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_C DATA FIRST_RESID 2 DATA SEQUENCE SLIPKFRAWD TYEKEXLENV TPLFDDSNSX IAIITDFQIK GSPGTSEIEI DATA SEQUENCE GSYDTTFNWD EFPYVIXQST GLKDKNGVEI FEGDILVYDA PKKYAHRRSX DATA SEQUENCE HEIAYADGRF FWEFLDLVFC QSNILYRDGY LVIGNIHENP ELL 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 0.000 174.596 174.600 -0.007 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 2 S CB 0.000 63.201 63.200 0.001 0.000 0.593 3 L N 3.999 125.222 121.223 -0.000 0.000 2.260 3 L HA 0.634 4.975 4.340 0.002 0.000 0.289 3 L C -0.532 176.315 176.870 -0.039 0.000 1.057 3 L CA -0.384 54.447 54.840 -0.014 0.000 0.811 3 L CB 0.562 42.637 42.059 0.027 0.000 1.184 3 L HN 0.303 nan 8.230 nan 0.000 0.429 4 I N 7.576 128.108 120.570 -0.062 0.000 2.533 4 I HA 0.191 4.362 4.170 0.002 0.000 0.284 4 I C -1.736 174.311 176.117 -0.117 0.000 1.109 4 I CA -1.571 59.692 61.300 -0.063 0.000 1.412 4 I CB 0.429 38.395 38.000 -0.056 0.000 1.396 4 I HN 0.556 nan 8.210 nan 0.000 0.543 5 P HA 0.208 nan 4.420 nan 0.000 0.276 5 P C -0.899 176.231 177.300 -0.283 0.000 1.253 5 P CA -0.337 62.628 63.100 -0.224 0.000 0.766 5 P CB 0.584 32.287 31.700 0.005 0.000 0.845 6 K N 3.374 123.434 120.400 -0.567 0.000 2.513 6 K HA 0.554 4.875 4.320 0.002 0.000 0.251 6 K C -1.697 174.637 176.600 -0.444 0.000 0.939 6 K CA -0.581 55.529 56.287 -0.295 0.000 0.793 6 K CB 1.136 33.557 32.500 -0.131 0.000 1.241 6 K HN 0.159 nan 8.250 nan 0.000 0.431 7 F N 2.409 122.522 119.950 0.270 0.000 2.577 7 F HA 0.556 5.084 4.527 0.002 0.000 0.318 7 F C 0.138 176.099 175.800 0.268 0.000 1.065 7 F CA -0.807 57.381 58.000 0.313 0.000 0.929 7 F CB 1.878 40.997 39.000 0.198 0.000 1.237 7 F HN 0.484 nan 8.300 nan 0.000 0.468 8 R N 1.328 122.045 120.500 0.362 0.000 2.892 8 R HA 0.998 5.339 4.340 0.002 0.000 0.265 8 R C -1.804 174.578 176.300 0.137 0.000 1.025 8 R CA -1.236 54.914 56.100 0.084 0.000 0.982 8 R CB 2.051 32.174 30.300 -0.295 0.000 1.185 8 R HN 0.722 nan 8.270 nan 0.000 0.484 9 A N 1.537 124.409 122.820 0.087 0.000 2.422 9 A HA 0.377 4.698 4.320 0.002 0.000 0.302 9 A C -1.867 175.791 177.584 0.123 0.000 1.041 9 A CA -0.787 51.310 52.037 0.099 0.000 0.708 9 A CB 1.267 20.304 19.000 0.061 0.000 1.257 9 A HN 0.764 nan 8.150 nan 0.000 0.414 10 W N 3.472 124.694 121.300 -0.130 0.000 2.338 10 W HA 0.380 5.041 4.660 0.002 0.000 0.307 10 W C -1.333 175.080 176.519 -0.178 0.000 1.167 10 W CA -0.009 57.232 57.345 -0.174 0.000 1.208 10 W CB 1.193 30.433 29.460 -0.367 0.000 1.228 10 W HN 0.733 nan 8.180 nan 0.000 0.499 11 D N 4.410 124.322 120.400 -0.814 0.000 2.396 11 D HA 0.025 4.666 4.640 0.002 0.000 0.225 11 D C 1.444 177.109 176.300 -1.058 0.000 1.121 11 D CA -0.050 53.460 54.000 -0.817 0.000 0.853 11 D CB 1.324 41.812 40.800 -0.520 0.000 1.043 11 D HN 0.455 nan 8.370 nan 0.000 0.500 12 T N 1.323 115.422 114.554 -0.757 0.000 2.995 12 T HA -0.181 4.170 4.350 0.002 0.000 0.269 12 T C 1.741 176.282 174.700 -0.265 0.000 1.091 12 T CA 0.686 62.551 62.100 -0.392 0.000 1.128 12 T CB -0.431 68.370 68.868 -0.113 0.000 0.891 12 T HN 0.477 nan 8.240 nan 0.000 0.492 13 Y N 1.788 121.810 120.300 -0.464 0.000 2.231 13 Y HA 0.149 4.700 4.550 0.002 0.000 0.294 13 Y C 2.335 178.112 175.900 -0.204 0.000 1.120 13 Y CA 1.125 59.076 58.100 -0.248 0.000 1.141 13 Y CB 0.158 38.501 38.460 -0.196 0.000 1.022 13 Y HN 0.081 nan 8.280 nan 0.000 0.523 14 E N 0.557 120.655 120.200 -0.170 0.000 2.442 14 E HA -0.017 4.334 4.350 0.002 0.000 0.195 14 E C -0.064 176.354 176.600 -0.305 0.000 1.030 14 E CA 0.464 56.746 56.400 -0.196 0.000 0.869 14 E CB 0.069 29.709 29.700 -0.101 0.000 0.857 14 E HN 0.403 nan 8.360 nan 0.000 0.505 15 K N 1.570 121.678 120.400 -0.486 0.000 3.244 15 K HA -0.220 4.102 4.320 0.002 0.000 0.270 15 K C 0.061 176.235 176.600 -0.710 0.000 1.016 15 K CA 0.947 56.901 56.287 -0.555 0.000 0.754 15 K CB -1.451 31.007 32.500 -0.070 0.000 1.326 15 K HN 0.440 nan 8.250 nan 0.000 0.465 19 E N 1.220 121.426 120.200 0.009 0.000 2.250 19 E HA 0.336 4.687 4.350 0.002 0.000 0.269 19 E C -0.206 176.434 176.600 0.067 0.000 1.018 19 E CA -0.722 55.687 56.400 0.013 0.000 0.873 19 E CB 1.145 30.848 29.700 0.006 0.000 1.134 19 E HN 0.598 nan 8.360 nan 0.000 0.403 20 N N -0.837 117.934 118.700 0.118 0.000 2.714 20 N HA -0.188 4.553 4.740 0.002 0.000 0.253 20 N C -0.161 175.456 175.510 0.179 0.000 1.024 20 N CA 0.644 53.791 53.050 0.162 0.000 0.726 20 N CB -1.272 37.285 38.487 0.116 0.000 0.908 20 N HN 0.305 nan 8.380 nan 0.000 0.542 21 V N -2.920 117.114 119.914 0.199 0.000 2.863 21 V HA 0.726 4.847 4.120 0.002 0.000 0.307 21 V C 0.688 176.911 176.094 0.214 0.000 1.061 21 V CA -0.312 62.085 62.300 0.162 0.000 1.024 21 V CB 2.124 33.993 31.823 0.077 0.000 1.049 21 V HN 0.114 nan 8.190 nan 0.000 0.471 22 T N 5.038 119.667 114.554 0.125 0.000 2.842 22 T HA 0.495 4.846 4.350 0.002 0.000 0.308 22 T C -2.749 171.921 174.700 -0.049 0.000 1.041 22 T CA -0.867 61.274 62.100 0.068 0.000 0.964 22 T CB 1.282 70.173 68.868 0.039 0.000 0.972 22 T HN 0.786 nan 8.240 nan 0.000 0.460 23 P HA 0.433 nan 4.420 nan 0.000 0.279 23 P C -1.080 176.174 177.300 -0.077 0.000 1.239 23 P CA -0.691 62.316 63.100 -0.155 0.000 0.789 23 P CB 0.834 32.439 31.700 -0.159 0.000 0.933 24 L N 4.018 125.141 121.223 -0.166 0.000 2.333 24 L HA 0.490 4.831 4.340 0.002 0.000 0.280 24 L C -0.137 176.576 176.870 -0.262 0.000 1.004 24 L CA -0.179 54.595 54.840 -0.111 0.000 0.820 24 L CB 0.776 42.757 42.059 -0.131 0.000 1.247 24 L HN 0.262 nan 8.230 nan 0.000 0.416 25 F N 0.910 120.802 119.950 -0.096 0.000 2.538 25 F HA 0.437 4.965 4.527 0.002 0.000 0.325 25 F C 0.439 176.195 175.800 -0.072 0.000 1.066 25 F CA -0.875 57.078 58.000 -0.079 0.000 0.946 25 F CB 1.514 40.474 39.000 -0.067 0.000 1.199 25 F HN 0.578 nan 8.300 nan 0.000 0.473 26 D N -0.344 120.109 120.400 0.088 0.000 2.414 26 D HA 0.033 4.675 4.640 0.002 0.000 0.251 26 D C -0.045 176.303 176.300 0.080 0.000 1.252 26 D CA -0.310 53.718 54.000 0.047 0.000 0.999 26 D CB 0.414 41.223 40.800 0.015 0.000 1.093 26 D HN 0.358 nan 8.370 nan 0.000 0.515 27 D N -1.468 118.958 120.400 0.043 0.000 2.344 27 D HA 0.024 4.665 4.640 0.002 0.000 0.242 27 D C 0.276 176.598 176.300 0.035 0.000 1.159 27 D CA 0.355 54.375 54.000 0.034 0.000 0.859 27 D CB -0.279 40.531 40.800 0.016 0.000 0.925 27 D HN 0.286 nan 8.370 nan 0.000 0.510 28 S N -0.146 115.589 115.700 0.058 0.000 2.977 28 S HA 0.121 4.593 4.470 0.002 0.000 0.250 28 S C 0.251 174.901 174.600 0.082 0.000 1.005 28 S CA -0.527 57.705 58.200 0.053 0.000 1.081 28 S CB -0.850 62.376 63.200 0.043 0.000 1.018 28 S HN 0.209 nan 8.310 nan 0.000 0.539 29 N N 0.045 118.811 118.700 0.109 0.000 2.909 29 N HA -0.145 4.596 4.740 0.002 0.000 0.242 29 N C -0.334 175.364 175.510 0.314 0.000 0.975 29 N CA 0.966 54.097 53.050 0.135 0.000 0.921 29 N CB -1.272 37.255 38.487 0.067 0.000 1.112 29 N HN 0.405 nan 8.380 nan 0.000 0.581 33 A N 1.368 123.925 122.820 -0.439 0.000 2.599 33 A HA 0.896 5.218 4.320 0.002 0.000 0.290 33 A C -1.940 175.630 177.584 -0.023 0.000 1.101 33 A CA -0.500 51.413 52.037 -0.206 0.000 0.674 33 A CB 2.146 21.049 19.000 -0.162 0.000 1.277 33 A HN 0.353 nan 8.150 nan 0.000 0.419 34 I N 0.397 121.011 120.570 0.074 0.000 2.656 34 I HA 0.608 4.780 4.170 0.002 0.000 0.292 34 I C -1.730 174.380 176.117 -0.011 0.000 1.144 34 I CA -0.996 60.273 61.300 -0.051 0.000 1.038 34 I CB 1.573 39.410 38.000 -0.272 0.000 1.244 34 I HN 0.598 nan 8.210 nan 0.000 0.420 35 I N 6.237 126.805 120.570 -0.005 0.000 2.339 35 I HA 0.265 4.436 4.170 0.002 0.000 0.290 35 I C 0.967 177.132 176.117 0.081 0.000 0.994 35 I CA -0.200 61.143 61.300 0.072 0.000 1.191 35 I CB 1.986 40.018 38.000 0.053 0.000 1.343 35 I HN 0.681 nan 8.210 nan 0.000 0.458 36 T N -0.327 114.276 114.554 0.081 0.000 2.990 36 T HA 0.260 4.611 4.350 0.002 0.000 0.250 36 T C 0.293 175.053 174.700 0.101 0.000 1.041 36 T CA 0.074 62.208 62.100 0.056 0.000 1.010 36 T CB 0.284 69.141 68.868 -0.019 0.000 1.003 36 T HN 0.421 nan 8.240 nan 0.000 0.499 37 D N 0.394 120.886 120.400 0.153 0.000 2.803 37 D HA 0.522 5.163 4.640 0.002 0.000 0.218 37 D C -1.437 174.999 176.300 0.227 0.000 1.245 37 D CA -0.485 53.585 54.000 0.118 0.000 0.821 37 D CB 2.621 43.448 40.800 0.046 0.000 1.626 37 D HN 0.379 nan 8.370 nan 0.000 0.487 38 F N -0.896 119.075 119.950 0.034 0.000 2.713 38 F HA 0.609 5.137 4.527 0.002 0.000 0.311 38 F C -1.655 174.159 175.800 0.022 0.000 1.141 38 F CA -0.780 57.236 58.000 0.027 0.000 0.939 38 F CB 1.414 40.426 39.000 0.019 0.000 1.325 38 F HN 0.066 nan 8.300 nan 0.000 0.453 39 Q N 1.654 121.525 119.800 0.118 0.000 2.456 39 Q HA 0.601 4.942 4.340 0.002 0.000 0.283 39 Q C -1.567 174.561 176.000 0.213 0.000 1.084 39 Q CA -1.292 54.528 55.803 0.030 0.000 0.801 39 Q CB 3.247 31.981 28.738 -0.007 0.000 1.434 39 Q HN 0.525 nan 8.270 nan 0.000 0.419 40 I N 1.682 122.343 120.570 0.152 0.000 2.336 40 I HA 0.422 4.594 4.170 0.002 0.000 0.292 40 I C -0.253 175.906 176.117 0.069 0.000 0.991 40 I CA -0.280 61.099 61.300 0.132 0.000 1.227 40 I CB 0.690 38.769 38.000 0.132 0.000 1.366 40 I HN 0.477 nan 8.210 nan 0.000 0.466 41 K N 3.797 124.230 120.400 0.056 0.000 2.464 41 K HA 0.815 5.136 4.320 0.002 0.000 0.253 41 K C -0.532 176.084 176.600 0.028 0.000 0.933 41 K CA -0.950 55.358 56.287 0.035 0.000 0.801 41 K CB 3.264 35.782 32.500 0.031 0.000 1.271 41 K HN 0.873 nan 8.250 nan 0.000 0.430 42 G N -0.124 108.688 108.800 0.021 0.000 2.219 42 G HA2 0.142 4.103 3.960 0.002 0.000 0.304 42 G HA3 0.142 4.103 3.960 0.002 0.000 0.304 42 G C -0.670 174.238 174.900 0.013 0.000 1.712 42 G CA -0.417 44.693 45.100 0.016 0.000 0.905 42 G HN 0.380 nan 8.290 nan 0.000 0.706 43 S N 1.186 116.892 115.700 0.010 0.000 2.819 43 S HA 0.395 4.866 4.470 0.002 0.000 0.249 43 S C -1.113 173.491 174.600 0.007 0.000 1.030 43 S CA -0.061 58.144 58.200 0.009 0.000 1.052 43 S CB -0.014 63.191 63.200 0.008 0.000 1.017 43 S HN 0.776 nan 8.310 nan 0.000 0.576 44 P HA 0.523 nan 4.420 nan 0.000 0.290 44 P C 1.090 178.394 177.300 0.006 0.000 1.275 44 P CA -0.368 62.736 63.100 0.007 0.000 0.841 44 P CB 1.054 32.758 31.700 0.006 0.000 1.042 45 G N 0.792 109.597 108.800 0.007 0.000 2.404 45 G HA2 -0.103 3.858 3.960 0.002 0.000 0.214 45 G HA3 -0.103 3.858 3.960 0.002 0.000 0.214 45 G C 0.786 175.689 174.900 0.004 0.000 1.189 45 G CA 0.861 45.965 45.100 0.006 0.000 0.789 45 G HN 0.741 nan 8.290 nan 0.000 0.533 46 T N 0.755 115.311 114.554 0.003 0.000 2.734 46 T HA 0.328 4.679 4.350 0.002 0.000 0.314 46 T C 1.161 175.865 174.700 0.007 0.000 1.057 46 T CA 0.369 62.472 62.100 0.005 0.000 1.047 46 T CB 0.210 69.080 68.868 0.003 0.000 0.991 46 T HN 0.571 nan 8.240 nan 0.000 0.540 47 S N 1.743 117.449 115.700 0.010 0.000 2.561 47 S HA 0.126 4.598 4.470 0.002 0.000 0.294 47 S C -0.118 174.490 174.600 0.014 0.000 1.294 47 S CA -0.147 58.062 58.200 0.016 0.000 1.055 47 S CB 0.166 63.378 63.200 0.020 0.000 0.819 47 S HN 0.799 nan 8.310 nan 0.000 0.503 48 E N 1.149 121.361 120.200 0.020 0.000 2.408 48 E HA 0.503 4.854 4.350 0.002 0.000 0.275 48 E C -1.119 175.501 176.600 0.032 0.000 0.935 48 E CA -0.887 55.522 56.400 0.014 0.000 0.775 48 E CB 1.575 31.280 29.700 0.008 0.000 1.277 48 E HN 0.749 nan 8.360 nan 0.000 0.455 49 I N 2.222 122.801 120.570 0.015 0.000 2.312 49 I HA 0.135 4.306 4.170 0.002 0.000 0.291 49 I C 0.069 176.210 176.117 0.040 0.000 1.031 49 I CA 0.125 61.446 61.300 0.035 0.000 1.293 49 I CB 0.942 38.908 38.000 -0.055 0.000 1.403 49 I HN 0.375 nan 8.210 nan 0.000 0.484 50 E N 8.213 128.472 120.200 0.098 0.000 2.035 50 E HA 0.314 4.665 4.350 0.002 0.000 0.271 50 E C -0.553 176.120 176.600 0.122 0.000 0.953 50 E CA -0.646 55.802 56.400 0.079 0.000 0.777 50 E CB 0.675 30.420 29.700 0.074 0.000 1.104 50 E HN 0.535 nan 8.360 nan 0.000 0.408 51 I N 4.620 125.229 120.570 0.065 0.000 2.587 51 I HA 0.024 4.195 4.170 0.002 0.000 0.284 51 I C 1.380 177.583 176.117 0.143 0.000 1.134 51 I CA 0.176 61.534 61.300 0.095 0.000 1.410 51 I CB 1.016 38.982 38.000 -0.056 0.000 1.392 51 I HN 0.748 nan 8.210 nan 0.000 0.545 52 G N 4.635 113.546 108.800 0.185 0.000 2.447 52 G HA2 0.031 3.992 3.960 0.002 0.000 0.211 52 G HA3 0.031 3.992 3.960 0.002 0.000 0.211 52 G C 0.385 175.394 174.900 0.180 0.000 1.184 52 G CA 0.189 45.379 45.100 0.149 0.000 0.813 52 G HN 0.553 nan 8.290 nan 0.000 0.540 53 S N -1.020 114.800 115.700 0.200 0.000 2.548 53 S HA 0.669 5.140 4.470 0.002 0.000 0.276 53 S C -1.270 173.456 174.600 0.210 0.000 1.129 53 S CA -0.614 57.672 58.200 0.144 0.000 0.931 53 S CB 1.855 65.089 63.200 0.057 0.000 1.068 53 S HN 0.641 nan 8.310 nan 0.000 0.480 54 Y N -0.519 119.789 120.300 0.013 0.000 2.779 54 Y HA 0.830 5.381 4.550 0.002 0.000 0.340 54 Y C -1.951 173.962 175.900 0.021 0.000 1.252 54 Y CA -0.938 57.155 58.100 -0.010 0.000 1.072 54 Y CB 0.902 39.358 38.460 -0.005 0.000 1.343 54 Y HN 0.517 nan 8.280 nan 0.000 0.450 55 D N -0.236 120.220 120.400 0.093 0.000 2.599 55 D HA 0.576 5.217 4.640 0.002 0.000 0.252 55 D C -1.508 175.044 176.300 0.419 0.000 1.232 55 D CA 0.118 54.231 54.000 0.190 0.000 0.819 55 D CB 2.730 43.680 40.800 0.250 0.000 1.401 55 D HN 0.976 nan 8.370 nan 0.000 0.429 56 T N -2.324 112.489 114.554 0.432 0.000 2.896 56 T HA 0.331 4.682 4.350 0.002 0.000 0.297 56 T C 0.780 175.515 174.700 0.057 0.000 1.108 56 T CA -0.306 61.837 62.100 0.071 0.000 1.004 56 T CB 1.482 70.299 68.868 -0.085 0.000 1.159 56 T HN 0.171 nan 8.240 nan 0.000 0.499 57 T N 0.669 114.934 114.554 -0.481 0.000 2.929 57 T HA 0.005 4.357 4.350 0.002 0.000 0.271 57 T C 1.177 176.027 174.700 0.250 0.000 1.085 57 T CA 0.979 62.926 62.100 -0.256 0.000 1.125 57 T CB -0.803 67.810 68.868 -0.425 0.000 0.874 57 T HN 0.530 nan 8.240 nan 0.000 0.494 58 F N 2.137 122.088 119.950 0.001 0.000 2.250 58 F HA 0.018 4.546 4.527 0.002 0.000 0.301 58 F C 2.114 177.925 175.800 0.018 0.000 1.077 58 F CA 0.622 58.631 58.000 0.015 0.000 1.348 58 F CB -0.726 38.277 39.000 0.005 0.000 1.040 58 F HN 0.253 nan 8.300 nan 0.000 0.509 59 N N -1.935 116.922 118.700 0.262 0.000 2.398 59 N HA -0.033 4.708 4.740 0.002 0.000 0.188 59 N C -0.755 174.490 175.510 -0.442 0.000 1.122 59 N CA 0.340 53.340 53.050 -0.084 0.000 0.866 59 N CB -0.012 38.408 38.487 -0.111 0.000 0.970 59 N HN 0.180 nan 8.380 nan 0.000 0.462 60 W N -0.125 121.237 121.300 0.103 0.000 3.107 60 W HA 0.205 4.866 4.660 0.002 0.000 0.331 60 W C 0.856 177.413 176.519 0.063 0.000 1.204 60 W CA -0.987 56.403 57.345 0.074 0.000 1.184 60 W CB 0.818 30.371 29.460 0.156 0.000 1.421 60 W HN -0.167 nan 8.180 nan 0.000 0.544 61 D N 0.090 120.660 120.400 0.283 0.000 2.144 61 D HA -0.132 4.509 4.640 0.002 0.000 0.200 61 D C 0.106 176.533 176.300 0.211 0.000 0.978 61 D CA 1.231 55.345 54.000 0.190 0.000 0.833 61 D CB 0.310 41.189 40.800 0.132 0.000 0.961 61 D HN 0.491 nan 8.370 nan 0.000 0.470 62 E N -0.977 119.384 120.200 0.269 0.000 2.278 62 E HA 0.219 4.570 4.350 0.002 0.000 0.272 62 E C -1.506 175.202 176.600 0.181 0.000 0.890 62 E CA -0.788 55.726 56.400 0.191 0.000 0.770 62 E CB 1.243 31.014 29.700 0.120 0.000 1.212 62 E HN 0.021 nan 8.360 nan 0.000 0.415 63 F N 6.074 125.992 119.950 -0.053 0.000 2.541 63 F HA 0.183 4.711 4.527 0.002 0.000 0.378 63 F C -1.363 174.168 175.800 -0.448 0.000 1.068 63 F CA -1.753 56.093 58.000 -0.257 0.000 1.199 63 F CB 1.123 40.073 39.000 -0.084 0.000 1.091 63 F HN 0.441 nan 8.300 nan 0.000 0.555 64 P HA 0.017 nan 4.420 nan 0.000 0.256 64 P C -1.325 175.313 177.300 -1.103 0.000 1.384 64 P CA 0.410 62.870 63.100 -1.066 0.000 0.879 64 P CB -0.249 30.605 31.700 -1.411 0.000 1.403 65 Y N -0.548 119.314 120.300 -0.731 0.000 2.341 65 Y HA 0.366 4.917 4.550 0.002 0.000 0.337 65 Y C 0.507 176.244 175.900 -0.272 0.000 1.014 65 Y CA -1.147 56.626 58.100 -0.545 0.000 1.111 65 Y CB 1.849 39.880 38.460 -0.714 0.000 1.194 65 Y HN -0.349 nan 8.280 nan 0.000 0.462 66 V N 5.627 125.520 119.914 -0.035 0.000 2.357 66 V HA 0.327 4.448 4.120 0.002 0.000 0.284 66 V C 0.090 176.220 176.094 0.060 0.000 1.018 66 V CA -0.728 61.573 62.300 0.001 0.000 0.841 66 V CB 0.718 32.467 31.823 -0.124 0.000 0.991 66 V HN 0.617 nan 8.190 nan 0.000 0.437 70 S N 0.300 115.638 115.700 -0.604 0.000 2.549 70 S HA 0.101 4.572 4.470 0.002 0.000 0.283 70 S C 1.242 175.387 174.600 -0.759 0.000 1.320 70 S CA 0.641 58.175 58.200 -1.110 0.000 1.058 70 S CB 0.766 63.250 63.200 -1.193 0.000 0.882 70 S HN 0.684 nan 8.310 nan 0.000 0.498 71 T N 1.976 116.018 114.554 -0.853 0.000 3.055 71 T HA 0.201 4.552 4.350 0.002 0.000 0.265 71 T C 1.578 175.999 174.700 -0.465 0.000 1.111 71 T CA 0.875 62.412 62.100 -0.937 0.000 1.118 71 T CB -0.730 67.709 68.868 -0.715 0.000 0.909 71 T HN 1.628 nan 8.240 nan 0.000 0.501 72 G N 1.067 109.617 108.800 -0.416 0.000 2.189 72 G HA2 -0.220 3.742 3.960 0.002 0.000 0.267 72 G HA3 -0.220 3.742 3.960 0.002 0.000 0.267 72 G C -0.029 174.745 174.900 -0.210 0.000 0.975 72 G CA 0.478 45.416 45.100 -0.270 0.000 0.644 72 G HN 0.644 nan 8.290 nan 0.000 0.537 73 L N -0.706 120.381 121.223 -0.227 0.000 2.352 73 L HA 0.685 5.027 4.340 0.002 0.000 0.269 73 L C 0.516 177.312 176.870 -0.124 0.000 1.034 73 L CA -0.866 53.859 54.840 -0.191 0.000 0.806 73 L CB 1.504 43.389 42.059 -0.290 0.000 1.244 73 L HN 0.016 nan 8.230 nan 0.000 0.447 74 K N 0.319 120.669 120.400 -0.083 0.000 2.259 74 K HA 0.317 4.638 4.320 0.002 0.000 0.249 74 K C -1.016 175.598 176.600 0.022 0.000 0.942 74 K CA -0.883 55.393 56.287 -0.018 0.000 0.816 74 K CB 1.797 34.290 32.500 -0.011 0.000 1.155 74 K HN 0.572 nan 8.250 nan 0.000 0.428 75 D N 0.702 121.147 120.400 0.074 0.000 2.478 75 D HA 0.002 4.644 4.640 0.002 0.000 0.269 75 D C 0.764 177.124 176.300 0.101 0.000 1.232 75 D CA -0.361 53.715 54.000 0.126 0.000 1.059 75 D CB 0.595 41.498 40.800 0.170 0.000 1.104 75 D HN 0.454 nan 8.370 nan 0.000 0.566 76 K N -0.510 119.962 120.400 0.120 0.000 2.209 76 K HA -0.141 4.180 4.320 0.002 0.000 0.204 76 K C 0.680 177.311 176.600 0.052 0.000 1.048 76 K CA 1.048 57.383 56.287 0.081 0.000 0.940 76 K CB -0.284 32.255 32.500 0.066 0.000 0.729 76 K HN 0.436 nan 8.250 nan 0.000 0.451 77 N N -0.615 118.118 118.700 0.055 0.000 2.268 77 N HA 0.068 4.809 4.740 0.002 0.000 0.204 77 N C 0.163 175.698 175.510 0.042 0.000 1.124 77 N CA 0.259 53.334 53.050 0.041 0.000 0.838 77 N CB 0.808 39.318 38.487 0.039 0.000 0.994 77 N HN 0.388 nan 8.380 nan 0.000 0.489 78 G N 0.497 109.323 108.800 0.044 0.000 2.148 78 G HA2 -0.261 3.700 3.960 0.002 0.000 0.254 78 G HA3 -0.261 3.700 3.960 0.002 0.000 0.254 78 G C 0.067 174.995 174.900 0.046 0.000 0.981 78 G CA -0.174 44.948 45.100 0.036 0.000 0.670 78 G HN 0.159 nan 8.290 nan 0.000 0.528 79 V N 0.964 120.916 119.914 0.064 0.000 2.508 79 V HA 0.297 4.418 4.120 0.002 0.000 0.281 79 V C 0.998 177.146 176.094 0.090 0.000 1.041 79 V CA -0.037 62.313 62.300 0.085 0.000 1.016 79 V CB 1.561 33.443 31.823 0.098 0.000 0.984 79 V HN 0.480 nan 8.190 nan 0.000 0.478 80 E N 4.449 124.714 120.200 0.108 0.000 2.376 80 E HA 0.237 4.588 4.350 0.002 0.000 0.266 80 E C -0.732 175.945 176.600 0.129 0.000 1.009 80 E CA -0.353 56.089 56.400 0.068 0.000 0.902 80 E CB 0.596 30.338 29.700 0.071 0.000 0.972 80 E HN 0.577 nan 8.360 nan 0.000 0.439 81 I N 5.284 125.852 120.570 -0.004 0.000 2.331 81 I HA 0.237 4.408 4.170 0.002 0.000 0.292 81 I C -0.447 175.607 176.117 -0.106 0.000 0.998 81 I CA -0.307 61.029 61.300 0.061 0.000 1.267 81 I CB 0.597 38.654 38.000 0.094 0.000 1.386 81 I HN 0.450 nan 8.210 nan 0.000 0.476 82 F N 3.355 123.269 119.950 -0.059 0.000 2.556 82 F HA 0.369 4.897 4.527 0.002 0.000 0.327 82 F C 0.695 176.447 175.800 -0.081 0.000 1.059 82 F CA -0.875 57.074 58.000 -0.085 0.000 0.953 82 F CB 1.109 40.104 39.000 -0.008 0.000 1.227 82 F HN 0.385 nan 8.300 nan 0.000 0.478 83 E N 0.516 120.796 120.200 0.134 0.000 2.568 83 E HA 0.208 4.559 4.350 0.002 0.000 0.262 83 E C 0.839 177.531 176.600 0.154 0.000 0.961 83 E CA 1.302 57.782 56.400 0.134 0.000 0.945 83 E CB 0.216 30.052 29.700 0.227 0.000 0.924 83 E HN 0.894 nan 8.360 nan 0.000 0.467 84 G N 3.115 111.956 108.800 0.070 0.000 2.241 84 G HA2 -0.236 3.725 3.960 0.002 0.000 0.244 84 G HA3 -0.236 3.725 3.960 0.002 0.000 0.244 84 G C 0.019 174.932 174.900 0.023 0.000 0.998 84 G CA 0.062 45.190 45.100 0.046 0.000 0.621 84 G HN 0.589 nan 8.290 nan 0.000 0.519 85 D N 0.458 120.897 120.400 0.065 0.000 2.419 85 D HA 0.422 5.063 4.640 0.002 0.000 0.236 85 D C 0.761 177.100 176.300 0.064 0.000 1.165 85 D CA 0.477 54.521 54.000 0.074 0.000 0.882 85 D CB 0.708 41.584 40.800 0.126 0.000 1.201 85 D HN 0.370 nan 8.370 nan 0.000 0.443 86 I N 2.296 122.913 120.570 0.078 0.000 2.389 86 I HA 0.182 4.353 4.170 0.002 0.000 0.288 86 I C -0.576 175.640 176.117 0.164 0.000 0.999 86 I CA -0.716 60.643 61.300 0.098 0.000 1.129 86 I CB 1.136 39.164 38.000 0.047 0.000 1.288 86 I HN -0.013 nan 8.210 nan 0.000 0.444 87 L N 7.470 128.847 121.223 0.256 0.000 2.334 87 L HA 0.709 5.051 4.340 0.002 0.000 0.272 87 L C -0.251 176.867 176.870 0.413 0.000 1.020 87 L CA -0.653 54.407 54.840 0.367 0.000 0.812 87 L CB 2.002 44.378 42.059 0.527 0.000 1.264 87 L HN 0.388 nan 8.230 nan 0.000 0.439 88 V N -1.013 119.141 119.914 0.399 0.000 2.962 88 V HA 0.520 4.641 4.120 0.002 0.000 0.313 88 V C -0.994 175.247 176.094 0.246 0.000 1.099 88 V CA -1.070 61.437 62.300 0.345 0.000 0.971 88 V CB 1.548 33.456 31.823 0.142 0.000 1.028 88 V HN 0.552 nan 8.190 nan 0.000 0.430 89 Y N 1.892 122.118 120.300 -0.122 0.000 2.442 89 Y HA 0.355 4.906 4.550 0.002 0.000 0.330 89 Y C 0.766 176.497 175.900 -0.282 0.000 1.129 89 Y CA -0.089 57.642 58.100 -0.614 0.000 1.365 89 Y CB 0.947 39.091 38.460 -0.527 0.000 1.233 89 Y HN 0.966 nan 8.280 nan 0.000 0.529 90 D N 5.006 124.915 120.400 -0.818 0.000 2.801 90 D HA 0.297 4.938 4.640 0.002 0.000 0.232 90 D C -0.526 175.421 176.300 -0.589 0.000 1.128 90 D CA 0.213 53.901 54.000 -0.520 0.000 1.003 90 D CB -0.770 39.814 40.800 -0.359 0.000 1.110 90 D HN 0.631 nan 8.370 nan 0.000 0.477 91 A N 1.661 124.204 122.820 -0.462 0.000 2.284 91 A HA 0.757 5.079 4.320 0.002 0.000 0.317 91 A C -2.084 175.405 177.584 -0.159 0.000 1.120 91 A CA -1.205 50.666 52.037 -0.276 0.000 0.900 91 A CB 0.013 18.975 19.000 -0.063 0.000 1.319 91 A HN 0.275 nan 8.150 nan 0.000 0.494 92 P HA 0.118 nan 4.420 nan 0.000 0.269 92 P C -0.850 176.365 177.300 -0.141 0.000 1.211 92 P CA 0.160 63.182 63.100 -0.130 0.000 0.781 92 P CB 0.296 31.922 31.700 -0.123 0.000 0.877 93 K N 1.902 122.181 120.400 -0.201 0.000 2.248 93 K HA 0.199 4.520 4.320 0.002 0.000 0.281 93 K C 0.103 176.502 176.600 -0.335 0.000 1.054 93 K CA -0.547 55.607 56.287 -0.222 0.000 0.903 93 K CB 1.155 33.516 32.500 -0.232 0.000 1.077 93 K HN 0.342 nan 8.250 nan 0.000 0.474 94 K N 4.248 124.541 120.400 -0.178 0.000 2.231 94 K HA 0.100 4.421 4.320 0.002 0.000 0.275 94 K C -0.846 175.772 176.600 0.030 0.000 1.105 94 K CA -0.513 55.695 56.287 -0.132 0.000 0.931 94 K CB 0.180 32.624 32.500 -0.093 0.000 1.296 94 K HN 0.298 nan 8.250 nan 0.000 0.446 95 Y N 2.097 122.432 120.300 0.059 0.000 2.717 95 Y HA -0.025 4.526 4.550 0.002 0.000 0.330 95 Y C 1.226 177.220 175.900 0.158 0.000 1.217 95 Y CA 0.767 58.913 58.100 0.077 0.000 1.506 95 Y CB 0.562 39.051 38.460 0.048 0.000 1.268 95 Y HN 0.809 nan 8.280 nan 0.000 0.561 96 A N 1.658 124.640 122.820 0.270 0.000 2.945 96 A HA -0.264 4.057 4.320 0.002 0.000 0.251 96 A C -0.293 177.263 177.584 -0.047 0.000 1.355 96 A CA 1.169 53.267 52.037 0.101 0.000 0.905 96 A CB -2.618 16.417 19.000 0.058 0.000 1.104 96 A HN 0.856 nan 8.150 nan 0.000 0.733 97 H N -1.922 117.174 119.070 0.043 0.000 2.865 97 H HA 0.698 5.256 4.556 0.002 0.000 0.372 97 H C 0.215 175.546 175.328 0.005 0.000 1.173 97 H CA -0.580 55.477 56.048 0.015 0.000 1.147 97 H CB 0.694 30.462 29.762 0.009 0.000 1.805 97 H HN 0.373 nan 8.280 nan 0.000 0.553 98 R N 1.460 122.012 120.500 0.087 0.000 2.522 98 R HA 0.095 4.436 4.340 0.002 0.000 0.284 98 R C -0.452 175.868 176.300 0.033 0.000 1.032 98 R CA -0.065 56.053 56.100 0.030 0.000 1.049 98 R CB 0.055 30.350 30.300 -0.009 0.000 0.956 98 R HN 0.725 nan 8.270 nan 0.000 0.422 99 R N 3.001 123.508 120.500 0.011 0.000 2.297 99 R HA 0.318 4.659 4.340 0.002 0.000 0.308 99 R C -0.415 175.860 176.300 -0.043 0.000 1.029 99 R CA -0.391 55.709 56.100 0.001 0.000 0.929 99 R CB 0.845 31.150 30.300 0.008 0.000 1.046 99 R HN 0.797 nan 8.270 nan 0.000 0.461 103 E N 4.030 124.337 120.200 0.179 0.000 2.354 103 E HA 0.251 4.602 4.350 0.002 0.000 0.269 103 E C -0.216 176.358 176.600 -0.044 0.000 1.036 103 E CA -0.653 55.783 56.400 0.060 0.000 0.876 103 E CB 0.787 30.500 29.700 0.022 0.000 1.009 103 E HN 0.299 nan 8.360 nan 0.000 0.416 104 I N 2.815 123.317 120.570 -0.113 0.000 2.396 104 I HA 0.470 4.641 4.170 0.002 0.000 0.292 104 I C 0.327 176.233 176.117 -0.351 0.000 0.999 104 I CA -0.194 60.910 61.300 -0.326 0.000 1.310 104 I CB 0.471 38.298 38.000 -0.290 0.000 1.404 104 I HN 0.619 nan 8.210 nan 0.000 0.496 105 A N 6.020 128.449 122.820 -0.653 0.000 2.583 105 A HA 0.698 5.020 4.320 0.002 0.000 0.289 105 A C -1.982 175.365 177.584 -0.395 0.000 1.151 105 A CA -0.538 51.219 52.037 -0.467 0.000 0.695 105 A CB 1.726 20.422 19.000 -0.506 0.000 1.290 105 A HN 0.575 nan 8.150 nan 0.000 0.419 106 Y N 0.172 120.384 120.300 -0.148 0.000 2.409 106 Y HA 0.693 5.244 4.550 0.002 0.000 0.343 106 Y C -0.212 175.775 175.900 0.146 0.000 0.973 106 Y CA 0.021 58.059 58.100 -0.102 0.000 1.064 106 Y CB 1.725 40.009 38.460 -0.294 0.000 1.207 106 Y HN 1.333 nan 8.280 nan 0.000 0.452 107 A N 4.149 126.807 122.820 -0.271 0.000 2.589 107 A HA 0.486 4.807 4.320 0.002 0.000 0.296 107 A C -0.637 176.648 177.584 -0.499 0.000 1.062 107 A CA -0.229 51.675 52.037 -0.222 0.000 0.686 107 A CB 0.893 19.928 19.000 0.057 0.000 1.282 107 A HN 0.819 nan 8.150 nan 0.000 0.404 108 D N 0.299 120.516 120.400 -0.305 0.000 2.708 108 D HA -0.041 4.600 4.640 0.002 0.000 0.236 108 D C 1.218 177.345 176.300 -0.287 0.000 1.146 108 D CA 3.223 57.089 54.000 -0.224 0.000 0.662 108 D CB -1.039 39.645 40.800 -0.194 0.000 1.059 108 D HN 2.400 nan 8.370 nan 0.000 0.428 109 G N -0.408 108.149 108.800 -0.406 0.000 2.176 109 G HA2 -0.286 3.675 3.960 0.002 0.000 0.232 109 G HA3 -0.286 3.675 3.960 0.002 0.000 0.232 109 G C 0.222 174.923 174.900 -0.332 0.000 0.986 109 G CA 0.471 45.437 45.100 -0.224 0.000 0.643 109 G HN 0.896 nan 8.290 nan 0.000 0.522 110 R N -0.998 119.084 120.500 -0.697 0.000 2.739 110 R HA 0.710 5.051 4.340 0.002 0.000 0.271 110 R C -1.006 175.027 176.300 -0.444 0.000 1.010 110 R CA -1.072 54.809 56.100 -0.366 0.000 0.897 110 R CB 0.707 30.951 30.300 -0.094 0.000 1.236 110 R HN 0.072 nan 8.270 nan 0.000 0.466 111 F N 1.859 121.866 119.950 0.095 0.000 2.418 111 F HA 0.456 4.985 4.527 0.002 0.000 0.341 111 F C 0.269 176.042 175.800 -0.045 0.000 1.120 111 F CA 0.159 58.161 58.000 0.005 0.000 1.232 111 F CB 0.677 39.690 39.000 0.022 0.000 1.175 111 F HN 0.503 nan 8.300 nan 0.000 0.569 112 F N -0.003 119.815 119.950 -0.219 0.000 2.662 112 F HA 0.731 5.259 4.527 0.002 0.000 0.312 112 F C -1.925 173.634 175.800 -0.402 0.000 1.113 112 F CA -1.941 55.879 58.000 -0.299 0.000 0.951 112 F CB 0.896 39.829 39.000 -0.111 0.000 1.344 112 F HN 0.367 nan 8.300 nan 0.000 0.462 113 W N 0.652 121.822 121.300 -0.216 0.000 2.551 113 W HA 0.733 5.394 4.660 0.002 0.000 0.330 113 W C -1.016 175.530 176.519 0.044 0.000 1.063 113 W CA -1.890 55.329 57.345 -0.211 0.000 1.222 113 W CB 0.134 29.515 29.460 -0.132 0.000 1.349 113 W HN 0.670 nan 8.180 nan 0.000 0.536 114 E N 1.689 122.039 120.200 0.250 0.000 2.343 114 E HA 0.311 4.663 4.350 0.002 0.000 0.269 114 E C -0.848 175.829 176.600 0.128 0.000 1.047 114 E CA -0.660 55.758 56.400 0.031 0.000 0.874 114 E CB 0.410 29.946 29.700 -0.273 0.000 1.033 114 E HN 0.385 nan 8.360 nan 0.000 0.409 115 F N 0.046 120.124 119.950 0.214 0.000 3.074 115 F HA -0.200 4.328 4.527 0.001 0.000 0.287 115 F C -0.621 175.240 175.800 0.101 0.000 0.932 115 F CA 0.116 58.215 58.000 0.165 0.000 0.995 115 F CB -1.357 37.741 39.000 0.164 0.000 0.966 115 F HN 0.257 nan 8.300 nan 0.000 0.721 116 L N 1.206 122.462 121.223 0.055 0.000 2.455 116 L HA 0.482 4.823 4.340 0.002 0.000 0.264 116 L C 0.729 177.561 176.870 -0.062 0.000 0.968 116 L CA -0.665 54.049 54.840 -0.210 0.000 0.827 116 L CB 1.176 42.659 42.059 -0.959 0.000 1.317 116 L HN 0.079 nan 8.230 nan 0.000 0.407 117 D N 3.646 124.020 120.400 -0.043 0.000 2.224 117 D HA -0.077 4.564 4.640 0.002 0.000 0.205 117 D C 0.501 176.843 176.300 0.069 0.000 0.965 117 D CA 0.671 54.686 54.000 0.024 0.000 0.852 117 D CB -0.021 40.787 40.800 0.014 0.000 0.947 117 D HN 0.446 nan 8.370 nan 0.000 0.494 118 L N 1.214 122.480 121.223 0.071 0.000 2.461 118 L HA 0.122 4.463 4.340 0.002 0.000 0.272 118 L C 0.387 177.502 176.870 0.410 0.000 1.197 118 L CA -0.616 54.343 54.840 0.198 0.000 0.836 118 L CB 1.529 43.731 42.059 0.237 0.000 1.105 118 L HN -0.193 nan 8.230 nan 0.000 0.477 119 V N 2.695 122.781 119.914 0.286 0.000 2.583 119 V HA 0.011 4.133 4.120 0.002 0.000 0.287 119 V C 0.050 176.218 176.094 0.123 0.000 1.051 119 V CA -0.263 62.174 62.300 0.228 0.000 1.010 119 V CB 1.073 32.946 31.823 0.083 0.000 0.988 119 V HN 0.385 nan 8.190 nan 0.000 0.478 120 F N 6.842 126.587 119.950 -0.343 0.000 2.494 120 F HA 0.479 5.007 4.527 0.002 0.000 0.369 120 F C 0.357 175.860 175.800 -0.494 0.000 1.098 120 F CA -0.347 57.062 58.000 -0.985 0.000 1.154 120 F CB -0.093 38.234 39.000 -1.121 0.000 1.103 120 F HN 0.749 nan 8.300 nan 0.000 0.549 121 C N 3.456 122.206 119.300 -0.916 0.000 3.306 121 C HA 0.346 4.807 4.460 0.002 0.000 0.335 121 C C 0.881 175.519 174.990 -0.588 0.000 1.382 121 C CA -0.804 57.823 59.018 -0.653 0.000 1.254 121 C CB 1.200 28.760 27.740 -0.301 0.000 1.555 121 C HN 0.775 nan 8.230 nan 0.000 0.463 122 Q N 2.163 121.717 119.800 -0.410 0.000 2.084 122 Q HA -0.097 4.244 4.340 0.002 0.000 0.202 122 Q C 2.244 178.152 176.000 -0.153 0.000 0.978 122 Q CA 3.151 58.783 55.803 -0.285 0.000 0.844 122 Q CB -0.238 28.386 28.738 -0.191 0.000 0.898 122 Q HN 1.068 nan 8.270 nan 0.000 0.426 123 S N -0.353 115.274 115.700 -0.122 0.000 2.382 123 S HA -0.109 4.363 4.470 0.002 0.000 0.228 123 S C 1.722 176.336 174.600 0.023 0.000 1.027 123 S CA 1.224 59.397 58.200 -0.045 0.000 0.991 123 S CB -0.469 62.683 63.200 -0.080 0.000 0.823 123 S HN 0.382 nan 8.310 nan 0.000 0.469 124 N N 1.664 120.358 118.700 -0.010 0.000 2.331 124 N HA 0.192 4.933 4.740 0.002 0.000 0.180 124 N C 1.607 177.332 175.510 0.358 0.000 1.019 124 N CA 0.948 54.096 53.050 0.164 0.000 0.881 124 N CB -0.477 38.113 38.487 0.172 0.000 0.972 124 N HN 0.497 nan 8.380 nan 0.000 0.435 125 I N 0.441 121.113 120.570 0.171 0.000 2.361 125 I HA -0.200 3.971 4.170 0.002 0.000 0.251 125 I C 1.573 177.939 176.117 0.415 0.000 1.133 125 I CA 0.967 62.459 61.300 0.321 0.000 1.413 125 I CB 0.024 38.037 38.000 0.020 0.000 1.073 125 I HN 0.062 nan 8.210 nan 0.000 0.424 126 L N -1.419 119.969 121.223 0.275 0.000 2.554 126 L HA 0.062 4.403 4.340 0.002 0.000 0.225 126 L C 0.666 177.708 176.870 0.286 0.000 1.104 126 L CA -0.341 54.638 54.840 0.232 0.000 0.866 126 L CB -0.199 41.943 42.059 0.139 0.000 1.047 126 L HN 0.116 nan 8.230 nan 0.000 0.468 127 Y N 2.134 122.552 120.300 0.196 0.000 2.578 127 Y HA 0.057 4.608 4.550 0.002 0.000 0.339 127 Y C 1.244 177.263 175.900 0.199 0.000 1.231 127 Y CA -0.250 57.950 58.100 0.167 0.000 1.461 127 Y CB 0.232 38.789 38.460 0.162 0.000 1.323 127 Y HN 0.118 nan 8.280 nan 0.000 0.590 128 R N 1.364 121.688 120.500 -0.295 0.000 3.964 128 R HA -0.314 4.027 4.340 0.002 0.000 0.391 128 R C 0.645 176.923 176.300 -0.035 0.000 0.241 128 R CA 1.356 57.336 56.100 -0.200 0.000 1.259 128 R CB -1.263 28.961 30.300 -0.126 0.000 1.039 128 R HN 0.692 nan 8.270 nan 0.000 0.544 129 D N 1.518 121.903 120.400 -0.026 0.000 2.348 129 D HA 0.146 4.787 4.640 0.002 0.000 0.216 129 D C 1.059 177.201 176.300 -0.264 0.000 0.970 129 D CA 1.723 55.565 54.000 -0.264 0.000 0.889 129 D CB -0.292 40.130 40.800 -0.628 0.000 0.912 129 D HN 0.716 nan 8.370 nan 0.000 0.524 130 G N -0.301 108.471 108.800 -0.047 0.000 2.814 130 G HA2 -0.237 3.724 3.960 0.002 0.000 0.677 130 G HA3 -0.237 3.724 3.960 0.002 0.000 0.677 130 G C -1.021 173.834 174.900 -0.076 0.000 1.429 130 G CA -0.808 44.348 45.100 0.093 0.000 0.868 130 G HN 0.174 nan 8.290 nan 0.000 0.553 131 Y N -1.005 119.422 120.300 0.211 0.000 2.446 131 Y HA 0.748 5.299 4.550 0.002 0.000 0.338 131 Y C 0.922 176.926 175.900 0.175 0.000 1.055 131 Y CA -0.838 57.405 58.100 0.239 0.000 1.101 131 Y CB 1.938 40.645 38.460 0.412 0.000 1.221 131 Y HN 0.576 nan 8.280 nan 0.000 0.460 132 L N 2.521 123.905 121.223 0.268 0.000 2.381 132 L HA 0.532 4.873 4.340 0.002 0.000 0.268 132 L C -0.917 176.083 176.870 0.216 0.000 0.997 132 L CA -1.343 53.612 54.840 0.192 0.000 0.818 132 L CB 2.022 44.135 42.059 0.089 0.000 1.310 132 L HN 0.294 nan 8.230 nan 0.000 0.416 133 V N 3.631 123.656 119.914 0.185 0.000 2.529 133 V HA -0.005 4.116 4.120 0.002 0.000 0.292 133 V C 1.068 177.229 176.094 0.112 0.000 1.028 133 V CA 0.367 62.763 62.300 0.159 0.000 1.074 133 V CB 0.958 32.868 31.823 0.145 0.000 0.958 133 V HN 0.727 nan 8.190 nan 0.000 0.481 134 I N 1.824 122.453 120.570 0.099 0.000 4.057 134 I HA 0.720 4.891 4.170 0.002 0.000 0.334 134 I C 0.786 176.928 176.117 0.042 0.000 1.308 134 I CA 0.508 61.846 61.300 0.063 0.000 1.125 134 I CB 0.386 38.419 38.000 0.056 0.000 1.034 134 I HN 0.704 nan 8.210 nan 0.000 0.401 135 G N 1.876 110.702 108.800 0.042 0.000 2.345 135 G HA2 0.210 4.171 3.960 0.002 0.000 0.285 135 G HA3 0.210 4.171 3.960 0.002 0.000 0.285 135 G C -2.047 172.854 174.900 0.001 0.000 1.297 135 G CA -0.346 44.761 45.100 0.012 0.000 0.875 135 G HN 0.599 nan 8.290 nan 0.000 0.506 136 N N -1.935 116.736 118.700 -0.049 0.000 2.647 136 N HA 0.536 5.277 4.740 0.002 0.000 0.266 136 N C 1.168 176.570 175.510 -0.181 0.000 1.373 136 N CA -0.411 52.592 53.050 -0.077 0.000 0.807 136 N CB 1.396 39.855 38.487 -0.046 0.000 1.513 136 N HN 1.126 nan 8.380 nan 0.000 0.505 137 I N -3.551 116.870 120.570 -0.250 0.000 2.916 137 I HA -0.072 4.099 4.170 0.002 0.000 0.267 137 I C 0.526 176.262 176.117 -0.635 0.000 1.263 137 I CA 1.023 62.087 61.300 -0.394 0.000 1.471 137 I CB -0.374 37.384 38.000 -0.403 0.000 1.089 137 I HN 0.461 nan 8.210 nan 0.000 0.468 138 H N 1.418 120.206 119.070 -0.470 0.000 2.379 138 H HA 0.160 4.717 4.556 0.002 0.000 0.308 138 H C 1.817 176.405 175.328 -1.233 0.000 1.047 138 H CA 1.122 56.586 56.048 -0.974 0.000 1.371 138 H CB -0.087 28.896 29.762 -1.298 0.000 1.449 138 H HN 0.448 nan 8.280 nan 0.000 0.564 139 E N 1.052 120.721 120.200 -0.886 0.000 2.153 139 E HA -0.067 4.284 4.350 0.002 0.000 0.194 139 E C 0.104 176.548 176.600 -0.260 0.000 0.988 139 E CA 0.653 56.729 56.400 -0.541 0.000 0.811 139 E CB 0.148 29.740 29.700 -0.179 0.000 0.746 139 E HN 0.347 nan 8.360 nan 0.000 0.466 140 N N 0.948 119.505 118.700 -0.238 0.000 2.818 140 N HA 0.100 4.841 4.740 0.002 0.000 0.301 140 N C -2.145 173.277 175.510 -0.146 0.000 1.821 140 N CA -0.772 52.196 53.050 -0.137 0.000 0.930 140 N CB 1.198 39.633 38.487 -0.088 0.000 1.263 140 N HN 0.109 nan 8.380 nan 0.000 0.487 141 P HA -0.062 nan 4.420 nan 0.000 0.223 141 P C 0.372 177.617 177.300 -0.091 0.000 1.151 141 P CA 1.185 64.198 63.100 -0.146 0.000 0.787 141 P CB 0.566 32.199 31.700 -0.112 0.000 0.788 142 E N -1.031 119.131 120.200 -0.064 0.000 2.558 142 E HA 0.202 4.553 4.350 0.002 0.000 0.205 142 E C 1.573 178.149 176.600 -0.040 0.000 1.006 142 E CA -0.237 56.138 56.400 -0.043 0.000 0.961 142 E CB 0.064 29.746 29.700 -0.029 0.000 1.044 142 E HN 0.238 nan 8.360 nan 0.000 0.465 143 L N 0.224 121.418 121.223 -0.048 0.000 2.102 143 L HA 0.073 4.415 4.340 0.002 0.000 0.202 143 L C 1.308 178.155 176.870 -0.037 0.000 1.076 143 L CA 0.648 55.464 54.840 -0.039 0.000 0.761 143 L CB -0.097 41.939 42.059 -0.037 0.000 0.921 143 L HN 0.151 nan 8.230 nan 0.000 0.444 144 L N 0.000 121.200 121.223 -0.038 0.000 2.949 144 L HA 0.000 4.341 4.340 0.002 0.000 0.249 144 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 144 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502