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 3cws_1_D DATA FIRST_RESID 1 DATA SEQUENCE MYTLNWQPPY DWSWMLGFLA ARAVSSVETV ADSYYARSLA VGEYRGVVTA DATA SEQUENCE IPDIARHTLH INLSAGLEPV AAECLAKMSR LFDLQCNPQI VNGALGRLGA DATA SEQUENCE ARPGLRLPGC VDAFEQGVRA ILGQLVSVAM AAKLTARVAQ LYGERLDDFP DATA SEQUENCE EYICFPTPQR LAAADPQALK ALGMPLKRAE ALIHLANAAL EGTLPMTIPG DATA SEQUENCE DVEQAMKTLQ TFPGIGRWTA NYFALRGWQA KDVFLPDDYL IKQRFPGMTP DATA SEQUENCE AQIRRYAERW KPWRSYALLH IWYTEGWQPD E 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 0.000 176.152 176.300 -0.246 0.000 1.140 1 M CA 0.000 55.168 55.300 -0.220 0.000 0.988 1 M CB 0.000 32.462 32.600 -0.230 0.000 1.302 2 Y N 1.004 121.302 120.300 -0.004 0.000 2.298 2 Y HA 0.714 5.264 4.550 0.001 0.000 0.329 2 Y C 1.083 177.021 175.900 0.064 0.000 1.293 2 Y CA 0.416 58.530 58.100 0.022 0.000 1.388 2 Y CB 1.054 39.536 38.460 0.038 0.000 1.309 2 Y HN 0.482 nan 8.280 nan 0.000 0.544 3 T N 3.093 117.803 114.554 0.260 0.000 2.921 3 T HA 0.680 5.031 4.350 0.001 0.000 0.297 3 T C -1.489 173.316 174.700 0.174 0.000 1.013 3 T CA -0.659 61.582 62.100 0.235 0.000 0.990 3 T CB 0.230 69.222 68.868 0.207 0.000 1.023 3 T HN 0.509 nan 8.240 nan 0.000 0.447 4 L N 4.548 125.866 121.223 0.157 0.000 2.381 4 L HA 0.578 4.919 4.340 0.001 0.000 0.268 4 L C 0.362 177.303 176.870 0.120 0.000 0.997 4 L CA -1.061 53.860 54.840 0.136 0.000 0.818 4 L CB 2.285 44.441 42.059 0.161 0.000 1.310 4 L HN 0.654 nan 8.230 nan 0.000 0.416 5 N N 0.969 119.729 118.700 0.099 0.000 2.463 5 N HA 0.554 5.295 4.740 0.001 0.000 0.270 5 N C -1.431 174.206 175.510 0.211 0.000 1.205 5 N CA -0.450 52.636 53.050 0.060 0.000 0.974 5 N CB 1.332 39.831 38.487 0.020 0.000 1.197 5 N HN 0.508 nan 8.380 nan 0.000 0.504 6 W N 0.498 121.851 121.300 0.089 0.000 3.137 6 W HA 0.359 5.019 4.660 0.001 0.000 0.324 6 W C -1.673 174.887 176.519 0.068 0.000 1.253 6 W CA -1.033 56.373 57.345 0.102 0.000 1.183 6 W CB 0.335 29.885 29.460 0.151 0.000 1.424 6 W HN 0.364 nan 8.180 nan 0.000 0.566 7 Q N 3.163 123.246 119.800 0.472 0.000 2.293 7 Q HA 0.689 5.029 4.340 0.001 0.000 0.261 7 Q C -2.651 173.556 176.000 0.346 0.000 0.960 7 Q CA -1.864 54.084 55.803 0.241 0.000 0.882 7 Q CB 2.250 31.052 28.738 0.107 0.000 1.275 7 Q HN 0.224 nan 8.270 nan 0.000 0.445 8 P HA 0.189 nan 4.420 nan 0.000 0.271 8 P C -2.540 174.763 177.300 0.004 0.000 1.218 8 P CA -0.900 62.230 63.100 0.051 0.000 0.780 8 P CB 0.357 31.917 31.700 -0.233 0.000 0.901 9 P HA 0.247 nan 4.420 nan 0.000 0.281 9 P C -1.678 175.601 177.300 -0.035 0.000 1.264 9 P CA -0.313 62.798 63.100 0.019 0.000 0.824 9 P CB 0.851 32.539 31.700 -0.020 0.000 1.092 10 Y N 0.411 120.610 120.300 -0.168 0.000 2.322 10 Y HA 0.218 4.769 4.550 0.001 0.000 0.324 10 Y C -0.469 175.153 175.900 -0.465 0.000 1.027 10 Y CA -0.950 56.839 58.100 -0.519 0.000 1.179 10 Y CB 0.985 38.788 38.460 -1.094 0.000 1.136 10 Y HN 0.250 nan 8.280 nan 0.000 0.449 11 D N 5.232 125.439 120.400 -0.322 0.000 2.508 11 D HA -0.017 4.623 4.640 0.001 0.000 0.224 11 D C 0.460 176.767 176.300 0.012 0.000 1.171 11 D CA 0.198 54.142 54.000 -0.094 0.000 1.006 11 D CB 0.065 40.780 40.800 -0.142 0.000 1.073 11 D HN 0.770 nan 8.370 nan 0.000 0.513 12 W N 1.496 122.930 121.300 0.222 0.000 2.363 12 W HA -0.181 4.480 4.660 0.001 0.000 0.296 12 W C 2.752 179.351 176.519 0.133 0.000 1.212 12 W CA 0.635 58.066 57.345 0.145 0.000 1.260 12 W CB -0.287 29.134 29.460 -0.065 0.000 1.131 12 W HN 0.284 nan 8.180 nan 0.000 0.530 13 S N -0.576 115.316 115.700 0.320 0.000 2.359 13 S HA -0.291 4.179 4.470 0.001 0.000 0.224 13 S C 1.528 176.247 174.600 0.198 0.000 1.035 13 S CA 1.783 60.121 58.200 0.229 0.000 1.018 13 S CB -0.755 62.561 63.200 0.193 0.000 0.876 13 S HN 0.446 nan 8.310 nan 0.000 0.448 14 W N 1.131 122.449 121.300 0.029 0.000 2.358 14 W HA -0.117 4.543 4.660 0.001 0.000 0.303 14 W C 2.217 178.714 176.519 -0.037 0.000 1.208 14 W CA 1.834 59.162 57.345 -0.028 0.000 1.274 14 W CB -0.451 28.934 29.460 -0.124 0.000 1.138 14 W HN 0.379 nan 8.180 nan 0.000 0.515 15 M N 0.443 120.153 119.600 0.182 0.000 2.067 15 M HA -0.163 4.317 4.480 0.001 0.000 0.260 15 M C 2.021 178.340 176.300 0.031 0.000 1.069 15 M CA 2.042 57.371 55.300 0.048 0.000 1.117 15 M CB -1.061 31.637 32.600 0.163 0.000 1.334 15 M HN 0.100 nan 8.290 nan 0.000 0.407 16 L N -0.685 120.642 121.223 0.172 0.000 2.131 16 L HA -0.111 4.229 4.340 0.001 0.000 0.210 16 L C 2.457 179.364 176.870 0.062 0.000 1.092 16 L CA 1.195 56.145 54.840 0.184 0.000 0.759 16 L CB -1.558 40.630 42.059 0.216 0.000 0.903 16 L HN 0.582 nan 8.230 nan 0.000 0.435 17 G N -0.329 108.454 108.800 -0.030 0.000 2.402 17 G HA2 -0.317 3.643 3.960 0.001 0.000 0.216 17 G HA3 -0.317 3.643 3.960 0.001 0.000 0.216 17 G C 1.475 176.282 174.900 -0.155 0.000 1.162 17 G CA 0.460 45.506 45.100 -0.089 0.000 0.777 17 G HN 0.311 nan 8.290 nan 0.000 0.539 18 F N 1.162 120.814 119.950 -0.497 0.000 2.186 18 F HA 0.091 4.618 4.527 0.001 0.000 0.299 18 F C 2.319 177.969 175.800 -0.250 0.000 1.090 18 F CA 1.077 58.764 58.000 -0.521 0.000 1.307 18 F CB -0.062 38.353 39.000 -0.975 0.000 1.019 18 F HN 0.040 nan 8.300 nan 0.000 0.489 19 L N -0.422 120.859 121.223 0.097 0.000 2.131 19 L HA -0.045 4.295 4.340 0.001 0.000 0.206 19 L C 2.779 179.683 176.870 0.057 0.000 1.087 19 L CA 0.838 55.743 54.840 0.109 0.000 0.767 19 L CB -1.186 40.962 42.059 0.147 0.000 0.917 19 L HN 0.194 nan 8.230 nan 0.000 0.441 20 A N 0.506 123.347 122.820 0.035 0.000 1.908 20 A HA -0.193 4.127 4.320 0.001 0.000 0.218 20 A C 2.503 180.062 177.584 -0.042 0.000 1.181 20 A CA 1.841 53.886 52.037 0.013 0.000 0.627 20 A CB -0.664 18.337 19.000 0.002 0.000 0.818 20 A HN 0.385 nan 8.150 nan 0.000 0.445 21 A N -0.681 122.074 122.820 -0.108 0.000 2.067 21 A HA -0.061 4.259 4.320 0.001 0.000 0.219 21 A C 2.071 179.570 177.584 -0.142 0.000 1.158 21 A CA 1.302 53.256 52.037 -0.137 0.000 0.661 21 A CB -0.266 18.617 19.000 -0.195 0.000 0.801 21 A HN 0.553 nan 8.150 nan 0.000 0.452 22 R N -0.643 119.765 120.500 -0.153 0.000 2.397 22 R HA 0.376 4.716 4.340 0.001 0.000 0.241 22 R C 0.524 176.817 176.300 -0.012 0.000 0.914 22 R CA 0.300 56.335 56.100 -0.108 0.000 1.071 22 R CB 0.173 30.369 30.300 -0.174 0.000 1.116 22 R HN 0.369 nan 8.270 nan 0.000 0.524 23 A N 1.364 124.191 122.820 0.012 0.000 2.540 23 A HA 0.177 4.498 4.320 0.001 0.000 0.239 23 A C 0.262 177.877 177.584 0.052 0.000 1.061 23 A CA 0.098 52.170 52.037 0.058 0.000 0.758 23 A CB 0.369 19.398 19.000 0.048 0.000 0.991 23 A HN 0.039 nan 8.150 nan 0.000 0.502 24 V N 3.488 123.453 119.914 0.085 0.000 2.350 24 V HA 0.254 4.375 4.120 0.001 0.000 0.276 24 V C 0.922 177.063 176.094 0.078 0.000 1.028 24 V CA -0.303 62.052 62.300 0.092 0.000 0.860 24 V CB 1.164 33.079 31.823 0.154 0.000 0.990 24 V HN 1.028 nan 8.190 nan 0.000 0.453 25 S N 4.149 119.877 115.700 0.047 0.000 2.593 25 S HA 0.097 4.568 4.470 0.001 0.000 0.300 25 S C 1.252 175.873 174.600 0.035 0.000 1.267 25 S CA 0.974 59.189 58.200 0.025 0.000 1.065 25 S CB -0.016 63.189 63.200 0.007 0.000 0.807 25 S HN 1.181 nan 8.310 nan 0.000 0.499 26 S N 1.728 117.434 115.700 0.010 0.000 2.105 26 S HA -0.175 4.296 4.470 0.001 0.000 0.242 26 S C 0.967 175.661 174.600 0.157 0.000 1.128 26 S CA 1.147 59.353 58.200 0.011 0.000 1.482 26 S CB -1.530 61.685 63.200 0.025 0.000 1.865 26 S HN 0.651 nan 8.310 nan 0.000 0.577 27 V N 1.023 121.046 119.914 0.181 0.000 2.581 27 V HA 0.182 4.302 4.120 0.001 0.000 0.240 27 V C 0.747 176.980 176.094 0.232 0.000 1.054 27 V CA 1.238 63.684 62.300 0.244 0.000 1.076 27 V CB -0.012 31.952 31.823 0.235 0.000 0.748 27 V HN 0.501 nan 8.190 nan 0.000 0.474 28 E N -0.406 119.882 120.200 0.146 0.000 2.256 28 E HA 0.565 4.915 4.350 0.001 0.000 0.267 28 E C -1.137 175.463 176.600 0.001 0.000 0.892 28 E CA -0.370 56.038 56.400 0.014 0.000 0.775 28 E CB 2.074 31.781 29.700 0.013 0.000 1.207 28 E HN 0.059 nan 8.360 nan 0.000 0.420 29 T N 1.485 115.973 114.554 -0.110 0.000 2.864 29 T HA 0.321 4.672 4.350 0.001 0.000 0.299 29 T C -0.867 173.684 174.700 -0.247 0.000 1.011 29 T CA -0.567 61.482 62.100 -0.084 0.000 0.975 29 T CB 0.774 69.683 68.868 0.070 0.000 0.962 29 T HN 0.165 nan 8.240 nan 0.000 0.448 30 V N 2.829 122.647 119.914 -0.160 0.000 2.384 30 V HA 0.880 5.000 4.120 0.001 0.000 0.287 30 V C 0.332 176.313 176.094 -0.187 0.000 1.020 30 V CA -0.714 61.506 62.300 -0.134 0.000 0.850 30 V CB 1.033 32.895 31.823 0.065 0.000 0.987 30 V HN 1.021 nan 8.190 nan 0.000 0.436 31 A N 3.347 125.959 122.820 -0.346 0.000 2.468 31 A HA 0.797 5.117 4.320 0.001 0.000 0.270 31 A C 0.309 177.824 177.584 -0.115 0.000 1.217 31 A CA -0.138 51.747 52.037 -0.254 0.000 0.908 31 A CB 1.050 19.802 19.000 -0.412 0.000 1.423 31 A HN 0.821 nan 8.150 nan 0.000 0.459 32 D N -1.320 119.066 120.400 -0.022 0.000 2.369 32 D HA 0.061 4.702 4.640 0.001 0.000 0.211 32 D C 1.023 177.357 176.300 0.056 0.000 1.077 32 D CA 0.940 54.963 54.000 0.038 0.000 0.842 32 D CB 0.184 41.018 40.800 0.057 0.000 0.947 32 D HN 0.332 nan 8.370 nan 0.000 0.509 33 S N -1.273 114.472 115.700 0.076 0.000 2.578 33 S HA 0.251 4.721 4.470 0.001 0.000 0.228 33 S C 0.054 174.751 174.600 0.162 0.000 1.022 33 S CA -0.543 57.719 58.200 0.104 0.000 0.967 33 S CB -0.414 62.875 63.200 0.148 0.000 0.914 33 S HN 0.462 nan 8.310 nan 0.000 0.515 34 Y N -1.489 118.813 120.300 0.003 0.000 2.702 34 Y HA 0.718 5.269 4.550 0.001 0.000 0.336 34 Y C -1.832 174.156 175.900 0.146 0.000 1.203 34 Y CA -2.257 55.856 58.100 0.021 0.000 1.072 34 Y CB 0.402 38.869 38.460 0.011 0.000 1.327 34 Y HN 0.065 nan 8.280 nan 0.000 0.456 35 Y N 1.967 122.315 120.300 0.080 0.000 2.425 35 Y HA 0.915 5.466 4.550 0.001 0.000 0.344 35 Y C -1.229 174.806 175.900 0.225 0.000 0.969 35 Y CA -0.638 57.516 58.100 0.090 0.000 1.052 35 Y CB 1.844 40.488 38.460 0.307 0.000 1.215 35 Y HN 1.134 nan 8.280 nan 0.000 0.451 36 A N 6.010 128.566 122.820 -0.440 0.000 2.539 36 A HA 0.981 5.302 4.320 0.001 0.000 0.296 36 A C -1.466 175.835 177.584 -0.471 0.000 1.073 36 A CA -0.904 50.995 52.037 -0.230 0.000 0.700 36 A CB 1.961 21.010 19.000 0.081 0.000 1.296 36 A HN 0.975 nan 8.150 nan 0.000 0.405 37 R N -0.585 119.704 120.500 -0.352 0.000 2.765 37 R HA 0.606 4.946 4.340 0.001 0.000 0.277 37 R C -0.545 175.560 176.300 -0.324 0.000 1.028 37 R CA -0.117 55.816 56.100 -0.280 0.000 0.860 37 R CB 0.524 30.765 30.300 -0.099 0.000 1.270 37 R HN 1.117 nan 8.270 nan 0.000 0.484 38 S N 0.870 116.453 115.700 -0.194 0.000 2.600 38 S HA 0.593 5.064 4.470 0.001 0.000 0.265 38 S C -0.187 174.416 174.600 0.005 0.000 1.325 38 S CA -0.559 57.578 58.200 -0.106 0.000 1.002 38 S CB 0.967 64.214 63.200 0.078 0.000 0.921 38 S HN 0.538 nan 8.310 nan 0.000 0.554 39 L N 0.417 121.662 121.223 0.037 0.000 2.549 39 L HA 0.716 5.056 4.340 0.001 0.000 0.259 39 L C -1.079 175.855 176.870 0.106 0.000 0.934 39 L CA -0.374 54.512 54.840 0.076 0.000 0.865 39 L CB 1.569 43.660 42.059 0.054 0.000 1.352 39 L HN 1.129 nan 8.230 nan 0.000 0.410 40 A N 4.156 127.053 122.820 0.128 0.000 2.343 40 A HA 0.831 5.151 4.320 0.001 0.000 0.308 40 A C -1.584 176.082 177.584 0.137 0.000 1.092 40 A CA -0.515 51.606 52.037 0.141 0.000 0.751 40 A CB 1.665 20.755 19.000 0.150 0.000 1.203 40 A HN 0.486 nan 8.150 nan 0.000 0.452 41 V N 3.298 123.305 119.914 0.156 0.000 2.376 41 V HA 0.638 4.758 4.120 0.001 0.000 0.287 41 V C 1.133 177.340 176.094 0.189 0.000 1.015 41 V CA 0.635 63.025 62.300 0.149 0.000 0.834 41 V CB 0.169 32.067 31.823 0.125 0.000 1.001 41 V HN 2.060 nan 8.190 nan 0.000 0.428 42 G N 4.817 113.699 108.800 0.137 0.000 2.675 42 G HA2 -0.320 3.640 3.960 0.001 0.000 0.312 42 G HA3 -0.320 3.640 3.960 0.001 0.000 0.312 42 G C 0.441 175.396 174.900 0.093 0.000 1.186 42 G CA 0.875 46.044 45.100 0.115 0.000 0.965 42 G HN 1.131 nan 8.290 nan 0.000 0.548 43 E N -0.817 119.422 120.200 0.065 0.000 3.918 43 E HA 0.465 4.815 4.350 0.001 0.000 0.183 43 E C -1.149 175.409 176.600 -0.069 0.000 1.021 43 E CA -0.493 55.912 56.400 0.008 0.000 1.431 43 E CB 0.108 29.793 29.700 -0.026 0.000 1.140 43 E HN 0.465 nan 8.360 nan 0.000 0.435 44 Y N 0.634 120.967 120.300 0.055 0.000 2.342 44 Y HA 0.566 5.116 4.550 0.001 0.000 0.334 44 Y C 0.231 176.171 175.900 0.067 0.000 1.067 44 Y CA -0.268 57.865 58.100 0.057 0.000 1.128 44 Y CB 1.336 39.826 38.460 0.051 0.000 1.200 44 Y HN 0.102 nan 8.280 nan 0.000 0.464 45 R N 1.351 121.985 120.500 0.223 0.000 2.739 45 R HA 0.856 5.197 4.340 0.001 0.000 0.271 45 R C -0.635 175.771 176.300 0.175 0.000 1.010 45 R CA -1.087 55.117 56.100 0.173 0.000 0.897 45 R CB 2.290 32.674 30.300 0.140 0.000 1.236 45 R HN 0.834 nan 8.270 nan 0.000 0.466 46 G N 0.010 108.894 108.800 0.140 0.000 2.393 46 G HA2 0.417 4.377 3.960 0.001 0.000 0.264 46 G HA3 0.417 4.377 3.960 0.001 0.000 0.264 46 G C -1.910 172.968 174.900 -0.037 0.000 1.221 46 G CA -0.426 44.752 45.100 0.130 0.000 0.912 46 G HN 0.335 nan 8.290 nan 0.000 0.483 47 V N -0.104 119.682 119.914 -0.212 0.000 2.789 47 V HA 0.682 4.802 4.120 0.001 0.000 0.311 47 V C -0.408 175.517 176.094 -0.283 0.000 1.073 47 V CA -0.606 61.432 62.300 -0.437 0.000 0.921 47 V CB 1.851 33.127 31.823 -0.913 0.000 1.009 47 V HN 0.718 nan 8.190 nan 0.000 0.426 48 V N 2.982 122.771 119.914 -0.209 0.000 2.581 48 V HA 0.661 4.781 4.120 0.001 0.000 0.303 48 V C -0.032 176.046 176.094 -0.027 0.000 1.041 48 V CA -0.400 61.868 62.300 -0.054 0.000 0.907 48 V CB 2.099 33.953 31.823 0.053 0.000 0.994 48 V HN 0.920 nan 8.190 nan 0.000 0.442 49 T N 3.431 118.013 114.554 0.045 0.000 2.840 49 T HA 0.704 5.055 4.350 0.001 0.000 0.287 49 T C -0.298 174.503 174.700 0.169 0.000 0.991 49 T CA -0.297 61.866 62.100 0.106 0.000 0.964 49 T CB 1.525 70.403 68.868 0.017 0.000 0.954 49 T HN 0.973 nan 8.240 nan 0.000 0.438 50 A N 3.970 126.944 122.820 0.257 0.000 2.303 50 A HA 0.851 5.172 4.320 0.001 0.000 0.320 50 A C -0.538 177.086 177.584 0.067 0.000 1.192 50 A CA -0.691 51.449 52.037 0.172 0.000 0.821 50 A CB 0.355 19.499 19.000 0.239 0.000 1.188 50 A HN 0.876 nan 8.150 nan 0.000 0.492 51 I N 4.696 125.246 120.570 -0.034 0.000 2.439 51 I HA 0.307 4.478 4.170 0.001 0.000 0.283 51 I C -2.356 173.566 176.117 -0.326 0.000 1.023 51 I CA -2.166 59.070 61.300 -0.107 0.000 1.100 51 I CB 2.511 40.516 38.000 0.008 0.000 1.238 51 I HN 0.452 nan 8.210 nan 0.000 0.445 52 P HA 0.070 nan 4.420 nan 0.000 0.271 52 P C -0.963 176.088 177.300 -0.415 0.000 1.216 52 P CA 0.010 62.598 63.100 -0.853 0.000 0.771 52 P CB 1.201 31.736 31.700 -1.941 0.000 0.864 53 D N 3.217 123.465 120.400 -0.253 0.000 2.458 53 D HA 0.160 4.800 4.640 0.001 0.000 0.258 53 D C 1.432 177.715 176.300 -0.029 0.000 1.134 53 D CA -0.431 53.440 54.000 -0.214 0.000 0.915 53 D CB -0.015 40.510 40.800 -0.460 0.000 1.028 53 D HN 0.025 nan 8.370 nan 0.000 0.508 54 I N 1.733 122.380 120.570 0.129 0.000 2.208 54 I HA -0.247 3.924 4.170 0.001 0.000 0.245 54 I C 2.285 178.509 176.117 0.178 0.000 1.097 54 I CA 0.950 62.442 61.300 0.319 0.000 1.363 54 I CB -1.343 36.812 38.000 0.258 0.000 1.051 54 I HN 0.393 nan 8.210 nan 0.000 0.413 55 A N 1.081 123.921 122.820 0.034 0.000 1.859 55 A HA -0.208 4.113 4.320 0.001 0.000 0.217 55 A C 2.260 179.730 177.584 -0.189 0.000 1.198 55 A CA 1.599 53.608 52.037 -0.047 0.000 0.629 55 A CB -0.467 18.506 19.000 -0.046 0.000 0.830 55 A HN 0.272 nan 8.150 nan 0.000 0.446 56 R N -1.098 119.271 120.500 -0.217 0.000 2.310 56 R HA 0.090 4.430 4.340 0.001 0.000 0.202 56 R C -0.465 175.575 176.300 -0.434 0.000 0.933 56 R CA 0.461 56.374 56.100 -0.312 0.000 1.054 56 R CB -0.949 29.229 30.300 -0.204 0.000 0.985 56 R HN 0.850 nan 8.270 nan 0.000 0.489 57 H N -0.470 118.218 119.070 -0.637 0.000 2.756 57 H HA -0.148 4.408 4.556 0.001 0.000 0.315 57 H C -0.512 173.892 175.328 -1.541 0.000 1.210 57 H CA 0.615 55.858 56.048 -1.342 0.000 1.150 57 H CB -1.051 28.232 29.762 -0.797 0.000 1.463 57 H HN 0.052 nan 8.280 nan 0.000 0.427 58 T N 0.755 114.625 114.554 -1.140 0.000 2.896 58 T HA 0.524 4.874 4.350 0.001 0.000 0.297 58 T C -0.894 173.685 174.700 -0.202 0.000 1.108 58 T CA -0.788 60.993 62.100 -0.533 0.000 1.004 58 T CB 2.306 70.969 68.868 -0.343 0.000 1.159 58 T HN 0.181 nan 8.240 nan 0.000 0.499 59 L N 2.763 123.992 121.223 0.010 0.000 2.325 59 L HA 0.508 4.848 4.340 0.001 0.000 0.281 59 L C -0.938 175.931 176.870 -0.001 0.000 1.004 59 L CA -0.247 54.584 54.840 -0.014 0.000 0.823 59 L CB 0.769 42.893 42.059 0.109 0.000 1.236 59 L HN 0.737 nan 8.230 nan 0.000 0.415 60 H N 5.929 124.987 119.070 -0.021 0.000 2.517 60 H HA 0.533 5.090 4.556 0.001 0.000 0.317 60 H C -0.635 174.713 175.328 0.033 0.000 1.080 60 H CA -0.864 55.187 56.048 0.004 0.000 1.301 60 H CB 1.242 30.986 29.762 -0.030 0.000 1.425 60 H HN 0.385 nan 8.280 nan 0.000 0.471 61 I N 2.986 123.689 120.570 0.222 0.000 2.436 61 I HA 0.152 4.323 4.170 0.001 0.000 0.289 61 I C -0.154 176.080 176.117 0.195 0.000 1.010 61 I CA -0.562 60.857 61.300 0.199 0.000 1.098 61 I CB 1.444 39.575 38.000 0.217 0.000 1.266 61 I HN 0.647 nan 8.210 nan 0.000 0.434 62 N N 6.230 125.008 118.700 0.130 0.000 2.314 62 N HA 0.728 5.468 4.740 0.001 0.000 0.304 62 N C -1.608 173.961 175.510 0.098 0.000 1.073 62 N CA -0.409 52.695 53.050 0.090 0.000 0.822 62 N CB 1.677 40.173 38.487 0.014 0.000 1.280 62 N HN 0.496 nan 8.380 nan 0.000 0.489 63 L N 1.338 122.637 121.223 0.125 0.000 2.354 63 L HA 0.558 4.898 4.340 0.001 0.000 0.269 63 L C 0.163 177.085 176.870 0.087 0.000 1.005 63 L CA -1.017 53.885 54.840 0.103 0.000 0.819 63 L CB 1.995 44.154 42.059 0.167 0.000 1.311 63 L HN 0.673 nan 8.230 nan 0.000 0.423 64 S N 0.674 116.416 115.700 0.071 0.000 2.632 64 S HA 0.398 4.868 4.470 0.001 0.000 0.267 64 S C 1.152 175.855 174.600 0.172 0.000 1.276 64 S CA -0.103 58.196 58.200 0.165 0.000 0.998 64 S CB 1.573 64.945 63.200 0.288 0.000 0.953 64 S HN 0.735 nan 8.310 nan 0.000 0.547 65 A N 1.693 124.621 122.820 0.180 0.000 1.948 65 A HA 0.030 4.351 4.320 0.001 0.000 0.220 65 A C 2.150 179.824 177.584 0.150 0.000 1.177 65 A CA 1.856 53.977 52.037 0.139 0.000 0.636 65 A CB -1.796 17.271 19.000 0.112 0.000 0.815 65 A HN 1.214 nan 8.150 nan 0.000 0.449 66 G N -1.080 107.829 108.800 0.183 0.000 2.559 66 G HA2 0.041 4.002 3.960 0.001 0.000 0.216 66 G HA3 0.041 4.002 3.960 0.001 0.000 0.216 66 G C 1.277 176.311 174.900 0.224 0.000 1.126 66 G CA 0.941 46.164 45.100 0.205 0.000 0.778 66 G HN 0.478 nan 8.290 nan 0.000 0.543 67 L N -0.648 120.667 121.223 0.153 0.000 2.609 67 L HA 0.227 4.567 4.340 0.001 0.000 0.230 67 L C 2.239 179.118 176.870 0.015 0.000 1.087 67 L CA -0.118 54.777 54.840 0.091 0.000 0.874 67 L CB 0.109 42.216 42.059 0.080 0.000 1.114 67 L HN -0.024 nan 8.230 nan 0.000 0.488 68 E N 1.007 121.242 120.200 0.058 0.000 2.114 68 E HA -0.220 4.131 4.350 0.001 0.000 0.199 68 E C -0.405 176.172 176.600 -0.038 0.000 1.008 68 E CA 1.610 58.044 56.400 0.057 0.000 0.810 68 E CB -1.325 28.430 29.700 0.091 0.000 0.739 68 E HN 0.393 nan 8.360 nan 0.000 0.456 69 P HA -0.111 nan 4.420 nan 0.000 0.218 69 P C 0.938 178.035 177.300 -0.338 0.000 1.148 69 P CA 1.169 64.107 63.100 -0.270 0.000 0.822 69 P CB 0.082 31.483 31.700 -0.499 0.000 0.784 70 V N -5.116 114.582 119.914 -0.360 0.000 2.843 70 V HA 0.596 4.716 4.120 0.001 0.000 0.366 70 V C 1.451 177.452 176.094 -0.155 0.000 1.283 70 V CA -0.057 62.089 62.300 -0.257 0.000 1.303 70 V CB -0.585 31.078 31.823 -0.267 0.000 1.418 70 V HN -0.068 nan 8.190 nan 0.000 0.598 71 A N 1.647 124.378 122.820 -0.149 0.000 1.865 71 A HA -0.024 4.297 4.320 0.001 0.000 0.217 71 A C 2.458 179.875 177.584 -0.279 0.000 1.191 71 A CA 2.490 54.395 52.037 -0.220 0.000 0.623 71 A CB -0.783 18.055 19.000 -0.269 0.000 0.826 71 A HN 1.146 nan 8.150 nan 0.000 0.444 72 A N -0.366 122.323 122.820 -0.219 0.000 1.873 72 A HA -0.258 4.062 4.320 0.001 0.000 0.218 72 A C 2.026 179.545 177.584 -0.108 0.000 1.193 72 A CA 2.179 54.117 52.037 -0.165 0.000 0.629 72 A CB -0.736 18.203 19.000 -0.102 0.000 0.826 72 A HN 0.676 nan 8.150 nan 0.000 0.447 73 E N -0.922 119.230 120.200 -0.081 0.000 2.160 73 E HA -0.203 4.148 4.350 0.001 0.000 0.195 73 E C 1.885 178.466 176.600 -0.032 0.000 0.991 73 E CA 1.533 57.907 56.400 -0.042 0.000 0.810 73 E CB -0.356 29.329 29.700 -0.025 0.000 0.742 73 E HN 0.625 nan 8.360 nan 0.000 0.466 74 C N 0.040 119.308 119.300 -0.053 0.000 2.440 74 C HA -0.025 4.435 4.460 0.001 0.000 0.278 74 C C 2.462 177.442 174.990 -0.016 0.000 1.295 74 C CA 0.349 59.352 59.018 -0.025 0.000 1.738 74 C CB -0.851 26.870 27.740 -0.032 0.000 1.987 74 C HN 0.491 nan 8.230 nan 0.000 0.492 75 L N 0.860 122.043 121.223 -0.066 0.000 2.141 75 L HA -0.114 4.227 4.340 0.001 0.000 0.209 75 L C 2.842 179.722 176.870 0.018 0.000 1.094 75 L CA 1.429 56.249 54.840 -0.033 0.000 0.763 75 L CB -0.725 41.269 42.059 -0.108 0.000 0.908 75 L HN 0.332 nan 8.230 nan 0.000 0.437 76 A N 0.286 123.106 122.820 0.000 0.000 1.898 76 A HA -0.197 4.124 4.320 0.001 0.000 0.216 76 A C 2.326 179.926 177.584 0.027 0.000 1.181 76 A CA 1.479 53.526 52.037 0.017 0.000 0.620 76 A CB -0.294 18.709 19.000 0.004 0.000 0.819 76 A HN 0.279 nan 8.150 nan 0.000 0.442 77 K N -1.009 119.403 120.400 0.021 0.000 2.103 77 K HA -0.105 4.216 4.320 0.001 0.000 0.207 77 K C 2.016 178.624 176.600 0.014 0.000 1.048 77 K CA 1.514 57.809 56.287 0.013 0.000 0.930 77 K CB -0.232 32.279 32.500 0.019 0.000 0.716 77 K HN 0.357 nan 8.250 nan 0.000 0.444 78 M N 0.521 120.162 119.600 0.068 0.000 2.200 78 M HA -0.091 4.390 4.480 0.001 0.000 0.265 78 M C 2.396 178.810 176.300 0.190 0.000 1.066 78 M CA 1.535 56.921 55.300 0.143 0.000 1.127 78 M CB -0.961 31.792 32.600 0.255 0.000 1.379 78 M HN 0.134 nan 8.290 nan 0.000 0.420 79 S N -0.071 115.720 115.700 0.152 0.000 2.447 79 S HA -0.068 4.402 4.470 0.001 0.000 0.233 79 S C 2.009 176.670 174.600 0.103 0.000 1.006 79 S CA 0.685 58.984 58.200 0.165 0.000 0.957 79 S CB -0.311 62.964 63.200 0.125 0.000 0.773 79 S HN 0.462 nan 8.310 nan 0.000 0.507 80 R N -0.012 120.507 120.500 0.031 0.000 2.100 80 R HA 0.223 4.563 4.340 0.001 0.000 0.220 80 R C 2.339 178.579 176.300 -0.101 0.000 1.091 80 R CA 0.944 57.030 56.100 -0.023 0.000 0.986 80 R CB -0.568 29.711 30.300 -0.035 0.000 0.888 80 R HN 0.414 nan 8.270 nan 0.000 0.444 81 L N 0.140 121.252 121.223 -0.186 0.000 2.046 81 L HA -0.096 4.244 4.340 0.001 0.000 0.208 81 L C 1.236 177.815 176.870 -0.484 0.000 1.077 81 L CA 1.850 56.437 54.840 -0.422 0.000 0.747 81 L CB -0.222 41.435 42.059 -0.671 0.000 0.896 81 L HN -0.002 nan 8.230 nan 0.000 0.432 82 F N -0.195 119.738 119.950 -0.028 0.000 2.732 82 F HA 0.203 4.731 4.527 0.001 0.000 0.303 82 F C 0.870 176.687 175.800 0.029 0.000 1.110 82 F CA -0.081 57.924 58.000 0.009 0.000 1.355 82 F CB -0.670 38.392 39.000 0.103 0.000 1.081 82 F HN 0.125 nan 8.300 nan 0.000 0.565 83 D N 0.726 121.193 120.400 0.111 0.000 2.689 83 D HA -0.221 4.419 4.640 0.001 0.000 0.237 83 D C 1.070 177.454 176.300 0.141 0.000 1.148 83 D CA 0.355 54.397 54.000 0.070 0.000 0.656 83 D CB -1.081 39.709 40.800 -0.017 0.000 1.050 83 D HN 0.321 nan 8.370 nan 0.000 0.426 84 L N -0.302 121.046 121.223 0.208 0.000 2.265 84 L HA -0.212 4.128 4.340 0.001 0.000 0.215 84 L C 2.568 179.549 176.870 0.185 0.000 1.117 84 L CA 1.546 56.537 54.840 0.252 0.000 0.782 84 L CB -0.421 41.800 42.059 0.270 0.000 0.914 84 L HN 0.336 nan 8.230 nan 0.000 0.441 85 Q N -0.378 119.495 119.800 0.122 0.000 2.297 85 Q HA -0.085 4.255 4.340 0.001 0.000 0.204 85 Q C 1.233 177.262 176.000 0.048 0.000 0.962 85 Q CA 0.503 56.358 55.803 0.087 0.000 0.879 85 Q CB -1.067 27.716 28.738 0.074 0.000 0.947 85 Q HN 0.356 nan 8.270 nan 0.000 0.462 86 C N 2.654 121.967 119.300 0.022 0.000 2.538 86 C HA 0.140 4.601 4.460 0.001 0.000 0.408 86 C C 0.060 174.981 174.990 -0.115 0.000 1.421 86 C CA -0.161 58.805 59.018 -0.086 0.000 1.642 86 C CB -1.009 26.638 27.740 -0.155 0.000 2.553 86 C HN 0.604 nan 8.230 nan 0.000 0.604 87 N N 7.119 125.699 118.700 -0.199 0.000 2.621 87 N HA 0.335 5.075 4.740 0.001 0.000 0.237 87 N C -1.259 174.071 175.510 -0.299 0.000 0.997 87 N CA -2.218 50.727 53.050 -0.176 0.000 0.918 87 N CB 1.443 39.850 38.487 -0.133 0.000 1.122 87 N HN 0.493 nan 8.380 nan 0.000 0.510 88 P HA -0.125 nan 4.420 nan 0.000 0.220 88 P C 0.677 177.810 177.300 -0.279 0.000 1.148 88 P CA 1.105 64.004 63.100 -0.335 0.000 0.803 88 P CB 0.667 32.204 31.700 -0.272 0.000 0.782 89 Q N -0.405 119.280 119.800 -0.193 0.000 2.167 89 Q HA -0.034 4.307 4.340 0.001 0.000 0.202 89 Q C 2.305 178.207 176.000 -0.163 0.000 0.970 89 Q CA 1.139 56.855 55.803 -0.146 0.000 0.855 89 Q CB -0.832 27.852 28.738 -0.090 0.000 0.911 89 Q HN 0.314 nan 8.270 nan 0.000 0.438 90 I N -1.057 119.386 120.570 -0.211 0.000 2.277 90 I HA -0.194 3.976 4.170 0.001 0.000 0.243 90 I C 1.777 177.691 176.117 -0.339 0.000 1.094 90 I CA 0.573 61.752 61.300 -0.202 0.000 1.393 90 I CB -0.063 37.828 38.000 -0.182 0.000 1.078 90 I HN 0.022 nan 8.210 nan 0.000 0.417 91 V N 1.247 120.788 119.914 -0.622 0.000 2.307 91 V HA -0.243 3.877 4.120 0.001 0.000 0.245 91 V C 2.036 177.880 176.094 -0.415 0.000 1.045 91 V CA 1.783 63.577 62.300 -0.844 0.000 1.024 91 V CB -0.774 30.359 31.823 -1.149 0.000 0.651 91 V HN 0.452 nan 8.190 nan 0.000 0.449 92 N N 0.841 119.342 118.700 -0.331 0.000 2.331 92 N HA -0.073 4.667 4.740 0.001 0.000 0.180 92 N C 1.871 177.307 175.510 -0.122 0.000 1.019 92 N CA 1.369 54.289 53.050 -0.216 0.000 0.881 92 N CB -0.425 37.940 38.487 -0.203 0.000 0.972 92 N HN 0.532 nan 8.380 nan 0.000 0.435 93 G N 0.324 109.060 108.800 -0.106 0.000 2.443 93 G HA2 -0.082 3.879 3.960 0.001 0.000 0.219 93 G HA3 -0.082 3.879 3.960 0.001 0.000 0.219 93 G C 1.534 176.442 174.900 0.014 0.000 1.131 93 G CA 0.937 46.013 45.100 -0.040 0.000 0.775 93 G HN 0.425 nan 8.290 nan 0.000 0.547 94 A N 0.154 122.998 122.820 0.041 0.000 1.956 94 A HA 0.378 4.698 4.320 0.001 0.000 0.212 94 A C 2.201 179.881 177.584 0.160 0.000 1.188 94 A CA 0.306 52.434 52.037 0.152 0.000 0.675 94 A CB -0.125 19.086 19.000 0.351 0.000 0.845 94 A HN 0.279 nan 8.150 nan 0.000 0.455 95 L N -0.732 120.547 121.223 0.094 0.000 2.478 95 L HA 0.162 4.503 4.340 0.001 0.000 0.223 95 L C 1.787 178.699 176.870 0.071 0.000 1.140 95 L CA 0.401 55.297 54.840 0.094 0.000 0.842 95 L CB -0.907 41.106 42.059 -0.078 0.000 0.953 95 L HN 0.633 nan 8.230 nan 0.000 0.452 96 G N 1.966 110.784 108.800 0.030 0.000 2.550 96 G HA2 -0.420 3.540 3.960 0.001 0.000 0.277 96 G HA3 -0.420 3.540 3.960 0.001 0.000 0.277 96 G C 0.813 175.707 174.900 -0.011 0.000 1.190 96 G CA 0.578 45.695 45.100 0.027 0.000 0.971 96 G HN 0.510 nan 8.290 nan 0.000 0.559 97 R N 0.378 120.892 120.500 0.024 0.000 2.235 97 R HA 0.276 4.617 4.340 0.001 0.000 0.213 97 R C 2.571 178.861 176.300 -0.016 0.000 1.059 97 R CA 1.624 57.728 56.100 0.007 0.000 0.997 97 R CB -0.269 30.056 30.300 0.041 0.000 0.884 97 R HN 0.630 nan 8.270 nan 0.000 0.462 98 L N 1.158 122.375 121.223 -0.009 0.000 2.079 98 L HA 0.012 4.353 4.340 0.001 0.000 0.210 98 L C 1.928 178.558 176.870 -0.400 0.000 1.081 98 L CA 2.261 57.048 54.840 -0.087 0.000 0.752 98 L CB -0.584 41.391 42.059 -0.142 0.000 0.896 98 L HN 0.365 nan 8.230 nan 0.000 0.433 99 G N -2.391 106.094 108.800 -0.525 0.000 3.126 99 G HA2 0.212 4.172 3.960 0.001 0.000 0.224 99 G HA3 0.212 4.172 3.960 0.001 0.000 0.224 99 G C 1.443 176.132 174.900 -0.351 0.000 1.142 99 G CA 0.374 44.963 45.100 -0.853 0.000 0.759 99 G HN 0.543 nan 8.290 nan 0.000 0.550 100 A N 1.104 123.806 122.820 -0.197 0.000 1.978 100 A HA 0.228 4.549 4.320 0.001 0.000 0.220 100 A C 2.652 180.196 177.584 -0.066 0.000 1.170 100 A CA 2.115 54.091 52.037 -0.102 0.000 0.636 100 A CB -0.389 18.578 19.000 -0.055 0.000 0.810 100 A HN 0.639 nan 8.150 nan 0.000 0.448 101 A N -1.438 121.353 122.820 -0.049 0.000 1.970 101 A HA 0.081 4.401 4.320 0.001 0.000 0.216 101 A C 1.657 179.234 177.584 -0.011 0.000 1.170 101 A CA 0.610 52.643 52.037 -0.008 0.000 0.645 101 A CB 0.006 19.023 19.000 0.028 0.000 0.816 101 A HN 0.322 nan 8.150 nan 0.000 0.447 102 R N -0.338 120.154 120.500 -0.012 0.000 2.681 102 R HA 0.174 4.515 4.340 0.001 0.000 0.277 102 R C -2.207 174.056 176.300 -0.063 0.000 1.563 102 R CA -1.317 54.752 56.100 -0.051 0.000 1.673 102 R CB 0.900 31.128 30.300 -0.121 0.000 1.258 102 R HN 0.335 nan 8.270 nan 0.000 0.650 103 P HA -0.125 nan 4.420 nan 0.000 0.221 103 P C 1.026 178.194 177.300 -0.220 0.000 1.145 103 P CA 1.168 64.183 63.100 -0.142 0.000 0.795 103 P CB 0.339 31.970 31.700 -0.115 0.000 0.775 104 G N 0.032 108.685 108.800 -0.245 0.000 3.088 104 G HA2 0.049 4.010 3.960 0.001 0.000 0.212 104 G HA3 0.049 4.010 3.960 0.001 0.000 0.212 104 G C 0.570 175.122 174.900 -0.581 0.000 1.173 104 G CA -0.251 44.635 45.100 -0.356 0.000 0.779 104 G HN 0.203 nan 8.290 nan 0.000 0.540 105 L N 1.271 122.133 121.223 -0.602 0.000 2.485 105 L HA 0.349 4.690 4.340 0.001 0.000 0.275 105 L C -0.425 175.993 176.870 -0.753 0.000 1.207 105 L CA 0.586 54.889 54.840 -0.895 0.000 0.855 105 L CB 0.547 41.961 42.059 -1.076 0.000 1.114 105 L HN 0.066 nan 8.230 nan 0.000 0.485 106 R N 3.759 123.814 120.500 -0.743 0.000 2.867 106 R HA 0.458 4.799 4.340 0.001 0.000 0.268 106 R C -1.189 174.943 176.300 -0.280 0.000 1.014 106 R CA -1.104 54.719 56.100 -0.462 0.000 0.946 106 R CB 1.482 31.380 30.300 -0.670 0.000 1.208 106 R HN 0.525 nan 8.270 nan 0.000 0.477 107 L N 3.583 124.698 121.223 -0.181 0.000 2.261 107 L HA 0.415 4.755 4.340 0.001 0.000 0.289 107 L C -2.269 174.433 176.870 -0.280 0.000 1.059 107 L CA -1.753 52.912 54.840 -0.291 0.000 0.816 107 L CB 0.769 42.578 42.059 -0.417 0.000 1.191 107 L HN 0.307 nan 8.230 nan 0.000 0.431 108 P HA 0.234 nan 4.420 nan 0.000 0.269 108 P C 0.168 177.274 177.300 -0.323 0.000 1.252 108 P CA -0.056 62.800 63.100 -0.407 0.000 0.780 108 P CB 0.819 32.057 31.700 -0.770 0.000 0.829 109 G N 2.581 111.206 108.800 -0.291 0.000 3.022 109 G HA2 0.440 4.400 3.960 0.001 0.000 0.157 109 G HA3 0.440 4.400 3.960 0.001 0.000 0.157 109 G C -0.248 174.496 174.900 -0.259 0.000 1.691 109 G CA 0.104 45.046 45.100 -0.264 0.000 1.079 109 G HN 0.674 nan 8.290 nan 0.000 0.549 110 C N -3.986 115.173 119.300 -0.235 0.000 3.320 110 C HA 0.652 5.112 4.460 0.001 0.000 0.335 110 C C 0.905 175.797 174.990 -0.164 0.000 1.430 110 C CA -0.113 58.781 59.018 -0.207 0.000 1.271 110 C CB 1.120 28.735 27.740 -0.209 0.000 1.609 110 C HN 0.730 nan 8.230 nan 0.000 0.457 111 V N 0.593 120.432 119.914 -0.126 0.000 3.471 111 V HA 0.274 4.395 4.120 0.001 0.000 0.258 111 V C 0.044 176.120 176.094 -0.031 0.000 1.192 111 V CA 2.121 64.381 62.300 -0.068 0.000 1.116 111 V CB -0.445 31.362 31.823 -0.027 0.000 0.792 111 V HN 1.023 nan 8.190 nan 0.000 0.459 112 D N -2.020 118.352 120.400 -0.047 0.000 2.871 112 D HA 0.476 5.116 4.640 0.001 0.000 0.209 112 D C 0.634 176.948 176.300 0.023 0.000 1.292 112 D CA 0.311 54.322 54.000 0.018 0.000 0.869 112 D CB 1.622 42.454 40.800 0.053 0.000 1.663 112 D HN 0.032 nan 8.370 nan 0.000 0.557 113 A N 3.101 125.981 122.820 0.100 0.000 1.940 113 A HA -0.111 4.209 4.320 0.001 0.000 0.219 113 A C 1.832 179.596 177.584 0.299 0.000 1.176 113 A CA 1.323 53.456 52.037 0.161 0.000 0.631 113 A CB -0.757 18.417 19.000 0.290 0.000 0.814 113 A HN 0.638 nan 8.150 nan 0.000 0.446 114 F N 0.772 120.806 119.950 0.139 0.000 2.113 114 F HA -0.128 4.400 4.527 0.001 0.000 0.297 114 F C 2.173 178.006 175.800 0.055 0.000 1.103 114 F CA 2.029 60.104 58.000 0.126 0.000 1.248 114 F CB -0.503 38.570 39.000 0.121 0.000 0.999 114 F HN 0.450 nan 8.300 nan 0.000 0.475 115 E N -0.293 119.758 120.200 -0.249 0.000 2.097 115 E HA -0.353 3.997 4.350 0.001 0.000 0.196 115 E C 2.220 178.503 176.600 -0.528 0.000 1.000 115 E CA 1.573 57.522 56.400 -0.752 0.000 0.804 115 E CB -0.305 28.815 29.700 -0.967 0.000 0.740 115 E HN 0.452 nan 8.360 nan 0.000 0.454 116 Q N 0.079 119.719 119.800 -0.266 0.000 2.124 116 Q HA -0.076 4.265 4.340 0.001 0.000 0.202 116 Q C 1.958 177.960 176.000 0.004 0.000 0.977 116 Q CA 1.979 57.698 55.803 -0.141 0.000 0.850 116 Q CB -0.794 27.846 28.738 -0.164 0.000 0.901 116 Q HN 0.375 nan 8.270 nan 0.000 0.429 117 G N -0.631 108.214 108.800 0.076 0.000 2.418 117 G HA2 -0.202 3.758 3.960 0.001 0.000 0.217 117 G HA3 -0.202 3.758 3.960 0.001 0.000 0.217 117 G C 1.452 176.293 174.900 -0.098 0.000 1.158 117 G CA 0.988 46.065 45.100 -0.038 0.000 0.771 117 G HN 0.308 nan 8.290 nan 0.000 0.545 118 V N 0.754 120.536 119.914 -0.221 0.000 2.343 118 V HA -0.183 3.937 4.120 0.001 0.000 0.247 118 V C 2.960 179.064 176.094 0.016 0.000 1.051 118 V CA 2.014 64.237 62.300 -0.128 0.000 1.036 118 V CB -0.445 31.295 31.823 -0.138 0.000 0.654 118 V HN 0.336 nan 8.190 nan 0.000 0.451 119 R N 0.038 120.547 120.500 0.015 0.000 2.075 119 R HA -0.086 4.255 4.340 0.001 0.000 0.232 119 R C 2.474 178.874 176.300 0.167 0.000 1.126 119 R CA 1.369 57.523 56.100 0.090 0.000 0.963 119 R CB -0.630 29.700 30.300 0.051 0.000 0.858 119 R HN 0.531 nan 8.270 nan 0.000 0.435 120 A N 1.663 124.598 122.820 0.192 0.000 1.865 120 A HA -0.186 4.135 4.320 0.001 0.000 0.217 120 A C 2.193 179.952 177.584 0.291 0.000 1.191 120 A CA 1.401 53.643 52.037 0.342 0.000 0.623 120 A CB -0.584 18.581 19.000 0.275 0.000 0.826 120 A HN 0.174 nan 8.150 nan 0.000 0.444 121 I N -0.310 120.357 120.570 0.162 0.000 2.142 121 I HA -0.244 3.926 4.170 0.001 0.000 0.240 121 I C 1.998 178.175 176.117 0.100 0.000 1.078 121 I CA 1.209 62.583 61.300 0.124 0.000 1.343 121 I CB -0.322 37.718 38.000 0.066 0.000 1.046 121 I HN 0.255 nan 8.210 nan 0.000 0.405 122 L N 0.565 121.838 121.223 0.083 0.000 2.633 122 L HA -0.069 4.271 4.340 0.001 0.000 0.235 122 L C 2.034 178.936 176.870 0.053 0.000 1.163 122 L CA 0.633 55.507 54.840 0.056 0.000 0.859 122 L CB -0.757 41.336 42.059 0.057 0.000 0.973 122 L HN 0.331 nan 8.230 nan 0.000 0.451 123 G N -1.381 107.477 108.800 0.098 0.000 3.020 123 G HA2 0.044 4.004 3.960 0.001 0.000 0.217 123 G HA3 0.044 4.004 3.960 0.001 0.000 0.217 123 G C 0.562 175.437 174.900 -0.043 0.000 1.144 123 G CA -0.353 44.787 45.100 0.067 0.000 0.760 123 G HN 0.285 nan 8.290 nan 0.000 0.548 124 Q N -0.228 119.551 119.800 -0.035 0.000 2.330 124 Q HA 0.346 4.687 4.340 0.001 0.000 0.279 124 Q C 0.950 176.815 176.000 -0.224 0.000 1.024 124 Q CA -0.195 55.498 55.803 -0.183 0.000 0.900 124 Q CB 1.312 30.010 28.738 -0.068 0.000 1.221 124 Q HN 0.098 nan 8.270 nan 0.000 0.396 125 L N 1.543 122.562 121.223 -0.340 0.000 4.749 125 L HA -0.345 3.996 4.340 0.001 0.000 0.383 125 L C 0.421 177.133 176.870 -0.264 0.000 0.807 125 L CA 2.256 56.916 54.840 -0.301 0.000 2.464 125 L CB -1.823 40.111 42.059 -0.209 0.000 0.940 125 L HN 0.621 nan 8.230 nan 0.000 0.659 126 V N -1.517 118.280 119.914 -0.195 0.000 3.546 126 V HA 0.586 4.707 4.120 0.001 0.000 0.296 126 V C 1.088 177.081 176.094 -0.167 0.000 1.082 126 V CA -0.018 62.189 62.300 -0.156 0.000 1.086 126 V CB 0.899 32.660 31.823 -0.103 0.000 1.174 126 V HN 0.843 nan 8.190 nan 0.000 0.464 127 S N -0.338 115.284 115.700 -0.131 0.000 2.681 127 S HA 0.393 4.863 4.470 0.001 0.000 0.270 127 S C 0.795 175.328 174.600 -0.112 0.000 1.209 127 S CA 0.010 58.135 58.200 -0.125 0.000 0.988 127 S CB 1.292 64.431 63.200 -0.101 0.000 1.006 127 S HN 0.793 nan 8.310 nan 0.000 0.558 128 V N 1.455 121.295 119.914 -0.123 0.000 2.307 128 V HA -0.089 4.032 4.120 0.001 0.000 0.245 128 V C 3.013 179.050 176.094 -0.094 0.000 1.045 128 V CA 2.279 64.504 62.300 -0.124 0.000 1.024 128 V CB -1.725 29.995 31.823 -0.172 0.000 0.651 128 V HN 0.996 nan 8.190 nan 0.000 0.449 129 A N -0.563 122.205 122.820 -0.087 0.000 1.902 129 A HA -0.256 4.065 4.320 0.001 0.000 0.217 129 A C 2.218 179.773 177.584 -0.049 0.000 1.181 129 A CA 2.317 54.315 52.037 -0.065 0.000 0.623 129 A CB -0.476 18.488 19.000 -0.060 0.000 0.818 129 A HN 0.504 nan 8.150 nan 0.000 0.443 130 M N -0.483 119.085 119.600 -0.053 0.000 2.059 130 M HA -0.126 4.355 4.480 0.001 0.000 0.259 130 M C 2.576 178.858 176.300 -0.030 0.000 1.072 130 M CA 1.607 56.881 55.300 -0.043 0.000 1.117 130 M CB -0.525 32.042 32.600 -0.054 0.000 1.320 130 M HN 0.429 nan 8.290 nan 0.000 0.408 131 A N 0.476 123.276 122.820 -0.034 0.000 1.927 131 A HA -0.212 4.109 4.320 0.001 0.000 0.220 131 A C 2.356 179.946 177.584 0.009 0.000 1.185 131 A CA 2.370 54.401 52.037 -0.009 0.000 0.639 131 A CB -1.193 17.803 19.000 -0.007 0.000 0.820 131 A HN 0.566 nan 8.150 nan 0.000 0.451 132 A N -1.163 121.655 122.820 -0.003 0.000 1.969 132 A HA -0.077 4.243 4.320 0.001 0.000 0.218 132 A C 2.072 179.665 177.584 0.015 0.000 1.169 132 A CA 2.132 54.176 52.037 0.011 0.000 0.635 132 A CB -0.306 18.688 19.000 -0.010 0.000 0.810 132 A HN 0.428 nan 8.150 nan 0.000 0.445 133 K N -0.439 119.961 120.400 0.001 0.000 2.167 133 K HA 0.130 4.450 4.320 0.001 0.000 0.203 133 K C 1.786 178.391 176.600 0.009 0.000 1.052 133 K CA 0.794 57.082 56.287 0.002 0.000 0.956 133 K CB -0.315 32.179 32.500 -0.009 0.000 0.735 133 K HN 0.504 nan 8.250 nan 0.000 0.451 134 L N -0.086 121.142 121.223 0.009 0.000 2.023 134 L HA -0.157 4.184 4.340 0.001 0.000 0.205 134 L C 1.652 178.537 176.870 0.025 0.000 1.073 134 L CA 1.623 56.471 54.840 0.013 0.000 0.745 134 L CB -0.570 41.493 42.059 0.007 0.000 0.900 134 L HN 0.165 nan 8.230 nan 0.000 0.435 135 T N 0.431 115.010 114.554 0.042 0.000 2.737 135 T HA -0.211 4.140 4.350 0.001 0.000 0.269 135 T C 1.827 176.555 174.700 0.048 0.000 1.040 135 T CA 1.327 63.468 62.100 0.068 0.000 1.142 135 T CB -0.379 68.570 68.868 0.135 0.000 0.861 135 T HN 0.574 nan 8.240 nan 0.000 0.456 136 A N 1.414 124.263 122.820 0.047 0.000 1.972 136 A HA -0.088 4.232 4.320 0.001 0.000 0.219 136 A C 2.368 179.966 177.584 0.022 0.000 1.169 136 A CA 1.304 53.364 52.037 0.039 0.000 0.635 136 A CB -0.410 18.610 19.000 0.033 0.000 0.810 136 A HN 0.428 nan 8.150 nan 0.000 0.446 137 R N -0.748 119.765 120.500 0.022 0.000 2.066 137 R HA -0.062 4.279 4.340 0.001 0.000 0.232 137 R C 2.080 178.409 176.300 0.048 0.000 1.131 137 R CA 1.446 57.563 56.100 0.028 0.000 0.955 137 R CB -0.608 29.709 30.300 0.029 0.000 0.851 137 R HN 0.365 nan 8.270 nan 0.000 0.432 138 V N 1.196 121.133 119.914 0.038 0.000 2.233 138 V HA -0.290 3.831 4.120 0.001 0.000 0.247 138 V C 2.435 178.551 176.094 0.036 0.000 1.050 138 V CA 2.119 64.453 62.300 0.056 0.000 1.010 138 V CB -0.868 30.911 31.823 -0.073 0.000 0.637 138 V HN 0.459 nan 8.190 nan 0.000 0.444 139 A N -0.971 121.782 122.820 -0.111 0.000 2.032 139 A HA -0.323 3.998 4.320 0.001 0.000 0.221 139 A C 2.267 179.840 177.584 -0.018 0.000 1.165 139 A CA 2.227 54.171 52.037 -0.156 0.000 0.645 139 A CB -0.562 18.356 19.000 -0.136 0.000 0.807 139 A HN 0.650 nan 8.150 nan 0.000 0.453 140 Q N -1.107 118.699 119.800 0.011 0.000 2.123 140 Q HA -0.095 4.246 4.340 0.001 0.000 0.199 140 Q C 1.908 177.906 176.000 -0.003 0.000 0.966 140 Q CA 1.436 57.246 55.803 0.012 0.000 0.845 140 Q CB -0.120 28.624 28.738 0.010 0.000 0.907 140 Q HN 0.542 nan 8.270 nan 0.000 0.439 141 L N -0.444 120.789 121.223 0.017 0.000 2.209 141 L HA -0.023 4.318 4.340 0.001 0.000 0.207 141 L C 0.899 177.594 176.870 -0.292 0.000 1.094 141 L CA 1.587 56.358 54.840 -0.116 0.000 0.790 141 L CB -0.101 41.894 42.059 -0.107 0.000 0.932 141 L HN 0.215 nan 8.230 nan 0.000 0.447 142 Y N -1.171 119.097 120.300 -0.054 0.000 2.445 142 Y HA 0.448 4.998 4.550 0.001 0.000 0.247 142 Y C 1.517 177.391 175.900 -0.044 0.000 1.129 142 Y CA -0.264 57.809 58.100 -0.044 0.000 1.251 142 Y CB -0.209 38.222 38.460 -0.048 0.000 1.176 142 Y HN 0.090 nan 8.280 nan 0.000 0.522 143 G N 0.877 109.720 108.800 0.072 0.000 2.594 143 G HA2 0.174 4.135 3.960 0.001 0.000 0.243 143 G HA3 0.174 4.135 3.960 0.001 0.000 0.243 143 G C -0.795 174.141 174.900 0.060 0.000 1.229 143 G CA -0.228 44.900 45.100 0.047 0.000 0.843 143 G HN 0.143 nan 8.290 nan 0.000 0.578 144 E N 0.215 120.464 120.200 0.082 0.000 2.115 144 E HA 0.266 4.616 4.350 0.001 0.000 0.282 144 E C 0.515 177.170 176.600 0.091 0.000 0.987 144 E CA -0.458 55.989 56.400 0.079 0.000 0.797 144 E CB 0.420 30.174 29.700 0.090 0.000 1.086 144 E HN 0.361 nan 8.360 nan 0.000 0.397 145 R N 3.646 124.192 120.500 0.076 0.000 2.539 145 R HA 0.285 4.625 4.340 0.001 0.000 0.275 145 R C -0.253 176.112 176.300 0.108 0.000 1.077 145 R CA -0.425 55.731 56.100 0.092 0.000 1.097 145 R CB 0.581 30.920 30.300 0.066 0.000 1.018 145 R HN 0.543 nan 8.270 nan 0.000 0.483 146 L N 3.559 124.873 121.223 0.151 0.000 2.257 146 L HA 0.120 4.461 4.340 0.001 0.000 0.290 146 L C 0.923 177.872 176.870 0.132 0.000 1.044 146 L CA -0.479 54.464 54.840 0.172 0.000 0.810 146 L CB 1.306 43.530 42.059 0.275 0.000 1.193 146 L HN 0.577 nan 8.230 nan 0.000 0.425 147 D N 1.784 122.230 120.400 0.077 0.000 2.144 147 D HA -0.186 4.455 4.640 0.001 0.000 0.199 147 D C 1.275 177.554 176.300 -0.034 0.000 0.984 147 D CA 1.539 55.553 54.000 0.024 0.000 0.834 147 D CB 0.068 40.873 40.800 0.009 0.000 0.955 147 D HN 0.665 nan 8.370 nan 0.000 0.465 148 D N 0.037 120.409 120.400 -0.047 0.000 2.178 148 D HA -0.165 4.475 4.640 0.001 0.000 0.201 148 D C 0.229 176.095 176.300 -0.723 0.000 0.980 148 D CA 0.709 54.517 54.000 -0.320 0.000 0.842 148 D CB -0.519 40.179 40.800 -0.169 0.000 0.948 148 D HN 0.265 nan 8.370 nan 0.000 0.472 149 F N -0.891 119.120 119.950 0.102 0.000 3.094 149 F HA 0.321 4.848 4.527 0.001 0.000 0.385 149 F C -1.982 173.901 175.800 0.139 0.000 1.231 149 F CA -2.119 55.968 58.000 0.144 0.000 1.207 149 F CB 2.168 41.309 39.000 0.235 0.000 1.703 149 F HN -0.282 nan 8.300 nan 0.000 0.610 150 P HA -0.270 nan 4.420 nan 0.000 0.218 150 P C 1.646 179.006 177.300 0.101 0.000 1.154 150 P CA 1.850 65.016 63.100 0.110 0.000 0.872 150 P CB 0.240 31.972 31.700 0.054 0.000 0.790 151 E N -1.262 118.986 120.200 0.081 0.000 2.204 151 E HA -0.179 4.172 4.350 0.001 0.000 0.195 151 E C 0.352 176.879 176.600 -0.120 0.000 0.990 151 E CA 1.135 57.502 56.400 -0.055 0.000 0.821 151 E CB -0.955 28.653 29.700 -0.152 0.000 0.750 151 E HN 0.290 nan 8.360 nan 0.000 0.477 152 Y N 0.236 120.602 120.300 0.110 0.000 2.392 152 Y HA 0.566 5.116 4.550 0.001 0.000 0.323 152 Y C 0.437 176.390 175.900 0.090 0.000 1.291 152 Y CA -0.854 57.299 58.100 0.087 0.000 1.345 152 Y CB 1.241 39.748 38.460 0.078 0.000 1.320 152 Y HN -0.067 nan 8.280 nan 0.000 0.518 153 I N 0.707 121.453 120.570 0.294 0.000 2.680 153 I HA 0.336 4.507 4.170 0.001 0.000 0.291 153 I C -1.337 174.892 176.117 0.188 0.000 1.244 153 I CA -0.518 60.897 61.300 0.191 0.000 1.042 153 I CB 0.785 38.859 38.000 0.124 0.000 1.277 153 I HN 0.582 nan 8.210 nan 0.000 0.423 154 C N 6.039 125.440 119.300 0.168 0.000 2.662 154 C HA 0.196 4.657 4.460 0.001 0.000 0.420 154 C C 0.390 175.501 174.990 0.201 0.000 1.314 154 C CA -0.174 58.956 59.018 0.187 0.000 1.963 154 C CB -0.290 27.551 27.740 0.167 0.000 2.686 154 C HN 0.595 nan 8.230 nan 0.000 0.609 155 F N 4.028 124.053 119.950 0.125 0.000 2.506 155 F HA 0.270 4.797 4.527 0.001 0.000 0.351 155 F C -1.652 174.245 175.800 0.162 0.000 1.136 155 F CA -1.284 56.794 58.000 0.131 0.000 1.298 155 F CB 0.224 39.295 39.000 0.119 0.000 1.145 155 F HN 0.453 nan 8.300 nan 0.000 0.593 156 P HA 0.018 nan 4.420 nan 0.000 0.266 156 P C -0.755 176.759 177.300 0.357 0.000 1.193 156 P CA 0.106 63.227 63.100 0.035 0.000 0.770 156 P CB 0.365 31.977 31.700 -0.147 0.000 0.836 157 T N 0.255 114.967 114.554 0.264 0.000 2.881 157 T HA 0.353 4.704 4.350 0.001 0.000 0.278 157 T C -2.003 172.754 174.700 0.095 0.000 0.982 157 T CA -1.925 60.300 62.100 0.208 0.000 0.989 157 T CB 0.770 69.698 68.868 0.100 0.000 1.058 157 T HN 0.110 nan 8.240 nan 0.000 0.529 158 P HA -0.085 nan 4.420 nan 0.000 0.219 158 P C 1.878 179.076 177.300 -0.171 0.000 1.150 158 P CA 0.815 63.587 63.100 -0.547 0.000 0.814 158 P CB 0.029 31.210 31.700 -0.865 0.000 0.787 159 Q N -0.484 119.256 119.800 -0.099 0.000 2.119 159 Q HA -0.133 4.207 4.340 0.001 0.000 0.201 159 Q C 2.079 178.094 176.000 0.024 0.000 0.972 159 Q CA 1.239 57.021 55.803 -0.035 0.000 0.847 159 Q CB -0.835 27.890 28.738 -0.022 0.000 0.903 159 Q HN 0.101 nan 8.270 nan 0.000 0.433 160 R N 1.201 121.739 120.500 0.064 0.000 2.075 160 R HA 0.084 4.425 4.340 0.001 0.000 0.232 160 R C 2.241 178.648 176.300 0.178 0.000 1.126 160 R CA 1.113 57.295 56.100 0.137 0.000 0.963 160 R CB -0.487 29.914 30.300 0.169 0.000 0.858 160 R HN 0.342 nan 8.270 nan 0.000 0.435 161 L N -0.684 120.598 121.223 0.099 0.000 2.341 161 L HA 0.148 4.488 4.340 0.001 0.000 0.214 161 L C 2.151 179.035 176.870 0.023 0.000 1.115 161 L CA 0.732 55.569 54.840 -0.004 0.000 0.820 161 L CB -0.324 41.752 42.059 0.027 0.000 0.944 161 L HN 0.225 nan 8.230 nan 0.000 0.452 162 A N 0.184 123.023 122.820 0.031 0.000 1.969 162 A HA -0.042 4.279 4.320 0.001 0.000 0.218 162 A C 2.215 179.814 177.584 0.025 0.000 1.169 162 A CA 1.461 53.505 52.037 0.011 0.000 0.635 162 A CB -0.379 18.605 19.000 -0.026 0.000 0.810 162 A HN 0.340 nan 8.150 nan 0.000 0.445 163 A N -0.792 122.058 122.820 0.048 0.000 2.278 163 A HA 0.627 4.947 4.320 0.001 0.000 0.212 163 A C 1.114 178.757 177.584 0.099 0.000 1.213 163 A CA 0.532 52.605 52.037 0.059 0.000 0.840 163 A CB -0.838 18.195 19.000 0.055 0.000 0.866 163 A HN 0.824 nan 8.150 nan 0.000 0.489 164 A N 0.127 123.021 122.820 0.124 0.000 2.371 164 A HA 0.415 4.735 4.320 0.001 0.000 0.257 164 A C -0.099 177.559 177.584 0.123 0.000 1.089 164 A CA -0.321 51.836 52.037 0.201 0.000 0.794 164 A CB 0.158 19.256 19.000 0.163 0.000 1.029 164 A HN 0.292 nan 8.150 nan 0.000 0.488 165 D N 2.140 122.624 120.400 0.139 0.000 2.317 165 D HA 0.245 4.885 4.640 0.001 0.000 0.252 165 D C -1.593 174.755 176.300 0.080 0.000 1.174 165 D CA -1.692 52.360 54.000 0.087 0.000 0.866 165 D CB 1.249 42.092 40.800 0.072 0.000 1.127 165 D HN 0.112 nan 8.370 nan 0.000 0.467 166 P HA -0.194 nan 4.420 nan 0.000 0.214 166 P C 1.169 178.494 177.300 0.041 0.000 1.169 166 P CA 1.412 64.535 63.100 0.038 0.000 0.908 166 P CB 0.323 32.039 31.700 0.028 0.000 0.791 167 Q N -0.860 118.962 119.800 0.037 0.000 2.152 167 Q HA -0.166 4.175 4.340 0.001 0.000 0.206 167 Q C 2.190 178.217 176.000 0.044 0.000 0.985 167 Q CA 2.073 57.896 55.803 0.032 0.000 0.863 167 Q CB -1.419 27.334 28.738 0.025 0.000 0.904 167 Q HN 0.187 nan 8.270 nan 0.000 0.422 168 A N -0.255 122.604 122.820 0.065 0.000 1.902 168 A HA -0.168 4.153 4.320 0.001 0.000 0.217 168 A C 2.038 179.689 177.584 0.112 0.000 1.181 168 A CA 1.327 53.416 52.037 0.088 0.000 0.623 168 A CB -0.674 18.400 19.000 0.123 0.000 0.818 168 A HN 0.387 nan 8.150 nan 0.000 0.443 169 L N -0.689 120.599 121.223 0.108 0.000 2.027 169 L HA -0.189 4.151 4.340 0.001 0.000 0.206 169 L C 2.613 179.510 176.870 0.045 0.000 1.074 169 L CA 1.903 56.788 54.840 0.075 0.000 0.745 169 L CB -0.450 41.616 42.059 0.013 0.000 0.898 169 L HN 0.492 nan 8.230 nan 0.000 0.433 170 K N 0.764 121.184 120.400 0.033 0.000 2.020 170 K HA -0.251 4.069 4.320 0.001 0.000 0.212 170 K C 2.036 178.648 176.600 0.020 0.000 1.050 170 K CA 1.765 58.064 56.287 0.020 0.000 0.929 170 K CB -0.255 32.255 32.500 0.016 0.000 0.714 170 K HN 0.257 nan 8.250 nan 0.000 0.443 171 A N 1.054 123.889 122.820 0.026 0.000 2.194 171 A HA -0.122 4.199 4.320 0.001 0.000 0.220 171 A C 1.946 179.543 177.584 0.022 0.000 1.162 171 A CA 1.200 53.249 52.037 0.021 0.000 0.674 171 A CB -0.527 18.486 19.000 0.022 0.000 0.789 171 A HN 0.413 nan 8.150 nan 0.000 0.470 172 L N -1.787 119.455 121.223 0.032 0.000 2.492 172 L HA 0.155 4.495 4.340 0.001 0.000 0.223 172 L C 1.362 178.242 176.870 0.016 0.000 1.132 172 L CA 0.699 55.558 54.840 0.032 0.000 0.850 172 L CB -0.049 42.041 42.059 0.053 0.000 0.966 172 L HN 0.612 nan 8.230 nan 0.000 0.454 173 G N 0.991 109.797 108.800 0.010 0.000 2.338 173 G HA2 -0.099 3.861 3.960 0.001 0.000 0.115 173 G HA3 -0.099 3.861 3.960 0.001 0.000 0.115 173 G C -0.295 174.602 174.900 -0.005 0.000 1.053 173 G CA -0.025 45.075 45.100 0.000 0.000 0.733 173 G HN 0.221 nan 8.290 nan 0.000 0.482 174 M N -2.340 117.258 119.600 -0.003 0.000 2.520 174 M HA 0.755 5.236 4.480 0.001 0.000 0.280 174 M C -3.195 173.101 176.300 -0.006 0.000 1.232 174 M CA -2.153 53.143 55.300 -0.007 0.000 0.892 174 M CB 1.234 33.832 32.600 -0.004 0.000 1.728 174 M HN -0.098 nan 8.290 nan 0.000 0.475 175 P HA 0.088 nan 4.420 nan 0.000 0.270 175 P C 0.403 177.701 177.300 -0.003 0.000 1.227 175 P CA -0.506 62.588 63.100 -0.009 0.000 0.788 175 P CB 0.546 32.238 31.700 -0.015 0.000 0.926 176 L N 1.843 123.065 121.223 -0.001 0.000 2.046 176 L HA -0.168 4.173 4.340 0.001 0.000 0.208 176 L C 1.925 178.797 176.870 0.004 0.000 1.077 176 L CA 1.952 56.794 54.840 0.003 0.000 0.747 176 L CB -0.719 41.342 42.059 0.003 0.000 0.896 176 L HN 0.173 nan 8.230 nan 0.000 0.432 177 K N -0.317 120.083 120.400 0.000 0.000 2.074 177 K HA -0.253 4.067 4.320 0.001 0.000 0.209 177 K C 2.312 178.915 176.600 0.005 0.000 1.048 177 K CA 1.641 57.928 56.287 0.000 0.000 0.926 177 K CB -0.382 32.116 32.500 -0.004 0.000 0.713 177 K HN 0.244 nan 8.250 nan 0.000 0.444 178 R N 0.824 121.327 120.500 0.004 0.000 2.070 178 R HA -0.083 4.258 4.340 0.001 0.000 0.232 178 R C 2.235 178.542 176.300 0.012 0.000 1.138 178 R CA 1.841 57.947 56.100 0.009 0.000 0.936 178 R CB -0.835 29.467 30.300 0.003 0.000 0.839 178 R HN 0.226 nan 8.270 nan 0.000 0.429 179 A N 0.438 123.262 122.820 0.006 0.000 1.948 179 A HA -0.247 4.073 4.320 0.001 0.000 0.220 179 A C 2.014 179.606 177.584 0.013 0.000 1.177 179 A CA 2.015 54.053 52.037 0.003 0.000 0.636 179 A CB -0.597 18.407 19.000 0.006 0.000 0.815 179 A HN 0.560 nan 8.150 nan 0.000 0.449 180 E N -0.615 119.596 120.200 0.019 0.000 2.106 180 E HA -0.055 4.295 4.350 0.001 0.000 0.192 180 E C 2.361 178.990 176.600 0.050 0.000 0.984 180 E CA 0.782 57.199 56.400 0.028 0.000 0.806 180 E CB -0.252 29.457 29.700 0.016 0.000 0.750 180 E HN 0.646 nan 8.360 nan 0.000 0.458 181 A N 1.248 124.095 122.820 0.044 0.000 1.877 181 A HA -0.182 4.139 4.320 0.001 0.000 0.216 181 A C 2.179 179.828 177.584 0.108 0.000 1.186 181 A CA 1.078 53.157 52.037 0.071 0.000 0.620 181 A CB -0.729 18.305 19.000 0.056 0.000 0.822 181 A HN 0.148 nan 8.150 nan 0.000 0.443 182 L N -0.720 120.544 121.223 0.068 0.000 2.043 182 L HA -0.230 4.111 4.340 0.001 0.000 0.212 182 L C 2.542 179.474 176.870 0.103 0.000 1.075 182 L CA 1.514 56.394 54.840 0.066 0.000 0.752 182 L CB -0.591 41.470 42.059 0.003 0.000 0.891 182 L HN 0.397 nan 8.230 nan 0.000 0.432 183 I N -1.083 119.530 120.570 0.072 0.000 2.202 183 I HA -0.322 3.849 4.170 0.001 0.000 0.242 183 I C 2.612 178.767 176.117 0.063 0.000 1.091 183 I CA 1.334 62.670 61.300 0.060 0.000 1.368 183 I CB -0.333 37.690 38.000 0.038 0.000 1.058 183 I HN 0.301 nan 8.210 nan 0.000 0.410 184 H N 1.061 120.124 119.070 -0.012 0.000 2.290 184 H HA -0.250 4.306 4.556 0.001 0.000 0.298 184 H C 2.077 177.370 175.328 -0.058 0.000 1.087 184 H CA 2.122 58.126 56.048 -0.073 0.000 1.291 184 H CB -0.254 29.436 29.762 -0.121 0.000 1.369 184 H HN 0.162 nan 8.280 nan 0.000 0.492 185 L N 0.507 121.809 121.223 0.132 0.000 2.051 185 L HA -0.219 4.121 4.340 0.001 0.000 0.214 185 L C 2.510 179.516 176.870 0.228 0.000 1.076 185 L CA 2.192 57.161 54.840 0.216 0.000 0.758 185 L CB -1.142 41.090 42.059 0.287 0.000 0.890 185 L HN 0.481 nan 8.230 nan 0.000 0.433 186 A N -0.711 122.263 122.820 0.256 0.000 1.902 186 A HA -0.261 4.059 4.320 0.001 0.000 0.217 186 A C 2.120 179.640 177.584 -0.107 0.000 1.181 186 A CA 2.132 54.240 52.037 0.118 0.000 0.623 186 A CB -1.002 18.081 19.000 0.139 0.000 0.818 186 A HN 0.714 nan 8.150 nan 0.000 0.443 187 N N 0.044 118.667 118.700 -0.127 0.000 2.069 187 N HA -0.148 4.592 4.740 0.001 0.000 0.191 187 N C 2.022 177.416 175.510 -0.192 0.000 1.031 187 N CA 1.093 54.038 53.050 -0.174 0.000 0.852 187 N CB -0.275 38.080 38.487 -0.219 0.000 1.018 187 N HN 0.495 nan 8.380 nan 0.000 0.423 188 A N 1.232 123.889 122.820 -0.272 0.000 1.948 188 A HA -0.112 4.208 4.320 0.001 0.000 0.220 188 A C 2.310 179.884 177.584 -0.017 0.000 1.177 188 A CA 1.833 53.769 52.037 -0.169 0.000 0.636 188 A CB -0.755 18.137 19.000 -0.181 0.000 0.815 188 A HN 0.397 nan 8.150 nan 0.000 0.449 189 A N -0.444 122.359 122.820 -0.028 0.000 1.930 189 A HA 0.016 4.336 4.320 0.001 0.000 0.217 189 A C 2.145 179.668 177.584 -0.101 0.000 1.175 189 A CA 1.377 53.379 52.037 -0.058 0.000 0.627 189 A CB -0.522 18.302 19.000 -0.293 0.000 0.815 189 A HN 0.472 nan 8.150 nan 0.000 0.443 190 L N -0.165 120.978 121.223 -0.133 0.000 2.093 190 L HA -0.157 4.183 4.340 0.001 0.000 0.208 190 L C 1.897 178.733 176.870 -0.057 0.000 1.085 190 L CA 1.618 56.397 54.840 -0.102 0.000 0.755 190 L CB -0.402 41.596 42.059 -0.102 0.000 0.904 190 L HN 0.690 nan 8.230 nan 0.000 0.435 191 E N -0.188 119.983 120.200 -0.048 0.000 2.411 191 E HA 0.191 4.541 4.350 0.001 0.000 0.204 191 E C 1.002 177.605 176.600 0.004 0.000 1.059 191 E CA 0.297 56.682 56.400 -0.024 0.000 1.112 191 E CB 0.103 29.784 29.700 -0.032 0.000 1.168 191 E HN 0.260 nan 8.360 nan 0.000 0.445 192 G N 1.359 110.168 108.800 0.015 0.000 2.337 192 G HA2 -0.371 3.589 3.960 0.001 0.000 0.290 192 G HA3 -0.371 3.589 3.960 0.001 0.000 0.290 192 G C 0.811 175.757 174.900 0.077 0.000 1.003 192 G CA 1.141 46.269 45.100 0.046 0.000 0.825 192 G HN 0.437 nan 8.290 nan 0.000 0.509 193 T N -1.158 113.454 114.554 0.097 0.000 3.107 193 T HA 0.350 4.700 4.350 0.001 0.000 0.249 193 T C 0.787 175.642 174.700 0.257 0.000 1.096 193 T CA 0.560 62.752 62.100 0.153 0.000 1.012 193 T CB -0.131 68.817 68.868 0.134 0.000 0.977 193 T HN 0.505 nan 8.240 nan 0.000 0.527 194 L N 3.217 124.591 121.223 0.251 0.000 2.276 194 L HA 0.532 4.873 4.340 0.001 0.000 0.286 194 L C -2.660 174.394 176.870 0.307 0.000 1.024 194 L CA -2.292 52.733 54.840 0.308 0.000 0.826 194 L CB 1.165 43.420 42.059 0.327 0.000 1.211 194 L HN -0.199 nan 8.230 nan 0.000 0.422 195 P HA 0.066 nan 4.420 nan 0.000 0.258 195 P C 0.296 177.870 177.300 0.457 0.000 1.187 195 P CA 0.257 63.520 63.100 0.271 0.000 0.767 195 P CB 0.387 32.145 31.700 0.098 0.000 0.770 196 M N 1.000 120.757 119.600 0.261 0.000 2.561 196 M HA 0.084 4.565 4.480 0.001 0.000 0.238 196 M C 0.753 177.173 176.300 0.201 0.000 1.131 196 M CA 0.801 56.264 55.300 0.273 0.000 1.046 196 M CB -0.437 32.269 32.600 0.176 0.000 1.532 196 M HN 0.269 nan 8.290 nan 0.000 0.497 197 T N -0.124 114.464 114.554 0.058 0.000 2.894 197 T HA 0.455 4.806 4.350 0.001 0.000 0.309 197 T C -0.863 173.591 174.700 -0.411 0.000 1.208 197 T CA -0.641 61.425 62.100 -0.057 0.000 1.016 197 T CB 1.798 70.637 68.868 -0.049 0.000 1.192 197 T HN 0.145 nan 8.240 nan 0.000 0.491 198 I N 5.964 126.306 120.570 -0.379 0.000 2.828 198 I HA 0.191 4.362 4.170 0.001 0.000 0.292 198 I C -1.560 174.241 176.117 -0.526 0.000 1.206 198 I CA -1.196 59.748 61.300 -0.593 0.000 1.420 198 I CB 0.799 38.684 38.000 -0.192 0.000 1.368 198 I HN 0.514 nan 8.210 nan 0.000 0.556 199 P HA 0.145 nan 4.420 nan 0.000 0.276 199 P C 0.468 177.604 177.300 -0.274 0.000 1.261 199 P CA -0.376 62.459 63.100 -0.442 0.000 0.800 199 P CB 0.803 32.196 31.700 -0.510 0.000 1.066 200 G N 0.128 108.820 108.800 -0.180 0.000 2.408 200 G HA2 -0.155 3.805 3.960 0.001 0.000 0.217 200 G HA3 -0.155 3.805 3.960 0.001 0.000 0.217 200 G C 0.403 175.240 174.900 -0.105 0.000 1.150 200 G CA 0.586 45.613 45.100 -0.120 0.000 0.776 200 G HN 0.571 nan 8.290 nan 0.000 0.542 201 D N 0.245 120.579 120.400 -0.110 0.000 2.485 201 D HA 0.335 4.976 4.640 0.001 0.000 0.256 201 D C 1.567 177.824 176.300 -0.072 0.000 1.141 201 D CA -0.547 53.408 54.000 -0.074 0.000 0.942 201 D CB 1.010 41.779 40.800 -0.052 0.000 1.003 201 D HN -0.062 nan 8.370 nan 0.000 0.507 202 V N 2.591 122.468 119.914 -0.060 0.000 2.380 202 V HA -0.242 3.879 4.120 0.001 0.000 0.251 202 V C 2.237 178.385 176.094 0.090 0.000 1.063 202 V CA 1.581 63.889 62.300 0.014 0.000 1.055 202 V CB -0.339 31.521 31.823 0.062 0.000 0.657 202 V HN 0.404 nan 8.190 nan 0.000 0.455 203 E N -0.326 119.901 120.200 0.045 0.000 2.031 203 E HA -0.195 4.155 4.350 0.001 0.000 0.193 203 E C 2.370 179.003 176.600 0.055 0.000 0.994 203 E CA 1.207 57.637 56.400 0.049 0.000 0.800 203 E CB -0.351 29.362 29.700 0.021 0.000 0.752 203 E HN 0.439 nan 8.360 nan 0.000 0.447 204 Q N -0.376 119.443 119.800 0.031 0.000 2.096 204 Q HA -0.138 4.203 4.340 0.001 0.000 0.204 204 Q C 2.094 178.126 176.000 0.054 0.000 0.982 204 Q CA 1.643 57.464 55.803 0.030 0.000 0.850 204 Q CB -0.424 28.318 28.738 0.007 0.000 0.901 204 Q HN 0.318 nan 8.270 nan 0.000 0.422 205 A N 0.302 123.160 122.820 0.062 0.000 1.933 205 A HA -0.161 4.160 4.320 0.001 0.000 0.218 205 A C 2.157 179.889 177.584 0.247 0.000 1.175 205 A CA 1.514 53.628 52.037 0.129 0.000 0.628 205 A CB -0.474 18.529 19.000 0.005 0.000 0.814 205 A HN 0.352 nan 8.150 nan 0.000 0.444 206 M N -1.030 118.720 119.600 0.249 0.000 2.175 206 M HA -0.130 4.350 4.480 0.001 0.000 0.264 206 M C 2.280 178.618 176.300 0.063 0.000 1.063 206 M CA 1.842 57.239 55.300 0.161 0.000 1.119 206 M CB -0.303 32.375 32.600 0.130 0.000 1.377 206 M HN 0.484 nan 8.290 nan 0.000 0.415 207 K N 0.060 120.498 120.400 0.063 0.000 2.026 207 K HA -0.141 4.180 4.320 0.001 0.000 0.208 207 K C 1.740 178.363 176.600 0.038 0.000 1.048 207 K CA 1.829 58.143 56.287 0.044 0.000 0.929 207 K CB -0.048 32.478 32.500 0.044 0.000 0.713 207 K HN 0.205 nan 8.250 nan 0.000 0.439 208 T N 1.898 116.479 114.554 0.044 0.000 2.759 208 T HA -0.112 4.238 4.350 0.001 0.000 0.269 208 T C 1.714 176.393 174.700 -0.034 0.000 1.042 208 T CA 1.165 63.294 62.100 0.050 0.000 1.140 208 T CB -0.087 68.822 68.868 0.068 0.000 0.864 208 T HN 0.178 nan 8.240 nan 0.000 0.455 209 L N 0.680 121.805 121.223 -0.164 0.000 2.131 209 L HA -0.104 4.236 4.340 0.001 0.000 0.210 209 L C 2.699 179.432 176.870 -0.228 0.000 1.092 209 L CA 1.268 55.816 54.840 -0.488 0.000 0.759 209 L CB -0.542 41.280 42.059 -0.395 0.000 0.903 209 L HN 0.331 nan 8.230 nan 0.000 0.435 210 Q N -0.704 119.063 119.800 -0.055 0.000 2.437 210 Q HA -0.139 4.202 4.340 0.001 0.000 0.210 210 Q C 1.928 177.976 176.000 0.080 0.000 0.972 210 Q CA 1.621 57.437 55.803 0.021 0.000 0.903 210 Q CB -0.038 28.718 28.738 0.030 0.000 0.967 210 Q HN 0.609 nan 8.270 nan 0.000 0.486 211 T N -2.620 112.015 114.554 0.135 0.000 3.081 211 T HA 0.051 4.401 4.350 0.001 0.000 0.255 211 T C 0.328 175.163 174.700 0.225 0.000 1.113 211 T CA -0.252 61.944 62.100 0.161 0.000 1.082 211 T CB -0.021 68.949 68.868 0.169 0.000 0.939 211 T HN -0.107 nan 8.240 nan 0.000 0.506 212 F N 4.117 124.041 119.950 -0.043 0.000 2.529 212 F HA 0.344 4.871 4.527 0.001 0.000 0.365 212 F C -1.865 173.811 175.800 -0.206 0.000 1.102 212 F CA -3.100 54.818 58.000 -0.137 0.000 1.271 212 F CB 0.351 39.339 39.000 -0.020 0.000 1.120 212 F HN 0.032 nan 8.300 nan 0.000 0.579 213 P HA 0.162 nan 4.420 nan 0.000 0.271 213 P C 0.523 177.794 177.300 -0.048 0.000 1.226 213 P CA 0.491 63.486 63.100 -0.174 0.000 0.765 213 P CB 0.900 32.431 31.700 -0.282 0.000 0.835 214 G N 3.003 111.803 108.800 -0.000 0.000 2.157 214 G HA2 -0.204 3.757 3.960 0.001 0.000 0.248 214 G HA3 -0.204 3.757 3.960 0.001 0.000 0.248 214 G C -0.032 174.906 174.900 0.063 0.000 0.979 214 G CA -0.291 44.828 45.100 0.030 0.000 0.650 214 G HN 0.540 nan 8.290 nan 0.000 0.529 215 I N 1.415 122.029 120.570 0.073 0.000 2.411 215 I HA 0.564 4.734 4.170 0.001 0.000 0.284 215 I C 0.973 177.132 176.117 0.071 0.000 1.012 215 I CA -0.373 60.972 61.300 0.076 0.000 1.119 215 I CB 1.411 39.444 38.000 0.055 0.000 1.261 215 I HN 0.145 nan 8.210 nan 0.000 0.448 216 G N 4.243 113.102 108.800 0.099 0.000 2.642 216 G HA2 0.322 4.282 3.960 0.001 0.000 0.291 216 G HA3 0.322 4.282 3.960 0.001 0.000 0.291 216 G C 0.623 175.589 174.900 0.109 0.000 1.345 216 G CA -0.472 44.688 45.100 0.101 0.000 1.043 216 G HN 0.636 nan 8.290 nan 0.000 0.528 217 R N -1.517 119.052 120.500 0.114 0.000 2.081 217 R HA -0.115 4.225 4.340 0.001 0.000 0.235 217 R C 2.161 178.532 176.300 0.118 0.000 1.131 217 R CA 1.794 57.953 56.100 0.098 0.000 0.960 217 R CB -0.346 30.011 30.300 0.095 0.000 0.856 217 R HN 0.658 nan 8.270 nan 0.000 0.436 218 W N 1.030 122.351 121.300 0.036 0.000 2.335 218 W HA -0.191 4.469 4.660 0.001 0.000 0.311 218 W C 1.894 178.462 176.519 0.080 0.000 1.213 218 W CA 2.325 59.699 57.345 0.048 0.000 1.274 218 W CB -0.521 28.959 29.460 0.033 0.000 1.148 218 W HN 0.001 nan 8.180 nan 0.000 0.498 219 T N 0.503 115.219 114.554 0.270 0.000 2.788 219 T HA -0.178 4.173 4.350 0.001 0.000 0.268 219 T C 1.925 176.594 174.700 -0.051 0.000 1.044 219 T CA 1.862 64.036 62.100 0.122 0.000 1.139 219 T CB -0.928 68.081 68.868 0.235 0.000 0.867 219 T HN 0.275 nan 8.240 nan 0.000 0.454 220 A N 2.176 124.968 122.820 -0.047 0.000 1.873 220 A HA -0.128 4.192 4.320 0.001 0.000 0.215 220 A C 2.190 179.703 177.584 -0.119 0.000 1.186 220 A CA 1.664 53.651 52.037 -0.082 0.000 0.616 220 A CB -0.848 18.121 19.000 -0.052 0.000 0.823 220 A HN 0.593 nan 8.150 nan 0.000 0.442 221 N N -1.781 116.833 118.700 -0.144 0.000 2.043 221 N HA -0.225 4.516 4.740 0.001 0.000 0.193 221 N C 1.818 177.171 175.510 -0.262 0.000 1.037 221 N CA 1.724 54.665 53.050 -0.181 0.000 0.851 221 N CB -0.340 38.038 38.487 -0.181 0.000 1.027 221 N HN 0.572 nan 8.380 nan 0.000 0.422 222 Y N 1.013 120.981 120.300 -0.553 0.000 2.224 222 Y HA -0.205 4.345 4.550 0.001 0.000 0.289 222 Y C 2.090 177.768 175.900 -0.370 0.000 1.146 222 Y CA 1.108 58.871 58.100 -0.562 0.000 1.182 222 Y CB -0.528 37.346 38.460 -0.976 0.000 0.983 222 Y HN 0.045 nan 8.280 nan 0.000 0.524 223 F N 0.324 119.984 119.950 -0.484 0.000 2.113 223 F HA -0.099 4.428 4.527 0.001 0.000 0.297 223 F C 2.341 177.682 175.800 -0.764 0.000 1.103 223 F CA 1.628 59.271 58.000 -0.596 0.000 1.248 223 F CB -0.970 37.702 39.000 -0.548 0.000 0.999 223 F HN 0.021 nan 8.300 nan 0.000 0.475 224 A N 0.441 122.793 122.820 -0.779 0.000 1.940 224 A HA -0.177 4.143 4.320 0.001 0.000 0.219 224 A C 2.162 179.455 177.584 -0.485 0.000 1.176 224 A CA 1.814 53.391 52.037 -0.767 0.000 0.631 224 A CB -1.310 17.544 19.000 -0.243 0.000 0.814 224 A HN 0.533 nan 8.150 nan 0.000 0.446 225 L N -0.651 120.309 121.223 -0.439 0.000 1.976 225 L HA -0.135 4.206 4.340 0.001 0.000 0.209 225 L C 2.517 179.129 176.870 -0.430 0.000 1.071 225 L CA 1.982 56.600 54.840 -0.370 0.000 0.746 225 L CB -0.316 41.539 42.059 -0.339 0.000 0.890 225 L HN 0.273 nan 8.230 nan 0.000 0.432 226 R N -0.925 119.222 120.500 -0.588 0.000 2.090 226 R HA 0.128 4.469 4.340 0.001 0.000 0.219 226 R C 2.146 178.126 176.300 -0.533 0.000 1.100 226 R CA 0.913 56.695 56.100 -0.530 0.000 0.991 226 R CB -0.881 29.052 30.300 -0.611 0.000 0.893 226 R HN 0.538 nan 8.270 nan 0.000 0.443 227 G N 0.300 108.604 108.800 -0.827 0.000 2.402 227 G HA2 -0.201 3.760 3.960 0.001 0.000 0.216 227 G HA3 -0.201 3.760 3.960 0.001 0.000 0.216 227 G C 0.741 175.294 174.900 -0.577 0.000 1.162 227 G CA 0.352 44.864 45.100 -0.981 0.000 0.777 227 G HN 0.290 nan 8.290 nan 0.000 0.539 228 W N -0.584 120.384 121.300 -0.555 0.000 3.058 228 W HA 0.358 5.019 4.660 0.001 0.000 0.306 228 W C 0.881 177.252 176.519 -0.247 0.000 1.188 228 W CA -0.338 56.807 57.345 -0.333 0.000 1.651 228 W CB -0.230 29.061 29.460 -0.281 0.000 1.051 228 W HN 0.283 nan 8.180 nan 0.000 0.592 229 Q N -0.757 118.981 119.800 -0.104 0.000 2.487 229 Q HA -0.155 4.186 4.340 0.001 0.000 0.279 229 Q C 0.277 176.235 176.000 -0.070 0.000 1.228 229 Q CA 0.905 56.632 55.803 -0.127 0.000 0.873 229 Q CB -2.115 26.565 28.738 -0.096 0.000 1.260 229 Q HN 0.146 nan 8.270 nan 0.000 0.471 230 A N 0.579 123.377 122.820 -0.036 0.000 2.524 230 A HA 0.223 4.543 4.320 0.001 0.000 0.250 230 A C 0.969 178.517 177.584 -0.060 0.000 1.078 230 A CA 0.030 52.069 52.037 0.003 0.000 0.761 230 A CB 0.420 19.457 19.000 0.061 0.000 1.012 230 A HN 0.179 nan 8.150 nan 0.000 0.500 231 K N 1.319 121.716 120.400 -0.006 0.000 2.404 231 K HA 0.031 4.351 4.320 0.001 0.000 0.194 231 K C -0.196 176.440 176.600 0.060 0.000 1.023 231 K CA 0.562 56.861 56.287 0.019 0.000 1.094 231 K CB 0.288 32.988 32.500 0.333 0.000 0.841 231 K HN 0.731 nan 8.250 nan 0.000 0.523 232 D N 1.040 121.445 120.400 0.008 0.000 2.891 232 D HA 0.046 4.686 4.640 0.001 0.000 0.312 232 D C -0.872 175.447 176.300 0.031 0.000 1.354 232 D CA -0.332 53.674 54.000 0.011 0.000 0.838 232 D CB 0.326 41.081 40.800 -0.076 0.000 1.117 232 D HN -0.120 nan 8.370 nan 0.000 0.473 233 V N -1.860 118.071 119.914 0.028 0.000 2.667 233 V HA 0.755 4.876 4.120 0.001 0.000 0.308 233 V C -0.695 175.463 176.094 0.107 0.000 1.048 233 V CA -0.859 61.464 62.300 0.038 0.000 0.928 233 V CB 1.729 33.531 31.823 -0.035 0.000 1.004 233 V HN -0.023 nan 8.190 nan 0.000 0.444 234 F N 3.141 123.046 119.950 -0.076 0.000 2.593 234 F HA 0.816 5.344 4.527 0.001 0.000 0.320 234 F C -0.729 175.003 175.800 -0.114 0.000 1.060 234 F CA -1.220 56.725 58.000 -0.092 0.000 0.940 234 F CB 2.344 41.335 39.000 -0.014 0.000 1.268 234 F HN 0.436 nan 8.300 nan 0.000 0.475 235 L N 6.220 127.173 121.223 -0.449 0.000 2.506 235 L HA 0.380 4.720 4.340 0.001 0.000 0.247 235 L C -1.811 175.005 176.870 -0.090 0.000 1.141 235 L CA -1.532 53.161 54.840 -0.245 0.000 0.973 235 L CB 0.612 42.475 42.059 -0.328 0.000 1.319 235 L HN 0.326 nan 8.230 nan 0.000 0.455 236 P HA -0.059 nan 4.420 nan 0.000 0.239 236 P C 0.112 177.494 177.300 0.136 0.000 1.184 236 P CA 0.839 64.021 63.100 0.136 0.000 0.760 236 P CB 0.569 32.355 31.700 0.143 0.000 0.884 237 D N -0.354 120.163 120.400 0.195 0.000 2.369 237 D HA 0.033 4.674 4.640 0.001 0.000 0.211 237 D C 0.198 176.684 176.300 0.309 0.000 1.077 237 D CA 0.122 54.265 54.000 0.239 0.000 0.842 237 D CB 0.101 41.062 40.800 0.269 0.000 0.947 237 D HN 0.226 nan 8.370 nan 0.000 0.509 238 D N -0.253 120.374 120.400 0.379 0.000 2.389 238 D HA -0.091 4.550 4.640 0.001 0.000 0.247 238 D C 1.226 177.714 176.300 0.313 0.000 1.128 238 D CA -0.295 53.962 54.000 0.427 0.000 0.884 238 D CB 0.935 42.082 40.800 0.579 0.000 1.194 238 D HN -0.153 nan 8.370 nan 0.000 0.441 239 Y N 3.773 124.113 120.300 0.065 0.000 2.040 239 Y HA -0.239 4.312 4.550 0.001 0.000 0.275 239 Y C 1.691 177.656 175.900 0.107 0.000 1.171 239 Y CA 1.773 59.890 58.100 0.028 0.000 1.123 239 Y CB -0.719 37.699 38.460 -0.070 0.000 0.963 239 Y HN 0.559 nan 8.280 nan 0.000 0.493 240 L N -0.007 121.306 121.223 0.150 0.000 2.046 240 L HA -0.196 4.145 4.340 0.001 0.000 0.208 240 L C 2.229 179.222 176.870 0.204 0.000 1.077 240 L CA 1.542 56.419 54.840 0.060 0.000 0.747 240 L CB -0.992 41.141 42.059 0.124 0.000 0.896 240 L HN 0.299 nan 8.230 nan 0.000 0.432 241 I N -0.151 120.622 120.570 0.338 0.000 2.264 241 I HA -0.311 3.860 4.170 0.001 0.000 0.248 241 I C 2.419 178.765 176.117 0.381 0.000 1.111 241 I CA 1.414 62.917 61.300 0.338 0.000 1.382 241 I CB -1.183 36.934 38.000 0.195 0.000 1.060 241 I HN 0.379 nan 8.210 nan 0.000 0.418 242 K N 0.301 120.849 120.400 0.248 0.000 2.097 242 K HA -0.190 4.131 4.320 0.001 0.000 0.206 242 K C 2.065 178.773 176.600 0.180 0.000 1.049 242 K CA 1.169 57.583 56.287 0.212 0.000 0.933 242 K CB -0.161 32.426 32.500 0.144 0.000 0.717 242 K HN 0.447 nan 8.250 nan 0.000 0.442 243 Q N 0.095 119.944 119.800 0.083 0.000 2.167 243 Q HA -0.041 4.300 4.340 0.001 0.000 0.202 243 Q C 1.982 178.042 176.000 0.099 0.000 0.970 243 Q CA 0.825 56.645 55.803 0.028 0.000 0.855 243 Q CB 0.146 28.827 28.738 -0.096 0.000 0.911 243 Q HN 0.156 nan 8.270 nan 0.000 0.438 244 R N -0.297 120.312 120.500 0.183 0.000 2.189 244 R HA -0.012 4.329 4.340 0.001 0.000 0.218 244 R C 0.127 176.463 176.300 0.061 0.000 1.074 244 R CA 0.749 56.955 56.100 0.176 0.000 0.991 244 R CB 0.194 30.619 30.300 0.208 0.000 0.883 244 R HN 0.175 nan 8.270 nan 0.000 0.457 245 F N 1.233 121.303 119.950 0.200 0.000 2.471 245 F HA 0.348 4.876 4.527 0.001 0.000 0.318 245 F C -2.139 173.707 175.800 0.077 0.000 1.308 245 F CA -2.866 55.220 58.000 0.142 0.000 1.162 245 F CB 0.898 39.987 39.000 0.147 0.000 1.383 245 F HN -0.271 nan 8.300 nan 0.000 0.552 246 P HA 0.012 nan 4.420 nan 0.000 0.259 246 P C 1.056 178.416 177.300 0.101 0.000 1.163 246 P CA 1.412 64.572 63.100 0.098 0.000 0.760 246 P CB 0.531 32.256 31.700 0.042 0.000 0.762 247 G N 2.415 111.269 108.800 0.088 0.000 2.228 247 G HA2 -0.341 3.619 3.960 0.001 0.000 0.270 247 G HA3 -0.341 3.619 3.960 0.001 0.000 0.270 247 G C 0.272 175.223 174.900 0.086 0.000 0.976 247 G CA 0.192 45.337 45.100 0.075 0.000 0.636 247 G HN 0.470 nan 8.290 nan 0.000 0.542 248 M N 1.750 121.422 119.600 0.120 0.000 2.250 248 M HA 0.422 4.903 4.480 0.001 0.000 0.344 248 M C 1.264 177.613 176.300 0.082 0.000 1.150 248 M CA 0.355 55.719 55.300 0.108 0.000 1.147 248 M CB 0.984 33.673 32.600 0.147 0.000 1.498 248 M HN 0.371 nan 8.290 nan 0.000 0.461 249 T N -0.705 113.883 114.554 0.056 0.000 2.899 249 T HA 0.318 4.668 4.350 0.001 0.000 0.284 249 T C -2.179 172.539 174.700 0.030 0.000 1.004 249 T CA -1.767 60.360 62.100 0.046 0.000 1.043 249 T CB 0.890 69.781 68.868 0.038 0.000 1.013 249 T HN 0.365 nan 8.240 nan 0.000 0.518 250 P HA -0.154 nan 4.420 nan 0.000 0.216 250 P C 1.638 178.947 177.300 0.015 0.000 1.154 250 P CA 1.864 64.986 63.100 0.036 0.000 0.865 250 P CB -0.273 31.460 31.700 0.056 0.000 0.789 251 A N -0.761 122.069 122.820 0.016 0.000 1.930 251 A HA -0.245 4.076 4.320 0.001 0.000 0.217 251 A C 2.224 179.804 177.584 -0.007 0.000 1.175 251 A CA 1.517 53.558 52.037 0.006 0.000 0.627 251 A CB -1.186 17.821 19.000 0.011 0.000 0.815 251 A HN 0.213 nan 8.150 nan 0.000 0.443 252 Q N -0.476 119.325 119.800 0.001 0.000 2.079 252 Q HA -0.086 4.255 4.340 0.001 0.000 0.200 252 Q C 2.028 178.015 176.000 -0.022 0.000 0.974 252 Q CA 1.472 57.281 55.803 0.011 0.000 0.840 252 Q CB -0.310 28.451 28.738 0.038 0.000 0.898 252 Q HN 0.739 nan 8.270 nan 0.000 0.430 253 I N 0.408 120.913 120.570 -0.107 0.000 2.142 253 I HA -0.299 3.871 4.170 0.001 0.000 0.240 253 I C 2.660 178.637 176.117 -0.233 0.000 1.078 253 I CA 1.211 62.310 61.300 -0.335 0.000 1.343 253 I CB -0.323 37.430 38.000 -0.412 0.000 1.046 253 I HN 0.156 nan 8.210 nan 0.000 0.405 254 R N 1.078 121.512 120.500 -0.110 0.000 2.105 254 R HA -0.225 4.115 4.340 0.001 0.000 0.239 254 R C 2.415 178.644 176.300 -0.118 0.000 1.135 254 R CA 1.612 57.660 56.100 -0.086 0.000 0.967 254 R CB -0.160 30.131 30.300 -0.014 0.000 0.861 254 R HN 0.159 nan 8.270 nan 0.000 0.442 255 R N -0.929 119.522 120.500 -0.081 0.000 2.075 255 R HA -0.169 4.172 4.340 0.001 0.000 0.232 255 R C 2.043 178.267 176.300 -0.127 0.000 1.126 255 R CA 1.740 57.789 56.100 -0.085 0.000 0.963 255 R CB -0.517 29.757 30.300 -0.044 0.000 0.858 255 R HN 0.308 nan 8.270 nan 0.000 0.435 256 Y N 0.255 120.419 120.300 -0.226 0.000 2.145 256 Y HA -0.137 4.413 4.550 0.001 0.000 0.286 256 Y C 1.985 177.569 175.900 -0.526 0.000 1.145 256 Y CA 1.544 59.481 58.100 -0.271 0.000 1.148 256 Y CB -0.474 37.929 38.460 -0.096 0.000 0.981 256 Y HN 0.158 nan 8.280 nan 0.000 0.507 257 A N 0.194 122.819 122.820 -0.324 0.000 2.131 257 A HA -0.199 4.121 4.320 0.001 0.000 0.220 257 A C 1.953 179.292 177.584 -0.407 0.000 1.158 257 A CA 1.647 53.358 52.037 -0.543 0.000 0.665 257 A CB -0.713 17.681 19.000 -1.010 0.000 0.795 257 A HN 0.680 nan 8.150 nan 0.000 0.460 258 E N -0.098 119.896 120.200 -0.345 0.000 2.267 258 E HA -0.245 4.106 4.350 0.001 0.000 0.197 258 E C 2.040 178.471 176.600 -0.282 0.000 0.998 258 E CA 1.214 57.467 56.400 -0.246 0.000 0.830 258 E CB -0.253 29.325 29.700 -0.203 0.000 0.751 258 E HN 0.871 nan 8.360 nan 0.000 0.491 259 R N 0.356 120.554 120.500 -0.502 0.000 2.285 259 R HA -0.096 4.245 4.340 0.001 0.000 0.213 259 R C 1.057 177.164 176.300 -0.321 0.000 1.068 259 R CA 0.828 56.627 56.100 -0.503 0.000 1.004 259 R CB -0.102 29.736 30.300 -0.771 0.000 0.873 259 R HN 0.214 nan 8.270 nan 0.000 0.467 260 W N 2.069 123.338 121.300 -0.053 0.000 3.220 260 W HA 0.299 4.960 4.660 0.001 0.000 0.328 260 W C 0.307 176.828 176.519 0.004 0.000 1.205 260 W CA -1.101 56.252 57.345 0.013 0.000 1.773 260 W CB -0.124 29.365 29.460 0.047 0.000 1.086 260 W HN 0.020 nan 8.180 nan 0.000 0.622 261 K N 3.316 123.767 120.400 0.086 0.000 2.469 261 K HA -0.050 4.271 4.320 0.001 0.000 0.274 261 K C -1.238 175.294 176.600 -0.113 0.000 0.983 261 K CA -0.373 55.892 56.287 -0.036 0.000 0.974 261 K CB 1.201 33.649 32.500 -0.085 0.000 0.913 261 K HN -0.206 nan 8.250 nan 0.000 0.493 262 P HA 0.077 nan 4.420 nan 0.000 0.254 262 P C -0.958 175.955 177.300 -0.644 0.000 1.494 262 P CA -0.044 62.725 63.100 -0.551 0.000 0.961 262 P CB -0.160 31.096 31.700 -0.740 0.000 1.493 263 W N -0.042 121.344 121.300 0.144 0.000 2.390 263 W HA 0.434 5.095 4.660 0.001 0.000 0.397 263 W C 1.638 178.276 176.519 0.198 0.000 0.839 263 W CA -0.673 56.795 57.345 0.205 0.000 2.576 263 W CB 0.199 29.794 29.460 0.226 0.000 1.346 263 W HN -0.149 nan 8.180 nan 0.000 0.708 264 R N 0.025 120.703 120.500 0.298 0.000 2.139 264 R HA -0.155 4.185 4.340 0.001 0.000 0.243 264 R C 2.022 178.480 176.300 0.264 0.000 1.145 264 R CA 1.795 58.083 56.100 0.314 0.000 0.976 264 R CB -0.227 30.225 30.300 0.253 0.000 0.866 264 R HN 0.096 nan 8.270 nan 0.000 0.449 265 S N -0.220 115.540 115.700 0.101 0.000 2.368 265 S HA -0.142 4.329 4.470 0.001 0.000 0.225 265 S C 1.517 176.007 174.600 -0.184 0.000 1.030 265 S CA 1.207 59.336 58.200 -0.119 0.000 0.999 265 S CB -0.246 62.786 63.200 -0.280 0.000 0.844 265 S HN 0.326 nan 8.310 nan 0.000 0.459 266 Y N 1.682 121.997 120.300 0.026 0.000 2.200 266 Y HA -0.001 4.549 4.550 0.001 0.000 0.290 266 Y C 2.647 178.525 175.900 -0.038 0.000 1.137 266 Y CA 0.431 58.498 58.100 -0.055 0.000 1.163 266 Y CB -0.979 37.462 38.460 -0.033 0.000 0.988 266 Y HN 0.246 nan 8.280 nan 0.000 0.518 267 A N 0.059 122.939 122.820 0.100 0.000 1.908 267 A HA -0.226 4.095 4.320 0.001 0.000 0.218 267 A C 2.240 179.719 177.584 -0.176 0.000 1.181 267 A CA 1.852 53.749 52.037 -0.232 0.000 0.627 267 A CB -1.200 17.506 19.000 -0.489 0.000 0.818 267 A HN 0.448 nan 8.150 nan 0.000 0.445 268 L N -0.135 121.071 121.223 -0.028 0.000 1.989 268 L HA -0.173 4.167 4.340 0.001 0.000 0.211 268 L C 2.353 179.038 176.870 -0.308 0.000 1.071 268 L CA 1.947 56.581 54.840 -0.343 0.000 0.749 268 L CB -0.456 41.233 42.059 -0.616 0.000 0.890 268 L HN 0.428 nan 8.230 nan 0.000 0.431 269 L N -1.232 119.880 121.223 -0.186 0.000 2.079 269 L HA -0.281 4.059 4.340 0.001 0.000 0.210 269 L C 2.513 179.362 176.870 -0.036 0.000 1.081 269 L CA 1.639 56.461 54.840 -0.029 0.000 0.752 269 L CB -0.846 41.084 42.059 -0.214 0.000 0.896 269 L HN 0.430 nan 8.230 nan 0.000 0.433 270 H N -0.623 118.359 119.070 -0.146 0.000 2.389 270 H HA -0.074 4.483 4.556 0.001 0.000 0.299 270 H C 2.299 177.521 175.328 -0.176 0.000 1.081 270 H CA 1.435 57.374 56.048 -0.180 0.000 1.345 270 H CB 0.106 29.700 29.762 -0.279 0.000 1.393 270 H HN 0.230 nan 8.280 nan 0.000 0.520 271 I N -0.949 119.494 120.570 -0.211 0.000 2.353 271 I HA -0.253 3.917 4.170 0.001 0.000 0.248 271 I C 1.810 177.934 176.117 0.011 0.000 1.119 271 I CA 0.416 61.470 61.300 -0.410 0.000 1.417 271 I CB -0.153 37.443 38.000 -0.674 0.000 1.078 271 I HN 0.382 nan 8.210 nan 0.000 0.421 272 W N 1.121 122.400 121.300 -0.034 0.000 2.353 272 W HA -0.197 4.464 4.660 0.001 0.000 0.319 272 W C 1.723 178.278 176.519 0.059 0.000 1.207 272 W CA 1.041 58.426 57.345 0.067 0.000 1.291 272 W CB -1.005 28.603 29.460 0.248 0.000 1.159 272 W HN 0.101 nan 8.180 nan 0.000 0.478 273 Y N -0.019 120.473 120.300 0.320 0.000 2.740 273 Y HA 0.182 4.732 4.550 0.001 0.000 0.356 273 Y C 0.129 176.135 175.900 0.176 0.000 1.101 273 Y CA 0.534 58.794 58.100 0.267 0.000 1.477 273 Y CB -0.495 38.249 38.460 0.473 0.000 1.296 273 Y HN -0.359 nan 8.280 nan 0.000 0.507 274 T N 0.233 114.908 114.554 0.202 0.000 3.198 274 T HA 0.089 4.440 4.350 0.001 0.000 0.352 274 T C -0.449 174.357 174.700 0.175 0.000 1.197 274 T CA -0.807 61.402 62.100 0.183 0.000 1.427 274 T CB 0.170 69.149 68.868 0.185 0.000 0.983 274 T HN 0.385 nan 8.240 nan 0.000 0.560 275 E N 1.336 121.604 120.200 0.115 0.000 2.384 275 E HA 0.430 4.780 4.350 0.001 0.000 0.266 275 E C 1.256 177.919 176.600 0.104 0.000 1.012 275 E CA 0.706 57.156 56.400 0.084 0.000 0.901 275 E CB 0.160 29.875 29.700 0.025 0.000 0.967 275 E HN 0.658 nan 8.360 nan 0.000 0.435 276 G N 3.394 112.252 108.800 0.097 0.000 2.175 276 G HA2 -0.320 3.640 3.960 0.001 0.000 0.244 276 G HA3 -0.320 3.640 3.960 0.001 0.000 0.244 276 G C -0.198 174.752 174.900 0.084 0.000 0.982 276 G CA -0.033 45.106 45.100 0.064 0.000 0.641 276 G HN 0.712 nan 8.290 nan 0.000 0.527 277 W N 2.652 123.933 121.300 -0.031 0.000 2.137 277 W HA 0.561 5.221 4.660 0.001 0.000 0.344 277 W C 0.611 177.064 176.519 -0.110 0.000 1.286 277 W CA 0.784 58.100 57.345 -0.048 0.000 1.240 277 W CB 0.476 29.915 29.460 -0.035 0.000 1.141 277 W HN 0.563 nan 8.180 nan 0.000 0.579 278 Q N 5.907 125.054 119.800 -1.089 0.000 2.435 278 Q HA 0.451 4.791 4.340 0.001 0.000 0.282 278 Q C -2.808 172.147 176.000 -1.742 0.000 1.020 278 Q CA -2.161 53.012 55.803 -1.050 0.000 0.820 278 Q CB 2.168 30.621 28.738 -0.475 0.000 1.436 278 Q HN 0.248 nan 8.270 nan 0.000 0.395 279 P HA 0.039 nan 4.420 nan 0.000 0.270 279 P C -0.683 176.424 177.300 -0.322 0.000 1.223 279 P CA 0.049 62.702 63.100 -0.745 0.000 0.785 279 P CB 0.755 32.152 31.700 -0.505 0.000 0.923 280 D N 0.695 121.111 120.400 0.027 0.000 2.414 280 D HA 0.140 4.780 4.640 0.001 0.000 0.259 280 D C 0.610 176.953 176.300 0.072 0.000 1.269 280 D CA -0.035 53.996 54.000 0.052 0.000 1.028 280 D CB 0.576 41.455 40.800 0.131 0.000 1.093 280 D HN 0.393 nan 8.370 nan 0.000 0.545 281 E N 0.000 120.225 120.200 0.041 0.000 2.725 281 E HA 0.000 4.351 4.350 0.001 0.000 0.291 281 E CA 0.000 56.421 56.400 0.034 0.000 0.976 281 E CB 0.000 29.704 29.700 0.008 0.000 0.812 281 E HN 0.000 nan 8.360 nan 0.000 0.440