0.000 4.640 4.640 0.001 0.000 0.237 11 D C 1.423 176.997 176.300 -1.209 0.000 1.190 11 D CA 0.112 53.552 54.000 -0.934 0.000 0.867 11 D CB 1.299 41.714 40.800 -0.642 0.000 1.050 11 D HN 0.448 nan 8.370 nan 0.000 0.491 12 T N 1.203 115.227 114.554 -0.884 0.000 3.088 12 T HA -0.116 4.234 4.350 0.001 0.000 0.259 12 T C 1.631 176.129 174.700 -0.337 0.000 1.122 12 T CA 0.438 62.228 62.100 -0.516 0.000 1.095 12 T CB -0.291 68.459 68.868 -0.197 0.000 0.930 12 T HN 0.463 nan 8.240 nan 0.000 0.508 13 Y N 1.827 121.803 120.300 -0.540 0.000 2.301 13 Y HA 0.221 4.771 4.550 0.001 0.000 0.295 13 Y C 2.257 177.999 175.900 -0.262 0.000 1.126 13 Y CA 0.822 58.724 58.100 -0.331 0.000 1.154 13 Y CB 0.250 38.509 38.460 -0.335 0.000 1.075 13 Y HN 0.021 nan 8.280 nan 0.000 0.534 14 E N 0.544 120.586 120.200 -0.264 0.000 2.435 14 E HA -0.047 4.304 4.350 0.001 0.000 0.195 14 E C -0.083 176.304 176.600 -0.354 0.000 1.029 14 E CA 0.562 56.801 56.400 -0.268 0.000 0.865 14 E CB 0.014 29.622 29.700 -0.154 0.000 0.833 14 E HN 0.254 nan 8.360 nan 0.000 0.510 15 K N 1.262 121.327 120.400 -0.558 0.000 3.393 15 K HA -0.180 4.140 4.320 0.001 0.000 0.272 15 K C -0.248 175.950 176.600 -0.670 0.000 1.004 15 K CA 0.701 56.606 56.287 -0.636 0.000 0.764 15 K CB -1.832 30.613 32.500 -0.092 0.000 1.373 15 K HN 0.373 nan 8.250 nan 0.000 0.458 19 E N 2.487 122.706 120.200 0.033 0.000 2.283 19 E HA 0.342 4.693 4.350 0.001 0.000 0.267 19 E C -0.116 176.536 176.600 0.087 0.000 1.045 19 E CA -0.582 55.838 56.400 0.033 0.000 0.884 19 E CB 0.993 30.703 29.700 0.016 0.000 1.106 19 E HN 0.550 nan 8.360 nan 0.000 0.408 20 N N -0.248 118.534 118.700 0.137 0.000 2.714 20 N HA -0.162 4.579 4.740 0.001 0.000 0.253 20 N C -0.049 175.581 175.510 0.200 0.000 1.024 20 N CA 0.905 54.062 53.050 0.179 0.000 0.726 20 N CB -1.640 36.925 38.487 0.131 0.000 0.908 20 N HN 0.353 nan 8.380 nan 0.000 0.542 21 V N -2.545 117.503 119.914 0.223 0.000 2.973 21 V HA 0.752 4.872 4.120 0.001 0.000 0.314 21 V C 0.754 176.990 176.094 0.237 0.000 1.066 21 V CA -0.330 62.084 62.300 0.192 0.000 1.021 21 V CB 2.174 34.065 31.823 0.113 0.000 1.076 21 V HN 0.166 nan 8.190 nan 0.000 0.462 22 T N 4.488 119.132 114.554 0.150 0.000 2.842 22 T HA 0.484 4.834 4.350 0.001 0.000 0.308 22 T C -2.760 171.932 174.700 -0.013 0.000 1.041 22 T CA -0.846 61.311 62.100 0.096 0.000 0.964 22 T CB 1.199 70.102 68.868 0.057 0.000 0.972 22 T HN 0.800 nan 8.240 nan 0.000 0.460 23 P HA 0.409 nan 4.420 nan 0.000 0.279 23 P C -1.103 176.171 177.300 -0.043 0.000 1.239 23 P CA -0.687 62.337 63.100 -0.127 0.000 0.789 23 P CB 0.895 32.501 31.700 -0.157 0.000 0.933 24 L N 4.115 125.255 121.223 -0.137 0.000 2.333 24 L HA 0.480 4.821 4.340 0.001 0.000 0.280 24 L C -0.080 176.665 176.870 -0.209 0.000 1.004 24 L CA -0.191 54.610 54.840 -0.064 0.000 0.820 24 L CB 0.690 42.707 42.059 -0.070 0.000 1.247 24 L HN 0.272 nan 8.230 nan 0.000 0.416 25 F N 0.908 120.815 119.950 -0.071 0.000 2.492 25 F HA 0.431 4.958 4.527 0.001 0.000 0.327 25 F C 0.424 176.197 175.800 -0.045 0.000 1.079 25 F CA -0.956 57.007 58.000 -0.062 0.000 0.967 25 F CB 1.493 40.458 39.000 -0.059 0.000 1.169 25 F HN 0.573 nan 8.300 nan 0.000 0.472 26 D N -0.241 120.225 120.400 0.110 0.000 2.398 26 D HA 0.038 4.679 4.640 0.001 0.000 0.247 26 D C 0.280 176.642 176.300 0.103 0.000 1.227 26 D CA -0.296 53.751 54.000 0.078 0.000 0.980 26 D CB 0.493 41.318 40.800 0.042 0.000 1.106 26 D HN 0.365 nan 8.370 nan 0.000 0.493 27 D N -1.349 119.089 120.400 0.064 0.000 2.350 27 D HA -0.085 4.556 4.640 0.001 0.000 0.216 27 D C 0.923 177.250 176.300 0.045 0.000 0.968 27 D CA 0.910 54.938 54.000 0.047 0.000 0.894 27 D CB -0.232 40.586 40.800 0.030 0.000 0.909 27 D HN 0.423 nan 8.370 nan 0.000 0.520 28 S N -0.687 115.048 115.700 0.059 0.000 2.573 28 S HA 0.140 4.610 4.470 0.001 0.000 0.244 28 S C 0.308 174.955 174.600 0.078 0.000 0.984 28 S CA -0.537 57.695 58.200 0.053 0.000 1.001 28 S CB -0.545 62.682 63.200 0.044 0.000 0.788 28 S HN 0.118 nan 8.310 nan 0.000 0.456 29 N N -0.004 118.763 118.700 0.111 0.000 2.800 29 N HA -0.175 4.566 4.740 0.001 0.000 0.250 29 N C -0.178 175.519 175.510 0.313 0.000 1.078 29 N CA 1.017 54.150 53.050 0.138 0.000 0.804 29 N CB -1.531 36.980 38.487 0.041 0.000 1.135 29 N HN 0.570 nan 8.380 nan 0.000 0.565 33 A N 1.322 123.932 122.820 -0.351 0.000 2.599 33 A HA 0.893 5.213 4.320 0.001 0.000 0.290 33 A C -1.949 175.617 177.584 -0.032 0.000 1.101 33 A CA -0.482 51.475 52.037 -0.132 0.000 0.674 33 A CB 2.056 21.037 19.000 -0.033 0.000 1.277 33 A HN 0.361 nan 8.150 nan 0.000 0.419 34 I N 0.539 121.138 120.570 0.048 0.000 2.644 34 I HA 0.536 4.706 4.170 0.001 0.000 0.291 34 I C -1.722 174.401 176.117 0.010 0.000 1.180 34 I CA -0.887 60.380 61.300 -0.054 0.000 1.040 34 I CB 1.457 39.296 38.000 -0.268 0.000 1.255 34 I HN 0.591 nan 8.210 nan 0.000 0.422 35 I N 6.710 127.297 120.570 0.029 0.000 2.304 35 I HA 0.215 4.385 4.170 0.001 0.000 0.291 35 I C 1.202 177.384 176.117 0.110 0.000 1.018 35 I CA -0.133 61.230 61.300 0.104 0.000 1.260 35 I CB 1.767 39.815 38.000 0.080 0.000 1.390 35 I HN 0.663 nan 8.210 nan 0.000 0.475 36 T N 0.007 114.625 114.554 0.107 0.000 3.037 36 T HA 0.204 4.554 4.350 0.001 0.000 0.252 36 T C 0.412 175.189 174.700 0.130 0.000 1.073 36 T CA 0.195 62.346 62.100 0.086 0.000 1.091 36 T CB 0.249 69.130 68.868 0.023 0.000 0.935 36 T HN 0.427 nan 8.240 nan 0.000 0.488 37 D N 0.326 120.832 120.400 0.177 0.000 2.927 37 D HA 0.513 5.153 4.640 0.001 0.000 0.219 37 D C -1.448 175.001 176.300 0.249 0.000 1.248 37 D CA -0.516 53.571 54.000 0.145 0.000 0.861 37 D CB 2.736 43.579 40.800 0.073 0.000 1.677 37 D HN 0.384 nan 8.370 nan 0.000 0.511 38 F N -0.454 119.525 119.950 0.049 0.000 2.711 38 F HA 0.594 5.121 4.527 0.001 0.000 0.313 38 F C -1.586 174.235 175.800 0.034 0.000 1.141 38 F CA -0.945 57.079 58.000 0.040 0.000 0.941 38 F CB 1.482 40.502 39.000 0.033 0.000 1.349 38 F HN 0.171 nan 8.300 nan 0.000 0.464 39 Q N 1.575 121.422 119.800 0.078 0.000 2.456 39 Q HA 0.614 4.954 4.340 0.001 0.000 0.284 39 Q C -1.927 174.193 176.000 0.200 0.000 1.061 39 Q CA -1.169 54.627 55.803 -0.012 0.000 0.799 39 Q CB 2.955 31.674 28.738 -0.031 0.000 1.445 39 Q HN 0.653 nan 8.270 nan 0.000 0.411 40 I N 1.759 122.417 120.570 0.146 0.000 2.359 40 I HA 0.486 4.657 4.170 0.001 0.000 0.294 40 I C -0.163 175.999 176.117 0.075 0.000 0.987 40 I CA -0.559 60.825 61.300 0.141 0.000 1.225 40 I CB 1.038 39.121 38.000 0.139 0.000 1.366 40 I HN 0.584 nan 8.210 nan 0.000 0.466 41 K N 3.135 123.573 120.400 0.064 0.000 2.400 41 K HA 0.857 5.177 4.320 0.001 0.000 0.246 41 K C 0.058 176.678 176.600 0.034 0.000 0.995 41 K CA -0.499 55.813 56.287 0.042 0.000 0.840 41 K CB 2.340 34.862 32.500 0.038 0.000 1.293 41 K HN 0.873 nan 8.250 nan 0.000 0.445 42 G N 0.329 109.145 108.800 0.025 0.000 2.466 42 G HA2 -0.114 3.847 3.960 0.001 0.000 0.316 42 G HA3 -0.114 3.847 3.960 0.001 0.000 0.316 42 G C -1.005 173.906 174.900 0.019 0.000 1.270 42 G CA -0.238 44.874 45.100 0.020 0.000 0.982 42 G HN 0.833 nan 8.290 nan 0.000 0.506 43 S N -0.469 115.240 115.700 0.016 0.000 2.638 43 S HA 0.846 5.317 4.470 0.001 0.000 0.302 43 S C -3.104 171.504 174.600 0.014 0.000 1.096 43 S CA -1.386 56.823 58.200 0.014 0.000 0.953 43 S CB 2.299 65.506 63.200 0.011 0.000 1.107 43 S HN 0.618 nan 8.310 nan 0.000 0.503 44 P HA 0.245 nan 4.420 nan 0.000 0.260 44 P C 1.056 178.362 177.300 0.010 0.000 1.185 44 P CA 1.638 64.745 63.100 0.012 0.000 0.763 44 P CB -0.054 31.652 31.700 0.011 0.000 0.776 45 G N 2.634 111.440 108.800 0.011 0.000 2.234 45 G HA2 -0.214 3.747 3.960 0.001 0.000 0.235 45 G HA3 -0.214 3.747 3.960 0.001 0.000 0.235 45 G C 0.274 175.179 174.900 0.008 0.000 0.997 45 G CA 0.298 45.403 45.100 0.008 0.000 0.623 45 G HN 0.772 nan 8.290 nan 0.000 0.514 46 T N -0.648 113.912 114.554 0.009 0.000 3.734 46 T HA 0.664 5.015 4.350 0.001 0.000 0.238 46 T C -0.036 174.671 174.700 0.012 0.000 1.205 46 T CA 0.679 62.784 62.100 0.009 0.000 1.606 46 T CB 0.555 69.427 68.868 0.007 0.000 0.832 46 T HN 1.387 nan 8.240 nan 0.000 0.655 47 S N 0.856 116.565 115.700 0.015 0.000 2.681 47 S HA 0.901 5.371 4.470 0.001 0.000 0.299 47 S C -0.840 173.772 174.600 0.020 0.000 1.113 47 S CA -0.821 57.392 58.200 0.021 0.000 1.013 47 S CB 1.891 65.107 63.200 0.026 0.000 1.076 47 S HN 0.487 nan 8.310 nan 0.000 0.534 48 E N -0.021 120.195 120.200 0.028 0.000 2.408 48 E HA 0.520 4.870 4.350 0.001 0.000 0.275 48 E C -1.281 175.346 176.600 0.044 0.000 0.935 48 E CA -0.557 55.858 56.400 0.024 0.000 0.775 48 E CB 1.613 31.323 29.700 0.018 0.000 1.277 48 E HN 0.637 nan 8.360 nan 0.000 0.455 49 I N 1.527 122.115 120.570 0.030 0.000 2.312 49 I HA 0.166 4.337 4.170 0.001 0.000 0.291 49 I C -0.006 176.148 176.117 0.062 0.000 1.031 49 I CA -0.150 61.184 61.300 0.057 0.000 1.293 49 I CB 0.858 38.839 38.000 -0.033 0.000 1.403 49 I HN 0.404 nan 8.210 nan 0.000 0.484 50 E N 7.679 127.949 120.200 0.117 0.000 2.046 50 E HA 0.342 4.692 4.350 0.001 0.000 0.279 50 E C -0.612 176.071 176.600 0.138 0.000 0.989 50 E CA -0.657 55.799 56.400 0.093 0.000 0.798 50 E CB 0.750 30.500 29.700 0.083 0.000 1.086 50 E HN 0.510 nan 8.360 nan 0.000 0.399 51 I N 4.263 124.884 120.570 0.085 0.000 2.452 51 I HA 0.081 4.251 4.170 0.001 0.000 0.287 51 I C 1.355 177.560 176.117 0.146 0.000 1.079 51 I CA 0.055 61.423 61.300 0.113 0.000 1.387 51 I CB 1.280 39.262 38.000 -0.031 0.000 1.404 51 I HN 0.716 nan 8.210 nan 0.000 0.522 52 G N 4.546 113.458 108.800 0.185 0.000 2.471 52 G HA2 0.018 3.978 3.960 0.001 0.000 0.211 52 G HA3 0.018 3.978 3.960 0.001 0.000 0.211 52 G C 0.312 175.329 174.900 0.195 0.000 1.194 52 G CA 0.342 45.534 45.100 0.154 0.000 0.816 52 G HN 0.608 nan 8.290 nan 0.000 0.545 53 S N -1.024 114.805 115.700 0.215 0.000 2.536 53 S HA 0.751 5.221 4.470 0.001 0.000 0.287 53 S C -0.885 173.877 174.600 0.271 0.000 1.101 53 S CA -0.859 57.459 58.200 0.197 0.000 0.950 53 S CB 2.013 65.266 63.200 0.089 0.000 1.056 53 S HN 1.010 nan 8.310 nan 0.000 0.481 54 Y N -1.125 119.201 120.300 0.043 0.000 2.713 54 Y HA 0.845 5.395 4.550 0.001 0.000 0.335 54 Y C -1.958 173.973 175.900 0.052 0.000 1.222 54 Y CA -0.906 57.206 58.100 0.020 0.000 1.061 54 Y CB 0.889 39.368 38.460 0.031 0.000 1.314 54 Y HN 0.672 nan 8.280 nan 0.000 0.453 55 D N -0.095 120.326 120.400 0.036 0.000 2.599 55 D HA 0.571 5.212 4.640 0.001 0.000 0.252 55 D C -1.480 175.039 176.300 0.365 0.000 1.232 55 D CA 0.047 54.125 54.000 0.130 0.000 0.819 55 D CB 2.741 43.677 40.800 0.227 0.000 1.401 55 D HN 0.954 nan 8.370 nan 0.000 0.429 56 T N -2.657 112.132 114.554 0.391 0.000 2.906 56 T HA 0.430 4.781 4.350 0.001 0.000 0.295 56 T C 1.202 175.783 174.700 -0.198 0.000 1.075 56 T CA 0.002 62.141 62.100 0.066 0.000 1.005 56 T CB 1.282 70.248 68.868 0.162 0.000 1.136 56 T HN 0.335 nan 8.240 nan 0.000 0.498 57 T N -0.467 113.527 114.554 -0.933 0.000 2.929 57 T HA -0.025 4.326 4.350 0.001 0.000 0.271 57 T C 1.267 175.703 174.700 -0.441 0.000 1.085 57 T CA 0.830 62.375 62.100 -0.925 0.000 1.125 57 T CB -0.813 67.401 68.868 -1.091 0.000 0.874 57 T HN 0.530 nan 8.240 nan 0.000 0.494 58 F N 2.173 122.093 119.950 -0.051 0.000 2.502 58 F HA 0.228 4.755 4.527 0.001 0.000 0.298 58 F C 1.982 177.792 175.800 0.017 0.000 1.111 58 F CA -0.056 57.941 58.000 -0.006 0.000 1.445 58 F CB -0.798 38.189 39.000 -0.022 0.000 1.081 58 F HN 0.169 nan 8.300 nan 0.000 0.558 59 N N -1.462 117.345 118.700 0.177 0.000 2.515 59 N HA -0.047 4.693 4.740 0.001 0.000 0.185 59 N C -0.815 174.522 175.510 -0.289 0.000 1.109 59 N CA 0.486 53.519 53.050 -0.029 0.000 0.903 59 N CB -0.077 38.397 38.487 -0.022 0.000 0.969 59 N HN 0.230 nan 8.380 nan 0.000 0.450 60 W N -0.455 120.872 121.300 0.044 0.000 3.138 60 W HA 0.339 5.000 4.660 0.001 0.000 0.331 60 W C 0.566 177.090 176.519 0.009 0.000 1.166 60 W CA -0.903 56.458 57.345 0.026 0.000 1.212 60 W CB 1.082 30.611 29.460 0.114 0.000 1.399 60 W HN -0.261 nan 8.180 nan 0.000 0.514 61 D N 1.021 121.564 120.400 0.237 0.000 2.117 61 D HA -0.098 4.542 4.640 0.001 0.000 0.198 61 D C -0.260 176.140 176.300 0.167 0.000 0.982 61 D CA 1.476 55.569 54.000 0.156 0.000 0.828 61 D CB 0.349 41.214 40.800 0.109 0.000 0.967 61 D HN 0.488 nan 8.370 nan 0.000 0.464 62 E N -0.075 120.257 120.200 0.221 0.000 2.235 62 E HA 0.152 4.502 4.350 0.001 0.000 0.252 62 E C -0.902 175.757 176.600 0.098 0.000 0.886 62 E CA -0.659 55.822 56.400 0.135 0.000 0.767 62 E CB 1.393 31.140 29.700 0.078 0.000 1.205 62 E HN -0.123 nan 8.360 nan 0.000 0.421 63 F N 6.031 125.907 119.950 -0.123 0.000 2.557 63 F HA 0.110 4.638 4.527 0.001 0.000 0.384 63 F C -1.407 174.094 175.800 -0.497 0.000 1.057 63 F CA -2.119 55.685 58.000 -0.326 0.000 1.169 63 F CB 0.739 39.645 39.000 -0.157 0.000 1.070 63 F HN 0.334 nan 8.300 nan 0.000 0.554 64 P HA 0.013 nan 4.420 nan 0.000 0.253 64 P C -1.361 175.196 177.300 -1.239 0.000 1.459 64 P CA 0.369 62.777 63.100 -1.154 0.000 0.908 64 P CB -0.432 30.411 31.700 -1.428 0.000 1.470 65 Y N -0.716 119.085 120.300 -0.832 0.000 2.352 65 Y HA 0.391 4.941 4.550 0.001 0.000 0.339 65 Y C 0.414 176.129 175.900 -0.308 0.000 0.992 65 Y CA -1.164 56.577 58.100 -0.597 0.000 1.100 65 Y CB 2.037 40.051 38.460 -0.744 0.000 1.192 65 Y HN -0.338 nan 8.280 nan 0.000 0.458 66 V N 5.566 125.447 119.914 -0.055 0.000 2.409 66 V HA 0.363 4.484 4.120 0.001 0.000 0.291 66 V C -0.024 176.123 176.094 0.089 0.000 1.020 66 V CA -0.728 61.584 62.300 0.018 0.000 0.848 66 V CB 0.905 32.707 31.823 -0.036 0.000 0.990 66 V HN 0.614 nan 8.190 nan 0.000 0.430 70 S N 0.241 115.527 115.700 -0.689 0.000 2.549 70 S HA 0.122 4.592 4.470 0.001 0.000 0.279 70 S C 1.170 175.333 174.600 -0.729 0.000 1.321 70 S CA 0.613 58.114 58.200 -1.166 0.000 1.054 70 S CB 0.771 63.292 63.200 -1.132 0.000 0.899 70 S HN 0.679 nan 8.310 nan 0.000 0.497 71 T N 1.945 116.029 114.554 -0.785 0.000 3.085 71 T HA 0.234 4.584 4.350 0.001 0.000 0.263 71 T C 1.576 176.035 174.700 -0.403 0.000 1.127 71 T CA 0.797 62.398 62.100 -0.833 0.000 1.103 71 T CB -0.655 67.806 68.868 -0.678 0.000 0.921 71 T HN 1.638 nan 8.240 nan 0.000 0.510 72 G N 1.060 109.637 108.800 -0.373 0.000 2.184 72 G HA2 -0.220 3.740 3.960 0.001 0.000 0.264 72 G HA3 -0.220 3.740 3.960 0.001 0.000 0.264 72 G C -0.036 174.739 174.900 -0.209 0.000 0.975 72 G CA 0.431 45.382 45.100 -0.249 0.000 0.642 72 G HN 0.645 nan 8.290 nan 0.000 0.536 73 L N -0.555 120.528 121.223 -0.234 0.000 2.352 73 L HA 0.712 5.052 4.340 0.001 0.000 0.269 73 L C 0.559 177.346 176.870 -0.140 0.000 1.034 73 L CA -0.889 53.822 54.840 -0.215 0.000 0.806 73 L CB 1.450 43.304 42.059 -0.342 0.000 1.244 73 L HN -0.004 nan 8.230 nan 0.000 0.447 74 K N 0.244 120.583 120.400 -0.102 0.000 2.328 74 K HA 0.327 4.648 4.320 0.001 0.000 0.246 74 K C -1.153 175.452 176.600 0.007 0.000 0.955 74 K CA -0.912 55.357 56.287 -0.030 0.000 0.817 74 K CB 1.955 34.442 32.500 -0.022 0.000 1.208 74 K HN 0.609 nan 8.250 nan 0.000 0.432 75 D N 0.579 121.016 120.400 0.061 0.000 2.447 75 D HA 0.001 4.641 4.640 0.001 0.000 0.265 75 D C 0.785 177.134 176.300 0.081 0.000 1.250 75 D CA -0.308 53.756 54.000 0.107 0.000 1.046 75 D CB 0.596 41.488 40.800 0.154 0.000 1.095 75 D HN 0.464 nan 8.370 nan 0.000 0.555 76 K N -0.837 119.620 120.400 0.095 0.000 2.211 76 K HA -0.146 4.175 4.320 0.001 0.000 0.204 76 K C 0.455 177.076 176.600 0.036 0.000 1.047 76 K CA 0.993 57.315 56.287 0.057 0.000 0.935 76 K CB -0.092 32.430 32.500 0.037 0.000 0.728 76 K HN 0.246 nan 8.250 nan 0.000 0.452 77 N N -0.190 118.535 118.700 0.042 0.000 2.268 77 N HA 0.080 4.821 4.740 0.001 0.000 0.204 77 N C 0.291 175.821 175.510 0.033 0.000 1.124 77 N CA 0.824 53.893 53.050 0.032 0.000 0.838 77 N CB 1.015 39.522 38.487 0.033 0.000 0.994 77 N HN 0.433 nan 8.380 nan 0.000 0.489 78 G N -0.335 108.486 108.800 0.034 0.000 2.148 78 G HA2 -0.268 3.692 3.960 0.001 0.000 0.254 78 G HA3 -0.268 3.692 3.960 0.001 0.000 0.254 78 G C -0.064 174.858 174.900 0.038 0.000 0.981 78 G CA 0.182 45.298 45.100 0.027 0.000 0.670 78 G HN 0.195 nan 8.290 nan 0.000 0.528 79 V N 1.032 120.979 119.914 0.056 0.000 2.488 79 V HA 0.265 4.385 4.120 0.001 0.000 0.277 79 V C 0.928 177.074 176.094 0.086 0.000 1.046 79 V CA -0.395 61.952 62.300 0.078 0.000 0.986 79 V CB 1.347 33.225 31.823 0.091 0.000 0.989 79 V HN 0.430 nan 8.190 nan 0.000 0.475 80 E N 4.377 124.638 120.200 0.101 0.000 2.417 80 E HA 0.164 4.515 4.350 0.001 0.000 0.261 80 E C -0.507 176.177 176.600 0.140 0.000 1.000 80 E CA 0.057 56.495 56.400 0.065 0.000 0.919 80 E CB 0.670 30.403 29.700 0.056 0.000 0.955 80 E HN 0.513 nan 8.360 nan 0.000 0.455 81 I N 4.301 124.887 120.570 0.027 0.000 2.371 81 I HA 0.173 4.344 4.170 0.001 0.000 0.290 81 I C -0.151 175.928 176.117 -0.063 0.000 1.028 81 I CA -0.053 61.300 61.300 0.087 0.000 1.345 81 I CB 0.319 38.385 38.000 0.109 0.000 1.407 81 I HN 0.339 nan 8.210 nan 0.000 0.501 82 F N 3.630 123.559 119.950 -0.035 0.000 2.523 82 F HA 0.326 4.854 4.527 0.001 0.000 0.329 82 F C 0.813 176.593 175.800 -0.032 0.000 1.061 82 F CA -0.812 57.155 58.000 -0.055 0.000 0.967 82 F CB 1.118 40.130 39.000 0.020 0.000 1.218 82 F HN 0.421 nan 8.300 nan 0.000 0.480 83 E N 0.513 120.823 120.200 0.184 0.000 2.502 83 E HA 0.227 4.578 4.350 0.001 0.000 0.261 83 E C 0.962 177.704 176.600 0.236 0.000 0.974 83 E CA 1.365 57.912 56.400 0.245 0.000 0.936 83 E CB 0.281 30.204 29.700 0.371 0.000 0.926 83 E HN 0.840 nan 8.360 nan 0.000 0.459 84 G N 3.725 112.624 108.800 0.165 0.000 2.253 84 G HA2 -0.244 3.717 3.960 0.001 0.000 0.251 84 G HA3 -0.244 3.717 3.960 0.001 0.000 0.251 84 G C -0.021 174.919 174.900 0.067 0.000 0.998 84 G CA 0.176 45.334 45.100 0.096 0.000 0.621 84 G HN 0.650 nan 8.290 nan 0.000 0.524 85 D N 0.271 120.739 120.400 0.115 0.000 2.378 85 D HA 0.474 5.114 4.640 0.001 0.000 0.238 85 D C 0.760 177.123 176.300 0.105 0.000 1.180 85 D CA 0.485 54.550 54.000 0.109 0.000 0.895 85 D CB 0.764 41.658 40.800 0.157 0.000 1.192 85 D HN 0.354 nan 8.370 nan 0.000 0.438 86 I N 1.902 122.536 120.570 0.108 0.000 2.447 86 I HA 0.184 4.354 4.170 0.001 0.000 0.287 86 I C -0.774 175.449 176.117 0.177 0.000 1.023 86 I CA -0.702 60.673 61.300 0.124 0.000 1.083 86 I CB 1.332 39.368 38.000 0.060 0.000 1.245 86 I HN -0.021 nan 8.210 nan 0.000 0.434 87 L N 6.840 128.226 121.223 0.272 0.000 2.322 87 L HA 0.684 5.024 4.340 0.001 0.000 0.269 87 L C -0.410 176.707 176.870 0.413 0.000 1.012 87 L CA -0.761 54.302 54.840 0.371 0.000 0.815 87 L CB 1.964 44.338 42.059 0.525 0.000 1.295 87 L HN 0.296 nan 8.230 nan 0.000 0.438 88 V N 1.037 121.197 119.914 0.409 0.000 2.925 88 V HA 0.410 4.530 4.120 0.001 0.000 0.311 88 V C -1.368 174.824 176.094 0.164 0.000 1.104 88 V CA -0.767 61.727 62.300 0.322 0.000 0.954 88 V CB 2.039 33.949 31.823 0.145 0.000 1.022 88 V HN 0.581 nan 8.190 nan 0.000 0.427 89 Y N 3.481 123.641 120.300 -0.233 0.000 2.544 89 Y HA 0.236 4.786 4.550 0.000 0.000 0.330 89 Y C 0.701 176.443 175.900 -0.263 0.000 1.136 89 Y CA 0.158 57.862 58.100 -0.661 0.000 1.417 89 Y CB 0.849 38.977 38.460 -0.554 0.000 1.229 89 Y HN 0.802 nan 8.280 nan 0.000 0.532 90 D N 5.464 125.468 120.400 -0.661 0.000 2.801 90 D HA 0.241 4.881 4.640 0.001 0.000 0.232 90 D C -0.356 175.736 176.300 -0.346 0.000 1.128 90 D CA 0.021 53.800 54.000 -0.368 0.000 1.003 90 D CB -0.703 39.920 40.800 -0.295 0.000 1.110 90 D HN 0.651 nan 8.370 nan 0.000 0.477 91 A N 2.464 125.202 122.820 -0.136 0.000 2.425 91 A HA 0.443 4.763 4.320 0.001 0.000 0.242 91 A C -1.858 175.728 177.584 0.003 0.000 1.077 91 A CA -0.995 51.065 52.037 0.038 0.000 0.781 91 A CB -0.073 19.043 19.000 0.192 0.000 1.020 91 A HN 0.369 nan 8.150 nan 0.000 0.494 92 P HA 0.058 nan 4.420 nan 0.000 0.267 92 P C 0.674 177.980 177.300 0.011 0.000 1.200 92 P CA -0.132 62.973 63.100 0.009 0.000 0.772 92 P CB 0.583 32.301 31.700 0.029 0.000 0.855 93 K N 2.278 122.666 120.400 -0.020 0.000 2.097 93 K HA -0.112 4.209 4.320 0.001 0.000 0.206 93 K C 0.690 177.253 176.600 -0.062 0.000 1.049 93 K CA 0.991 57.260 56.287 -0.030 0.000 0.933 93 K CB -0.143 32.331 32.500 -0.044 0.000 0.717 93 K HN 0.246 nan 8.250 nan 0.000 0.442 94 K N 0.601 120.923 120.400 -0.130 0.000 2.436 94 K HA -0.117 4.203 4.320 0.001 0.000 0.275 94 K C -0.833 175.605 176.600 -0.270 0.000 0.999 94 K CA 0.200 56.276 56.287 -0.352 0.000 0.980 94 K CB -0.010 32.159 32.500 -0.552 0.000 0.919 94 K HN 0.280 nan 8.250 nan 0.000 0.484 95 Y N -0.971 119.343 120.300 0.023 0.000 3.305 95 Y HA -0.301 4.249 4.550 0.000 0.000 0.212 95 Y C 0.300 176.236 175.900 0.059 0.000 1.248 95 Y CA 0.026 58.148 58.100 0.036 0.000 1.359 95 Y CB -2.351 36.132 38.460 0.039 0.000 1.407 95 Y HN 0.580 nan 8.280 nan 0.000 0.572 96 A N 0.698 123.584 122.820 0.110 0.000 2.546 96 A HA 0.250 4.571 4.320 0.001 0.000 0.243 96 A C 0.276 177.941 177.584 0.136 0.000 1.063 96 A CA 0.356 52.455 52.037 0.103 0.000 0.757 96 A CB 0.147 19.170 19.000 0.038 0.000 0.991 96 A HN 0.575 nan 8.150 nan 0.000 0.503 97 H N 2.232 121.331 119.070 0.049 0.000 2.768 97 H HA 0.390 4.947 4.556 0.001 0.000 0.371 97 H C 0.068 175.410 175.328 0.022 0.000 1.151 97 H CA -0.783 55.286 56.048 0.035 0.000 1.165 97 H CB 1.257 31.041 29.762 0.036 0.000 1.722 97 H HN 0.896 nan 8.280 nan 0.000 0.543 98 R N 3.587 124.130 120.500 0.072 0.000 2.585 98 R HA 0.234 4.574 4.340 0.001 0.000 0.275 98 R C -0.690 175.736 176.300 0.211 0.000 1.018 98 R CA 0.036 56.199 56.100 0.104 0.000 1.072 98 R CB 0.682 30.983 30.300 0.002 0.000 0.953 98 R HN 0.475 nan 8.270 nan 0.000 0.419 99 R N 2.003 122.566 120.500 0.106 0.000 2.795 99 R HA 0.330 4.670 4.340 0.001 0.000 0.275 99 R C -0.670 175.645 176.300 0.025 0.000 0.981 99 R CA -1.009 55.141 56.100 0.084 0.000 0.917 99 R CB 2.462 32.821 30.300 0.099 0.000 1.202 99 R HN 0.655 nan 8.270 nan 0.000 0.469 103 E N 3.833 124.177 120.200 0.240 0.000 2.343 103 E HA 0.250 4.601 4.350 0.001 0.000 0.269 103 E C -0.300 176.383 176.600 0.139 0.000 1.047 103 E CA -0.681 55.812 56.400 0.155 0.000 0.874 103 E CB 0.775 30.539 29.700 0.107 0.000 1.033 103 E HN 0.285 nan 8.360 nan 0.000 0.409 104 I N 3.082 123.701 120.570 0.083 0.000 2.342 104 I HA 0.389 4.560 4.170 0.001 0.000 0.291 104 I C 0.365 176.530 176.117 0.081 0.000 1.010 104 I CA -0.129 61.162 61.300 -0.015 0.000 1.308 104 I CB 0.218 38.164 38.000 -0.090 0.000 1.400 104 I HN 0.592 nan 8.210 nan 0.000 0.488 105 A N 6.458 129.346 122.820 0.112 0.000 2.524 105 A HA 0.739 5.059 4.320 0.001 0.000 0.286 105 A C -1.844 175.918 177.584 0.297 0.000 1.203 105 A CA -0.527 51.628 52.037 0.197 0.000 0.736 105 A CB 1.719 20.781 19.000 0.103 0.000 1.322 105 A HN 0.553 nan 8.150 nan 0.000 0.424 106 Y N -0.198 120.163 120.300 0.103 0.000 2.409 106 Y HA 0.668 5.219 4.550 0.001 0.000 0.343 106 Y C -0.156 175.744 175.900 0.001 0.000 0.973 106 Y CA 0.087 58.139 58.100 -0.080 0.000 1.064 106 Y CB 1.677 39.955 38.460 -0.304 0.000 1.207 106 Y HN 1.243 nan 8.280 nan 0.000 0.452 107 A N 3.816 126.339 122.820 -0.494 0.000 2.608 107 A HA 0.495 4.816 4.320 0.001 0.000 0.292 107 A C -0.555 176.840 177.584 -0.314 0.000 1.066 107 A CA -0.195 51.685 52.037 -0.261 0.000 0.676 107 A CB 0.888 19.826 19.000 -0.103 0.000 1.277 107 A HN 0.765 nan 8.150 nan 0.000 0.413 108 D N -0.293 120.018 120.400 -0.149 0.000 2.751 108 D HA -0.039 4.601 4.640 0.001 0.000 0.233 108 D C 1.179 177.385 176.300 -0.156 0.000 1.149 108 D CA 3.178 57.136 54.000 -0.070 0.000 0.682 108 D CB -1.093 39.728 40.800 0.036 0.000 1.068 108 D HN 2.438 nan 8.370 nan 0.000 0.429 109 G N -0.228 108.420 108.800 -0.253 0.000 2.143 109 G HA2 -0.321 3.639 3.960 0.001 0.000 0.249 109 G HA3 -0.321 3.639 3.960 0.001 0.000 0.249 109 G C 0.225 174.927 174.900 -0.330 0.000 0.981 109 G CA 0.745 45.746 45.100 -0.165 0.000 0.665 109 G HN 0.931 nan 8.290 nan 0.000 0.528 110 R N -1.570 118.460 120.500 -0.783 0.000 2.710 110 R HA 0.655 4.996 4.340 0.001 0.000 0.270 110 R C -1.060 174.753 176.300 -0.812 0.000 1.021 110 R CA -1.171 54.566 56.100 -0.604 0.000 0.889 110 R CB 0.575 30.580 30.300 -0.490 0.000 1.243 110 R HN 0.092 nan 8.270 nan 0.000 0.464 111 F N 1.123 120.965 119.950 -0.180 0.000 2.429 111 F HA 0.431 4.958 4.527 0.001 0.000 0.348 111 F C -0.071 175.509 175.800 -0.367 0.000 1.109 111 F CA 0.227 58.153 58.000 -0.124 0.000 1.232 111 F CB 0.581 39.602 39.000 0.036 0.000 1.157 111 F HN 0.293 nan 8.300 nan 0.000 0.564 112 F N 1.536 121.366 119.950 -0.201 0.000 2.551 112 F HA 0.427 4.955 4.527 0.001 0.000 0.316 112 F C -0.968 174.611 175.800 -0.369 0.000 1.089 112 F CA -1.061 56.803 58.000 -0.226 0.000 0.915 112 F CB 1.339 40.265 39.000 -0.124 0.000 1.186 112 F HN 0.378 nan 8.300 nan 0.000 0.456 113 W N 1.847 123.029 121.300 -0.196 0.000 2.417 113 W HA 0.604 5.265 4.660 0.000 0.000 0.317 113 W C -0.621 175.887 176.519 -0.018 0.000 1.121 113 W CA -1.808 55.449 57.345 -0.146 0.000 1.208 113 W CB -0.314 29.064 29.460 -0.136 0.000 1.253 113 W HN 0.474 nan 8.180 nan 0.000 0.533 114 E N 2.120 122.452 120.200 0.219 0.000 2.366 114 E HA 0.203 4.554 4.350 0.001 0.000 0.266 114 E C -0.692 175.980 176.600 0.119 0.000 1.051 114 E CA -0.559 55.811 56.400 -0.049 0.000 0.884 114 E CB 0.345 29.921 29.700 -0.206 0.000 1.006 114 E HN 0.430 nan 8.360 nan 0.000 0.417 115 F N -0.143 119.879 119.950 0.121 0.000 3.074 115 F HA -0.209 4.319 4.527 0.001 0.000 0.287 115 F C -0.537 175.284 175.800 0.036 0.000 0.932 115 F CA 0.169 58.234 58.000 0.109 0.000 0.995 115 F CB -1.320 37.765 39.000 0.142 0.000 0.966 115 F HN 0.282 nan 8.300 nan 0.000 0.721 116 L N 1.147 122.364 121.223 -0.009 0.000 2.455 116 L HA 0.457 4.798 4.340 0.001 0.000 0.264 116 L C 0.890 177.715 176.870 -0.075 0.000 0.968 116 L CA -0.639 54.055 54.840 -0.242 0.000 0.827 116 L CB 1.125 42.627 42.059 -0.928 0.000 1.317 116 L HN 0.080 nan 8.230 nan 0.000 0.407 117 D N 3.376 123.745 120.400 -0.051 0.000 2.178 117 D HA -0.103 4.538 4.640 0.001 0.000 0.202 117 D C 0.527 176.871 176.300 0.074 0.000 0.974 117 D CA 0.827 54.842 54.000 0.025 0.000 0.841 117 D CB -0.070 40.738 40.800 0.013 0.000 0.953 117 D HN 0.389 nan 8.370 nan 0.000 0.478 118 L N 1.151 122.417 121.223 0.072 0.000 2.452 118 L HA 0.150 4.490 4.340 0.001 0.000 0.267 118 L C 0.362 177.480 176.870 0.414 0.000 1.188 118 L CA -0.773 54.192 54.840 0.209 0.000 0.821 118 L CB 1.545 43.754 42.059 0.250 0.000 1.102 118 L HN -0.208 nan 8.230 nan 0.000 0.470 119 V N 2.262 122.332 119.914 0.262 0.000 2.555 119 V HA -0.028 4.092 4.120 0.001 0.000 0.286 119 V C 0.084 176.231 176.094 0.088 0.000 1.044 119 V CA -0.211 62.191 62.300 0.170 0.000 1.026 119 V CB 0.761 32.592 31.823 0.013 0.000 0.981 119 V HN 0.383 nan 8.190 nan 0.000 0.480 120 F N 7.171 126.881 119.950 -0.400 0.000 2.519 120 F HA 0.447 4.975 4.527 0.002 0.000 0.375 120 F C 0.437 175.885 175.800 -0.586 0.000 1.084 120 F CA -0.394 56.984 58.000 -1.037 0.000 1.147 120 F CB -0.203 38.077 39.000 -1.200 0.000 1.088 120 F HN 0.747 nan 8.300 nan 0.000 0.555 121 C N 3.387 122.150 119.300 -0.896 0.000 3.321 121 C HA 0.370 4.831 4.460 0.001 0.000 0.329 121 C C 0.945 175.587 174.990 -0.581 0.000 1.394 121 C CA -0.823 57.800 59.018 -0.658 0.000 1.291 121 C CB 1.256 28.793 27.740 -0.339 0.000 1.606 121 C HN 0.745 nan 8.230 nan 0.000 0.463 122 Q N 2.089 121.640 119.800 -0.415 0.000 2.084 122 Q HA -0.103 4.238 4.340 0.001 0.000 0.202 122 Q C 2.271 178.176 176.000 -0.159 0.000 0.978 122 Q CA 3.079 58.708 55.803 -0.290 0.000 0.844 122 Q CB -0.258 28.357 28.738 -0.205 0.000 0.898 122 Q HN 1.058 nan 8.270 nan 0.000 0.426 123 S N -0.366 115.257 115.700 -0.128 0.000 2.382 123 S HA -0.123 4.347 4.470 0.001 0.000 0.228 123 S C 1.751 176.366 174.600 0.025 0.000 1.027 123 S CA 1.239 59.413 58.200 -0.043 0.000 0.991 123 S CB -0.482 62.678 63.200 -0.067 0.000 0.823 123 S HN 0.386 nan 8.310 nan 0.000 0.469 124 N N 1.709 120.404 118.700 -0.009 0.000 2.244 124 N HA 0.155 4.895 4.740 0.001 0.000 0.183 124 N C 1.648 177.385 175.510 0.380 0.000 1.016 124 N CA 1.136 54.287 53.050 0.169 0.000 0.866 124 N CB -0.489 38.117 38.487 0.198 0.000 0.980 124 N HN 0.509 nan 8.380 nan 0.000 0.430 125 I N 0.545 121.215 120.570 0.167 0.000 2.286 125 I HA -0.208 3.962 4.170 0.001 0.000 0.248 125 I C 1.522 177.864 176.117 0.375 0.000 1.115 125 I CA 0.974 62.451 61.300 0.295 0.000 1.392 125 I CB -0.006 37.998 38.000 0.006 0.000 1.065 125 I HN 0.057 nan 8.210 nan 0.000 0.418 126 L N -1.272 120.097 121.223 0.243 0.000 2.585 126 L HA 0.063 4.403 4.340 0.001 0.000 0.226 126 L C 0.571 177.591 176.870 0.250 0.000 1.113 126 L CA -0.361 54.596 54.840 0.195 0.000 0.876 126 L CB -0.272 41.853 42.059 0.110 0.000 1.072 126 L HN 0.119 nan 8.230 nan 0.000 0.468 127 Y N 2.095 122.500 120.300 0.176 0.000 2.610 127 Y HA 0.052 4.602 4.550 -0.000 0.000 0.332 127 Y C 1.310 177.310 175.900 0.166 0.000 1.201 127 Y CA -0.247 57.949 58.100 0.158 0.000 1.465 127 Y CB 0.186 38.760 38.460 0.190 0.000 1.283 127 Y HN 0.119 nan 8.280 nan 0.000 0.563 128 R N 1.494 121.845 120.500 -0.248 0.000 3.934 128 R HA -0.342 3.998 4.340 0.001 0.000 0.384 128 R C 0.842 177.082 176.300 -0.100 0.000 0.241 128 R CA 1.789 57.746 56.100 -0.239 0.000 1.241 128 R CB -1.237 28.912 30.300 -0.253 0.000 0.999 128 R HN 0.759 nan 8.270 nan 0.000 0.562 129 D N 1.685 122.008 120.400 -0.128 0.000 2.347 129 D HA 0.129 4.769 4.640 0.001 0.000 0.215 129 D C 1.120 177.161 176.300 -0.433 0.000 0.976 129 D CA 1.482 55.279 54.000 -0.340 0.000 0.884 129 D CB -0.082 40.412 40.800 -0.510 0.000 0.915 129 D HN 0.661 nan 8.370 nan 0.000 0.526 130 G N 0.175 108.793 108.800 -0.304 0.000 2.860 130 G HA2 -0.254 3.706 3.960 0.001 0.000 0.553 130 G HA3 -0.254 3.706 3.960 0.001 0.000 0.553 130 G C -1.074 173.659 174.900 -0.277 0.000 1.439 130 G CA -0.745 44.301 45.100 -0.090 0.000 0.879 130 G HN 0.211 nan 8.290 nan 0.000 0.545 131 Y N -1.163 119.179 120.300 0.070 0.000 2.468 131 Y HA 0.743 5.293 4.550 0.000 0.000 0.342 131 Y C 0.856 176.829 175.900 0.123 0.000 1.021 131 Y CA -0.878 57.310 58.100 0.147 0.000 1.079 131 Y CB 2.028 40.711 38.460 0.371 0.000 1.226 131 Y HN 0.577 nan 8.280 nan 0.000 0.460 132 L N 2.656 124.026 121.223 0.244 0.000 2.362 132 L HA 0.533 4.874 4.340 0.001 0.000 0.271 132 L C -0.960 176.037 176.870 0.211 0.000 1.002 132 L CA -1.279 53.667 54.840 0.176 0.000 0.818 132 L CB 2.014 44.123 42.059 0.083 0.000 1.298 132 L HN 0.316 nan 8.230 nan 0.000 0.420 133 V N 4.385 124.407 119.914 0.180 0.000 2.521 133 V HA 0.030 4.151 4.120 0.001 0.000 0.286 133 V C 0.917 177.080 176.094 0.115 0.000 1.034 133 V CA 0.143 62.541 62.300 0.164 0.000 1.045 133 V CB 1.230 33.142 31.823 0.149 0.000 0.974 133 V HN 0.559 nan 8.190 nan 0.000 0.480 134 I N 3.162 123.794 120.570 0.104 0.000 3.708 134 I HA 0.388 4.559 4.170 0.001 0.000 0.302 134 I C 1.119 177.261 176.117 0.042 0.000 1.255 134 I CA 1.047 62.387 61.300 0.066 0.000 1.362 134 I CB -0.320 37.718 38.000 0.062 0.000 1.100 134 I HN 0.789 nan 8.210 nan 0.000 0.434 135 G N 1.204 110.029 108.800 0.042 0.000 2.392 135 G HA2 0.273 4.234 3.960 0.001 0.000 0.260 135 G HA3 0.273 4.234 3.960 0.001 0.000 0.260 135 G C -1.635 173.266 174.900 0.001 0.000 1.226 135 G CA -0.246 44.859 45.100 0.009 0.000 0.913 135 G HN 0.344 nan 8.290 nan 0.000 0.483 136 N N -1.846 116.823 118.700 -0.051 0.000 2.853 136 N HA 0.481 5.222 4.740 0.001 0.000 0.258 136 N C 1.129 176.537 175.510 -0.170 0.000 1.444 136 N CA -0.335 52.670 53.050 -0.076 0.000 0.837 136 N CB 1.263 39.714 38.487 -0.060 0.000 1.489 136 N HN 0.967 nan 8.380 nan 0.000 0.529 137 I N -3.608 116.817 120.570 -0.240 0.000 2.614 137 I HA -0.098 4.073 4.170 0.001 0.000 0.258 137 I C 0.899 176.707 176.117 -0.515 0.000 1.189 137 I CA 1.024 62.116 61.300 -0.348 0.000 1.462 137 I CB -0.427 37.343 38.000 -0.383 0.000 1.092 137 I HN 0.452 nan 8.210 nan 0.000 0.442 138 H N 1.455 120.277 119.070 -0.412 0.000 2.355 138 H HA 0.105 4.662 4.556 0.001 0.000 0.303 138 H C 1.757 176.573 175.328 -0.853 0.000 1.061 138 H CA 1.529 57.100 56.048 -0.794 0.000 1.368 138 H CB -0.006 28.893 29.762 -1.438 0.000 1.412 138 H HN 0.512 nan 8.280 nan 0.000 0.523 139 E N 0.605 120.415 120.200 -0.650 0.000 2.230 139 E HA -0.037 4.313 4.350 0.001 0.000 0.192 139 E C 0.038 176.516 176.600 -0.203 0.000 0.987 139 E CA 0.426 56.567 56.400 -0.432 0.000 0.841 139 E CB 0.152 29.683 29.700 -0.283 0.000 0.783 139 E HN 0.444 nan 8.360 nan 0.000 0.481 140 N N 0.640 119.228 118.700 -0.188 0.000 2.679 140 N HA 0.077 4.817 4.740 0.001 0.000 0.302 140 N C -2.259 173.190 175.510 -0.101 0.000 1.941 140 N CA -0.780 52.205 53.050 -0.108 0.000 0.875 140 N CB 1.223 39.665 38.487 -0.074 0.000 1.278 140 N HN 0.011 nan 8.380 nan 0.000 0.490 141 P HA -0.174 nan 4.420 nan 0.000 0.226 141 P C 1.019 178.283 177.300 -0.060 0.000 1.153 141 P CA 1.088 64.133 63.100 -0.092 0.000 0.777 141 P CB 0.356 32.006 31.700 -0.082 0.000 0.794 142 E N 0.872 121.042 120.200 -0.050 0.000 2.333 142 E HA -0.134 4.216 4.350 0.001 0.000 0.198 142 E C 1.831 178.408 176.600 -0.038 0.000 1.007 142 E CA 0.741 57.119 56.400 -0.038 0.000 0.845 142 E CB -1.227 28.456 29.700 -0.029 0.000 0.766 142 E HN 0.322 nan 8.360 nan 0.000 0.507 143 L N 0.111 121.310 121.223 -0.040 0.000 2.291 143 L HA -0.011 4.329 4.340 0.001 0.000 0.214 143 L C 2.276 179.120 176.870 -0.043 0.000 1.120 143 L CA 0.682 55.501 54.840 -0.035 0.000 0.799 143 L CB -0.193 41.851 42.059 -0.026 0.000 0.925 143 L HN 0.109 nan 8.230 nan 0.000 0.446 144 L N -1.425 119.771 121.223 -0.045 0.000 2.693 144 L HA 0.133 4.474 4.340 0.001 0.000 0.235 144 L C 1.367 178.203 176.870 -0.056 0.000 1.127 144 L CA -0.199 54.612 54.840 -0.049 0.000 0.914 144 L CB 0.139 42.180 42.059 -0.029 0.000 1.193 144 L HN 0.200 nan 8.230 nan 0.000 0.502 145 E N 0.000 120.170 120.200 -0.049 0.000 2.725 145 E HA 0.000 4.350 4.350 0.001 0.000 0.291 145 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 145 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 145 E HN 0.000 nan 8.360 nan 0.000 0.440