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 2qhu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEFLVEDLGL VPYGEAWAYQ KRVHREVVAG NRPPTLLLLE HPRVITLGRK DATA SEQUENCE ATGENLLFPE SWYRENGFEL YWVERGGDVT YHGPGQLVGY PIFPVGREVR DATA SEQUENCE RFLRQIEEAI VRVAAGYGIS AYPTPGYAGV WVGEDKLCAI GVAVKEGVSF DATA SEQUENCE HGFALNVNTD LNDFTVIVPC GLKGKGVTSL EKLLGRKVPM EEAKARVVAA DATA SEQUENCE FAEVFGLRPV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.343 176.300 0.072 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 E N -0.383 119.854 120.200 0.061 0.000 2.369 2 E HA 0.700 5.062 4.350 0.021 0.000 0.270 2 E C -1.506 175.178 176.600 0.139 0.000 0.909 2 E CA -0.905 55.548 56.400 0.088 0.000 0.775 2 E CB 2.835 32.542 29.700 0.011 0.000 1.270 2 E HN 0.174 nan 8.360 nan 0.000 0.445 3 F N -0.176 119.724 119.950 -0.083 0.000 2.578 3 F HA 0.606 5.143 4.527 0.017 0.000 0.311 3 F C -1.552 174.223 175.800 -0.040 0.000 1.094 3 F CA -1.507 56.419 58.000 -0.123 0.000 0.923 3 F CB 0.906 39.784 39.000 -0.204 0.000 1.230 3 F HN 0.291 nan 8.300 nan 0.000 0.450 4 L N 4.219 125.407 121.223 -0.057 0.000 2.292 4 L HA 0.675 5.027 4.340 0.021 0.000 0.284 4 L C -1.070 175.755 176.870 -0.075 0.000 1.065 4 L CA -0.473 54.295 54.840 -0.120 0.000 0.806 4 L CB 1.473 43.510 42.059 -0.036 0.000 1.175 4 L HN 0.626 nan 8.230 nan 0.000 0.431 5 V N 4.952 124.769 119.914 -0.162 0.000 2.394 5 V HA 0.441 4.573 4.120 0.021 0.000 0.282 5 V C -0.231 175.847 176.094 -0.026 0.000 1.031 5 V CA -0.644 61.618 62.300 -0.064 0.000 0.881 5 V CB 1.291 33.047 31.823 -0.111 0.000 0.982 5 V HN 0.768 nan 8.190 nan 0.000 0.451 6 E N 2.691 122.901 120.200 0.016 0.000 2.165 6 E HA 0.289 4.652 4.350 0.021 0.000 0.266 6 E C -1.272 175.324 176.600 -0.007 0.000 0.889 6 E CA -0.665 55.745 56.400 0.018 0.000 0.756 6 E CB 2.154 31.902 29.700 0.079 0.000 1.131 6 E HN 0.642 nan 8.360 nan 0.000 0.411 7 D N 4.185 124.568 120.400 -0.028 0.000 2.380 7 D HA 0.109 4.761 4.640 0.021 0.000 0.230 7 D C 0.434 176.695 176.300 -0.065 0.000 1.154 7 D CA -0.214 53.757 54.000 -0.048 0.000 0.859 7 D CB 0.686 41.462 40.800 -0.039 0.000 1.045 7 D HN 0.437 nan 8.370 nan 0.000 0.495 8 L N 3.069 124.241 121.223 -0.086 0.000 2.558 8 L HA 0.265 4.617 4.340 0.021 0.000 0.225 8 L C 1.732 178.540 176.870 -0.103 0.000 1.128 8 L CA 0.127 54.899 54.840 -0.113 0.000 0.868 8 L CB -0.827 41.153 42.059 -0.132 0.000 1.006 8 L HN 0.635 nan 8.230 nan 0.000 0.454 9 G N 1.274 110.018 108.800 -0.094 0.000 2.574 9 G HA2 -0.359 3.613 3.960 0.021 0.000 0.282 9 G HA3 -0.359 3.613 3.960 0.021 0.000 0.282 9 G C -0.443 174.401 174.900 -0.093 0.000 1.257 9 G CA 0.032 45.083 45.100 -0.081 0.000 0.956 9 G HN 0.103 nan 8.290 nan 0.000 0.560 10 L N 0.260 121.445 121.223 -0.063 0.000 2.315 10 L HA 0.657 5.009 4.340 0.021 0.000 0.283 10 L C 0.108 176.967 176.870 -0.019 0.000 1.089 10 L CA -0.111 54.703 54.840 -0.044 0.000 0.833 10 L CB 1.061 43.108 42.059 -0.020 0.000 1.170 10 L HN 0.699 nan 8.230 nan 0.000 0.442 11 V N 6.834 126.756 119.914 0.014 0.000 2.760 11 V HA 0.465 4.598 4.120 0.021 0.000 0.309 11 V C -2.254 173.959 176.094 0.198 0.000 1.077 11 V CA -1.573 60.765 62.300 0.063 0.000 0.910 11 V CB 2.186 34.022 31.823 0.020 0.000 1.008 11 V HN 0.661 nan 8.190 nan 0.000 0.424 12 P HA 0.039 nan 4.420 nan 0.000 0.266 12 P C 0.175 177.581 177.300 0.177 0.000 1.195 12 P CA 0.291 63.499 63.100 0.180 0.000 0.768 12 P CB 0.425 32.202 31.700 0.128 0.000 0.838 13 Y N 3.539 123.835 120.300 -0.006 0.000 2.081 13 Y HA -0.274 4.287 4.550 0.020 0.000 0.280 13 Y C 2.395 178.200 175.900 -0.159 0.000 1.163 13 Y CA 2.716 60.657 58.100 -0.264 0.000 1.135 13 Y CB -0.935 37.349 38.460 -0.293 0.000 0.970 13 Y HN 0.497 nan 8.280 nan 0.000 0.498 14 G N -0.629 108.148 108.800 -0.039 0.000 2.459 14 G HA2 -0.303 3.669 3.960 0.021 0.000 0.217 14 G HA3 -0.303 3.669 3.960 0.021 0.000 0.217 14 G C 1.401 176.325 174.900 0.039 0.000 1.183 14 G CA 1.259 46.293 45.100 -0.110 0.000 0.776 14 G HN 0.463 nan 8.290 nan 0.000 0.552 15 E N 0.582 120.816 120.200 0.056 0.000 2.106 15 E HA 0.102 4.464 4.350 0.021 0.000 0.192 15 E C 2.809 179.446 176.600 0.062 0.000 0.984 15 E CA 0.993 57.433 56.400 0.067 0.000 0.806 15 E CB -0.299 29.430 29.700 0.048 0.000 0.750 15 E HN 0.387 nan 8.360 nan 0.000 0.458 16 A N 0.265 123.110 122.820 0.042 0.000 1.933 16 A HA -0.194 4.138 4.320 0.021 0.000 0.218 16 A C 1.967 179.542 177.584 -0.015 0.000 1.175 16 A CA 1.373 53.455 52.037 0.075 0.000 0.628 16 A CB -1.011 18.110 19.000 0.202 0.000 0.814 16 A HN 0.542 nan 8.150 nan 0.000 0.444 17 W N 0.663 121.753 121.300 -0.350 0.000 2.355 17 W HA -0.126 4.545 4.660 0.020 0.000 0.309 17 W C 2.424 178.798 176.519 -0.243 0.000 1.206 17 W CA 2.266 59.367 57.345 -0.407 0.000 1.284 17 W CB -0.231 28.965 29.460 -0.441 0.000 1.145 17 W HN 0.340 nan 8.180 nan 0.000 0.502 18 A N -0.714 122.095 122.820 -0.017 0.000 1.940 18 A HA -0.266 4.066 4.320 0.021 0.000 0.219 18 A C 1.859 179.308 177.584 -0.225 0.000 1.176 18 A CA 1.758 53.698 52.037 -0.162 0.000 0.631 18 A CB -1.584 17.463 19.000 0.078 0.000 0.814 18 A HN 0.557 nan 8.150 nan 0.000 0.446 19 Y N 0.532 120.699 120.300 -0.222 0.000 2.145 19 Y HA -0.242 4.319 4.550 0.020 0.000 0.286 19 Y C 2.596 178.338 175.900 -0.264 0.000 1.145 19 Y CA 2.114 60.100 58.100 -0.191 0.000 1.148 19 Y CB -0.509 37.887 38.460 -0.107 0.000 0.981 19 Y HN 0.442 nan 8.280 nan 0.000 0.507 20 Q N -0.001 119.584 119.800 -0.359 0.000 2.096 20 Q HA -0.258 4.094 4.340 0.021 0.000 0.208 20 Q C 2.196 177.829 176.000 -0.613 0.000 0.993 20 Q CA 2.035 57.536 55.803 -0.503 0.000 0.862 20 Q CB -0.189 28.141 28.738 -0.680 0.000 0.915 20 Q HN 0.449 nan 8.270 nan 0.000 0.416 21 K N 0.432 120.352 120.400 -0.800 0.000 2.097 21 K HA -0.119 4.214 4.320 0.021 0.000 0.206 21 K C 2.085 178.402 176.600 -0.473 0.000 1.049 21 K CA 0.982 56.797 56.287 -0.787 0.000 0.933 21 K CB -0.174 31.742 32.500 -0.973 0.000 0.717 21 K HN 0.190 nan 8.250 nan 0.000 0.442 22 R N 0.569 120.814 120.500 -0.425 0.000 2.075 22 R HA -0.056 4.297 4.340 0.021 0.000 0.232 22 R C 2.426 178.521 176.300 -0.341 0.000 1.126 22 R CA 0.856 56.762 56.100 -0.324 0.000 0.963 22 R CB -0.417 29.722 30.300 -0.269 0.000 0.858 22 R HN -0.058 nan 8.270 nan 0.000 0.435 23 V N 0.696 120.323 119.914 -0.478 0.000 2.295 23 V HA -0.299 3.834 4.120 0.021 0.000 0.246 23 V C 2.418 178.376 176.094 -0.227 0.000 1.049 23 V CA 1.955 64.022 62.300 -0.389 0.000 1.024 23 V CB -0.783 30.762 31.823 -0.464 0.000 0.648 23 V HN 0.464 nan 8.190 nan 0.000 0.447 24 H N 0.837 119.713 119.070 -0.324 0.000 2.319 24 H HA -0.178 4.390 4.556 0.020 0.000 0.299 24 H C 2.603 177.802 175.328 -0.215 0.000 1.092 24 H CA 2.268 58.159 56.048 -0.262 0.000 1.302 24 H CB 0.052 29.571 29.762 -0.405 0.000 1.373 24 H HN 0.332 nan 8.280 nan 0.000 0.497 25 R N 0.322 120.743 120.500 -0.133 0.000 2.096 25 R HA -0.142 4.210 4.340 0.021 0.000 0.240 25 R C 2.576 178.780 176.300 -0.161 0.000 1.139 25 R CA 1.895 57.914 56.100 -0.135 0.000 0.952 25 R CB -0.128 30.100 30.300 -0.121 0.000 0.854 25 R HN 0.557 nan 8.270 nan 0.000 0.436 26 E N -0.100 120.003 120.200 -0.161 0.000 2.106 26 E HA -0.142 4.220 4.350 0.021 0.000 0.192 26 E C 2.025 178.543 176.600 -0.137 0.000 0.984 26 E CA 1.256 57.575 56.400 -0.134 0.000 0.806 26 E CB 0.085 29.709 29.700 -0.126 0.000 0.750 26 E HN 0.122 nan 8.360 nan 0.000 0.458 27 V N 0.813 120.624 119.914 -0.171 0.000 2.358 27 V HA -0.211 3.921 4.120 0.021 0.000 0.246 27 V C 2.333 178.318 176.094 -0.182 0.000 1.047 27 V CA 1.171 63.373 62.300 -0.162 0.000 1.035 27 V CB -0.314 31.414 31.823 -0.158 0.000 0.658 27 V HN 0.129 nan 8.190 nan 0.000 0.452 28 V N 0.531 120.289 119.914 -0.260 0.000 2.392 28 V HA -0.267 3.866 4.120 0.021 0.000 0.249 28 V C 2.570 178.588 176.094 -0.127 0.000 1.059 28 V CA 2.100 64.270 62.300 -0.217 0.000 1.051 28 V CB -1.001 30.672 31.823 -0.251 0.000 0.658 28 V HN 0.575 nan 8.190 nan 0.000 0.455 29 A N -0.720 122.030 122.820 -0.116 0.000 2.206 29 A HA 0.334 4.667 4.320 0.021 0.000 0.211 29 A C 1.964 179.506 177.584 -0.070 0.000 1.158 29 A CA 1.043 53.031 52.037 -0.081 0.000 0.761 29 A CB -0.596 18.359 19.000 -0.075 0.000 0.801 29 A HN 1.296 nan 8.150 nan 0.000 0.473 30 G N -0.542 108.211 108.800 -0.079 0.000 2.176 30 G HA2 -0.242 3.731 3.960 0.021 0.000 0.252 30 G HA3 -0.242 3.731 3.960 0.021 0.000 0.252 30 G C 0.244 175.109 174.900 -0.058 0.000 1.024 30 G CA 0.412 45.473 45.100 -0.065 0.000 0.755 30 G HN 0.466 nan 8.290 nan 0.000 0.507 31 N N -0.321 118.340 118.700 -0.065 0.000 2.204 31 N HA 0.187 4.939 4.740 0.021 0.000 0.219 31 N C 0.523 175.999 175.510 -0.057 0.000 1.151 31 N CA 0.325 53.342 53.050 -0.056 0.000 0.867 31 N CB 0.640 39.094 38.487 -0.055 0.000 1.043 31 N HN 0.779 nan 8.380 nan 0.000 0.516 32 R N 0.942 121.404 120.500 -0.063 0.000 2.594 32 R HA 0.323 4.675 4.340 0.021 0.000 0.265 32 R C -2.973 173.293 176.300 -0.058 0.000 1.070 32 R CA -1.103 54.961 56.100 -0.059 0.000 0.909 32 R CB 2.008 32.266 30.300 -0.071 0.000 1.243 32 R HN -0.153 nan 8.270 nan 0.000 0.455 33 P HA 0.246 nan 4.420 nan 0.000 0.273 33 P C -2.652 174.612 177.300 -0.060 0.000 1.250 33 P CA -1.458 61.608 63.100 -0.055 0.000 0.793 33 P CB -0.195 31.480 31.700 -0.042 0.000 1.011 34 P HA 0.047 nan 4.420 nan 0.000 0.263 34 P C -0.471 176.836 177.300 0.011 0.000 1.175 34 P CA 0.940 63.916 63.100 -0.206 0.000 0.761 34 P CB -0.044 31.226 31.700 -0.717 0.000 0.794 35 T N 3.950 118.666 114.554 0.270 0.000 2.841 35 T HA 0.439 4.802 4.350 0.021 0.000 0.285 35 T C -0.757 174.208 174.700 0.442 0.000 0.991 35 T CA -0.387 61.889 62.100 0.294 0.000 0.966 35 T CB 0.685 69.629 68.868 0.126 0.000 0.962 35 T HN 0.118 nan 8.240 nan 0.000 0.438 36 L N 5.144 126.600 121.223 0.389 0.000 2.276 36 L HA 0.558 4.910 4.340 0.021 0.000 0.286 36 L C -1.008 175.906 176.870 0.072 0.000 1.024 36 L CA -0.500 54.448 54.840 0.180 0.000 0.826 36 L CB 0.262 42.417 42.059 0.160 0.000 1.211 36 L HN 0.584 nan 8.230 nan 0.000 0.422 37 L N 6.335 127.579 121.223 0.036 0.000 2.290 37 L HA 0.428 4.780 4.340 0.021 0.000 0.284 37 L C -0.560 176.225 176.870 -0.141 0.000 1.078 37 L CA -0.322 54.528 54.840 0.016 0.000 0.815 37 L CB 0.899 43.038 42.059 0.133 0.000 1.162 37 L HN 0.532 nan 8.230 nan 0.000 0.435 38 L N 5.838 126.979 121.223 -0.136 0.000 2.365 38 L HA 0.742 5.094 4.340 0.021 0.000 0.273 38 L C -0.403 176.340 176.870 -0.212 0.000 1.000 38 L CA -0.605 54.112 54.840 -0.204 0.000 0.819 38 L CB 1.877 43.873 42.059 -0.105 0.000 1.284 38 L HN 0.570 nan 8.230 nan 0.000 0.418 39 L N -0.037 121.002 121.223 -0.306 0.000 3.041 39 L HA 0.663 5.015 4.340 0.021 0.000 0.278 39 L C -1.552 175.101 176.870 -0.361 0.000 1.051 39 L CA -0.999 53.656 54.840 -0.308 0.000 0.957 39 L CB 2.151 44.002 42.059 -0.346 0.000 1.538 39 L HN 0.424 nan 8.230 nan 0.000 0.393 40 E N -0.542 119.469 120.200 -0.316 0.000 2.336 40 E HA 0.594 4.957 4.350 0.021 0.000 0.267 40 E C -1.521 174.895 176.600 -0.307 0.000 0.906 40 E CA -0.975 55.252 56.400 -0.287 0.000 0.781 40 E CB 1.914 31.538 29.700 -0.126 0.000 1.261 40 E HN 0.482 nan 8.360 nan 0.000 0.436 41 H N 0.481 119.532 119.070 -0.032 0.000 2.569 41 H HA 0.356 4.925 4.556 0.022 0.000 0.357 41 H C -2.348 172.995 175.328 0.025 0.000 1.153 41 H CA -2.414 53.656 56.048 0.036 0.000 1.193 41 H CB 1.362 31.204 29.762 0.133 0.000 1.602 41 H HN 0.216 nan 8.280 nan 0.000 0.523 42 P HA 0.050 nan 4.420 nan 0.000 0.269 42 P C -0.177 177.180 177.300 0.095 0.000 1.215 42 P CA -0.210 62.950 63.100 0.101 0.000 0.780 42 P CB 0.659 32.416 31.700 0.093 0.000 0.898 43 R N 0.620 121.136 120.500 0.027 0.000 2.486 43 R HA 0.192 4.544 4.340 0.021 0.000 0.304 43 R C -0.059 176.329 176.300 0.145 0.000 0.913 43 R CA 0.558 56.681 56.100 0.039 0.000 1.124 43 R CB -0.621 29.582 30.300 -0.162 0.000 0.891 43 R HN 0.275 nan 8.270 nan 0.000 0.410 44 V N 5.530 125.555 119.914 0.185 0.000 2.969 44 V HA 0.486 4.619 4.120 0.021 0.000 0.304 44 V C -1.118 175.019 176.094 0.072 0.000 1.192 44 V CA -0.810 61.577 62.300 0.146 0.000 0.962 44 V CB 2.177 34.042 31.823 0.069 0.000 1.045 44 V HN 0.604 nan 8.190 nan 0.000 0.428 45 I N 5.156 125.699 120.570 -0.044 0.000 2.433 45 I HA 0.597 4.779 4.170 0.021 0.000 0.292 45 I C 0.042 175.954 176.117 -0.343 0.000 1.001 45 I CA -0.317 60.850 61.300 -0.221 0.000 1.119 45 I CB 2.346 40.128 38.000 -0.363 0.000 1.289 45 I HN 0.808 nan 8.210 nan 0.000 0.438 46 T N 4.486 118.826 114.554 -0.357 0.000 2.856 46 T HA 0.769 5.131 4.350 0.021 0.000 0.283 46 T C -0.700 173.752 174.700 -0.413 0.000 1.008 46 T CA -0.794 61.082 62.100 -0.373 0.000 0.997 46 T CB 1.501 70.210 68.868 -0.265 0.000 0.992 46 T HN 0.309 nan 8.240 nan 0.000 0.454 47 L N 2.796 123.690 121.223 -0.548 0.000 2.342 47 L HA 0.661 5.013 4.340 0.021 0.000 0.276 47 L C 0.993 177.693 176.870 -0.283 0.000 0.997 47 L CA -0.687 53.772 54.840 -0.636 0.000 0.838 47 L CB 1.452 42.599 42.059 -1.519 0.000 1.224 47 L HN 1.033 nan 8.230 nan 0.000 0.416 48 G N 1.735 110.454 108.800 -0.135 0.000 2.509 48 G HA2 0.257 4.230 3.960 0.021 0.000 0.269 48 G HA3 0.257 4.230 3.960 0.021 0.000 0.269 48 G C 0.796 175.742 174.900 0.076 0.000 1.416 48 G CA -0.468 44.619 45.100 -0.022 0.000 1.052 48 G HN 0.646 nan 8.290 nan 0.000 0.542 49 R N -0.461 120.080 120.500 0.068 0.000 2.091 49 R HA -0.067 4.286 4.340 0.021 0.000 0.238 49 R C 1.980 178.336 176.300 0.095 0.000 1.136 49 R CA 1.198 57.352 56.100 0.091 0.000 0.959 49 R CB -0.143 30.196 30.300 0.066 0.000 0.856 49 R HN 0.232 nan 8.270 nan 0.000 0.437 50 K N 0.306 120.746 120.400 0.067 0.000 2.487 50 K HA 0.177 4.509 4.320 0.021 0.000 0.192 50 K C 0.509 177.153 176.600 0.072 0.000 1.027 50 K CA 0.169 56.493 56.287 0.061 0.000 1.054 50 K CB 0.452 32.976 32.500 0.041 0.000 0.824 50 K HN 0.098 nan 8.250 nan 0.000 0.510 51 A N 1.829 124.706 122.820 0.096 0.000 2.340 51 A HA 0.370 4.702 4.320 0.021 0.000 0.268 51 A C 0.595 178.319 177.584 0.234 0.000 1.100 51 A CA -0.114 51.974 52.037 0.084 0.000 0.803 51 A CB 0.330 19.280 19.000 -0.082 0.000 1.043 51 A HN 0.294 nan 8.150 nan 0.000 0.488 52 T N -1.796 112.858 114.554 0.167 0.000 2.831 52 T HA 0.583 4.946 4.350 0.021 0.000 0.287 52 T C 1.104 175.917 174.700 0.188 0.000 1.070 52 T CA 0.084 62.315 62.100 0.218 0.000 1.010 52 T CB 1.096 70.027 68.868 0.105 0.000 1.264 52 T HN 1.034 nan 8.240 nan 0.000 0.532 53 G N -0.115 108.788 108.800 0.171 0.000 2.471 53 G HA2 -0.077 3.896 3.960 0.021 0.000 0.219 53 G HA3 -0.077 3.896 3.960 0.021 0.000 0.219 53 G C 1.097 176.023 174.900 0.044 0.000 1.125 53 G CA 0.879 46.053 45.100 0.124 0.000 0.775 53 G HN 0.969 nan 8.290 nan 0.000 0.548 54 E N 0.408 120.623 120.200 0.024 0.000 2.482 54 E HA 0.016 4.378 4.350 0.021 0.000 0.196 54 E C 1.310 177.886 176.600 -0.040 0.000 1.047 54 E CA 0.110 56.502 56.400 -0.012 0.000 0.869 54 E CB -0.198 29.496 29.700 -0.011 0.000 0.836 54 E HN 0.223 nan 8.360 nan 0.000 0.520 55 N N 0.785 119.457 118.700 -0.047 0.000 2.515 55 N HA 0.054 4.806 4.740 0.021 0.000 0.185 55 N C 0.003 175.434 175.510 -0.133 0.000 1.109 55 N CA 0.527 53.524 53.050 -0.089 0.000 0.903 55 N CB 0.287 38.708 38.487 -0.111 0.000 0.969 55 N HN 0.278 nan 8.380 nan 0.000 0.450 56 L N 1.203 122.357 121.223 -0.114 0.000 2.287 56 L HA 0.273 4.625 4.340 0.021 0.000 0.287 56 L C 1.491 178.338 176.870 -0.039 0.000 1.022 56 L CA -0.302 54.478 54.840 -0.100 0.000 0.814 56 L CB 2.262 44.254 42.059 -0.112 0.000 1.217 56 L HN -0.064 nan 8.230 nan 0.000 0.420 57 L N 3.224 124.392 121.223 -0.091 0.000 2.056 57 L HA 0.047 4.399 4.340 0.021 0.000 0.207 57 L C 0.332 176.918 176.870 -0.472 0.000 1.078 57 L CA 1.436 56.059 54.840 -0.362 0.000 0.749 57 L CB 0.197 41.888 42.059 -0.614 0.000 0.901 57 L HN 0.312 nan 8.230 nan 0.000 0.433 58 F N -0.513 119.362 119.950 -0.125 0.000 2.457 58 F HA 0.420 4.959 4.527 0.020 0.000 0.330 58 F C -1.810 174.033 175.800 0.072 0.000 1.069 58 F CA -2.537 55.314 58.000 -0.248 0.000 1.009 58 F CB -0.066 38.413 39.000 -0.868 0.000 1.276 58 F HN -0.191 nan 8.300 nan 0.000 0.492 59 P HA 0.005 nan 4.420 nan 0.000 0.269 59 P C 0.209 177.757 177.300 0.413 0.000 1.215 59 P CA -0.041 63.223 63.100 0.273 0.000 0.780 59 P CB 0.433 32.252 31.700 0.197 0.000 0.898 60 E N 0.892 121.300 120.200 0.347 0.000 2.268 60 E HA -0.172 4.190 4.350 0.021 0.000 0.195 60 E C 1.299 178.110 176.600 0.352 0.000 0.995 60 E CA 1.508 58.148 56.400 0.400 0.000 0.836 60 E CB -0.462 29.359 29.700 0.203 0.000 0.763 60 E HN 0.425 nan 8.360 nan 0.000 0.491 61 S N 0.366 116.211 115.700 0.241 0.000 2.399 61 S HA -0.217 4.265 4.470 0.021 0.000 0.231 61 S C 1.715 176.401 174.600 0.143 0.000 1.022 61 S CA 0.830 59.123 58.200 0.156 0.000 0.983 61 S CB -1.027 62.237 63.200 0.107 0.000 0.803 61 S HN 0.656 nan 8.310 nan 0.000 0.480 62 W N 1.538 122.832 121.300 -0.010 0.000 2.338 62 W HA -0.126 4.546 4.660 0.019 0.000 0.304 62 W C 1.757 178.169 176.519 -0.178 0.000 1.212 62 W CA 1.461 58.698 57.345 -0.180 0.000 1.264 62 W CB -0.479 28.763 29.460 -0.364 0.000 1.142 62 W HN 0.307 nan 8.180 nan 0.000 0.512 63 Y N 0.232 120.680 120.300 0.247 0.000 2.145 63 Y HA -0.207 4.355 4.550 0.020 0.000 0.286 63 Y C 2.649 178.566 175.900 0.028 0.000 1.145 63 Y CA 2.307 60.491 58.100 0.139 0.000 1.148 63 Y CB -0.920 37.592 38.460 0.086 0.000 0.981 63 Y HN -0.149 nan 8.280 nan 0.000 0.507 64 R N -0.353 120.223 120.500 0.127 0.000 2.115 64 R HA -0.153 4.199 4.340 0.021 0.000 0.230 64 R C 1.933 178.186 176.300 -0.078 0.000 1.111 64 R CA 1.315 57.434 56.100 0.032 0.000 0.976 64 R CB -0.198 30.114 30.300 0.021 0.000 0.870 64 R HN 0.221 nan 8.270 nan 0.000 0.445 65 E N 1.039 121.136 120.200 -0.173 0.000 2.274 65 E HA -0.099 4.263 4.350 0.021 0.000 0.194 65 E C 0.140 176.522 176.600 -0.364 0.000 0.996 65 E CA 1.069 57.317 56.400 -0.253 0.000 0.840 65 E CB 0.083 29.611 29.700 -0.287 0.000 0.772 65 E HN 0.213 nan 8.360 nan 0.000 0.491 66 N N -1.147 117.253 118.700 -0.500 0.000 2.328 66 N HA 0.298 5.050 4.740 0.021 0.000 0.247 66 N C 0.033 175.348 175.510 -0.326 0.000 1.165 66 N CA 0.480 53.199 53.050 -0.552 0.000 0.873 66 N CB 1.425 39.205 38.487 -1.179 0.000 1.125 66 N HN 0.178 nan 8.380 nan 0.000 0.513 67 G N -0.393 108.276 108.800 -0.219 0.000 2.175 67 G HA2 -0.266 3.706 3.960 0.021 0.000 0.244 67 G HA3 -0.266 3.706 3.960 0.021 0.000 0.244 67 G C -0.184 174.566 174.900 -0.250 0.000 0.982 67 G CA -0.407 44.553 45.100 -0.234 0.000 0.641 67 G HN 0.251 nan 8.290 nan 0.000 0.527 68 F N 1.538 121.471 119.950 -0.029 0.000 2.399 68 F HA 0.597 5.135 4.527 0.020 0.000 0.334 68 F C 0.934 176.724 175.800 -0.016 0.000 1.097 68 F CA -0.664 57.361 58.000 0.042 0.000 1.076 68 F CB 0.987 40.080 39.000 0.154 0.000 1.162 68 F HN 0.068 nan 8.300 nan 0.000 0.495 69 E N 2.240 122.524 120.200 0.141 0.000 2.283 69 E HA 0.600 4.963 4.350 0.021 0.000 0.267 69 E C -1.254 175.242 176.600 -0.175 0.000 1.045 69 E CA -0.922 55.447 56.400 -0.052 0.000 0.884 69 E CB 2.151 31.848 29.700 -0.006 0.000 1.106 69 E HN 0.450 nan 8.360 nan 0.000 0.408 70 L N 2.250 123.171 121.223 -0.503 0.000 2.464 70 L HA 0.461 4.813 4.340 0.021 0.000 0.266 70 L C -1.921 174.487 176.870 -0.770 0.000 0.965 70 L CA -0.442 54.097 54.840 -0.501 0.000 0.833 70 L CB 1.000 42.867 42.059 -0.320 0.000 1.296 70 L HN 0.562 nan 8.230 nan 0.000 0.405 71 Y N 1.897 121.998 120.300 -0.333 0.000 2.534 71 Y HA 0.423 4.985 4.550 0.020 0.000 0.345 71 Y C -1.311 174.366 175.900 -0.370 0.000 1.031 71 Y CA -0.440 57.502 58.100 -0.263 0.000 1.022 71 Y CB 1.874 40.151 38.460 -0.304 0.000 1.292 71 Y HN 0.476 nan 8.280 nan 0.000 0.459 72 W N 3.555 124.869 121.300 0.023 0.000 2.361 72 W HA 0.646 5.319 4.660 0.022 0.000 0.309 72 W C -0.641 175.870 176.519 -0.014 0.000 1.122 72 W CA -0.625 56.709 57.345 -0.018 0.000 1.208 72 W CB 1.302 30.748 29.460 -0.024 0.000 1.246 72 W HN 0.332 nan 8.180 nan 0.000 0.490 73 V N -0.567 119.441 119.914 0.158 0.000 3.141 73 V HA 0.527 4.659 4.120 0.021 0.000 0.312 73 V C 0.070 176.252 176.094 0.146 0.000 1.157 73 V CA -1.197 61.190 62.300 0.144 0.000 1.041 73 V CB 2.326 34.211 31.823 0.103 0.000 1.071 73 V HN 0.589 nan 8.190 nan 0.000 0.441 74 E N 0.411 120.735 120.200 0.206 0.000 2.437 74 E HA 0.168 4.530 4.350 0.021 0.000 0.195 74 E C 0.094 176.718 176.600 0.040 0.000 1.029 74 E CA -0.386 56.111 56.400 0.160 0.000 0.948 74 E CB 0.333 30.180 29.700 0.246 0.000 1.082 74 E HN 0.767 nan 8.360 nan 0.000 0.456 75 R N 0.099 120.522 120.500 -0.128 0.000 2.560 75 R HA 0.435 4.787 4.340 0.021 0.000 0.270 75 R C 0.725 176.984 176.300 -0.067 0.000 1.074 75 R CA -0.418 55.567 56.100 -0.192 0.000 1.140 75 R CB 0.253 30.289 30.300 -0.440 0.000 1.073 75 R HN -0.079 nan 8.270 nan 0.000 0.527 76 G N -0.350 108.434 108.800 -0.026 0.000 2.554 76 G HA2 0.398 4.370 3.960 0.021 0.000 0.238 76 G HA3 0.398 4.370 3.960 0.021 0.000 0.238 76 G C 0.277 175.187 174.900 0.017 0.000 1.259 76 G CA 0.058 45.166 45.100 0.015 0.000 0.843 76 G HN 0.953 nan 8.290 nan 0.000 0.582 77 G N 1.566 110.383 108.800 0.028 0.000 2.655 77 G HA2 0.185 4.157 3.960 0.021 0.000 0.680 77 G HA3 0.185 4.157 3.960 0.021 0.000 0.680 77 G C -0.003 174.903 174.900 0.009 0.000 1.302 77 G CA 0.694 45.811 45.100 0.027 0.000 0.872 77 G HN 1.085 nan 8.290 nan 0.000 0.540 78 D N -1.268 119.130 120.400 -0.002 0.000 2.736 78 D HA 0.525 5.178 4.640 0.021 0.000 0.251 78 D C 1.052 177.298 176.300 -0.090 0.000 1.348 78 D CA 0.674 54.656 54.000 -0.031 0.000 1.160 78 D CB -0.440 40.349 40.800 -0.020 0.000 0.928 78 D HN 1.245 nan 8.370 nan 0.000 0.228 79 V N -0.707 119.144 119.914 -0.104 0.000 2.539 79 V HA 0.565 4.697 4.120 0.021 0.000 0.292 79 V C -0.423 175.611 176.094 -0.100 0.000 1.045 79 V CA 0.166 62.368 62.300 -0.163 0.000 0.945 79 V CB 1.205 32.911 31.823 -0.195 0.000 0.993 79 V HN 0.634 nan 8.190 nan 0.000 0.464 80 T N 4.559 119.024 114.554 -0.148 0.000 2.841 80 T HA 0.522 4.884 4.350 0.021 0.000 0.296 80 T C -1.951 172.603 174.700 -0.243 0.000 1.166 80 T CA -0.352 61.681 62.100 -0.113 0.000 1.007 80 T CB 1.513 70.337 68.868 -0.074 0.000 1.253 80 T HN 0.742 nan 8.240 nan 0.000 0.511 81 Y N 2.546 122.599 120.300 -0.412 0.000 2.393 81 Y HA 0.668 5.229 4.550 0.019 0.000 0.341 81 Y C -0.781 174.794 175.900 -0.540 0.000 0.988 81 Y CA -0.734 57.058 58.100 -0.512 0.000 1.078 81 Y CB 0.989 38.992 38.460 -0.760 0.000 1.203 81 Y HN 0.644 nan 8.280 nan 0.000 0.453 82 H N 3.697 122.316 119.070 -0.751 0.000 2.572 82 H HA 0.794 5.361 4.556 0.019 0.000 0.359 82 H C -0.304 174.431 175.328 -0.988 0.000 1.134 82 H CA -0.647 55.009 56.048 -0.654 0.000 1.187 82 H CB 1.916 31.664 29.762 -0.023 0.000 1.597 82 H HN 0.980 nan 8.280 nan 0.000 0.524 83 G N 1.397 109.860 108.800 -0.561 0.000 2.608 83 G HA2 0.340 4.313 3.960 0.021 0.000 0.291 83 G HA3 0.340 4.313 3.960 0.021 0.000 0.291 83 G C -3.218 171.659 174.900 -0.039 0.000 1.425 83 G CA -1.426 43.524 45.100 -0.250 0.000 0.787 83 G HN 0.203 nan 8.290 nan 0.000 0.484 84 P HA 0.294 nan 4.420 nan 0.000 0.264 84 P C 1.023 178.351 177.300 0.046 0.000 1.183 84 P CA 1.999 65.115 63.100 0.026 0.000 0.763 84 P CB 0.982 32.699 31.700 0.028 0.000 0.807 85 G N 1.385 110.202 108.800 0.028 0.000 2.195 85 G HA2 -0.255 3.717 3.960 0.021 0.000 0.246 85 G HA3 -0.255 3.717 3.960 0.021 0.000 0.246 85 G C 0.149 175.079 174.900 0.049 0.000 0.984 85 G CA -0.234 44.890 45.100 0.041 0.000 0.633 85 G HN 0.640 nan 8.290 nan 0.000 0.525 86 Q N 0.355 120.180 119.800 0.043 0.000 2.303 86 Q HA 0.600 4.952 4.340 0.021 0.000 0.257 86 Q C -0.397 175.596 176.000 -0.011 0.000 0.941 86 Q CA -0.988 54.848 55.803 0.055 0.000 0.931 86 Q CB 0.967 29.757 28.738 0.088 0.000 1.215 86 Q HN 0.353 nan 8.270 nan 0.000 0.437 87 L N 5.902 127.130 121.223 0.009 0.000 2.325 87 L HA 0.253 4.605 4.340 0.021 0.000 0.284 87 L C -1.257 175.526 176.870 -0.145 0.000 1.089 87 L CA 0.164 54.977 54.840 -0.045 0.000 0.836 87 L CB 0.841 42.931 42.059 0.052 0.000 1.184 87 L HN 0.386 nan 8.230 nan 0.000 0.444 88 V N 5.130 124.822 119.914 -0.369 0.000 2.407 88 V HA 0.699 4.832 4.120 0.021 0.000 0.278 88 V C 0.760 176.291 176.094 -0.939 0.000 1.037 88 V CA -0.212 61.688 62.300 -0.665 0.000 0.900 88 V CB 1.089 32.427 31.823 -0.808 0.000 0.983 88 V HN 0.917 nan 8.190 nan 0.000 0.459 89 G N 3.728 111.668 108.800 -1.433 0.000 2.544 89 G HA2 0.589 4.561 3.960 0.021 0.000 0.313 89 G HA3 0.589 4.561 3.960 0.021 0.000 0.313 89 G C -1.515 172.801 174.900 -0.973 0.000 1.316 89 G CA -0.284 43.972 45.100 -1.407 0.000 0.944 89 G HN 0.474 nan 8.290 nan 0.000 0.489 90 Y N 3.005 123.084 120.300 -0.369 0.000 2.712 90 Y HA 0.356 4.920 4.550 0.023 0.000 0.328 90 Y C -2.094 173.728 175.900 -0.130 0.000 0.995 90 Y CA -3.519 54.476 58.100 -0.175 0.000 1.283 90 Y CB 2.028 40.426 38.460 -0.103 0.000 1.092 90 Y HN 0.333 nan 8.280 nan 0.000 0.519 91 P HA 0.277 nan 4.420 nan 0.000 0.286 91 P C -0.218 177.034 177.300 -0.080 0.000 1.321 91 P CA 0.054 62.978 63.100 -0.294 0.000 0.790 91 P CB 0.891 32.218 31.700 -0.623 0.000 0.897 92 I N 5.241 125.886 120.570 0.126 0.000 2.361 92 I HA 0.311 4.493 4.170 0.021 0.000 0.282 92 I C -0.361 176.009 176.117 0.421 0.000 1.075 92 I CA -0.328 61.107 61.300 0.225 0.000 1.205 92 I CB -0.142 37.946 38.000 0.146 0.000 1.406 92 I HN 0.117 nan 8.210 nan 0.000 0.481 93 F N 6.714 126.626 119.950 -0.063 0.000 2.551 93 F HA 0.449 4.988 4.527 0.019 0.000 0.316 93 F C -2.172 173.518 175.800 -0.183 0.000 1.089 93 F CA -3.204 54.714 58.000 -0.137 0.000 0.915 93 F CB 1.900 40.780 39.000 -0.201 0.000 1.186 93 F HN 0.209 nan 8.300 nan 0.000 0.456 94 P HA 0.062 nan 4.420 nan 0.000 0.252 94 P C 0.742 178.023 177.300 -0.032 0.000 1.727 94 P CA 0.220 63.295 63.100 -0.042 0.000 1.134 94 P CB 0.213 31.878 31.700 -0.059 0.000 1.876 95 V N 0.327 120.195 119.914 -0.077 0.000 2.951 95 V HA 0.194 4.327 4.120 0.021 0.000 0.255 95 V C 1.310 177.401 176.094 -0.005 0.000 1.088 95 V CA 1.166 63.421 62.300 -0.075 0.000 1.109 95 V CB -1.577 30.072 31.823 -0.289 0.000 0.724 95 V HN 0.586 nan 8.190 nan 0.000 0.471 96 G N 1.342 110.140 108.800 -0.004 0.000 2.531 96 G HA2 -0.362 3.611 3.960 0.021 0.000 0.274 96 G HA3 -0.362 3.611 3.960 0.021 0.000 0.274 96 G C 0.735 175.654 174.900 0.032 0.000 1.159 96 G CA 0.659 45.770 45.100 0.017 0.000 0.969 96 G HN 0.479 nan 8.290 nan 0.000 0.554 97 R N 1.154 121.678 120.500 0.040 0.000 2.280 97 R HA 0.170 4.523 4.340 0.021 0.000 0.195 97 R C 0.720 177.057 176.300 0.062 0.000 0.935 97 R CA 0.638 56.767 56.100 0.049 0.000 1.033 97 R CB 0.167 30.492 30.300 0.041 0.000 0.964 97 R HN 0.580 nan 8.270 nan 0.000 0.489 98 E N 1.305 121.547 120.200 0.071 0.000 2.028 98 E HA 0.038 4.400 4.350 0.021 0.000 0.275 98 E C 0.597 177.282 176.600 0.143 0.000 1.171 98 E CA -0.296 56.160 56.400 0.092 0.000 1.186 98 E CB 0.869 30.621 29.700 0.087 0.000 1.256 98 E HN 0.034 nan 8.360 nan 0.000 0.474 99 V N 1.340 121.339 119.914 0.143 0.000 2.379 99 V HA -0.245 3.888 4.120 0.021 0.000 0.245 99 V C 2.213 178.440 176.094 0.222 0.000 1.044 99 V CA 1.447 63.874 62.300 0.211 0.000 1.036 99 V CB -0.333 31.589 31.823 0.165 0.000 0.664 99 V HN 0.493 nan 8.190 nan 0.000 0.453 100 R N -0.064 120.518 120.500 0.137 0.000 2.105 100 R HA -0.176 4.176 4.340 0.021 0.000 0.239 100 R C 2.552 178.905 176.300 0.088 0.000 1.135 100 R CA 1.687 57.845 56.100 0.095 0.000 0.967 100 R CB -0.429 29.907 30.300 0.061 0.000 0.861 100 R HN 0.433 nan 8.270 nan 0.000 0.442 101 R N 0.276 120.839 120.500 0.105 0.000 2.081 101 R HA -0.169 4.183 4.340 0.021 0.000 0.235 101 R C 2.113 178.486 176.300 0.122 0.000 1.131 101 R CA 1.497 57.646 56.100 0.082 0.000 0.960 101 R CB -0.316 30.032 30.300 0.081 0.000 0.856 101 R HN 0.164 nan 8.270 nan 0.000 0.436 102 F N 1.505 121.492 119.950 0.062 0.000 2.134 102 F HA -0.149 4.392 4.527 0.023 0.000 0.299 102 F C 1.812 177.672 175.800 0.100 0.000 1.097 102 F CA 1.387 59.465 58.000 0.129 0.000 1.264 102 F CB -0.404 38.712 39.000 0.193 0.000 1.001 102 F HN -0.015 nan 8.300 nan 0.000 0.479 103 L N 0.009 121.203 121.223 -0.048 0.000 2.042 103 L HA -0.231 4.122 4.340 0.021 0.000 0.210 103 L C 2.710 179.486 176.870 -0.155 0.000 1.076 103 L CA 1.532 56.278 54.840 -0.156 0.000 0.749 103 L CB -0.641 41.410 42.059 -0.013 0.000 0.893 103 L HN 0.063 nan 8.230 nan 0.000 0.432 104 R N -0.422 120.019 120.500 -0.098 0.000 2.096 104 R HA -0.174 4.178 4.340 0.021 0.000 0.235 104 R C 2.301 178.485 176.300 -0.193 0.000 1.127 104 R CA 1.280 57.312 56.100 -0.113 0.000 0.968 104 R CB -0.251 30.003 30.300 -0.076 0.000 0.861 104 R HN 0.508 nan 8.270 nan 0.000 0.440 105 Q N 0.300 119.944 119.800 -0.260 0.000 2.119 105 Q HA -0.098 4.254 4.340 0.021 0.000 0.201 105 Q C 2.140 177.870 176.000 -0.449 0.000 0.972 105 Q CA 1.193 56.732 55.803 -0.441 0.000 0.847 105 Q CB -0.047 28.254 28.738 -0.728 0.000 0.903 105 Q HN 0.361 nan 8.270 nan 0.000 0.433 106 I N 0.841 121.180 120.570 -0.386 0.000 2.142 106 I HA -0.287 3.896 4.170 0.021 0.000 0.240 106 I C 2.079 177.986 176.117 -0.349 0.000 1.078 106 I CA 1.301 62.364 61.300 -0.395 0.000 1.343 106 I CB -0.296 37.532 38.000 -0.286 0.000 1.046 106 I HN 0.222 nan 8.210 nan 0.000 0.405 107 E N 0.566 120.624 120.200 -0.237 0.000 2.065 107 E HA -0.334 4.028 4.350 0.021 0.000 0.201 107 E C 2.115 178.613 176.600 -0.170 0.000 1.016 107 E CA 1.880 58.184 56.400 -0.160 0.000 0.818 107 E CB -0.207 29.433 29.700 -0.099 0.000 0.749 107 E HN 0.473 nan 8.360 nan 0.000 0.453 108 E N 0.239 120.319 120.200 -0.201 0.000 2.085 108 E HA -0.234 4.129 4.350 0.021 0.000 0.194 108 E C 2.038 178.518 176.600 -0.200 0.000 0.994 108 E CA 1.016 57.308 56.400 -0.180 0.000 0.801 108 E CB -0.076 29.502 29.700 -0.203 0.000 0.743 108 E HN 0.257 nan 8.360 nan 0.000 0.453 109 A N 1.167 123.795 122.820 -0.320 0.000 1.902 109 A HA -0.173 4.160 4.320 0.021 0.000 0.217 109 A C 2.098 179.567 177.584 -0.192 0.000 1.181 109 A CA 1.295 53.135 52.037 -0.330 0.000 0.623 109 A CB -0.468 18.086 19.000 -0.743 0.000 0.818 109 A HN 0.308 nan 8.150 nan 0.000 0.443 110 I N -0.115 120.320 120.570 -0.225 0.000 2.315 110 I HA -0.156 4.027 4.170 0.021 0.000 0.248 110 I C 2.507 178.596 176.117 -0.047 0.000 1.117 110 I CA 1.030 62.245 61.300 -0.143 0.000 1.404 110 I CB -1.376 36.511 38.000 -0.190 0.000 1.071 110 I HN 0.126 nan 8.210 nan 0.000 0.419 111 V N 1.216 121.103 119.914 -0.046 0.000 2.332 111 V HA -0.269 3.863 4.120 0.021 0.000 0.248 111 V C 2.720 178.821 176.094 0.013 0.000 1.055 111 V CA 1.701 64.004 62.300 0.004 0.000 1.038 111 V CB -0.679 31.148 31.823 0.007 0.000 0.651 111 V HN 0.383 nan 8.190 nan 0.000 0.450 112 R N -0.525 119.967 120.500 -0.013 0.000 2.073 112 R HA -0.133 4.220 4.340 0.021 0.000 0.234 112 R C 2.246 178.569 176.300 0.039 0.000 1.134 112 R CA 1.533 57.635 56.100 0.004 0.000 0.952 112 R CB -0.685 29.606 30.300 -0.014 0.000 0.850 112 R HN 0.411 nan 8.270 nan 0.000 0.433 113 V N 1.307 121.257 119.914 0.061 0.000 2.255 113 V HA -0.302 3.830 4.120 0.021 0.000 0.247 113 V C 2.538 178.766 176.094 0.225 0.000 1.051 113 V CA 2.104 64.487 62.300 0.139 0.000 1.018 113 V CB -0.873 31.042 31.823 0.153 0.000 0.641 113 V HN 0.440 nan 8.190 nan 0.000 0.445 114 A N -0.036 122.886 122.820 0.170 0.000 1.908 114 A HA -0.184 4.148 4.320 0.021 0.000 0.218 114 A C 2.424 180.110 177.584 0.170 0.000 1.181 114 A CA 2.347 54.495 52.037 0.185 0.000 0.627 114 A CB -0.891 18.173 19.000 0.107 0.000 0.818 114 A HN 0.631 nan 8.150 nan 0.000 0.445 115 A N -0.581 122.298 122.820 0.098 0.000 1.972 115 A HA 0.100 4.433 4.320 0.021 0.000 0.219 115 A C 2.368 179.974 177.584 0.036 0.000 1.169 115 A CA 1.874 53.946 52.037 0.058 0.000 0.635 115 A CB -1.336 17.682 19.000 0.030 0.000 0.810 115 A HN 0.809 nan 8.150 nan 0.000 0.446 116 G N -2.196 106.610 108.800 0.010 0.000 2.448 116 G HA2 -0.163 3.809 3.960 0.021 0.000 0.219 116 G HA3 -0.163 3.809 3.960 0.021 0.000 0.219 116 G C 1.202 175.968 174.900 -0.223 0.000 1.127 116 G CA 1.024 46.052 45.100 -0.120 0.000 0.766 116 G HN 0.623 nan 8.290 nan 0.000 0.552 117 Y N -0.155 120.160 120.300 0.024 0.000 2.457 117 Y HA 0.342 4.902 4.550 0.017 0.000 0.263 117 Y C 1.998 177.910 175.900 0.020 0.000 1.164 117 Y CA 0.119 58.234 58.100 0.024 0.000 1.274 117 Y CB 0.651 39.128 38.460 0.028 0.000 1.097 117 Y HN 0.257 nan 8.280 nan 0.000 0.523 118 G N 1.010 109.879 108.800 0.115 0.000 2.136 118 G HA2 -0.291 3.681 3.960 0.021 0.000 0.242 118 G HA3 -0.291 3.681 3.960 0.021 0.000 0.242 118 G C -0.142 174.806 174.900 0.080 0.000 0.989 118 G CA -0.030 45.116 45.100 0.077 0.000 0.682 118 G HN 0.296 nan 8.290 nan 0.000 0.522 119 I N 1.192 121.824 120.570 0.104 0.000 2.354 119 I HA 0.466 4.648 4.170 0.021 0.000 0.292 119 I C 0.632 176.789 176.117 0.067 0.000 0.989 119 I CA -0.632 60.718 61.300 0.084 0.000 1.188 119 I CB 2.017 40.074 38.000 0.095 0.000 1.342 119 I HN 0.092 nan 8.210 nan 0.000 0.457 120 S N 5.602 121.328 115.700 0.045 0.000 2.400 120 S HA 0.692 5.174 4.470 0.021 0.000 0.295 120 S C -0.187 174.450 174.600 0.061 0.000 1.113 120 S CA -0.491 57.726 58.200 0.028 0.000 1.064 120 S CB 0.058 63.248 63.200 -0.018 0.000 0.990 120 S HN 0.661 nan 8.310 nan 0.000 0.502 121 A N 4.285 127.166 122.820 0.102 0.000 2.354 121 A HA 0.897 5.229 4.320 0.021 0.000 0.321 121 A C -1.201 176.561 177.584 0.297 0.000 1.125 121 A CA -0.727 51.430 52.037 0.199 0.000 0.799 121 A CB 0.988 20.075 19.000 0.145 0.000 1.293 121 A HN 1.108 nan 8.150 nan 0.000 0.452 122 Y N -1.603 118.751 120.300 0.089 0.000 2.571 122 Y HA 0.677 5.238 4.550 0.019 0.000 0.341 122 Y C -2.975 173.000 175.900 0.124 0.000 1.076 122 Y CA -3.086 55.056 58.100 0.070 0.000 1.029 122 Y CB 0.425 38.905 38.460 0.033 0.000 1.308 122 Y HN 0.343 nan 8.280 nan 0.000 0.461 123 P HA -0.011 nan 4.420 nan 0.000 0.220 123 P C -0.136 177.018 177.300 -0.242 0.000 1.148 123 P CA 2.846 65.924 63.100 -0.036 0.000 0.803 123 P CB -0.057 31.626 31.700 -0.029 0.000 0.782 124 T N -5.483 108.711 114.554 -0.600 0.000 0.541 124 T HA -0.079 4.283 4.350 0.021 0.000 0.774 124 T C -2.181 172.277 174.700 -0.402 0.000 0.992 124 T CA -0.107 61.527 62.100 -0.777 0.000 4.077 124 T CB -2.184 66.031 68.868 -1.088 0.000 2.303 124 T HN -0.040 nan 8.240 nan 0.000 0.398 125 P HA 0.176 nan 4.420 nan 0.000 0.222 125 P C 1.460 178.602 177.300 -0.263 0.000 1.147 125 P CA 1.472 64.437 63.100 -0.225 0.000 0.790 125 P CB -0.314 31.281 31.700 -0.174 0.000 0.780 126 G N -3.595 104.931 108.800 -0.457 0.000 2.945 126 G HA2 0.106 4.079 3.960 0.021 0.000 0.225 126 G HA3 0.106 4.079 3.960 0.021 0.000 0.225 126 G C -0.502 174.258 174.900 -0.233 0.000 1.046 126 G CA 0.113 44.977 45.100 -0.395 0.000 0.842 126 G HN 0.091 nan 8.290 nan 0.000 0.543 127 Y N 0.777 120.932 120.300 -0.240 0.000 2.376 127 Y HA 0.743 5.305 4.550 0.018 0.000 0.340 127 Y C 0.480 176.411 175.900 0.051 0.000 0.965 127 Y CA -2.272 55.728 58.100 -0.166 0.000 1.078 127 Y CB 1.125 39.279 38.460 -0.510 0.000 1.193 127 Y HN 0.108 nan 8.280 nan 0.000 0.452 128 A N 1.935 124.934 122.820 0.300 0.000 2.483 128 A HA 0.546 4.878 4.320 0.021 0.000 0.238 128 A C 0.954 178.767 177.584 0.382 0.000 1.070 128 A CA 0.948 53.136 52.037 0.252 0.000 0.770 128 A CB -0.736 18.369 19.000 0.175 0.000 1.008 128 A HN 1.714 nan 8.150 nan 0.000 0.497 129 G N -0.799 108.138 108.800 0.228 0.000 2.685 129 G HA2 0.187 4.159 3.960 0.021 0.000 0.387 129 G HA3 0.187 4.159 3.960 0.021 0.000 0.387 129 G C -0.667 174.323 174.900 0.149 0.000 1.324 129 G CA -0.411 44.766 45.100 0.127 0.000 0.878 129 G HN 1.713 nan 8.290 nan 0.000 0.527 130 V N 0.115 120.004 119.914 -0.042 0.000 2.495 130 V HA 0.785 4.918 4.120 0.021 0.000 0.298 130 V C -0.486 175.540 176.094 -0.114 0.000 1.031 130 V CA -0.331 61.986 62.300 0.029 0.000 0.871 130 V CB 1.611 33.437 31.823 0.004 0.000 0.988 130 V HN 0.721 nan 8.190 nan 0.000 0.432 131 W N 2.531 123.831 121.300 0.000 0.000 2.781 131 W HA 0.763 5.434 4.660 0.018 0.000 0.345 131 W C -0.772 175.861 176.519 0.190 0.000 1.085 131 W CA -0.816 56.563 57.345 0.057 0.000 1.198 131 W CB 1.874 31.339 29.460 0.009 0.000 1.423 131 W HN 0.241 nan 8.180 nan 0.000 0.532 132 V N 3.313 123.448 119.914 0.367 0.000 2.380 132 V HA 0.654 4.786 4.120 0.021 0.000 0.286 132 V C 0.703 176.972 176.094 0.291 0.000 1.015 132 V CA 0.045 62.513 62.300 0.281 0.000 0.834 132 V CB 0.507 32.414 31.823 0.140 0.000 1.009 132 V HN 0.992 nan 8.190 nan 0.000 0.428 133 G N 4.915 113.900 108.800 0.308 0.000 2.622 133 G HA2 -0.306 3.666 3.960 0.021 0.000 0.307 133 G HA3 -0.306 3.666 3.960 0.021 0.000 0.307 133 G C 0.759 175.868 174.900 0.349 0.000 1.226 133 G CA 0.722 45.974 45.100 0.255 0.000 0.997 133 G HN 0.983 nan 8.290 nan 0.000 0.551 134 E N 0.881 121.238 120.200 0.261 0.000 2.465 134 E HA 0.225 4.587 4.350 0.021 0.000 0.191 134 E C -0.543 176.308 176.600 0.418 0.000 1.053 134 E CA 0.486 57.050 56.400 0.272 0.000 0.869 134 E CB 0.140 29.930 29.700 0.151 0.000 0.977 134 E HN 0.426 nan 8.360 nan 0.000 0.483 135 D N 1.671 122.322 120.400 0.419 0.000 2.350 135 D HA 0.193 4.845 4.640 0.021 0.000 0.245 135 D C -1.022 175.274 176.300 -0.006 0.000 1.036 135 D CA -0.544 53.586 54.000 0.217 0.000 0.848 135 D CB 1.917 42.754 40.800 0.061 0.000 1.307 135 D HN -0.047 nan 8.370 nan 0.000 0.469 136 K N 2.076 122.095 120.400 -0.635 0.000 2.285 136 K HA 0.120 4.453 4.320 0.021 0.000 0.286 136 K C 0.708 176.949 176.600 -0.598 0.000 1.072 136 K CA -0.426 55.135 56.287 -1.212 0.000 0.913 136 K CB 0.883 32.387 32.500 -1.660 0.000 1.067 136 K HN 0.216 nan 8.250 nan 0.000 0.479 137 L N 4.866 125.847 121.223 -0.403 0.000 2.249 137 L HA 0.144 4.497 4.340 0.021 0.000 0.207 137 L C -0.056 176.721 176.870 -0.154 0.000 1.090 137 L CA 0.993 55.713 54.840 -0.200 0.000 0.802 137 L CB 0.455 42.461 42.059 -0.087 0.000 0.947 137 L HN 0.675 nan 8.230 nan 0.000 0.453 138 C N 0.666 119.850 119.300 -0.193 0.000 2.516 138 C HA 0.796 5.268 4.460 0.021 0.000 0.338 138 C C 0.271 175.218 174.990 -0.071 0.000 1.132 138 C CA -0.830 58.156 59.018 -0.054 0.000 1.310 138 C CB -0.027 27.715 27.740 0.003 0.000 1.898 138 C HN 0.539 nan 8.230 nan 0.000 0.452 139 A N 5.899 128.737 122.820 0.030 0.000 2.340 139 A HA 0.818 5.150 4.320 0.021 0.000 0.268 139 A C -0.604 177.078 177.584 0.164 0.000 1.100 139 A CA -0.185 51.893 52.037 0.068 0.000 0.803 139 A CB 0.305 19.380 19.000 0.124 0.000 1.043 139 A HN 0.882 nan 8.150 nan 0.000 0.488 140 I N 0.933 121.589 120.570 0.144 0.000 2.534 140 I HA 0.593 4.775 4.170 0.021 0.000 0.288 140 I C 0.205 176.410 176.117 0.146 0.000 1.077 140 I CA -0.300 61.104 61.300 0.174 0.000 1.051 140 I CB 2.638 40.710 38.000 0.120 0.000 1.234 140 I HN 0.766 nan 8.210 nan 0.000 0.425 141 G N 5.683 114.582 108.800 0.166 0.000 2.513 141 G HA2 0.555 4.528 3.960 0.021 0.000 0.282 141 G HA3 0.555 4.528 3.960 0.021 0.000 0.282 141 G C -1.167 173.808 174.900 0.126 0.000 1.397 141 G CA -0.476 44.694 45.100 0.116 0.000 1.291 141 G HN 0.516 nan 8.290 nan 0.000 0.596 142 V N 0.021 119.998 119.914 0.106 0.000 2.994 142 V HA 1.011 5.143 4.120 0.021 0.000 0.318 142 V C 0.191 176.275 176.094 -0.017 0.000 1.085 142 V CA -0.766 61.602 62.300 0.114 0.000 0.998 142 V CB 1.684 33.648 31.823 0.236 0.000 1.063 142 V HN 1.615 nan 8.190 nan 0.000 0.447 143 A N 1.961 124.662 122.820 -0.198 0.000 2.401 143 A HA 0.919 5.251 4.320 0.021 0.000 0.310 143 A C -0.976 176.417 177.584 -0.317 0.000 1.075 143 A CA -0.703 51.095 52.037 -0.399 0.000 0.746 143 A CB 2.046 20.475 19.000 -0.951 0.000 1.277 143 A HN 1.443 nan 8.150 nan 0.000 0.425 144 V N 1.784 121.661 119.914 -0.061 0.000 2.577 144 V HA 0.615 4.748 4.120 0.021 0.000 0.303 144 V C -0.303 175.925 176.094 0.224 0.000 1.042 144 V CA -0.598 61.774 62.300 0.119 0.000 0.872 144 V CB 1.720 33.603 31.823 0.101 0.000 0.998 144 V HN 0.961 nan 8.190 nan 0.000 0.423 145 K N 3.183 123.811 120.400 0.378 0.000 2.482 145 K HA 0.503 4.835 4.320 0.021 0.000 0.251 145 K C -0.026 176.764 176.600 0.316 0.000 0.936 145 K CA -0.440 56.040 56.287 0.321 0.000 0.791 145 K CB 1.639 34.312 32.500 0.288 0.000 1.213 145 K HN 0.739 nan 8.250 nan 0.000 0.428 146 E N 2.221 122.529 120.200 0.179 0.000 2.440 146 E HA -0.262 4.101 4.350 0.021 0.000 0.246 146 E C 0.390 177.030 176.600 0.066 0.000 1.165 146 E CA 0.776 57.239 56.400 0.105 0.000 0.726 146 E CB -1.540 28.213 29.700 0.089 0.000 1.271 146 E HN 1.155 nan 8.360 nan 0.000 0.397 147 G N -1.423 107.428 108.800 0.083 0.000 2.155 147 G HA2 -0.335 3.638 3.960 0.021 0.000 0.257 147 G HA3 -0.335 3.638 3.960 0.021 0.000 0.257 147 G C 0.198 175.111 174.900 0.023 0.000 0.983 147 G CA 0.364 45.491 45.100 0.044 0.000 0.676 147 G HN 0.395 nan 8.290 nan 0.000 0.528 148 V N 1.062 121.024 119.914 0.079 0.000 2.588 148 V HA 0.714 4.846 4.120 0.021 0.000 0.304 148 V C 0.726 176.985 176.094 0.276 0.000 1.042 148 V CA -0.290 62.037 62.300 0.046 0.000 0.877 148 V CB 1.891 33.560 31.823 -0.258 0.000 0.996 148 V HN 0.877 nan 8.190 nan 0.000 0.425 149 S N 4.442 120.220 115.700 0.130 0.000 2.603 149 S HA 0.823 5.305 4.470 0.021 0.000 0.268 149 S C -0.582 174.259 174.600 0.401 0.000 1.317 149 S CA -0.359 57.939 58.200 0.164 0.000 1.012 149 S CB 1.013 64.157 63.200 -0.094 0.000 0.926 149 S HN 0.859 nan 8.310 nan 0.000 0.539 150 F N -2.563 117.446 119.950 0.099 0.000 3.016 150 F HA 0.645 5.185 4.527 0.021 0.000 0.324 150 F C 0.301 176.119 175.800 0.029 0.000 1.196 150 F CA -1.391 56.581 58.000 -0.048 0.000 0.929 150 F CB 0.107 38.930 39.000 -0.295 0.000 1.440 150 F HN 0.714 nan 8.300 nan 0.000 0.505 151 H N -0.274 118.768 119.070 -0.046 0.000 1.452 151 H HA 0.020 4.588 4.556 0.020 0.000 0.090 151 H C 0.477 175.972 175.328 0.277 0.000 2.786 151 H CA 1.211 57.245 56.048 -0.023 0.000 1.901 151 H CB -1.618 28.142 29.762 -0.003 0.000 2.257 151 H HN 1.622 nan 8.280 nan 0.000 0.961 152 G N -0.301 108.775 108.800 0.460 0.000 2.419 152 G HA2 0.335 4.307 3.960 0.021 0.000 0.061 152 G HA3 0.335 4.307 3.960 0.021 0.000 0.061 152 G C -1.244 173.849 174.900 0.322 0.000 0.907 152 G CA 0.254 45.564 45.100 0.350 0.000 1.174 152 G HN 0.925 nan 8.290 nan 0.000 0.468 153 F N -0.316 119.728 119.950 0.156 0.000 2.620 153 F HA 0.937 5.478 4.527 0.024 0.000 0.320 153 F C -0.249 175.598 175.800 0.079 0.000 1.069 153 F CA -1.245 56.823 58.000 0.113 0.000 0.953 153 F CB 2.104 41.159 39.000 0.092 0.000 1.322 153 F HN 1.154 nan 8.300 nan 0.000 0.479 154 A N 2.966 125.997 122.820 0.353 0.000 2.651 154 A HA 0.595 4.927 4.320 0.021 0.000 0.290 154 A C -1.964 175.794 177.584 0.289 0.000 1.185 154 A CA -0.468 51.716 52.037 0.246 0.000 0.746 154 A CB 0.569 19.788 19.000 0.366 0.000 1.213 154 A HN 0.921 nan 8.150 nan 0.000 0.429 155 L N 2.403 123.816 121.223 0.316 0.000 2.281 155 L HA 0.391 4.744 4.340 0.021 0.000 0.285 155 L C -0.525 176.429 176.870 0.140 0.000 1.074 155 L CA -0.194 54.777 54.840 0.219 0.000 0.817 155 L CB 0.428 42.636 42.059 0.250 0.000 1.168 155 L HN 0.555 nan 8.230 nan 0.000 0.434 156 N N 4.456 123.219 118.700 0.104 0.000 2.416 156 N HA 0.094 4.846 4.740 0.021 0.000 0.265 156 N C 0.590 176.125 175.510 0.041 0.000 1.195 156 N CA -0.030 53.080 53.050 0.100 0.000 0.943 156 N CB 1.559 40.102 38.487 0.093 0.000 1.115 156 N HN 0.563 nan 8.380 nan 0.000 0.481 157 V N 3.277 123.215 119.914 0.041 0.000 2.695 157 V HA 0.047 4.179 4.120 0.021 0.000 0.230 157 V C 0.836 176.931 176.094 0.001 0.000 1.110 157 V CA 0.908 63.203 62.300 -0.009 0.000 1.159 157 V CB -0.124 31.697 31.823 -0.002 0.000 0.875 157 V HN 0.610 nan 8.190 nan 0.000 0.502 158 N N -0.508 118.211 118.700 0.031 0.000 2.351 158 N HA 0.181 4.934 4.740 0.021 0.000 0.254 158 N C -0.342 175.215 175.510 0.078 0.000 1.241 158 N CA -0.116 52.959 53.050 0.042 0.000 0.883 158 N CB 0.647 39.152 38.487 0.030 0.000 1.202 158 N HN 0.313 nan 8.380 nan 0.000 0.512 159 T N 0.483 115.107 114.554 0.117 0.000 2.937 159 T HA -0.100 4.262 4.350 0.021 0.000 0.316 159 T C 0.201 175.014 174.700 0.190 0.000 1.079 159 T CA 0.290 62.506 62.100 0.193 0.000 1.131 159 T CB 0.648 69.698 68.868 0.304 0.000 1.000 159 T HN 0.095 nan 8.240 nan 0.000 0.549 160 D N 2.178 122.701 120.400 0.206 0.000 2.416 160 D HA 0.093 4.746 4.640 0.021 0.000 0.240 160 D C 1.067 177.477 176.300 0.185 0.000 1.250 160 D CA -0.169 53.924 54.000 0.156 0.000 0.967 160 D CB -0.058 40.811 40.800 0.115 0.000 1.059 160 D HN 0.454 nan 8.370 nan 0.000 0.512 161 L N 2.930 124.276 121.223 0.205 0.000 2.275 161 L HA -0.111 4.241 4.340 0.021 0.000 0.215 161 L C 1.959 178.964 176.870 0.224 0.000 1.119 161 L CA 0.346 55.366 54.840 0.300 0.000 0.790 161 L CB -0.257 41.908 42.059 0.177 0.000 0.919 161 L HN 0.341 nan 8.230 nan 0.000 0.443 162 N N 0.121 118.888 118.700 0.112 0.000 2.289 162 N HA -0.182 4.570 4.740 0.021 0.000 0.184 162 N C 1.145 176.674 175.510 0.033 0.000 1.016 162 N CA 1.190 54.285 53.050 0.074 0.000 0.872 162 N CB -0.196 38.328 38.487 0.062 0.000 0.973 162 N HN 0.364 nan 8.380 nan 0.000 0.433 163 D N 0.062 120.405 120.400 -0.095 0.000 2.310 163 D HA -0.050 4.602 4.640 0.021 0.000 0.212 163 D C 1.363 177.393 176.300 -0.450 0.000 0.965 163 D CA 0.374 54.187 54.000 -0.312 0.000 0.879 163 D CB -0.237 40.084 40.800 -0.799 0.000 0.921 163 D HN 0.240 nan 8.370 nan 0.000 0.510 164 F N 0.741 120.528 119.950 -0.271 0.000 2.407 164 F HA -0.061 4.478 4.527 0.021 0.000 0.299 164 F C 2.395 178.138 175.800 -0.096 0.000 1.097 164 F CA 0.759 58.664 58.000 -0.159 0.000 1.422 164 F CB -0.342 38.615 39.000 -0.072 0.000 1.067 164 F HN -0.117 nan 8.300 nan 0.000 0.539 165 T N -0.533 114.076 114.554 0.091 0.000 2.962 165 T HA -0.113 4.250 4.350 0.021 0.000 0.270 165 T C 2.081 176.769 174.700 -0.020 0.000 1.088 165 T CA 1.392 63.515 62.100 0.038 0.000 1.127 165 T CB -0.514 68.374 68.868 0.033 0.000 0.883 165 T HN 0.273 nan 8.240 nan 0.000 0.493 166 V N 0.268 120.175 119.914 -0.010 0.000 3.573 166 V HA 0.351 4.483 4.120 0.021 0.000 0.270 166 V C 0.798 176.876 176.094 -0.026 0.000 1.221 166 V CA -0.248 62.029 62.300 -0.038 0.000 1.163 166 V CB -1.345 30.528 31.823 0.083 0.000 0.847 166 V HN 0.595 nan 8.190 nan 0.000 0.468 167 I N -1.871 118.670 120.570 -0.048 0.000 2.693 167 I HA 0.779 4.961 4.170 0.021 0.000 0.303 167 I C -0.716 175.368 176.117 -0.054 0.000 1.025 167 I CA -1.130 60.122 61.300 -0.079 0.000 1.086 167 I CB 2.343 40.278 38.000 -0.108 0.000 1.268 167 I HN -0.204 nan 8.210 nan 0.000 0.440 168 V N 4.534 124.404 119.914 -0.074 0.000 2.383 168 V HA 0.357 4.489 4.120 0.021 0.000 0.264 168 V C -2.268 173.797 176.094 -0.049 0.000 1.001 168 V CA -1.281 60.981 62.300 -0.063 0.000 0.828 168 V CB 0.530 32.303 31.823 -0.084 0.000 1.069 168 V HN 0.679 nan 8.190 nan 0.000 0.451 169 P HA 0.153 nan 4.420 nan 0.000 0.270 169 P C -0.179 177.109 177.300 -0.020 0.000 1.223 169 P CA 0.011 63.100 63.100 -0.019 0.000 0.785 169 P CB 1.246 32.949 31.700 0.005 0.000 0.923 170 C N 1.241 120.532 119.300 -0.014 0.000 2.399 170 C HA 0.867 5.339 4.460 0.021 0.000 0.348 170 C C 0.723 175.710 174.990 -0.005 0.000 1.183 170 C CA 1.305 60.316 59.018 -0.012 0.000 2.023 170 C CB 0.034 27.771 27.740 -0.005 0.000 2.361 170 C HN 0.999 nan 8.230 nan 0.000 0.521 171 G N 2.894 111.689 108.800 -0.009 0.000 2.582 171 G HA2 -0.057 3.915 3.960 0.021 0.000 0.222 171 G HA3 -0.057 3.915 3.960 0.021 0.000 0.222 171 G C -1.135 173.752 174.900 -0.021 0.000 1.311 171 G CA -0.430 44.669 45.100 -0.002 0.000 0.915 171 G HN 1.020 nan 8.290 nan 0.000 0.528 172 L N 1.113 122.336 121.223 -0.000 0.000 2.360 172 L HA 0.571 4.923 4.340 0.021 0.000 0.276 172 L C 0.854 177.594 176.870 -0.216 0.000 1.121 172 L CA 0.261 55.094 54.840 -0.012 0.000 0.845 172 L CB 0.664 42.801 42.059 0.130 0.000 1.143 172 L HN 0.906 nan 8.230 nan 0.000 0.452 173 K N 1.423 121.457 120.400 -0.610 0.000 2.578 173 K HA 0.641 4.973 4.320 0.021 0.000 0.287 173 K C -0.176 175.605 176.600 -1.364 0.000 1.010 173 K CA -0.885 54.706 56.287 -1.161 0.000 0.889 173 K CB 1.012 33.328 32.500 -0.306 0.000 1.514 173 K HN 0.385 nan 8.250 nan 0.000 0.424 174 G N 0.837 108.776 108.800 -1.436 0.000 2.468 174 G HA2 0.132 4.104 3.960 0.021 0.000 0.264 174 G HA3 0.132 4.104 3.960 0.021 0.000 0.264 174 G C -0.043 174.808 174.900 -0.082 0.000 1.460 174 G CA -0.395 44.381 45.100 -0.540 0.000 1.060 174 G HN 0.624 nan 8.290 nan 0.000 0.543 175 K N -0.943 119.504 120.400 0.079 0.000 2.287 175 K HA 0.282 4.615 4.320 0.021 0.000 0.199 175 K C 1.148 177.783 176.600 0.059 0.000 1.061 175 K CA 0.633 56.949 56.287 0.048 0.000 0.976 175 K CB 0.622 33.145 32.500 0.039 0.000 0.898 175 K HN 0.484 nan 8.250 nan 0.000 0.492 176 G N 0.463 109.321 108.800 0.098 0.000 3.058 176 G HA2 0.527 4.499 3.960 0.021 0.000 0.282 176 G HA3 0.527 4.499 3.960 0.021 0.000 0.282 176 G C -1.376 173.454 174.900 -0.116 0.000 1.248 176 G CA -0.408 44.691 45.100 -0.002 0.000 0.822 176 G HN -0.019 nan 8.290 nan 0.000 0.579 177 V N -3.219 116.574 119.914 -0.201 0.000 3.040 177 V HA 0.944 5.076 4.120 0.021 0.000 0.312 177 V C -0.420 175.546 176.094 -0.213 0.000 1.115 177 V CA -0.360 61.716 62.300 -0.374 0.000 0.998 177 V CB 1.335 32.720 31.823 -0.729 0.000 1.042 177 V HN 1.119 nan 8.190 nan 0.000 0.433 178 T N 0.862 115.292 114.554 -0.207 0.000 2.787 178 T HA 0.834 5.196 4.350 0.021 0.000 0.297 178 T C -0.733 173.924 174.700 -0.072 0.000 1.221 178 T CA 0.331 62.375 62.100 -0.093 0.000 1.006 178 T CB 1.905 70.744 68.868 -0.049 0.000 1.328 178 T HN 1.973 nan 8.240 nan 0.000 0.509 179 S N 0.795 116.476 115.700 -0.030 0.000 2.651 179 S HA 0.553 5.035 4.470 0.021 0.000 0.279 179 S C 1.059 175.632 174.600 -0.045 0.000 1.148 179 S CA -0.971 57.218 58.200 -0.019 0.000 0.837 179 S CB 0.881 64.094 63.200 0.023 0.000 1.138 179 S HN 0.630 nan 8.310 nan 0.000 0.478 180 L N 0.801 121.973 121.223 -0.085 0.000 2.046 180 L HA -0.077 4.275 4.340 0.021 0.000 0.208 180 L C 2.883 179.690 176.870 -0.106 0.000 1.077 180 L CA 1.959 56.702 54.840 -0.161 0.000 0.747 180 L CB -0.588 41.267 42.059 -0.340 0.000 0.896 180 L HN 0.946 nan 8.230 nan 0.000 0.432 181 E N 0.837 120.998 120.200 -0.064 0.000 2.070 181 E HA -0.314 4.048 4.350 0.021 0.000 0.197 181 E C 2.260 178.855 176.600 -0.008 0.000 1.004 181 E CA 1.724 58.109 56.400 -0.025 0.000 0.805 181 E CB 0.028 29.728 29.700 -0.001 0.000 0.744 181 E HN 0.316 nan 8.360 nan 0.000 0.451 182 K N 0.227 120.625 120.400 -0.003 0.000 2.057 182 K HA -0.136 4.197 4.320 0.021 0.000 0.207 182 K C 2.307 178.909 176.600 0.004 0.000 1.049 182 K CA 1.143 57.433 56.287 0.006 0.000 0.931 182 K CB -0.068 32.438 32.500 0.010 0.000 0.714 182 K HN 0.183 nan 8.250 nan 0.000 0.440 183 L N 0.643 121.863 121.223 -0.005 0.000 2.109 183 L HA -0.122 4.231 4.340 0.021 0.000 0.207 183 L C 2.046 178.922 176.870 0.010 0.000 1.086 183 L CA 0.835 55.677 54.840 0.004 0.000 0.760 183 L CB -0.116 41.942 42.059 -0.000 0.000 0.910 183 L HN 0.197 nan 8.230 nan 0.000 0.437 184 L N -1.024 120.200 121.223 0.001 0.000 2.554 184 L HA 0.250 4.603 4.340 0.021 0.000 0.225 184 L C 1.373 178.255 176.870 0.020 0.000 1.104 184 L CA 0.461 55.312 54.840 0.017 0.000 0.866 184 L CB -0.147 41.922 42.059 0.017 0.000 1.047 184 L HN 0.407 nan 8.230 nan 0.000 0.468 185 G N 1.933 110.741 108.800 0.014 0.000 2.147 185 G HA2 -0.279 3.694 3.960 0.021 0.000 0.244 185 G HA3 -0.279 3.694 3.960 0.021 0.000 0.244 185 G C 0.174 175.085 174.900 0.018 0.000 1.005 185 G CA 0.490 45.600 45.100 0.017 0.000 0.713 185 G HN 0.578 nan 8.290 nan 0.000 0.515 186 R N -2.031 118.479 120.500 0.015 0.000 2.739 186 R HA 0.553 4.905 4.340 0.021 0.000 0.266 186 R C -0.556 175.751 176.300 0.012 0.000 1.044 186 R CA -1.243 54.868 56.100 0.018 0.000 0.885 186 R CB 0.827 31.143 30.300 0.026 0.000 1.260 186 R HN 0.083 nan 8.270 nan 0.000 0.477 187 K N 1.174 121.584 120.400 0.016 0.000 2.355 187 K HA 0.260 4.593 4.320 0.021 0.000 0.270 187 K C -0.437 176.172 176.600 0.016 0.000 1.003 187 K CA -0.354 55.941 56.287 0.013 0.000 0.957 187 K CB 1.220 33.731 32.500 0.018 0.000 0.939 187 K HN 0.275 nan 8.250 nan 0.000 0.482 188 V N 4.628 124.545 119.914 0.004 0.000 2.459 188 V HA 0.212 4.345 4.120 0.021 0.000 0.295 188 V C -2.243 173.875 176.094 0.039 0.000 1.029 188 V CA -2.271 60.042 62.300 0.021 0.000 0.874 188 V CB 1.496 33.278 31.823 -0.068 0.000 0.985 188 V HN 0.672 nan 8.190 nan 0.000 0.438 189 P HA 0.134 nan 4.420 nan 0.000 0.267 189 P C 0.629 177.963 177.300 0.058 0.000 1.205 189 P CA -0.274 62.858 63.100 0.054 0.000 0.765 189 P CB 0.581 32.316 31.700 0.058 0.000 0.828 190 M N 3.721 123.344 119.600 0.038 0.000 2.144 190 M HA -0.216 4.277 4.480 0.021 0.000 0.260 190 M C 1.757 178.083 176.300 0.044 0.000 1.067 190 M CA 1.864 57.185 55.300 0.035 0.000 1.095 190 M CB -0.941 31.668 32.600 0.014 0.000 1.365 190 M HN 0.480 nan 8.290 nan 0.000 0.406 191 E N -0.583 119.640 120.200 0.039 0.000 2.110 191 E HA -0.270 4.093 4.350 0.021 0.000 0.193 191 E C 1.966 178.602 176.600 0.060 0.000 0.988 191 E CA 1.583 58.006 56.400 0.038 0.000 0.804 191 E CB -0.224 29.492 29.700 0.027 0.000 0.745 191 E HN 0.767 nan 8.360 nan 0.000 0.458 192 E N -0.173 120.075 120.200 0.080 0.000 2.047 192 E HA -0.180 4.182 4.350 0.021 0.000 0.191 192 E C 1.995 178.688 176.600 0.156 0.000 0.987 192 E CA 0.901 57.366 56.400 0.109 0.000 0.799 192 E CB -0.158 29.621 29.700 0.132 0.000 0.752 192 E HN 0.323 nan 8.360 nan 0.000 0.449 193 A N 1.480 124.405 122.820 0.175 0.000 1.908 193 A HA -0.243 4.089 4.320 0.021 0.000 0.218 193 A C 2.049 179.731 177.584 0.164 0.000 1.181 193 A CA 1.863 54.020 52.037 0.199 0.000 0.627 193 A CB -0.436 18.643 19.000 0.131 0.000 0.818 193 A HN 0.171 nan 8.150 nan 0.000 0.445 194 K N -0.430 120.040 120.400 0.115 0.000 2.032 194 K HA -0.111 4.222 4.320 0.021 0.000 0.209 194 K C 2.352 179.020 176.600 0.114 0.000 1.048 194 K CA 1.249 57.596 56.287 0.100 0.000 0.927 194 K CB -0.387 32.144 32.500 0.052 0.000 0.712 194 K HN 0.450 nan 8.250 nan 0.000 0.441 195 A N 1.725 124.604 122.820 0.098 0.000 1.908 195 A HA -0.200 4.132 4.320 0.021 0.000 0.218 195 A C 2.050 179.706 177.584 0.120 0.000 1.181 195 A CA 1.455 53.548 52.037 0.092 0.000 0.627 195 A CB -0.409 18.632 19.000 0.067 0.000 0.818 195 A HN 0.224 nan 8.150 nan 0.000 0.445 196 R N -0.832 119.747 120.500 0.132 0.000 2.115 196 R HA -0.023 4.330 4.340 0.021 0.000 0.226 196 R C 2.038 178.450 176.300 0.186 0.000 1.100 196 R CA 1.230 57.410 56.100 0.134 0.000 0.980 196 R CB -0.570 29.807 30.300 0.128 0.000 0.875 196 R HN 0.412 nan 8.270 nan 0.000 0.445 197 V N 0.852 120.899 119.914 0.222 0.000 2.295 197 V HA -0.218 3.915 4.120 0.021 0.000 0.246 197 V C 2.464 178.790 176.094 0.386 0.000 1.049 197 V CA 1.583 64.063 62.300 0.300 0.000 1.024 197 V CB -0.332 31.674 31.823 0.304 0.000 0.648 197 V HN 0.078 nan 8.190 nan 0.000 0.447 198 V N 0.394 120.485 119.914 0.296 0.000 2.282 198 V HA -0.322 3.811 4.120 0.021 0.000 0.249 198 V C 2.726 179.066 176.094 0.411 0.000 1.057 198 V CA 2.264 64.780 62.300 0.360 0.000 1.032 198 V CB -1.263 30.688 31.823 0.212 0.000 0.645 198 V HN 0.577 nan 8.190 nan 0.000 0.447 199 A N -0.127 122.855 122.820 0.270 0.000 1.908 199 A HA -0.159 4.174 4.320 0.021 0.000 0.218 199 A C 2.430 180.155 177.584 0.235 0.000 1.181 199 A CA 2.349 54.519 52.037 0.221 0.000 0.627 199 A CB -0.861 18.221 19.000 0.136 0.000 0.818 199 A HN 0.606 nan 8.150 nan 0.000 0.445 200 A N -1.268 121.692 122.820 0.232 0.000 1.877 200 A HA -0.022 4.310 4.320 0.021 0.000 0.216 200 A C 2.015 179.710 177.584 0.184 0.000 1.186 200 A CA 1.482 53.618 52.037 0.164 0.000 0.620 200 A CB -0.799 18.269 19.000 0.113 0.000 0.822 200 A HN 0.479 nan 8.150 nan 0.000 0.443 201 F N 0.238 120.293 119.950 0.174 0.000 2.126 201 F HA -0.184 4.353 4.527 0.017 0.000 0.299 201 F C 2.820 178.725 175.800 0.174 0.000 1.096 201 F CA 1.212 59.327 58.000 0.192 0.000 1.255 201 F CB -0.276 38.753 39.000 0.049 0.000 0.997 201 F HN 0.279 nan 8.300 nan 0.000 0.479 202 A N -0.337 122.749 122.820 0.443 0.000 1.908 202 A HA -0.279 4.054 4.320 0.021 0.000 0.218 202 A C 2.001 179.741 177.584 0.260 0.000 1.181 202 A CA 2.085 54.380 52.037 0.430 0.000 0.627 202 A CB -0.793 18.485 19.000 0.464 0.000 0.818 202 A HN 0.384 nan 8.150 nan 0.000 0.445 203 E N -0.175 120.140 120.200 0.191 0.000 2.028 203 E HA -0.110 4.253 4.350 0.021 0.000 0.191 203 E C 1.849 178.481 176.600 0.053 0.000 0.988 203 E CA 1.679 58.141 56.400 0.104 0.000 0.799 203 E CB -0.435 29.306 29.700 0.069 0.000 0.755 203 E HN 0.218 nan 8.360 nan 0.000 0.447 204 V N -0.000 119.920 119.914 0.010 0.000 2.343 204 V HA -0.196 3.937 4.120 0.021 0.000 0.247 204 V C 1.993 177.973 176.094 -0.191 0.000 1.051 204 V CA 1.883 64.095 62.300 -0.147 0.000 1.036 204 V CB -0.541 31.095 31.823 -0.313 0.000 0.654 204 V HN 0.267 nan 8.190 nan 0.000 0.451 205 F N 0.397 120.326 119.950 -0.034 0.000 2.664 205 F HA 0.364 4.902 4.527 0.018 0.000 0.296 205 F C 1.821 177.631 175.800 0.017 0.000 1.125 205 F CA 0.785 58.789 58.000 0.006 0.000 1.444 205 F CB -0.393 38.620 39.000 0.021 0.000 1.114 205 F HN 0.282 nan 8.300 nan 0.000 0.576 206 G N 1.792 110.698 108.800 0.178 0.000 2.298 206 G HA2 -0.270 3.702 3.960 0.021 0.000 0.287 206 G HA3 -0.270 3.702 3.960 0.021 0.000 0.287 206 G C -0.411 174.585 174.900 0.161 0.000 1.075 206 G CA -0.023 45.158 45.100 0.135 0.000 0.960 206 G HN 0.297 nan 8.290 nan 0.000 0.502 207 L N -0.830 120.526 121.223 0.222 0.000 2.370 207 L HA 0.677 5.029 4.340 0.021 0.000 0.266 207 L C 0.838 177.925 176.870 0.361 0.000 1.002 207 L CA -1.465 53.533 54.840 0.262 0.000 0.818 207 L CB 1.949 44.170 42.059 0.269 0.000 1.325 207 L HN 0.414 nan 8.230 nan 0.000 0.418 208 R N 1.918 122.568 120.500 0.249 0.000 2.308 208 R HA 0.487 4.840 4.340 0.021 0.000 0.305 208 R C -2.723 173.606 176.300 0.047 0.000 1.053 208 R CA -1.505 54.694 56.100 0.165 0.000 0.957 208 R CB 0.947 31.293 30.300 0.076 0.000 1.022 208 R HN 0.195 nan 8.270 nan 0.000 0.461 209 P HA 0.068 nan 4.420 nan 0.000 0.285 209 P C -0.314 176.788 177.300 -0.330 0.000 1.259 209 P CA -0.451 62.295 63.100 -0.590 0.000 0.794 209 P CB 1.549 32.955 31.700 -0.490 0.000 0.940 210 V N 0.000 119.698 119.914 -0.360 0.000 2.409 210 V HA 0.000 4.132 4.120 0.021 0.000 0.244 210 V CA 0.000 62.182 62.300 -0.197 0.000 1.235 210 V CB 0.000 31.746 31.823 -0.128 0.000 1.184 210 V HN 0.000 nan 8.190 nan 0.000 0.556