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 3ebq_1_A DATA FIRST_RESID 5 DATA SEQUENCE NLYPVKLYVY DLSKGLARRL SPIMLGKQLE GIWHTSIVVH KDEFFFGSGG DATA SEQUENCE ISSCPPGGTL LGPPDSVVDV GSTEVTEEIF LEYLSSLGES LFRGEAYNLF DATA SEQUENCE EHNCNTFSNE VAQFLTGRKI PSYITDLPSE VLSTPFGQAL RPLL 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.281 175.510 -0.382 0.000 1.280 5 N CA 0.000 52.896 53.050 -0.257 0.000 0.885 5 N CB 0.000 38.340 38.487 -0.245 0.000 1.341 6 L N 2.021 122.974 121.223 -0.450 0.000 2.329 6 L HA 0.576 4.915 4.340 -0.000 0.000 0.279 6 L C -1.023 175.535 176.870 -0.521 0.000 1.014 6 L CA -0.761 53.859 54.840 -0.366 0.000 0.814 6 L CB 0.953 42.898 42.059 -0.190 0.000 1.257 6 L HN 0.461 nan 8.230 nan 0.000 0.424 7 Y N 2.631 122.872 120.300 -0.098 0.000 2.361 7 Y HA 0.389 4.938 4.550 -0.000 0.000 0.337 7 Y C -2.167 173.620 175.900 -0.188 0.000 0.965 7 Y CA -2.714 55.293 58.100 -0.156 0.000 1.091 7 Y CB 1.497 39.790 38.460 -0.279 0.000 1.182 7 Y HN 0.367 nan 8.280 nan 0.000 0.450 8 P HA 0.103 nan 4.420 nan 0.000 0.271 8 P C -0.730 176.519 177.300 -0.086 0.000 1.216 8 P CA 0.012 63.086 63.100 -0.044 0.000 0.771 8 P CB 1.535 33.223 31.700 -0.019 0.000 0.864 9 V N 4.831 124.692 119.914 -0.089 0.000 2.417 9 V HA 0.358 4.478 4.120 -0.000 0.000 0.291 9 V C 0.347 176.413 176.094 -0.045 0.000 1.024 9 V CA -0.473 61.762 62.300 -0.108 0.000 0.861 9 V CB 1.590 33.329 31.823 -0.140 0.000 0.985 9 V HN 0.461 nan 8.190 nan 0.000 0.436 10 K N 3.726 124.116 120.400 -0.017 0.000 2.318 10 K HA 0.633 4.953 4.320 -0.000 0.000 0.249 10 K C -1.179 175.467 176.600 0.077 0.000 0.942 10 K CA -0.935 55.388 56.287 0.060 0.000 0.808 10 K CB 2.948 35.549 32.500 0.169 0.000 1.189 10 K HN 0.486 nan 8.250 nan 0.000 0.428 11 L N 2.857 124.149 121.223 0.114 0.000 2.276 11 L HA 0.318 4.658 4.340 -0.000 0.000 0.286 11 L C -1.261 175.764 176.870 0.258 0.000 1.024 11 L CA -0.450 54.468 54.840 0.129 0.000 0.826 11 L CB 0.198 42.280 42.059 0.040 0.000 1.211 11 L HN 0.318 nan 8.230 nan 0.000 0.422 12 Y N 4.491 124.806 120.300 0.026 0.000 2.359 12 Y HA 0.396 4.946 4.550 -0.000 0.000 0.334 12 Y C 0.095 175.954 175.900 -0.069 0.000 1.058 12 Y CA -0.591 57.482 58.100 -0.045 0.000 1.244 12 Y CB 1.172 39.666 38.460 0.056 0.000 1.187 12 Y HN 0.259 nan 8.280 nan 0.000 0.510 13 V N 6.078 125.918 119.914 -0.123 0.000 2.448 13 V HA 0.398 4.518 4.120 -0.000 0.000 0.295 13 V C -1.025 175.028 176.094 -0.070 0.000 1.025 13 V CA -1.190 61.101 62.300 -0.015 0.000 0.859 13 V CB 0.978 32.758 31.823 -0.073 0.000 0.988 13 V HN 0.535 nan 8.190 nan 0.000 0.431 14 Y N 1.609 122.097 120.300 0.314 0.000 2.425 14 Y HA 0.465 5.015 4.550 -0.000 0.000 0.344 14 Y C -0.032 176.103 175.900 0.393 0.000 0.969 14 Y CA -1.003 57.290 58.100 0.321 0.000 1.052 14 Y CB 1.747 40.386 38.460 0.299 0.000 1.215 14 Y HN 0.592 nan 8.280 nan 0.000 0.451 15 D N 3.390 124.030 120.400 0.399 0.000 2.393 15 D HA 0.160 4.800 4.640 -0.000 0.000 0.232 15 D C 0.616 176.941 176.300 0.042 0.000 1.192 15 D CA 0.143 54.175 54.000 0.053 0.000 0.882 15 D CB 0.811 41.535 40.800 -0.127 0.000 1.038 15 D HN 0.652 nan 8.370 nan 0.000 0.499 16 L N 2.629 123.866 121.223 0.023 0.000 2.187 16 L HA -0.163 4.177 4.340 -0.000 0.000 0.213 16 L C 2.161 179.007 176.870 -0.041 0.000 1.100 16 L CA 1.227 56.066 54.840 -0.002 0.000 0.765 16 L CB -0.429 41.622 42.059 -0.013 0.000 0.904 16 L HN 0.414 nan 8.230 nan 0.000 0.437 17 S N -1.642 114.007 115.700 -0.085 0.000 2.593 17 S HA -0.031 4.438 4.470 -0.000 0.000 0.217 17 S C 0.858 175.420 174.600 -0.063 0.000 0.966 17 S CA -0.272 57.877 58.200 -0.085 0.000 0.914 17 S CB 0.040 63.164 63.200 -0.126 0.000 0.776 17 S HN 0.257 nan 8.310 nan 0.000 0.523 18 K N 0.739 121.113 120.400 -0.044 0.000 3.077 18 K HA -0.191 4.129 4.320 -0.000 0.000 0.264 18 K C 1.009 177.592 176.600 -0.028 0.000 1.008 18 K CA 0.805 57.082 56.287 -0.016 0.000 0.740 18 K CB -2.563 29.933 32.500 -0.006 0.000 1.273 18 K HN 1.205 nan 8.250 nan 0.000 0.477 19 G N -0.838 107.930 108.800 -0.053 0.000 2.199 19 G HA2 -0.372 3.587 3.960 -0.000 0.000 0.254 19 G HA3 -0.372 3.587 3.960 -0.000 0.000 0.254 19 G C 0.930 175.796 174.900 -0.057 0.000 0.982 19 G CA 0.393 45.465 45.100 -0.047 0.000 0.632 19 G HN 0.312 nan 8.290 nan 0.000 0.529 20 L N 0.361 121.545 121.223 -0.065 0.000 2.093 20 L HA 0.152 4.492 4.340 -0.000 0.000 0.208 20 L C 3.296 180.117 176.870 -0.082 0.000 1.085 20 L CA 1.729 56.532 54.840 -0.062 0.000 0.755 20 L CB -0.602 41.425 42.059 -0.053 0.000 0.904 20 L HN 0.400 nan 8.230 nan 0.000 0.435 21 A N 0.265 123.016 122.820 -0.114 0.000 1.883 21 A HA -0.278 4.041 4.320 -0.000 0.000 0.217 21 A C 2.434 179.959 177.584 -0.098 0.000 1.186 21 A CA 2.004 53.962 52.037 -0.130 0.000 0.624 21 A CB -0.630 18.255 19.000 -0.190 0.000 0.822 21 A HN 0.360 nan 8.150 nan 0.000 0.444 22 R N -0.743 119.707 120.500 -0.085 0.000 2.091 22 R HA -0.176 4.163 4.340 -0.000 0.000 0.238 22 R C 2.453 178.730 176.300 -0.037 0.000 1.136 22 R CA 1.956 58.029 56.100 -0.046 0.000 0.959 22 R CB -0.240 30.044 30.300 -0.027 0.000 0.856 22 R HN 0.547 nan 8.270 nan 0.000 0.437 23 R N -0.128 120.347 120.500 -0.041 0.000 2.062 23 R HA 0.015 4.355 4.340 -0.000 0.000 0.226 23 R C 2.005 178.280 176.300 -0.041 0.000 1.125 23 R CA 1.259 57.339 56.100 -0.033 0.000 0.966 23 R CB 0.016 30.298 30.300 -0.029 0.000 0.861 23 R HN 0.261 nan 8.270 nan 0.000 0.433 24 L N 0.409 121.598 121.223 -0.057 0.000 2.554 24 L HA 0.095 4.435 4.340 -0.000 0.000 0.225 24 L C 2.225 179.039 176.870 -0.094 0.000 1.104 24 L CA 0.362 55.161 54.840 -0.068 0.000 0.866 24 L CB 0.166 42.182 42.059 -0.072 0.000 1.047 24 L HN 0.285 nan 8.230 nan 0.000 0.468 25 S N 0.537 116.178 115.700 -0.097 0.000 2.359 25 S HA -0.090 4.380 4.470 -0.000 0.000 0.224 25 S C -0.500 174.048 174.600 -0.088 0.000 1.035 25 S CA 0.920 59.051 58.200 -0.114 0.000 1.018 25 S CB -1.745 61.400 63.200 -0.092 0.000 0.876 25 S HN 0.190 nan 8.310 nan 0.000 0.448 26 P HA -0.042 nan 4.420 nan 0.000 0.216 26 P C 1.621 178.898 177.300 -0.038 0.000 1.153 26 P CA 0.847 63.925 63.100 -0.036 0.000 0.858 26 P CB -0.114 31.572 31.700 -0.023 0.000 0.789 27 I N -2.166 118.378 120.570 -0.044 0.000 2.406 27 I HA -0.103 4.067 4.170 -0.000 0.000 0.249 27 I C 2.152 178.240 176.117 -0.048 0.000 1.122 27 I CA 1.440 62.720 61.300 -0.033 0.000 1.431 27 I CB -0.409 37.577 38.000 -0.023 0.000 1.087 27 I HN -0.195 nan 8.210 nan 0.000 0.424 28 M N -0.801 118.736 119.600 -0.106 0.000 2.156 28 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 28 M C 1.697 177.883 176.300 -0.190 0.000 1.067 28 M CA 1.691 56.879 55.300 -0.187 0.000 1.131 28 M CB -0.143 32.227 32.600 -0.384 0.000 1.368 28 M HN 0.179 nan 8.290 nan 0.000 0.416 29 L N -1.855 119.266 121.223 -0.170 0.000 2.749 29 L HA 0.349 4.689 4.340 -0.000 0.000 0.242 29 L C 1.198 178.055 176.870 -0.022 0.000 1.103 29 L CA 0.195 54.971 54.840 -0.107 0.000 0.906 29 L CB 0.341 42.314 42.059 -0.144 0.000 1.228 29 L HN 0.545 nan 8.230 nan 0.000 0.517 30 G N 1.033 109.819 108.800 -0.023 0.000 2.143 30 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.248 30 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.248 30 G C 0.023 174.923 174.900 0.001 0.000 0.991 30 G CA 0.649 45.748 45.100 -0.002 0.000 0.689 30 G HN 0.547 nan 8.290 nan 0.000 0.522 31 K N -1.059 119.336 120.400 -0.008 0.000 2.562 31 K HA 0.847 5.167 4.320 -0.000 0.000 0.267 31 K C -0.534 176.064 176.600 -0.003 0.000 0.938 31 K CA -0.073 56.216 56.287 0.004 0.000 0.840 31 K CB 1.033 33.544 32.500 0.018 0.000 1.390 31 K HN 0.888 nan 8.250 nan 0.000 0.428 32 Q N 1.872 121.677 119.800 0.009 0.000 2.349 32 Q HA 0.606 4.946 4.340 -0.000 0.000 0.254 32 Q C -0.958 175.058 176.000 0.026 0.000 0.980 32 Q CA -0.266 55.542 55.803 0.008 0.000 0.924 32 Q CB 0.228 28.973 28.738 0.011 0.000 1.209 32 Q HN 0.588 nan 8.270 nan 0.000 0.445 33 L N 2.767 123.997 121.223 0.013 0.000 2.334 33 L HA 0.476 4.816 4.340 -0.000 0.000 0.273 33 L C 0.868 177.749 176.870 0.020 0.000 1.013 33 L CA -0.818 54.043 54.840 0.036 0.000 0.816 33 L CB 1.615 43.675 42.059 0.002 0.000 1.278 33 L HN 0.547 nan 8.230 nan 0.000 0.431 34 E N 1.122 121.374 120.200 0.088 0.000 2.364 34 E HA 0.255 4.605 4.350 -0.000 0.000 0.196 34 E C 0.500 177.042 176.600 -0.096 0.000 0.990 34 E CA 0.202 56.666 56.400 0.106 0.000 0.886 34 E CB 1.173 31.050 29.700 0.296 0.000 0.866 34 E HN 0.811 nan 8.360 nan 0.000 0.493 35 G N 0.195 108.720 108.800 -0.458 0.000 2.601 35 G HA2 0.403 4.363 3.960 -0.000 0.000 0.291 35 G HA3 0.403 4.363 3.960 -0.000 0.000 0.291 35 G C -1.416 172.787 174.900 -1.161 0.000 1.456 35 G CA -0.719 43.657 45.100 -1.208 0.000 0.804 35 G HN -0.072 nan 8.290 nan 0.000 0.499 36 I N 1.050 121.134 120.570 -0.810 0.000 2.310 36 I HA 0.277 4.447 4.170 -0.000 0.000 0.287 36 I C -0.778 175.183 176.117 -0.260 0.000 1.073 36 I CA -1.053 60.002 61.300 -0.410 0.000 1.216 36 I CB 0.134 38.023 38.000 -0.185 0.000 1.415 36 I HN 0.434 nan 8.210 nan 0.000 0.480 37 W N 5.375 126.753 121.300 0.131 0.000 2.388 37 W HA 0.265 4.925 4.660 -0.000 0.000 0.308 37 W C 0.671 177.298 176.519 0.180 0.000 1.263 37 W CA -0.497 56.936 57.345 0.147 0.000 1.286 37 W CB 0.323 29.841 29.460 0.097 0.000 1.294 37 W HN 0.472 nan 8.180 nan 0.000 0.493 38 H N 2.349 121.647 119.070 0.380 0.000 2.457 38 H HA 0.607 5.163 4.556 -0.000 0.000 0.335 38 H C 0.004 175.574 175.328 0.402 0.000 1.115 38 H CA -0.365 55.865 56.048 0.304 0.000 1.219 38 H CB 1.281 31.138 29.762 0.160 0.000 1.471 38 H HN 0.338 nan 8.280 nan 0.000 0.491 39 T N 1.627 115.963 114.554 -0.364 0.000 2.887 39 T HA 0.708 5.058 4.350 -0.000 0.000 0.292 39 T C -0.746 173.846 174.700 -0.179 0.000 1.087 39 T CA -0.505 61.511 62.100 -0.141 0.000 1.009 39 T CB 1.395 70.276 68.868 0.022 0.000 1.203 39 T HN 0.815 nan 8.240 nan 0.000 0.518 40 S N 0.232 116.019 115.700 0.146 0.000 2.596 40 S HA 0.707 5.177 4.470 -0.000 0.000 0.270 40 S C -1.355 173.402 174.600 0.261 0.000 1.155 40 S CA -1.095 57.290 58.200 0.307 0.000 0.827 40 S CB 1.312 64.752 63.200 0.400 0.000 1.130 40 S HN 0.791 nan 8.310 nan 0.000 0.467 41 I N 2.028 122.787 120.570 0.315 0.000 2.336 41 I HA 0.445 4.615 4.170 -0.000 0.000 0.292 41 I C -0.726 175.508 176.117 0.195 0.000 0.991 41 I CA -0.770 60.648 61.300 0.197 0.000 1.227 41 I CB 1.557 39.653 38.000 0.161 0.000 1.366 41 I HN 0.547 nan 8.210 nan 0.000 0.466 42 V N 7.471 127.370 119.914 -0.026 0.000 2.357 42 V HA 0.565 4.684 4.120 -0.000 0.000 0.284 42 V C -0.144 175.928 176.094 -0.037 0.000 1.018 42 V CA -0.534 61.698 62.300 -0.113 0.000 0.841 42 V CB 2.312 33.796 31.823 -0.566 0.000 0.991 42 V HN 0.539 nan 8.190 nan 0.000 0.437 43 V N 4.723 124.670 119.914 0.056 0.000 3.077 43 V HA 0.532 4.652 4.120 -0.000 0.000 0.299 43 V C -0.108 176.006 176.094 0.033 0.000 1.276 43 V CA -0.480 61.742 62.300 -0.129 0.000 0.993 43 V CB 2.036 33.607 31.823 -0.420 0.000 1.076 43 V HN 0.967 nan 8.190 nan 0.000 0.434 44 H N 5.683 124.746 119.070 -0.012 0.000 2.655 44 H HA -0.116 4.440 4.556 -0.000 0.000 0.313 44 H C 0.907 176.291 175.328 0.093 0.000 1.141 44 H CA 0.960 57.014 56.048 0.009 0.000 1.138 44 H CB -0.888 28.854 29.762 -0.033 0.000 1.446 44 H HN 0.849 nan 8.280 nan 0.000 0.415 45 K N -1.590 118.895 120.400 0.142 0.000 3.341 45 K HA -0.154 4.166 4.320 -0.000 0.000 0.305 45 K C -0.194 176.440 176.600 0.057 0.000 1.270 45 K CA 1.317 57.662 56.287 0.098 0.000 0.897 45 K CB -1.019 31.540 32.500 0.099 0.000 1.264 45 K HN 0.584 nan 8.250 nan 0.000 0.468 46 D N 0.374 120.804 120.400 0.051 0.000 2.581 46 D HA 0.235 4.875 4.640 -0.000 0.000 0.232 46 D C -0.815 175.331 176.300 -0.256 0.000 1.143 46 D CA -0.480 53.419 54.000 -0.169 0.000 0.881 46 D CB 1.801 42.362 40.800 -0.399 0.000 1.500 46 D HN 0.109 nan 8.370 nan 0.000 0.458 47 E N 1.410 121.421 120.200 -0.315 0.000 2.113 47 E HA 0.350 4.700 4.350 -0.000 0.000 0.273 47 E C -1.286 175.249 176.600 -0.108 0.000 0.924 47 E CA -0.474 55.850 56.400 -0.126 0.000 0.764 47 E CB 0.604 30.299 29.700 -0.008 0.000 1.104 47 E HN 0.158 nan 8.360 nan 0.000 0.406 48 F N 5.423 125.562 119.950 0.315 0.000 2.443 48 F HA 0.521 5.048 4.527 -0.000 0.000 0.335 48 F C -0.207 175.891 175.800 0.497 0.000 1.104 48 F CA -0.644 57.546 58.000 0.316 0.000 1.013 48 F CB 0.919 40.174 39.000 0.425 0.000 1.136 48 F HN 0.394 nan 8.300 nan 0.000 0.470 49 F N 1.167 121.300 119.950 0.305 0.000 2.745 49 F HA 0.718 5.244 4.527 -0.000 0.000 0.316 49 F C -1.827 173.850 175.800 -0.205 0.000 1.155 49 F CA -1.586 56.511 58.000 0.162 0.000 0.937 49 F CB 1.120 40.264 39.000 0.240 0.000 1.361 49 F HN 0.309 nan 8.300 nan 0.000 0.472 50 F N 0.218 120.094 119.950 -0.122 0.000 2.585 50 F HA 0.962 5.489 4.527 -0.000 0.000 0.350 50 F C 0.097 175.963 175.800 0.109 0.000 1.074 50 F CA -0.555 57.303 58.000 -0.236 0.000 1.032 50 F CB 1.799 40.682 39.000 -0.195 0.000 1.330 50 F HN 1.059 nan 8.300 nan 0.000 0.495 51 G N -0.083 108.235 108.800 -0.802 0.000 2.324 51 G HA2 0.252 4.212 3.960 -0.000 0.000 0.293 51 G HA3 0.252 4.212 3.960 -0.000 0.000 0.293 51 G C -0.470 173.891 174.900 -0.898 0.000 1.297 51 G CA -0.063 44.533 45.100 -0.841 0.000 0.853 51 G HN 1.101 nan 8.290 nan 0.000 0.535 52 S N -1.138 114.131 115.700 -0.717 0.000 2.481 52 S HA 0.142 4.612 4.470 -0.000 0.000 0.231 52 S C 2.117 176.587 174.600 -0.217 0.000 0.996 52 S CA 1.763 59.740 58.200 -0.372 0.000 0.942 52 S CB 0.082 63.113 63.200 -0.282 0.000 0.768 52 S HN 1.742 nan 8.310 nan 0.000 0.520 53 G N 0.636 109.303 108.800 -0.221 0.000 2.920 53 G HA2 0.482 4.441 3.960 -0.000 0.000 0.208 53 G HA3 0.482 4.441 3.960 -0.000 0.000 0.208 53 G C 0.842 175.692 174.900 -0.084 0.000 1.159 53 G CA 0.074 45.099 45.100 -0.125 0.000 0.784 53 G HN 1.151 nan 8.290 nan 0.000 0.535 54 G N -0.283 108.467 108.800 -0.084 0.000 2.548 54 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.208 54 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.208 54 G C -0.232 174.695 174.900 0.046 0.000 1.308 54 G CA -0.485 44.667 45.100 0.086 0.000 0.924 54 G HN 0.491 nan 8.290 nan 0.000 0.540 55 I N 1.247 121.830 120.570 0.022 0.000 2.496 55 I HA 0.449 4.619 4.170 -0.000 0.000 0.285 55 I C 0.683 176.630 176.117 -0.283 0.000 1.080 55 I CA 0.181 61.355 61.300 -0.210 0.000 1.404 55 I CB 1.139 39.001 38.000 -0.229 0.000 1.403 55 I HN 0.465 nan 8.210 nan 0.000 0.539 56 S N 3.410 118.770 115.700 -0.566 0.000 2.632 56 S HA 0.682 5.152 4.470 -0.000 0.000 0.289 56 S C -0.654 173.499 174.600 -0.745 0.000 1.115 56 S CA -0.744 57.071 58.200 -0.641 0.000 0.889 56 S CB 2.144 64.869 63.200 -0.793 0.000 1.116 56 S HN 0.752 nan 8.310 nan 0.000 0.486 57 S N 0.014 115.456 115.700 -0.430 0.000 2.548 57 S HA 0.832 5.302 4.470 -0.000 0.000 0.286 57 S C -0.767 173.765 174.600 -0.112 0.000 1.098 57 S CA -0.615 57.362 58.200 -0.372 0.000 0.930 57 S CB 0.630 63.439 63.200 -0.652 0.000 1.070 57 S HN 0.768 nan 8.310 nan 0.000 0.480 58 C N 1.778 121.095 119.300 0.029 0.000 2.913 58 C HA 0.761 5.221 4.460 -0.000 0.000 0.322 58 C C -2.615 172.364 174.990 -0.018 0.000 1.292 58 C CA -1.507 57.539 59.018 0.047 0.000 1.649 58 C CB 1.202 29.026 27.740 0.141 0.000 2.139 58 C HN 0.713 nan 8.230 nan 0.000 0.475 59 P HA 0.151 nan 4.420 nan 0.000 0.267 59 P C -2.603 174.728 177.300 0.052 0.000 1.200 59 P CA -0.438 62.671 63.100 0.015 0.000 0.772 59 P CB -0.387 31.334 31.700 0.034 0.000 0.855 60 P HA 0.018 nan 4.420 nan 0.000 0.263 60 P C 1.006 178.467 177.300 0.268 0.000 1.195 60 P CA 1.415 64.586 63.100 0.119 0.000 0.762 60 P CB -0.076 31.672 31.700 0.080 0.000 0.799 61 G N 2.900 111.935 108.800 0.391 0.000 2.184 61 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.264 61 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.264 61 G C 0.921 175.939 174.900 0.196 0.000 0.975 61 G CA 0.097 45.399 45.100 0.336 0.000 0.642 61 G HN 0.795 nan 8.290 nan 0.000 0.536 62 G N 0.193 109.081 108.800 0.146 0.000 3.434 62 G HA2 0.480 4.440 3.960 -0.000 0.000 0.258 62 G HA3 0.480 4.440 3.960 -0.000 0.000 0.258 62 G C 0.836 175.765 174.900 0.049 0.000 1.128 62 G CA 1.382 46.532 45.100 0.084 0.000 0.792 62 G HN 1.345 nan 8.290 nan 0.000 0.539 63 T N -0.798 113.769 114.554 0.022 0.000 2.732 63 T HA 0.221 4.571 4.350 -0.000 0.000 0.287 63 T C 1.939 176.586 174.700 -0.089 0.000 0.993 63 T CA -0.152 61.899 62.100 -0.082 0.000 0.966 63 T CB 0.765 69.446 68.868 -0.312 0.000 1.047 63 T HN 0.153 nan 8.240 nan 0.000 0.527 64 L N -0.296 120.846 121.223 -0.136 0.000 2.191 64 L HA 0.050 4.389 4.340 -0.000 0.000 0.212 64 L C 2.163 178.964 176.870 -0.116 0.000 1.103 64 L CA 1.463 56.236 54.840 -0.111 0.000 0.769 64 L CB -2.352 39.634 42.059 -0.121 0.000 0.908 64 L HN 0.692 nan 8.230 nan 0.000 0.438 65 L N 0.308 121.419 121.223 -0.188 0.000 2.291 65 L HA 0.167 4.507 4.340 -0.000 0.000 0.214 65 L C 1.686 178.564 176.870 0.013 0.000 1.120 65 L CA 0.648 55.391 54.840 -0.162 0.000 0.799 65 L CB -0.804 40.995 42.059 -0.433 0.000 0.925 65 L HN 0.639 nan 8.230 nan 0.000 0.446 66 G N -0.298 108.531 108.800 0.048 0.000 2.542 66 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.235 66 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.235 66 G C -2.638 172.410 174.900 0.247 0.000 1.286 66 G CA -0.730 44.441 45.100 0.118 0.000 0.904 66 G HN 0.084 nan 8.290 nan 0.000 0.577 67 P HA 0.329 nan 4.420 nan 0.000 0.271 67 P C -2.029 175.291 177.300 0.033 0.000 1.216 67 P CA -0.799 62.360 63.100 0.099 0.000 0.776 67 P CB 0.528 32.243 31.700 0.025 0.000 0.881 68 P HA 0.066 nan 4.420 nan 0.000 0.272 68 P C -0.093 176.979 177.300 -0.380 0.000 1.230 68 P CA 0.080 62.722 63.100 -0.763 0.000 0.788 68 P CB 0.893 31.971 31.700 -1.037 0.000 0.949 69 D N -0.945 119.281 120.400 -0.290 0.000 2.194 69 D HA -0.006 4.633 4.640 -0.000 0.000 0.204 69 D C 0.714 176.947 176.300 -0.113 0.000 0.964 69 D CA 1.412 55.358 54.000 -0.089 0.000 0.846 69 D CB 0.171 41.021 40.800 0.083 0.000 0.962 69 D HN 0.291 nan 8.370 nan 0.000 0.490 70 S N -0.738 114.846 115.700 -0.194 0.000 2.537 70 S HA 0.470 4.940 4.470 -0.000 0.000 0.270 70 S C -1.537 172.910 174.600 -0.255 0.000 1.142 70 S CA -0.726 57.369 58.200 -0.175 0.000 0.870 70 S CB 1.682 64.815 63.200 -0.110 0.000 1.112 70 S HN -0.213 nan 8.310 nan 0.000 0.466 71 V N 4.062 123.844 119.914 -0.220 0.000 2.334 71 V HA 0.529 4.649 4.120 -0.000 0.000 0.281 71 V C -0.424 175.639 176.094 -0.053 0.000 1.016 71 V CA -0.548 61.646 62.300 -0.178 0.000 0.832 71 V CB 1.335 33.032 31.823 -0.211 0.000 0.999 71 V HN 0.700 nan 8.190 nan 0.000 0.439 72 V N 3.723 123.636 119.914 -0.001 0.000 2.483 72 V HA 0.328 4.447 4.120 -0.000 0.000 0.295 72 V C -0.108 175.996 176.094 0.017 0.000 1.035 72 V CA -0.603 61.694 62.300 -0.006 0.000 0.896 72 V CB 2.068 33.877 31.823 -0.022 0.000 0.986 72 V HN 0.952 nan 8.190 nan 0.000 0.447 73 D N 3.205 123.606 120.400 0.002 0.000 2.325 73 D HA 0.275 4.915 4.640 -0.000 0.000 0.251 73 D C 0.621 176.913 176.300 -0.014 0.000 1.196 73 D CA -0.079 53.920 54.000 -0.001 0.000 0.866 73 D CB 1.625 42.419 40.800 -0.009 0.000 1.101 73 D HN 0.210 nan 8.370 nan 0.000 0.476 74 V N 3.176 123.079 119.914 -0.020 0.000 2.426 74 V HA 0.423 4.543 4.120 -0.000 0.000 0.242 74 V C 1.394 177.462 176.094 -0.044 0.000 1.036 74 V CA 1.190 63.469 62.300 -0.035 0.000 1.044 74 V CB -0.691 31.105 31.823 -0.044 0.000 0.688 74 V HN 0.827 nan 8.190 nan 0.000 0.462 75 G N -1.152 107.617 108.800 -0.051 0.000 2.368 75 G HA2 0.321 4.281 3.960 -0.000 0.000 0.269 75 G HA3 0.321 4.281 3.960 -0.000 0.000 0.269 75 G C -1.228 173.631 174.900 -0.067 0.000 1.291 75 G CA 0.082 45.148 45.100 -0.056 0.000 0.903 75 G HN 0.109 nan 8.290 nan 0.000 0.483 76 S N -1.049 114.607 115.700 -0.073 0.000 2.566 76 S HA 0.857 5.327 4.470 -0.000 0.000 0.298 76 S C -0.561 173.988 174.600 -0.086 0.000 1.083 76 S CA -0.148 58.008 58.200 -0.075 0.000 0.978 76 S CB 1.918 65.075 63.200 -0.072 0.000 1.073 76 S HN 0.920 nan 8.310 nan 0.000 0.491 77 T N 0.609 115.121 114.554 -0.068 0.000 2.900 77 T HA 0.350 4.700 4.350 -0.000 0.000 0.295 77 T C 0.341 175.067 174.700 0.044 0.000 1.044 77 T CA -0.553 61.504 62.100 -0.071 0.000 0.995 77 T CB 1.259 70.038 68.868 -0.148 0.000 1.072 77 T HN 0.627 nan 8.240 nan 0.000 0.473 78 E N 1.457 121.662 120.200 0.008 0.000 2.371 78 E HA 0.075 4.425 4.350 -0.000 0.000 0.194 78 E C 0.368 177.062 176.600 0.157 0.000 1.012 78 E CA 0.220 56.666 56.400 0.078 0.000 0.860 78 E CB 0.301 29.996 29.700 -0.008 0.000 0.811 78 E HN 0.359 nan 8.360 nan 0.000 0.502 79 V N 3.528 123.478 119.914 0.060 0.000 2.485 79 V HA -0.035 4.085 4.120 -0.000 0.000 0.287 79 V C 0.857 177.022 176.094 0.119 0.000 1.022 79 V CA 0.129 62.460 62.300 0.051 0.000 1.067 79 V CB 0.317 32.125 31.823 -0.025 0.000 0.967 79 V HN 0.238 nan 8.190 nan 0.000 0.479 80 T N 1.182 115.754 114.554 0.031 0.000 2.828 80 T HA 0.200 4.549 4.350 -0.000 0.000 0.290 80 T C 1.086 175.524 174.700 -0.437 0.000 1.019 80 T CA -0.020 61.944 62.100 -0.228 0.000 1.031 80 T CB 1.156 69.971 68.868 -0.089 0.000 1.001 80 T HN 0.705 nan 8.240 nan 0.000 0.531 81 E N 0.823 120.442 120.200 -0.969 0.000 2.097 81 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 81 E C 2.013 178.520 176.600 -0.155 0.000 1.000 81 E CA 2.187 58.200 56.400 -0.646 0.000 0.804 81 E CB -0.351 29.035 29.700 -0.522 0.000 0.740 81 E HN 0.925 nan 8.360 nan 0.000 0.454 82 E N 0.114 120.240 120.200 -0.124 0.000 2.077 82 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 82 E C 1.972 178.581 176.600 0.014 0.000 0.989 82 E CA 1.415 57.796 56.400 -0.033 0.000 0.800 82 E CB -0.314 29.372 29.700 -0.024 0.000 0.746 82 E HN 0.272 nan 8.360 nan 0.000 0.452 83 I N 0.499 121.093 120.570 0.040 0.000 2.286 83 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 83 I C 2.318 178.549 176.117 0.189 0.000 1.104 83 I CA 0.959 62.322 61.300 0.106 0.000 1.397 83 I CB -1.139 36.931 38.000 0.117 0.000 1.072 83 I HN 0.146 nan 8.210 nan 0.000 0.417 84 F N 2.011 121.980 119.950 0.032 0.000 2.126 84 F HA -0.203 4.323 4.527 -0.000 0.000 0.299 84 F C 2.330 178.145 175.800 0.025 0.000 1.096 84 F CA 1.583 59.617 58.000 0.057 0.000 1.255 84 F CB -0.431 38.564 39.000 -0.008 0.000 0.997 84 F HN -0.062 nan 8.300 nan 0.000 0.479 85 L N -0.375 120.796 121.223 -0.086 0.000 2.093 85 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 85 L C 2.316 179.101 176.870 -0.142 0.000 1.085 85 L CA 1.415 56.151 54.840 -0.173 0.000 0.755 85 L CB -0.787 41.250 42.059 -0.037 0.000 0.904 85 L HN 0.148 nan 8.230 nan 0.000 0.435 86 E N -0.513 119.653 120.200 -0.056 0.000 2.077 86 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 86 E C 2.009 178.566 176.600 -0.070 0.000 0.989 86 E CA 1.513 57.889 56.400 -0.040 0.000 0.800 86 E CB -0.192 29.517 29.700 0.014 0.000 0.746 86 E HN 0.441 nan 8.360 nan 0.000 0.452 87 Y N 1.376 121.547 120.300 -0.215 0.000 2.145 87 Y HA -0.184 4.365 4.550 -0.000 0.000 0.286 87 Y C 1.879 177.547 175.900 -0.387 0.000 1.145 87 Y CA 1.367 59.264 58.100 -0.338 0.000 1.148 87 Y CB -0.271 37.928 38.460 -0.436 0.000 0.981 87 Y HN -0.061 nan 8.280 nan 0.000 0.507 88 L N -0.621 120.256 121.223 -0.577 0.000 2.083 88 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 88 L C 2.828 179.479 176.870 -0.364 0.000 1.083 88 L CA 1.635 56.116 54.840 -0.598 0.000 0.752 88 L CB -0.854 40.859 42.059 -0.577 0.000 0.899 88 L HN 0.306 nan 8.230 nan 0.000 0.433 89 S N -0.858 114.687 115.700 -0.258 0.000 2.368 89 S HA -0.236 4.234 4.470 -0.000 0.000 0.225 89 S C 2.314 176.819 174.600 -0.159 0.000 1.030 89 S CA 1.844 59.948 58.200 -0.160 0.000 0.999 89 S CB -0.163 62.972 63.200 -0.109 0.000 0.844 89 S HN 0.429 nan 8.310 nan 0.000 0.459 90 S N 0.725 116.303 115.700 -0.203 0.000 2.359 90 S HA -0.027 4.443 4.470 -0.000 0.000 0.224 90 S C 1.890 176.376 174.600 -0.190 0.000 1.035 90 S CA 1.470 59.563 58.200 -0.178 0.000 1.018 90 S CB -0.661 62.426 63.200 -0.188 0.000 0.876 90 S HN 0.588 nan 8.310 nan 0.000 0.448 91 L N 0.586 121.615 121.223 -0.324 0.000 2.012 91 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 91 L C 2.761 179.635 176.870 0.007 0.000 1.073 91 L CA 1.535 56.268 54.840 -0.179 0.000 0.748 91 L CB -1.170 40.671 42.059 -0.364 0.000 0.891 91 L HN 0.516 nan 8.230 nan 0.000 0.431 92 G N -0.901 107.872 108.800 -0.046 0.000 2.598 92 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.215 92 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.215 92 G C 1.295 176.209 174.900 0.023 0.000 1.131 92 G CA 0.148 45.264 45.100 0.026 0.000 0.785 92 G HN 0.441 nan 8.290 nan 0.000 0.539 93 E N -0.144 120.048 120.200 -0.014 0.000 2.472 93 E HA 0.084 4.433 4.350 -0.000 0.000 0.196 93 E C 2.051 178.643 176.600 -0.015 0.000 1.033 93 E CA 0.583 56.975 56.400 -0.014 0.000 0.886 93 E CB 0.489 30.171 29.700 -0.029 0.000 0.944 93 E HN 0.554 nan 8.360 nan 0.000 0.492 94 S N -0.471 115.220 115.700 -0.014 0.000 3.627 94 S HA 0.133 4.603 4.470 -0.000 0.000 0.190 94 S C 1.500 176.064 174.600 -0.060 0.000 0.880 94 S CA -0.351 57.830 58.200 -0.031 0.000 0.894 94 S CB -0.122 63.059 63.200 -0.033 0.000 1.095 94 S HN 0.084 nan 8.310 nan 0.000 0.655 95 L N -0.415 120.766 121.223 -0.070 0.000 2.590 95 L HA 0.497 4.837 4.340 -0.000 0.000 0.227 95 L C -0.005 176.558 176.870 -0.510 0.000 1.099 95 L CA 0.405 55.087 54.840 -0.265 0.000 0.872 95 L CB 0.121 42.022 42.059 -0.264 0.000 1.088 95 L HN 0.263 nan 8.230 nan 0.000 0.479 96 F N 0.033 119.955 119.950 -0.046 0.000 2.841 96 F HA 0.312 4.839 4.527 -0.000 0.000 0.358 96 F C 0.794 176.670 175.800 0.128 0.000 1.261 96 F CA -0.723 57.186 58.000 -0.152 0.000 1.233 96 F CB 0.196 38.899 39.000 -0.495 0.000 1.008 96 F HN -0.188 nan 8.300 nan 0.000 0.507 97 R N 0.005 120.633 120.500 0.214 0.000 2.679 97 R HA 0.153 4.493 4.340 -0.000 0.000 0.268 97 R C 1.628 178.136 176.300 0.347 0.000 1.044 97 R CA 0.486 56.712 56.100 0.209 0.000 1.105 97 R CB 0.479 30.834 30.300 0.092 0.000 0.989 97 R HN 0.489 nan 8.270 nan 0.000 0.447 98 G N 2.184 111.123 108.800 0.232 0.000 2.475 98 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.220 98 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.220 98 G C 1.159 176.133 174.900 0.122 0.000 1.125 98 G CA 1.066 46.243 45.100 0.129 0.000 0.755 98 G HN 0.862 nan 8.290 nan 0.000 0.565 99 E N 0.474 120.740 120.200 0.109 0.000 2.209 99 E HA 0.031 4.380 4.350 -0.000 0.000 0.196 99 E C 2.334 178.999 176.600 0.108 0.000 0.993 99 E CA 0.991 57.440 56.400 0.081 0.000 0.819 99 E CB -0.325 29.400 29.700 0.042 0.000 0.745 99 E HN 0.359 nan 8.360 nan 0.000 0.477 100 A N 0.625 123.544 122.820 0.166 0.000 2.208 100 A HA -0.014 4.305 4.320 -0.000 0.000 0.209 100 A C 0.483 178.253 177.584 0.310 0.000 1.161 100 A CA -0.223 51.883 52.037 0.115 0.000 0.782 100 A CB -0.613 18.349 19.000 -0.064 0.000 0.816 100 A HN 0.446 nan 8.150 nan 0.000 0.477 101 Y N 1.202 121.666 120.300 0.273 0.000 2.721 101 Y HA 0.227 4.776 4.550 -0.000 0.000 0.329 101 Y C 0.117 176.106 175.900 0.149 0.000 1.211 101 Y CA 0.469 58.672 58.100 0.170 0.000 1.512 101 Y CB -0.003 38.283 38.460 -0.290 0.000 1.249 101 Y HN 0.370 nan 8.280 nan 0.000 0.549 102 N N 5.080 123.566 118.700 -0.356 0.000 2.397 102 N HA 0.158 4.898 4.740 -0.000 0.000 0.291 102 N C -0.084 175.178 175.510 -0.412 0.000 1.065 102 N CA -0.681 52.253 53.050 -0.193 0.000 0.884 102 N CB 1.175 39.673 38.487 0.019 0.000 1.551 102 N HN 0.653 nan 8.380 nan 0.000 0.487 103 L N 3.546 124.625 121.223 -0.239 0.000 2.079 103 L HA 0.108 4.448 4.340 -0.000 0.000 0.210 103 L C 0.634 177.294 176.870 -0.349 0.000 1.081 103 L CA 1.996 56.653 54.840 -0.304 0.000 0.752 103 L CB -0.435 41.448 42.059 -0.293 0.000 0.896 103 L HN 0.705 nan 8.230 nan 0.000 0.433 104 F N -1.060 118.889 119.950 -0.001 0.000 2.446 104 F HA 0.084 4.611 4.527 -0.000 0.000 0.292 104 F C 2.270 178.091 175.800 0.035 0.000 1.096 104 F CA 0.529 58.549 58.000 0.034 0.000 1.438 104 F CB -0.070 38.957 39.000 0.044 0.000 1.107 104 F HN 0.041 nan 8.300 nan 0.000 0.546 105 E N -1.697 118.619 120.200 0.194 0.000 2.434 105 E HA 0.063 4.412 4.350 -0.000 0.000 0.207 105 E C -0.251 176.456 176.600 0.179 0.000 0.929 105 E CA 0.460 56.959 56.400 0.166 0.000 1.001 105 E CB 0.230 30.016 29.700 0.144 0.000 1.016 105 E HN 0.333 nan 8.360 nan 0.000 0.502 106 H N 1.241 120.305 119.070 -0.009 0.000 2.661 106 H HA 0.193 4.749 4.556 -0.000 0.000 0.243 106 H C -0.669 174.683 175.328 0.039 0.000 1.410 106 H CA -0.631 55.434 56.048 0.028 0.000 1.509 106 H CB -0.230 29.524 29.762 -0.014 0.000 1.761 106 H HN 0.019 nan 8.280 nan 0.000 0.576 107 N N -0.392 118.332 118.700 0.039 0.000 2.989 107 N HA 0.114 4.854 4.740 -0.000 0.000 0.338 107 N C 1.615 177.431 175.510 0.510 0.000 1.369 107 N CA -0.201 52.873 53.050 0.040 0.000 0.794 107 N CB -0.135 38.314 38.487 -0.064 0.000 1.359 107 N HN 0.297 nan 8.380 nan 0.000 0.609 108 C N -1.460 118.210 119.300 0.616 0.000 2.411 108 C HA 0.022 4.482 4.460 -0.000 0.000 0.279 108 C C 1.681 176.923 174.990 0.420 0.000 1.288 108 C CA 0.634 60.019 59.018 0.612 0.000 1.764 108 C CB -1.442 26.652 27.740 0.590 0.000 1.974 108 C HN 0.617 nan 8.230 nan 0.000 0.498 109 N N 1.371 120.242 118.700 0.284 0.000 2.216 109 N HA -0.064 4.676 4.740 -0.000 0.000 0.183 109 N C 1.798 177.395 175.510 0.145 0.000 1.017 109 N CA 1.985 55.139 53.050 0.173 0.000 0.861 109 N CB -0.844 37.719 38.487 0.127 0.000 0.986 109 N HN 0.623 nan 8.380 nan 0.000 0.428 110 T N 1.543 116.196 114.554 0.164 0.000 2.665 110 T HA -0.170 4.179 4.350 -0.000 0.000 0.268 110 T C 1.660 176.447 174.700 0.144 0.000 1.035 110 T CA 1.060 63.234 62.100 0.123 0.000 1.151 110 T CB -0.570 68.310 68.868 0.021 0.000 0.862 110 T HN 0.205 nan 8.240 nan 0.000 0.438 111 F N 2.112 122.063 119.950 0.001 0.000 2.069 111 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 111 F C 2.592 178.292 175.800 -0.166 0.000 1.113 111 F CA 1.540 59.329 58.000 -0.352 0.000 1.214 111 F CB -0.700 38.102 39.000 -0.330 0.000 0.978 111 F HN 0.040 nan 8.300 nan 0.000 0.474 112 S N 0.310 115.995 115.700 -0.025 0.000 2.368 112 S HA -0.241 4.228 4.470 -0.000 0.000 0.225 112 S C 1.790 176.309 174.600 -0.136 0.000 1.030 112 S CA 1.416 59.550 58.200 -0.111 0.000 0.999 112 S CB -0.704 62.531 63.200 0.058 0.000 0.844 112 S HN 0.511 nan 8.310 nan 0.000 0.459 113 N N 1.532 120.194 118.700 -0.064 0.000 2.069 113 N HA -0.177 4.563 4.740 -0.000 0.000 0.191 113 N C 1.703 177.181 175.510 -0.054 0.000 1.031 113 N CA 1.910 54.934 53.050 -0.044 0.000 0.852 113 N CB -0.355 38.130 38.487 -0.003 0.000 1.018 113 N HN 0.601 nan 8.380 nan 0.000 0.423 114 E N -0.488 119.668 120.200 -0.074 0.000 2.077 114 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 114 E C 1.801 178.381 176.600 -0.034 0.000 0.989 114 E CA 1.267 57.649 56.400 -0.030 0.000 0.800 114 E CB -0.033 29.662 29.700 -0.007 0.000 0.746 114 E HN 0.169 nan 8.360 nan 0.000 0.452 115 V N 1.390 121.180 119.914 -0.207 0.000 2.295 115 V HA -0.275 3.844 4.120 -0.000 0.000 0.246 115 V C 2.533 178.613 176.094 -0.024 0.000 1.049 115 V CA 1.782 64.022 62.300 -0.100 0.000 1.024 115 V CB -0.961 30.637 31.823 -0.375 0.000 0.648 115 V HN 0.497 nan 8.190 nan 0.000 0.447 116 A N -0.605 122.167 122.820 -0.080 0.000 1.903 116 A HA -0.364 3.956 4.320 -0.000 0.000 0.219 116 A C 2.179 179.735 177.584 -0.046 0.000 1.191 116 A CA 2.442 54.440 52.037 -0.065 0.000 0.638 116 A CB -0.602 18.362 19.000 -0.060 0.000 0.823 116 A HN 0.650 nan 8.150 nan 0.000 0.451 117 Q N -2.122 117.670 119.800 -0.013 0.000 2.084 117 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 117 Q C 1.952 177.955 176.000 0.006 0.000 0.978 117 Q CA 1.622 57.427 55.803 0.002 0.000 0.844 117 Q CB -0.305 28.452 28.738 0.032 0.000 0.898 117 Q HN 0.753 nan 8.270 nan 0.000 0.426 118 F N 0.978 120.856 119.950 -0.120 0.000 2.102 118 F HA -0.168 4.358 4.527 -0.000 0.000 0.298 118 F C 1.695 177.361 175.800 -0.223 0.000 1.105 118 F CA 1.310 59.187 58.000 -0.206 0.000 1.239 118 F CB -0.076 38.678 39.000 -0.409 0.000 0.991 118 F HN -0.042 nan 8.300 nan 0.000 0.474 119 L N -0.666 120.420 121.223 -0.230 0.000 2.131 119 L HA -0.087 4.253 4.340 -0.000 0.000 0.206 119 L C 2.044 178.758 176.870 -0.260 0.000 1.087 119 L CA 1.763 56.414 54.840 -0.315 0.000 0.767 119 L CB -0.677 41.245 42.059 -0.230 0.000 0.917 119 L HN 0.395 nan 8.230 nan 0.000 0.441 120 T N -6.114 108.331 114.554 -0.182 0.000 3.041 120 T HA 0.275 4.625 4.350 -0.000 0.000 0.276 120 T C 1.328 175.962 174.700 -0.110 0.000 0.948 120 T CA 0.466 62.483 62.100 -0.137 0.000 0.885 120 T CB 1.048 69.853 68.868 -0.105 0.000 1.175 120 T HN 0.321 nan 8.240 nan 0.000 0.529 121 G N 2.080 110.817 108.800 -0.106 0.000 2.184 121 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.264 121 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.264 121 G C 0.074 174.946 174.900 -0.047 0.000 0.975 121 G CA 0.196 45.252 45.100 -0.072 0.000 0.642 121 G HN 0.744 nan 8.290 nan 0.000 0.536 122 R N 0.444 120.915 120.500 -0.049 0.000 2.604 122 R HA 0.539 4.879 4.340 -0.000 0.000 0.287 122 R C 0.684 176.966 176.300 -0.030 0.000 0.970 122 R CA -0.512 55.566 56.100 -0.036 0.000 0.946 122 R CB 1.210 31.487 30.300 -0.039 0.000 1.127 122 R HN 0.485 nan 8.270 nan 0.000 0.473 123 K N 2.946 123.334 120.400 -0.021 0.000 2.107 123 K HA 0.330 4.650 4.320 -0.000 0.000 0.251 123 K C 0.270 176.851 176.600 -0.032 0.000 1.012 123 K CA -0.649 55.626 56.287 -0.020 0.000 0.920 123 K CB 0.822 33.317 32.500 -0.008 0.000 1.033 123 K HN 0.604 nan 8.250 nan 0.000 0.478 124 I N -2.096 118.448 120.570 -0.044 0.000 2.764 124 I HA 0.324 4.494 4.170 -0.000 0.000 0.294 124 I C -2.369 173.695 176.117 -0.089 0.000 1.045 124 I CA -2.762 58.495 61.300 -0.072 0.000 1.340 124 I CB 0.569 38.517 38.000 -0.086 0.000 1.436 124 I HN 0.431 nan 8.210 nan 0.000 0.567 125 P HA 0.038 nan 4.420 nan 0.000 0.266 125 P C 0.587 177.790 177.300 -0.162 0.000 1.195 125 P CA -0.087 62.945 63.100 -0.114 0.000 0.768 125 P CB 0.852 32.496 31.700 -0.093 0.000 0.838 126 S N 2.329 118.016 115.700 -0.022 0.000 2.419 126 S HA -0.250 4.220 4.470 -0.000 0.000 0.233 126 S C 1.802 176.422 174.600 0.034 0.000 1.016 126 S CA 1.180 59.387 58.200 0.012 0.000 0.974 126 S CB -1.502 61.734 63.200 0.060 0.000 0.786 126 S HN 0.610 nan 8.310 nan 0.000 0.492 127 Y N 1.092 121.405 120.300 0.022 0.000 2.421 127 Y HA 0.197 4.747 4.550 -0.000 0.000 0.292 127 Y C 1.764 177.730 175.900 0.109 0.000 1.136 127 Y CA 0.361 58.496 58.100 0.059 0.000 1.255 127 Y CB -0.622 37.854 38.460 0.027 0.000 0.991 127 Y HN 0.246 nan 8.280 nan 0.000 0.552 128 I N 1.035 121.250 120.570 -0.591 0.000 2.235 128 I HA -0.201 3.968 4.170 -0.000 0.000 0.241 128 I C 2.604 178.717 176.117 -0.007 0.000 1.085 128 I CA 1.733 62.862 61.300 -0.286 0.000 1.378 128 I CB -0.725 36.986 38.000 -0.483 0.000 1.076 128 I HN 0.392 nan 8.210 nan 0.000 0.415 129 T N -2.244 112.287 114.554 -0.040 0.000 2.915 129 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 129 T C 1.307 176.058 174.700 0.086 0.000 1.071 129 T CA 1.186 63.308 62.100 0.037 0.000 1.132 129 T CB -0.386 68.494 68.868 0.021 0.000 0.878 129 T HN 0.165 nan 8.240 nan 0.000 0.479 130 D N 0.568 121.026 120.400 0.097 0.000 2.355 130 D HA 0.157 4.797 4.640 -0.000 0.000 0.218 130 D C 1.773 178.169 176.300 0.160 0.000 1.004 130 D CA -0.046 54.029 54.000 0.124 0.000 0.880 130 D CB -0.174 40.698 40.800 0.120 0.000 0.911 130 D HN 0.258 nan 8.370 nan 0.000 0.528 131 L N 1.525 122.861 121.223 0.189 0.000 1.990 131 L HA -0.109 4.231 4.340 -0.000 0.000 0.213 131 L C -0.912 176.082 176.870 0.207 0.000 1.072 131 L CA 2.173 57.139 54.840 0.210 0.000 0.755 131 L CB -1.365 40.839 42.059 0.242 0.000 0.889 131 L HN -0.043 nan 8.230 nan 0.000 0.432 132 P HA -0.173 nan 4.420 nan 0.000 0.216 132 P C 1.977 179.479 177.300 0.336 0.000 1.153 132 P CA 2.126 65.438 63.100 0.353 0.000 0.858 132 P CB -0.273 31.630 31.700 0.338 0.000 0.789 133 S N -0.387 115.441 115.700 0.213 0.000 2.382 133 S HA -0.183 4.287 4.470 -0.000 0.000 0.228 133 S C 1.832 176.507 174.600 0.126 0.000 1.027 133 S CA 1.005 59.290 58.200 0.142 0.000 0.991 133 S CB -1.171 62.095 63.200 0.109 0.000 0.823 133 S HN 0.194 nan 8.310 nan 0.000 0.469 134 E N 1.322 121.607 120.200 0.141 0.000 2.085 134 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 134 E C 2.337 179.015 176.600 0.130 0.000 0.994 134 E CA 1.371 57.844 56.400 0.123 0.000 0.801 134 E CB -0.703 29.074 29.700 0.128 0.000 0.743 134 E HN 0.492 nan 8.360 nan 0.000 0.453 135 V N 1.884 121.907 119.914 0.183 0.000 2.358 135 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 135 V C 2.505 178.714 176.094 0.191 0.000 1.047 135 V CA 1.335 63.771 62.300 0.227 0.000 1.035 135 V CB -0.483 31.550 31.823 0.350 0.000 0.658 135 V HN 0.190 nan 8.190 nan 0.000 0.452 136 L N 0.895 122.188 121.223 0.116 0.000 2.141 136 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 136 L C 2.346 179.216 176.870 -0.000 0.000 1.094 136 L CA 1.545 56.361 54.840 -0.039 0.000 0.763 136 L CB -0.503 41.456 42.059 -0.167 0.000 0.908 136 L HN 0.544 nan 8.230 nan 0.000 0.437 137 S N -1.417 114.307 115.700 0.039 0.000 2.803 137 S HA -0.024 4.445 4.470 -0.000 0.000 0.226 137 S C 0.728 175.358 174.600 0.051 0.000 0.962 137 S CA 0.142 58.364 58.200 0.038 0.000 0.968 137 S CB -1.130 62.098 63.200 0.046 0.000 0.786 137 S HN 0.477 nan 8.310 nan 0.000 0.527 138 T N -3.118 111.479 114.554 0.073 0.000 2.908 138 T HA 0.582 4.931 4.350 -0.000 0.000 0.290 138 T C -2.526 172.234 174.700 0.100 0.000 1.034 138 T CA -2.062 60.094 62.100 0.094 0.000 1.010 138 T CB 1.695 70.640 68.868 0.128 0.000 1.068 138 T HN -0.213 nan 8.240 nan 0.000 0.481 139 P HA -0.083 nan 4.420 nan 0.000 0.216 139 P C 1.213 178.577 177.300 0.107 0.000 1.154 139 P CA 0.891 64.039 63.100 0.079 0.000 0.865 139 P CB -0.122 31.623 31.700 0.075 0.000 0.789 140 F N 0.534 120.492 119.950 0.014 0.000 2.046 140 F HA -0.160 4.366 4.527 -0.000 0.000 0.297 140 F C 2.326 178.144 175.800 0.029 0.000 1.123 140 F CA 2.286 60.300 58.000 0.024 0.000 1.199 140 F CB -1.107 37.912 39.000 0.032 0.000 0.972 140 F HN -0.125 nan 8.300 nan 0.000 0.474 141 G N -0.391 108.591 108.800 0.303 0.000 2.440 141 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 141 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 141 G C 1.470 176.332 174.900 -0.064 0.000 1.154 141 G CA 0.813 46.000 45.100 0.145 0.000 0.767 141 G HN 0.381 nan 8.290 nan 0.000 0.552 142 Q N 0.198 119.969 119.800 -0.048 0.000 2.172 142 Q HA 0.102 4.441 4.340 -0.000 0.000 0.200 142 Q C 2.890 178.834 176.000 -0.095 0.000 0.964 142 Q CA 1.222 56.977 55.803 -0.081 0.000 0.855 142 Q CB -0.396 28.315 28.738 -0.044 0.000 0.918 142 Q HN 0.480 nan 8.270 nan 0.000 0.444 143 A N 0.229 122.983 122.820 -0.110 0.000 1.970 143 A HA -0.001 4.318 4.320 -0.000 0.000 0.216 143 A C 1.901 179.385 177.584 -0.165 0.000 1.170 143 A CA 0.650 52.612 52.037 -0.125 0.000 0.645 143 A CB -0.195 18.734 19.000 -0.119 0.000 0.816 143 A HN 0.287 nan 8.150 nan 0.000 0.447 144 L N -1.335 119.739 121.223 -0.247 0.000 2.607 144 L HA 0.050 4.390 4.340 -0.000 0.000 0.228 144 L C 2.991 179.817 176.870 -0.073 0.000 1.123 144 L CA 0.437 55.147 54.840 -0.217 0.000 0.890 144 L CB -0.593 41.217 42.059 -0.415 0.000 1.103 144 L HN 0.511 nan 8.230 nan 0.000 0.468 145 R N 1.543 121.993 120.500 -0.085 0.000 2.094 145 R HA -0.159 4.181 4.340 -0.000 0.000 0.239 145 R C -0.096 176.206 176.300 0.004 0.000 1.137 145 R CA 2.086 58.143 56.100 -0.071 0.000 0.943 145 R CB -2.690 27.497 30.300 -0.189 0.000 0.850 145 R HN 0.332 nan 8.270 nan 0.000 0.433 146 P HA -0.057 nan 4.420 nan 0.000 0.219 146 P C 1.455 178.769 177.300 0.023 0.000 1.150 146 P CA 0.487 63.588 63.100 0.001 0.000 0.814 146 P CB -0.119 31.571 31.700 -0.016 0.000 0.787 147 L N -0.530 120.702 121.223 0.015 0.000 2.013 147 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 147 L C 1.321 178.225 176.870 0.057 0.000 1.073 147 L CA 1.267 56.121 54.840 0.023 0.000 0.753 147 L CB -1.371 40.689 42.059 0.001 0.000 0.890 147 L HN -0.051 nan 8.230 nan 0.000 0.432 148 L N 0.000 121.289 121.223 0.110 0.000 2.949 148 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 148 L CA 0.000 54.945 54.840 0.175 0.000 0.813 148 L CB 0.000 42.174 42.059 0.192 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502