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 3g7g_1_B DATA FIRST_RESID 9 DATA SEQUENCE MNYEEVFSIT ITVDKPILIG QDDIVGRRQL IPIISGKVSG NNFNGKVLPG DATA SEQUENCE GIDSQIVRPD GKCELSARYA IRLDDGAAIY IENNGIRTVP DEYIEAVKXX DATA SEQUENCE XXXXPNAYYF RTIPTFETYS PKYKWMMNHI FVCCASRLPE NVLLKFYKIS 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.340 176.300 0.066 0.000 1.140 9 M CA 0.000 55.329 55.300 0.049 0.000 0.988 9 M CB 0.000 32.637 32.600 0.062 0.000 1.302 10 N N 3.346 122.071 118.700 0.042 0.000 2.404 10 N HA 0.816 5.556 4.740 0.001 0.000 0.297 10 N C -1.794 173.754 175.510 0.065 0.000 1.163 10 N CA -0.100 52.928 53.050 -0.035 0.000 0.864 10 N CB 1.941 40.380 38.487 -0.080 0.000 1.247 10 N HN 0.740 nan 8.380 nan 0.000 0.510 11 Y N -2.152 118.151 120.300 0.005 0.000 2.656 11 Y HA 0.529 5.080 4.550 0.001 0.000 0.334 11 Y C -1.454 174.486 175.900 0.068 0.000 1.179 11 Y CA -1.002 57.118 58.100 0.033 0.000 1.050 11 Y CB 1.267 39.750 38.460 0.040 0.000 1.308 11 Y HN 0.186 nan 8.280 nan 0.000 0.456 12 E N 1.448 121.817 120.200 0.282 0.000 2.241 12 E HA 0.147 4.498 4.350 0.001 0.000 0.263 12 E C -1.526 175.243 176.600 0.282 0.000 0.882 12 E CA -0.816 55.693 56.400 0.181 0.000 0.769 12 E CB 2.602 32.319 29.700 0.029 0.000 1.185 12 E HN 0.803 nan 8.360 nan 0.000 0.415 13 E N 2.537 122.882 120.200 0.242 0.000 2.328 13 E HA 0.059 4.409 4.350 0.001 0.000 0.265 13 E C 0.885 177.457 176.600 -0.046 0.000 1.057 13 E CA -0.050 56.293 56.400 -0.094 0.000 0.916 13 E CB 0.677 30.296 29.700 -0.135 0.000 0.993 13 E HN 0.376 nan 8.360 nan 0.000 0.446 14 V N 2.887 122.770 119.914 -0.051 0.000 2.922 14 V HA 0.293 4.414 4.120 0.001 0.000 0.242 14 V C 0.345 176.534 176.094 0.158 0.000 1.094 14 V CA 0.411 62.764 62.300 0.089 0.000 1.106 14 V CB -0.589 31.399 31.823 0.275 0.000 0.799 14 V HN 0.564 nan 8.190 nan 0.000 0.474 15 F N -1.803 118.071 119.950 -0.126 0.000 2.877 15 F HA 0.863 5.390 4.527 0.001 0.000 0.319 15 F C -0.873 174.961 175.800 0.055 0.000 1.174 15 F CA -0.843 57.117 58.000 -0.067 0.000 0.903 15 F CB 1.011 39.918 39.000 -0.154 0.000 1.357 15 F HN -0.179 nan 8.300 nan 0.000 0.472 16 S N 0.727 116.577 115.700 0.251 0.000 2.568 16 S HA 0.836 5.307 4.470 0.001 0.000 0.293 16 S C -1.152 173.659 174.600 0.352 0.000 1.089 16 S CA -0.739 57.587 58.200 0.210 0.000 0.945 16 S CB 1.877 65.146 63.200 0.114 0.000 1.077 16 S HN 0.569 nan 8.310 nan 0.000 0.485 17 I N 1.544 122.307 120.570 0.321 0.000 2.533 17 I HA 0.371 4.542 4.170 0.001 0.000 0.290 17 I C -0.703 175.506 176.117 0.152 0.000 1.056 17 I CA -0.544 60.921 61.300 0.275 0.000 1.057 17 I CB 2.455 40.676 38.000 0.369 0.000 1.240 17 I HN 0.417 nan 8.210 nan 0.000 0.423 18 T N 6.559 121.176 114.554 0.105 0.000 2.758 18 T HA 0.607 4.958 4.350 0.001 0.000 0.285 18 T C -0.246 174.477 174.700 0.040 0.000 0.981 18 T CA -0.243 61.891 62.100 0.058 0.000 0.965 18 T CB 0.964 69.861 68.868 0.048 0.000 0.927 18 T HN 0.267 nan 8.240 nan 0.000 0.448 19 I N 2.523 123.101 120.570 0.013 0.000 2.441 19 I HA 0.331 4.502 4.170 0.001 0.000 0.295 19 I C 0.247 176.354 176.117 -0.017 0.000 0.994 19 I CA -0.584 60.704 61.300 -0.020 0.000 1.144 19 I CB 1.967 39.921 38.000 -0.077 0.000 1.314 19 I HN 0.490 nan 8.210 nan 0.000 0.445 20 T N 5.948 120.492 114.554 -0.018 0.000 2.749 20 T HA 0.449 4.800 4.350 0.001 0.000 0.287 20 T C -0.223 174.464 174.700 -0.022 0.000 0.970 20 T CA -0.512 61.582 62.100 -0.011 0.000 0.980 20 T CB 1.118 69.985 68.868 -0.002 0.000 0.924 20 T HN 0.380 nan 8.240 nan 0.000 0.456 21 V N 0.792 120.696 119.914 -0.017 0.000 2.850 21 V HA 0.707 4.827 4.120 0.001 0.000 0.315 21 V C -0.091 175.997 176.094 -0.010 0.000 1.064 21 V CA -0.996 61.291 62.300 -0.020 0.000 0.979 21 V CB 1.863 33.673 31.823 -0.021 0.000 1.039 21 V HN 0.614 nan 8.190 nan 0.000 0.452 22 D N 1.070 121.464 120.400 -0.009 0.000 2.466 22 D HA 0.290 4.931 4.640 0.001 0.000 0.262 22 D C -0.095 176.204 176.300 -0.001 0.000 1.177 22 D CA -0.605 53.393 54.000 -0.003 0.000 1.035 22 D CB 1.346 42.145 40.800 -0.001 0.000 1.105 22 D HN 0.670 nan 8.370 nan 0.000 0.551 23 K N 0.830 121.231 120.400 0.001 0.000 2.436 23 K HA 0.128 4.449 4.320 0.001 0.000 0.275 23 K C -2.127 174.474 176.600 0.001 0.000 0.999 23 K CA -1.026 55.262 56.287 0.003 0.000 0.980 23 K CB 0.257 32.760 32.500 0.004 0.000 0.919 23 K HN 0.257 nan 8.250 nan 0.000 0.484 24 P HA -0.011 nan 4.420 nan 0.000 0.266 24 P C -0.510 176.791 177.300 0.002 0.000 1.195 24 P CA 0.378 63.477 63.100 -0.000 0.000 0.768 24 P CB 0.307 32.006 31.700 -0.002 0.000 0.838 25 I N 3.483 124.055 120.570 0.003 0.000 2.281 25 I HA 0.103 4.274 4.170 0.001 0.000 0.293 25 I C 0.373 176.493 176.117 0.005 0.000 1.085 25 I CA -0.740 60.563 61.300 0.005 0.000 1.257 25 I CB 0.247 38.251 38.000 0.007 0.000 1.430 25 I HN 0.186 nan 8.210 nan 0.000 0.489 26 L N 7.954 129.180 121.223 0.004 0.000 2.360 26 L HA 0.229 4.570 4.340 0.001 0.000 0.276 26 L C 0.702 177.575 176.870 0.005 0.000 1.121 26 L CA 0.577 55.419 54.840 0.004 0.000 0.845 26 L CB 0.548 42.610 42.059 0.004 0.000 1.143 26 L HN 0.438 nan 8.230 nan 0.000 0.452 27 I N 3.418 123.991 120.570 0.005 0.000 2.729 27 I HA 0.404 4.574 4.170 0.001 0.000 0.256 27 I C 1.087 177.208 176.117 0.005 0.000 1.115 27 I CA 0.761 62.065 61.300 0.006 0.000 1.446 27 I CB -1.335 36.669 38.000 0.007 0.000 1.176 27 I HN 0.681 nan 8.210 nan 0.000 0.446 28 G N 0.304 109.107 108.800 0.005 0.000 2.489 28 G HA2 0.492 4.453 3.960 0.001 0.000 0.291 28 G HA3 0.492 4.453 3.960 0.001 0.000 0.291 28 G C -1.654 173.249 174.900 0.004 0.000 1.487 28 G CA -0.422 44.681 45.100 0.005 0.000 0.795 28 G HN 0.109 nan 8.290 nan 0.000 0.513 29 Q N -0.266 119.537 119.800 0.004 0.000 2.391 29 Q HA 0.577 4.918 4.340 0.001 0.000 0.279 29 Q C -1.874 174.128 176.000 0.004 0.000 1.028 29 Q CA -0.746 55.060 55.803 0.004 0.000 0.836 29 Q CB 2.785 31.526 28.738 0.005 0.000 1.414 29 Q HN 0.815 nan 8.270 nan 0.000 0.397 30 D N 0.392 120.795 120.400 0.004 0.000 2.677 30 D HA 0.178 4.818 4.640 0.001 0.000 0.298 30 D C -0.831 175.472 176.300 0.004 0.000 1.250 30 D CA -0.422 53.580 54.000 0.004 0.000 0.888 30 D CB 0.715 41.517 40.800 0.003 0.000 1.397 30 D HN 0.484 nan 8.370 nan 0.000 0.461 31 D N -0.318 120.084 120.400 0.003 0.000 2.491 31 D HA 0.306 4.947 4.640 0.001 0.000 0.228 31 D C 0.819 177.121 176.300 0.003 0.000 1.183 31 D CA 0.081 54.083 54.000 0.003 0.000 0.827 31 D CB 0.591 41.393 40.800 0.003 0.000 0.989 31 D HN 0.340 nan 8.370 nan 0.000 0.494 32 I N -0.401 120.171 120.570 0.003 0.000 3.393 32 I HA -0.096 4.075 4.170 0.001 0.000 0.250 32 I C 2.329 178.448 176.117 0.004 0.000 1.122 32 I CA 0.243 61.545 61.300 0.003 0.000 1.484 32 I CB 0.001 38.003 38.000 0.003 0.000 1.468 32 I HN -0.119 nan 8.210 nan 0.000 0.461 33 V N -0.724 119.193 119.914 0.004 0.000 2.878 33 V HA 0.494 4.615 4.120 0.001 0.000 0.250 33 V C 1.065 177.162 176.094 0.005 0.000 1.075 33 V CA 0.656 62.959 62.300 0.005 0.000 1.096 33 V CB -0.899 30.927 31.823 0.005 0.000 0.724 33 V HN 0.636 nan 8.190 nan 0.000 0.467 34 G N 0.661 109.464 108.800 0.005 0.000 2.472 34 G HA2 -0.158 3.803 3.960 0.001 0.000 0.205 34 G HA3 -0.158 3.803 3.960 0.001 0.000 0.205 34 G C -0.330 174.573 174.900 0.004 0.000 1.270 34 G CA -0.048 45.055 45.100 0.005 0.000 0.974 34 G HN 0.753 nan 8.290 nan 0.000 0.542 35 R N 0.362 120.864 120.500 0.004 0.000 2.343 35 R HA 0.641 4.982 4.340 0.001 0.000 0.320 35 R C -0.163 176.138 176.300 0.002 0.000 0.956 35 R CA -0.813 55.289 56.100 0.003 0.000 0.836 35 R CB 1.077 31.380 30.300 0.004 0.000 1.151 35 R HN 0.658 nan 8.270 nan 0.000 0.450 36 R N 3.344 123.845 120.500 0.003 0.000 2.346 36 R HA 0.217 4.558 4.340 0.001 0.000 0.311 36 R C -1.224 175.077 176.300 0.003 0.000 0.983 36 R CA -0.209 55.893 56.100 0.003 0.000 0.880 36 R CB 1.017 31.320 30.300 0.006 0.000 1.100 36 R HN 0.759 nan 8.270 nan 0.000 0.453 37 Q N 4.019 123.820 119.800 0.001 0.000 2.416 37 Q HA 0.423 4.764 4.340 0.001 0.000 0.281 37 Q C -1.360 174.642 176.000 0.004 0.000 1.067 37 Q CA -1.014 54.790 55.803 0.002 0.000 0.809 37 Q CB 1.822 30.559 28.738 -0.002 0.000 1.418 37 Q HN 0.443 nan 8.270 nan 0.000 0.411 38 L N 2.286 123.512 121.223 0.006 0.000 2.282 38 L HA 0.500 4.841 4.340 0.001 0.000 0.288 38 L C -0.610 176.264 176.870 0.006 0.000 1.033 38 L CA -1.109 53.737 54.840 0.010 0.000 0.807 38 L CB 1.246 43.314 42.059 0.015 0.000 1.209 38 L HN 0.569 nan 8.230 nan 0.000 0.423 39 I N 4.591 125.164 120.570 0.004 0.000 2.328 39 I HA 0.342 4.513 4.170 0.001 0.000 0.287 39 I C -2.261 173.854 176.117 -0.002 0.000 1.012 39 I CA -2.667 58.631 61.300 -0.003 0.000 1.195 39 I CB 0.921 38.914 38.000 -0.012 0.000 1.350 39 I HN 0.227 nan 8.210 nan 0.000 0.464 40 P HA 0.309 nan 4.420 nan 0.000 0.276 40 P C -0.168 177.122 177.300 -0.017 0.000 1.230 40 P CA -0.192 62.907 63.100 -0.001 0.000 0.776 40 P CB 0.846 32.548 31.700 0.003 0.000 0.888 41 I N 4.220 124.773 120.570 -0.028 0.000 2.312 41 I HA 0.084 4.254 4.170 0.001 0.000 0.291 41 I C 1.416 177.516 176.117 -0.027 0.000 1.031 41 I CA -0.402 60.865 61.300 -0.056 0.000 1.293 41 I CB 0.746 38.672 38.000 -0.123 0.000 1.403 41 I HN 0.281 nan 8.210 nan 0.000 0.484 42 I N 3.694 124.250 120.570 -0.023 0.000 2.339 42 I HA -0.026 4.145 4.170 0.001 0.000 0.245 42 I C 1.148 177.261 176.117 -0.007 0.000 1.096 42 I CA 1.133 62.427 61.300 -0.009 0.000 1.408 42 I CB -0.845 37.152 38.000 -0.006 0.000 1.092 42 I HN 0.723 nan 8.210 nan 0.000 0.423 43 S N -1.207 114.486 115.700 -0.012 0.000 2.636 43 S HA 0.765 5.236 4.470 0.001 0.000 0.268 43 S C -0.535 174.061 174.600 -0.006 0.000 1.159 43 S CA -0.106 58.092 58.200 -0.003 0.000 0.815 43 S CB 1.806 65.008 63.200 0.002 0.000 1.130 43 S HN 0.441 nan 8.310 nan 0.000 0.471 44 G N 0.196 109.002 108.800 0.010 0.000 2.658 44 G HA2 0.499 4.460 3.960 0.001 0.000 0.301 44 G HA3 0.499 4.460 3.960 0.001 0.000 0.301 44 G C -2.114 172.811 174.900 0.042 0.000 1.481 44 G CA -0.782 44.333 45.100 0.024 0.000 0.931 44 G HN 0.699 nan 8.290 nan 0.000 0.573 45 K N 1.613 122.046 120.400 0.055 0.000 2.307 45 K HA 0.667 4.988 4.320 0.001 0.000 0.263 45 K C -0.570 176.088 176.600 0.098 0.000 0.973 45 K CA -0.590 55.732 56.287 0.058 0.000 0.846 45 K CB 1.780 34.308 32.500 0.048 0.000 1.100 45 K HN 0.275 nan 8.250 nan 0.000 0.438 46 V N 3.440 123.411 119.914 0.094 0.000 2.427 46 V HA 0.456 4.576 4.120 0.001 0.000 0.286 46 V C -0.525 175.654 176.094 0.140 0.000 1.034 46 V CA -0.534 61.857 62.300 0.151 0.000 0.893 46 V CB 1.288 33.161 31.823 0.083 0.000 0.982 46 V HN 0.954 nan 8.190 nan 0.000 0.452 47 S N 2.593 118.426 115.700 0.222 0.000 2.533 47 S HA 0.977 5.448 4.470 0.001 0.000 0.271 47 S C -0.510 174.243 174.600 0.255 0.000 1.143 47 S CA -0.110 58.203 58.200 0.188 0.000 0.891 47 S CB 2.107 65.381 63.200 0.123 0.000 1.105 47 S HN 1.688 nan 8.310 nan 0.000 0.468 48 G N 1.202 110.136 108.800 0.223 0.000 2.325 48 G HA2 0.230 4.191 3.960 0.001 0.000 0.297 48 G HA3 0.230 4.191 3.960 0.001 0.000 0.297 48 G C -1.746 173.271 174.900 0.194 0.000 1.448 48 G CA -1.054 44.185 45.100 0.232 0.000 0.838 48 G HN 0.878 nan 8.290 nan 0.000 0.579 49 N N 0.440 119.231 118.700 0.152 0.000 2.429 49 N HA -0.002 4.739 4.740 0.001 0.000 0.271 49 N C 0.588 176.188 175.510 0.151 0.000 1.272 49 N CA 0.791 53.908 53.050 0.111 0.000 0.921 49 N CB -0.239 38.287 38.487 0.066 0.000 1.128 49 N HN 0.636 nan 8.380 nan 0.000 0.481 50 N N 1.906 120.682 118.700 0.127 0.000 2.725 50 N HA -0.258 4.483 4.740 0.001 0.000 0.249 50 N C -1.452 174.198 175.510 0.232 0.000 1.103 50 N CA 0.558 53.687 53.050 0.133 0.000 0.707 50 N CB -1.083 37.464 38.487 0.101 0.000 1.043 50 N HN 0.483 nan 8.380 nan 0.000 0.553 51 F N 0.873 120.843 119.950 0.033 0.000 3.167 51 F HA 0.367 4.894 4.527 0.001 0.000 0.389 51 F C -1.274 174.486 175.800 -0.066 0.000 1.233 51 F CA -0.627 57.353 58.000 -0.034 0.000 1.238 51 F CB 0.652 39.618 39.000 -0.057 0.000 1.971 51 F HN -0.112 nan 8.300 nan 0.000 0.651 52 N N 2.688 121.312 118.700 -0.126 0.000 2.310 52 N HA 0.793 5.534 4.740 0.001 0.000 0.292 52 N C -0.260 175.161 175.510 -0.148 0.000 1.049 52 N CA -0.326 52.684 53.050 -0.068 0.000 0.849 52 N CB 2.326 40.807 38.487 -0.009 0.000 1.532 52 N HN 0.731 nan 8.380 nan 0.000 0.479 53 G N 0.963 109.700 108.800 -0.105 0.000 2.498 53 G HA2 0.237 4.198 3.960 0.001 0.000 0.181 53 G HA3 0.237 4.198 3.960 0.001 0.000 0.181 53 G C -1.809 173.058 174.900 -0.054 0.000 1.169 53 G CA -0.584 44.452 45.100 -0.107 0.000 0.992 53 G HN 0.593 nan 8.290 nan 0.000 0.490 54 K N -1.027 119.340 120.400 -0.056 0.000 2.480 54 K HA 0.785 5.106 4.320 0.001 0.000 0.258 54 K C -1.235 175.370 176.600 0.008 0.000 0.990 54 K CA -0.883 55.397 56.287 -0.011 0.000 0.857 54 K CB 2.357 34.850 32.500 -0.012 0.000 1.384 54 K HN 0.418 nan 8.250 nan 0.000 0.446 55 V N 2.721 122.661 119.914 0.044 0.000 2.583 55 V HA 0.198 4.319 4.120 0.001 0.000 0.287 55 V C 0.348 176.477 176.094 0.059 0.000 1.051 55 V CA -0.636 61.715 62.300 0.084 0.000 1.010 55 V CB 0.764 32.636 31.823 0.082 0.000 0.988 55 V HN 0.557 nan 8.190 nan 0.000 0.478 56 L N 5.687 126.959 121.223 0.081 0.000 2.454 56 L HA 0.427 4.767 4.340 0.001 0.000 0.256 56 L C -1.963 174.944 176.870 0.062 0.000 1.136 56 L CA -1.710 53.162 54.840 0.055 0.000 0.804 56 L CB 0.535 42.624 42.059 0.050 0.000 1.181 56 L HN 0.453 nan 8.230 nan 0.000 0.469 57 P HA 0.145 nan 4.420 nan 0.000 0.270 57 P C 0.389 177.724 177.300 0.058 0.000 1.223 57 P CA 0.270 63.393 63.100 0.038 0.000 0.785 57 P CB 0.550 32.261 31.700 0.020 0.000 0.923 58 G N -0.355 108.478 108.800 0.055 0.000 2.144 58 G HA2 -0.091 3.870 3.960 0.001 0.000 0.218 58 G HA3 -0.091 3.870 3.960 0.001 0.000 0.218 58 G C 0.475 175.436 174.900 0.102 0.000 0.988 58 G CA -0.323 44.818 45.100 0.067 0.000 0.659 58 G HN 0.887 nan 8.290 nan 0.000 0.522 59 G N -0.133 108.729 108.800 0.104 0.000 2.372 59 G HA2 0.623 4.584 3.960 0.001 0.000 0.283 59 G HA3 0.623 4.584 3.960 0.001 0.000 0.283 59 G C -0.376 174.570 174.900 0.078 0.000 1.177 59 G CA -0.372 44.810 45.100 0.136 0.000 0.842 59 G HN 0.479 nan 8.290 nan 0.000 0.503 60 I N 1.872 122.505 120.570 0.105 0.000 2.607 60 I HA 0.232 4.403 4.170 0.001 0.000 0.290 60 I C -1.503 174.661 176.117 0.078 0.000 1.129 60 I CA -0.850 60.490 61.300 0.066 0.000 1.042 60 I CB 2.307 40.346 38.000 0.064 0.000 1.242 60 I HN 0.391 nan 8.210 nan 0.000 0.421 61 D N 3.834 124.259 120.400 0.042 0.000 2.329 61 D HA 0.223 4.864 4.640 0.001 0.000 0.232 61 D C -0.396 175.923 176.300 0.032 0.000 1.088 61 D CA 0.211 54.239 54.000 0.046 0.000 0.835 61 D CB 1.338 42.153 40.800 0.026 0.000 1.078 61 D HN 0.377 nan 8.370 nan 0.000 0.495 62 S N 3.498 119.221 115.700 0.038 0.000 2.438 62 S HA 0.373 4.844 4.470 0.001 0.000 0.293 62 S C -0.649 173.961 174.600 0.017 0.000 1.141 62 S CA -0.589 57.627 58.200 0.027 0.000 1.080 62 S CB 0.338 63.557 63.200 0.032 0.000 0.978 62 S HN 0.419 nan 8.310 nan 0.000 0.479 63 Q N 3.164 122.968 119.800 0.005 0.000 2.375 63 Q HA 0.603 4.943 4.340 0.001 0.000 0.271 63 Q C -1.343 174.653 176.000 -0.006 0.000 1.074 63 Q CA -0.782 55.017 55.803 -0.007 0.000 0.808 63 Q CB 2.675 31.398 28.738 -0.025 0.000 1.327 63 Q HN 0.702 nan 8.270 nan 0.000 0.441 64 I N 1.268 121.834 120.570 -0.007 0.000 2.478 64 I HA 0.271 4.441 4.170 0.001 0.000 0.287 64 I C -1.364 174.748 176.117 -0.008 0.000 1.042 64 I CA -0.768 60.530 61.300 -0.004 0.000 1.067 64 I CB 1.723 39.724 38.000 0.002 0.000 1.233 64 I HN 0.389 nan 8.210 nan 0.000 0.431 65 V N 7.954 127.865 119.914 -0.006 0.000 2.389 65 V HA 0.443 4.564 4.120 0.001 0.000 0.264 65 V C 0.563 176.659 176.094 0.004 0.000 1.049 65 V CA -0.733 61.566 62.300 -0.002 0.000 0.932 65 V CB 0.336 32.160 31.823 0.000 0.000 1.011 65 V HN 0.600 nan 8.190 nan 0.000 0.475 66 R N 5.626 126.130 120.500 0.005 0.000 2.738 66 R HA 0.199 4.540 4.340 0.001 0.000 0.268 66 R C -1.542 174.763 176.300 0.008 0.000 1.062 66 R CA -2.276 53.828 56.100 0.007 0.000 1.158 66 R CB -0.040 30.264 30.300 0.007 0.000 1.046 66 R HN 0.322 nan 8.270 nan 0.000 0.493 67 P HA -0.142 nan 4.420 nan 0.000 0.218 67 P C 0.485 177.790 177.300 0.008 0.000 1.148 67 P CA 1.299 64.403 63.100 0.007 0.000 0.822 67 P CB 0.115 31.818 31.700 0.005 0.000 0.784 68 D N -1.401 119.004 120.400 0.008 0.000 2.378 68 D HA 0.001 4.641 4.640 0.001 0.000 0.227 68 D C 1.447 177.757 176.300 0.016 0.000 1.012 68 D CA 0.872 54.877 54.000 0.010 0.000 0.905 68 D CB -0.963 39.841 40.800 0.007 0.000 0.895 68 D HN 0.249 nan 8.370 nan 0.000 0.532 69 G N 0.602 109.413 108.800 0.018 0.000 2.217 69 G HA2 -0.323 3.638 3.960 0.001 0.000 0.246 69 G HA3 -0.323 3.638 3.960 0.001 0.000 0.246 69 G C 0.249 175.167 174.900 0.029 0.000 0.990 69 G CA 0.213 45.329 45.100 0.027 0.000 0.627 69 G HN 0.644 nan 8.290 nan 0.000 0.522 70 K N 0.764 121.178 120.400 0.022 0.000 2.416 70 K HA 0.407 4.728 4.320 0.001 0.000 0.283 70 K C 0.132 176.738 176.600 0.011 0.000 1.037 70 K CA -0.062 56.238 56.287 0.022 0.000 0.995 70 K CB 0.257 32.768 32.500 0.018 0.000 0.938 70 K HN 0.271 nan 8.250 nan 0.000 0.475 71 C N 5.017 124.316 119.300 -0.002 0.000 2.330 71 C HA 0.335 4.796 4.460 0.001 0.000 0.344 71 C C -0.547 174.432 174.990 -0.019 0.000 1.273 71 C CA -0.433 58.567 59.018 -0.031 0.000 1.879 71 C CB -0.165 27.520 27.740 -0.092 0.000 2.376 71 C HN 0.874 nan 8.230 nan 0.000 0.534 72 E N 4.378 124.572 120.200 -0.010 0.000 2.158 72 E HA 0.597 4.948 4.350 0.001 0.000 0.271 72 E C -1.291 175.310 176.600 0.002 0.000 0.911 72 E CA -0.301 56.102 56.400 0.006 0.000 0.767 72 E CB 1.432 31.139 29.700 0.011 0.000 1.120 72 E HN 0.541 nan 8.360 nan 0.000 0.405 73 L N 1.903 123.137 121.223 0.017 0.000 2.365 73 L HA 0.500 4.841 4.340 0.001 0.000 0.273 73 L C -0.319 176.574 176.870 0.038 0.000 1.000 73 L CA -0.515 54.341 54.840 0.026 0.000 0.819 73 L CB 2.105 44.192 42.059 0.047 0.000 1.284 73 L HN 0.324 nan 8.230 nan 0.000 0.418 74 S N 1.818 117.541 115.700 0.039 0.000 2.746 74 S HA 0.840 5.311 4.470 0.001 0.000 0.273 74 S C -0.831 173.806 174.600 0.062 0.000 1.172 74 S CA -0.378 57.846 58.200 0.040 0.000 1.116 74 S CB 0.821 64.037 63.200 0.028 0.000 1.057 74 S HN 0.754 nan 8.310 nan 0.000 0.483 75 A N 4.707 127.583 122.820 0.093 0.000 2.312 75 A HA 0.845 5.165 4.320 0.001 0.000 0.326 75 A C -0.177 177.504 177.584 0.160 0.000 1.172 75 A CA -0.765 51.376 52.037 0.174 0.000 0.821 75 A CB 0.815 19.984 19.000 0.281 0.000 1.166 75 A HN 0.820 nan 8.150 nan 0.000 0.493 76 R N 1.117 121.744 120.500 0.211 0.000 2.451 76 R HA 0.592 4.933 4.340 0.001 0.000 0.307 76 R C -1.611 174.876 176.300 0.311 0.000 0.965 76 R CA -0.321 55.858 56.100 0.131 0.000 0.865 76 R CB 1.476 31.885 30.300 0.182 0.000 1.174 76 R HN 0.872 nan 8.270 nan 0.000 0.455 77 Y N -0.819 119.497 120.300 0.026 0.000 2.750 77 Y HA 0.817 5.368 4.550 0.002 0.000 0.335 77 Y C -1.704 174.270 175.900 0.123 0.000 1.252 77 Y CA -1.474 56.686 58.100 0.100 0.000 1.064 77 Y CB 1.128 39.628 38.460 0.066 0.000 1.321 77 Y HN 0.515 nan 8.280 nan 0.000 0.451 78 A N 1.585 124.565 122.820 0.267 0.000 2.423 78 A HA 0.891 5.212 4.320 0.001 0.000 0.304 78 A C -1.087 176.590 177.584 0.155 0.000 1.104 78 A CA -0.728 51.411 52.037 0.170 0.000 0.757 78 A CB 1.319 20.436 19.000 0.195 0.000 1.313 78 A HN 1.186 nan 8.150 nan 0.000 0.423 79 I N -1.632 118.971 120.570 0.055 0.000 2.892 79 I HA 0.829 5.000 4.170 0.001 0.000 0.306 79 I C -0.501 175.558 176.117 -0.097 0.000 1.078 79 I CA -0.995 60.301 61.300 -0.006 0.000 1.032 79 I CB 2.149 40.125 38.000 -0.039 0.000 1.229 79 I HN 0.658 nan 8.210 nan 0.000 0.435 80 R N 4.124 124.548 120.500 -0.126 0.000 2.561 80 R HA 0.640 4.981 4.340 0.001 0.000 0.297 80 R C -1.547 174.614 176.300 -0.232 0.000 0.969 80 R CA -0.703 55.294 56.100 -0.173 0.000 0.879 80 R CB 1.932 32.167 30.300 -0.108 0.000 1.178 80 R HN 0.775 nan 8.270 nan 0.000 0.445 81 L N 2.625 123.654 121.223 -0.323 0.000 2.439 81 L HA 0.186 4.527 4.340 0.001 0.000 0.259 81 L C 1.345 178.096 176.870 -0.198 0.000 1.129 81 L CA -0.497 54.135 54.840 -0.346 0.000 0.803 81 L CB 1.008 42.749 42.059 -0.530 0.000 1.161 81 L HN 0.764 nan 8.230 nan 0.000 0.462 82 D N -0.623 119.683 120.400 -0.156 0.000 2.312 82 D HA -0.195 4.445 4.640 0.001 0.000 0.211 82 D C 0.966 177.227 176.300 -0.066 0.000 0.964 82 D CA 0.702 54.648 54.000 -0.090 0.000 0.877 82 D CB -0.251 40.510 40.800 -0.066 0.000 0.924 82 D HN 0.620 nan 8.370 nan 0.000 0.515 83 D N -0.598 119.761 120.400 -0.068 0.000 2.340 83 D HA 0.109 4.749 4.640 0.001 0.000 0.220 83 D C 1.675 177.955 176.300 -0.032 0.000 1.039 83 D CA 0.725 54.708 54.000 -0.027 0.000 0.866 83 D CB -0.172 40.640 40.800 0.020 0.000 0.913 83 D HN 0.352 nan 8.370 nan 0.000 0.523 84 G N -0.362 108.394 108.800 -0.072 0.000 2.176 84 G HA2 -0.130 3.830 3.960 0.001 0.000 0.232 84 G HA3 -0.130 3.830 3.960 0.001 0.000 0.232 84 G C 0.463 175.307 174.900 -0.094 0.000 0.986 84 G CA 0.130 45.188 45.100 -0.070 0.000 0.643 84 G HN 0.804 nan 8.290 nan 0.000 0.522 85 A N 0.092 122.823 122.820 -0.148 0.000 2.388 85 A HA 0.888 5.208 4.320 0.001 0.000 0.257 85 A C 0.626 178.043 177.584 -0.277 0.000 1.095 85 A CA 0.965 52.871 52.037 -0.217 0.000 0.791 85 A CB 0.863 19.611 19.000 -0.419 0.000 1.029 85 A HN 2.051 nan 8.150 nan 0.000 0.489 86 A N 1.792 124.521 122.820 -0.151 0.000 2.337 86 A HA 0.750 5.070 4.320 0.001 0.000 0.329 86 A C -0.681 176.910 177.584 0.011 0.000 1.146 86 A CA -0.429 51.558 52.037 -0.083 0.000 0.800 86 A CB 0.492 19.472 19.000 -0.033 0.000 1.220 86 A HN 0.727 nan 8.150 nan 0.000 0.472 87 I N 1.568 122.114 120.570 -0.040 0.000 2.499 87 I HA 0.270 4.441 4.170 0.001 0.000 0.288 87 I C -0.992 175.195 176.117 0.118 0.000 1.048 87 I CA -0.331 60.948 61.300 -0.035 0.000 1.062 87 I CB 1.863 39.723 38.000 -0.233 0.000 1.238 87 I HN 0.675 nan 8.210 nan 0.000 0.426 88 Y N 7.364 127.693 120.300 0.049 0.000 2.323 88 Y HA 0.748 5.298 4.550 0.001 0.000 0.331 88 Y C -0.813 175.047 175.900 -0.067 0.000 1.092 88 Y CA -0.870 57.237 58.100 0.012 0.000 1.150 88 Y CB 0.887 39.405 38.460 0.096 0.000 1.200 88 Y HN 0.393 nan 8.280 nan 0.000 0.472 89 I N 5.770 125.855 120.570 -0.808 0.000 2.498 89 I HA 0.321 4.491 4.170 0.001 0.000 0.290 89 I C -0.984 174.535 176.117 -0.997 0.000 1.032 89 I CA -0.832 59.969 61.300 -0.831 0.000 1.073 89 I CB 2.089 39.608 38.000 -0.802 0.000 1.251 89 I HN 0.594 nan 8.210 nan 0.000 0.426 90 E N 5.125 124.885 120.200 -0.734 0.000 2.176 90 E HA 0.349 4.700 4.350 0.001 0.000 0.267 90 E C -1.151 175.264 176.600 -0.308 0.000 0.893 90 E CA -0.631 55.503 56.400 -0.443 0.000 0.761 90 E CB 1.286 30.797 29.700 -0.315 0.000 1.133 90 E HN 0.443 nan 8.360 nan 0.000 0.409 91 N N 3.577 122.188 118.700 -0.149 0.000 2.491 91 N HA 0.301 5.042 4.740 0.001 0.000 0.274 91 N C -1.901 173.597 175.510 -0.021 0.000 1.023 91 N CA -0.549 52.457 53.050 -0.073 0.000 0.902 91 N CB 0.922 39.443 38.487 0.056 0.000 1.267 91 N HN 0.477 nan 8.380 nan 0.000 0.503 92 N N 1.259 119.937 118.700 -0.038 0.000 2.407 92 N HA 0.764 5.505 4.740 0.001 0.000 0.277 92 N C -0.311 175.203 175.510 0.006 0.000 0.995 92 N CA -0.610 52.436 53.050 -0.007 0.000 0.903 92 N CB 1.878 40.356 38.487 -0.015 0.000 1.218 92 N HN 0.555 nan 8.380 nan 0.000 0.487 93 G N 0.959 109.781 108.800 0.036 0.000 2.634 93 G HA2 0.607 4.568 3.960 0.001 0.000 0.309 93 G HA3 0.607 4.568 3.960 0.001 0.000 0.309 93 G C -1.612 173.338 174.900 0.085 0.000 1.299 93 G CA -0.637 44.497 45.100 0.058 0.000 0.798 93 G HN 0.507 nan 8.290 nan 0.000 0.490 94 I N -2.518 118.128 120.570 0.127 0.000 2.865 94 I HA 0.895 5.066 4.170 0.001 0.000 0.302 94 I C -1.272 174.933 176.117 0.146 0.000 1.140 94 I CA -1.261 60.111 61.300 0.121 0.000 1.021 94 I CB 2.708 40.793 38.000 0.141 0.000 1.233 94 I HN 0.608 nan 8.210 nan 0.000 0.427 95 R N 3.103 123.616 120.500 0.021 0.000 2.502 95 R HA 0.584 4.925 4.340 0.001 0.000 0.298 95 R C -1.263 175.068 176.300 0.051 0.000 1.018 95 R CA -0.170 55.885 56.100 -0.076 0.000 0.899 95 R CB 1.920 31.857 30.300 -0.606 0.000 1.181 95 R HN 0.977 nan 8.270 nan 0.000 0.444 96 T N 0.646 115.308 114.554 0.181 0.000 2.863 96 T HA 0.614 4.965 4.350 0.001 0.000 0.285 96 T C -0.087 174.711 174.700 0.163 0.000 1.009 96 T CA -0.709 61.479 62.100 0.147 0.000 0.989 96 T CB 1.716 70.647 68.868 0.104 0.000 1.004 96 T HN 0.312 nan 8.240 nan 0.000 0.455 97 V N -0.080 119.887 119.914 0.088 0.000 2.815 97 V HA 0.861 4.981 4.120 0.001 0.000 0.314 97 V C -2.465 173.646 176.094 0.029 0.000 1.064 97 V CA -2.495 59.795 62.300 -0.017 0.000 0.952 97 V CB 0.964 32.722 31.823 -0.107 0.000 1.020 97 V HN 0.874 nan 8.190 nan 0.000 0.439 98 P HA 0.266 nan 4.420 nan 0.000 0.282 98 P C -0.160 177.249 177.300 0.181 0.000 1.286 98 P CA 0.026 63.195 63.100 0.115 0.000 0.777 98 P CB 0.578 32.361 31.700 0.138 0.000 1.184 99 D N -0.655 119.815 120.400 0.118 0.000 2.149 99 D HA -0.145 4.496 4.640 0.001 0.000 0.201 99 D C 1.443 177.759 176.300 0.025 0.000 0.972 99 D CA 1.028 55.062 54.000 0.058 0.000 0.835 99 D CB -0.323 40.492 40.800 0.025 0.000 0.966 99 D HN 0.478 nan 8.370 nan 0.000 0.476 100 E N 0.217 120.398 120.200 -0.031 0.000 2.482 100 E HA -0.135 4.216 4.350 0.001 0.000 0.196 100 E C 0.652 177.070 176.600 -0.303 0.000 1.047 100 E CA 0.579 56.856 56.400 -0.206 0.000 0.869 100 E CB -0.434 29.065 29.700 -0.335 0.000 0.836 100 E HN 0.548 nan 8.360 nan 0.000 0.520 101 Y N -0.228 120.042 120.300 -0.050 0.000 2.467 101 Y HA 0.343 4.894 4.550 0.001 0.000 0.250 101 Y C 1.994 177.868 175.900 -0.044 0.000 1.155 101 Y CA -0.421 57.640 58.100 -0.065 0.000 1.249 101 Y CB 0.176 38.565 38.460 -0.118 0.000 1.146 101 Y HN -0.100 nan 8.280 nan 0.000 0.524 102 I N 0.188 120.818 120.570 0.100 0.000 2.315 102 I HA -0.208 3.963 4.170 0.001 0.000 0.248 102 I C 1.950 178.092 176.117 0.042 0.000 1.117 102 I CA 1.270 62.609 61.300 0.066 0.000 1.404 102 I CB 0.081 38.108 38.000 0.046 0.000 1.071 102 I HN 0.179 nan 8.210 nan 0.000 0.419 103 E N 0.646 120.860 120.200 0.024 0.000 2.216 103 E HA -0.076 4.275 4.350 0.001 0.000 0.192 103 E C 2.256 178.867 176.600 0.019 0.000 0.988 103 E CA 1.038 57.446 56.400 0.014 0.000 0.834 103 E CB -0.194 29.506 29.700 -0.000 0.000 0.772 103 E HN 0.459 nan 8.360 nan 0.000 0.479 104 A N 1.066 123.902 122.820 0.027 0.000 1.877 104 A HA -0.151 4.169 4.320 0.001 0.000 0.216 104 A C 2.571 180.184 177.584 0.049 0.000 1.186 104 A CA 1.534 53.594 52.037 0.037 0.000 0.620 104 A CB -0.749 18.283 19.000 0.053 0.000 0.822 104 A HN 0.139 nan 8.150 nan 0.000 0.443 105 V N 0.149 120.100 119.914 0.063 0.000 2.392 105 V HA -0.178 3.942 4.120 0.001 0.000 0.249 105 V C 1.385 177.505 176.094 0.042 0.000 1.059 105 V CA 1.854 64.194 62.300 0.068 0.000 1.051 105 V CB -0.731 31.141 31.823 0.083 0.000 0.658 105 V HN 0.475 nan 8.190 nan 0.000 0.455 114 N N 0.724 119.407 118.700 -0.029 0.000 2.364 114 N HA 0.002 4.743 4.740 0.001 0.000 0.183 114 N C 1.630 177.088 175.510 -0.086 0.000 1.022 114 N CA 1.042 54.080 53.050 -0.020 0.000 0.883 114 N CB -0.126 38.353 38.487 -0.013 0.000 0.965 114 N HN 0.306 nan 8.380 nan 0.000 0.438 115 A N 0.945 123.598 122.820 -0.278 0.000 1.859 115 A HA -0.186 4.135 4.320 0.001 0.000 0.217 115 A C 0.242 177.669 177.584 -0.261 0.000 1.198 115 A CA 1.136 52.882 52.037 -0.485 0.000 0.629 115 A CB -1.056 17.246 19.000 -1.164 0.000 0.830 115 A HN 0.274 nan 8.150 nan 0.000 0.446 116 Y N -1.671 118.537 120.300 -0.153 0.000 2.805 116 Y HA 0.170 4.720 4.550 0.000 0.000 0.337 116 Y C 0.233 176.169 175.900 0.060 0.000 1.252 116 Y CA 0.614 58.681 58.100 -0.056 0.000 1.515 116 Y CB -0.214 38.219 38.460 -0.045 0.000 1.305 116 Y HN 0.377 nan 8.280 nan 0.000 0.600 117 Y N 5.103 125.499 120.300 0.160 0.000 2.341 117 Y HA 0.394 4.945 4.550 0.001 0.000 0.340 117 Y C -1.256 174.760 175.900 0.194 0.000 0.997 117 Y CA -1.437 56.739 58.100 0.127 0.000 1.149 117 Y CB 0.354 38.853 38.460 0.064 0.000 1.171 117 Y HN 0.576 nan 8.280 nan 0.000 0.494 118 F N 8.469 128.160 119.950 -0.431 0.000 2.902 118 F HA 0.545 5.073 4.527 0.002 0.000 0.368 118 F C -1.424 174.123 175.800 -0.423 0.000 1.202 118 F CA -0.856 56.949 58.000 -0.326 0.000 1.109 118 F CB 0.342 39.188 39.000 -0.257 0.000 1.418 118 F HN 0.490 nan 8.300 nan 0.000 0.527 119 R N 2.771 123.161 120.500 -0.183 0.000 2.725 119 R HA 0.552 4.892 4.340 0.001 0.000 0.277 119 R C -0.823 175.411 176.300 -0.110 0.000 0.987 119 R CA -0.675 55.251 56.100 -0.290 0.000 0.901 119 R CB 2.079 32.142 30.300 -0.395 0.000 1.207 119 R HN 0.656 nan 8.270 nan 0.000 0.463 120 T N -1.549 112.908 114.554 -0.162 0.000 2.864 120 T HA 0.613 4.964 4.350 0.001 0.000 0.299 120 T C -0.781 173.861 174.700 -0.097 0.000 1.166 120 T CA -0.768 61.272 62.100 -0.101 0.000 1.007 120 T CB 1.452 70.248 68.868 -0.119 0.000 1.219 120 T HN 0.263 nan 8.240 nan 0.000 0.506 121 I N 3.312 123.848 120.570 -0.057 0.000 2.382 121 I HA 0.448 4.619 4.170 0.001 0.000 0.285 121 I C -2.474 173.593 176.117 -0.084 0.000 1.007 121 I CA -2.660 58.619 61.300 -0.036 0.000 1.142 121 I CB 1.476 39.473 38.000 -0.005 0.000 1.289 121 I HN 0.539 nan 8.210 nan 0.000 0.453 122 P HA 0.341 nan 4.420 nan 0.000 0.286 122 P C -0.563 176.435 177.300 -0.504 0.000 1.261 122 P CA -0.299 62.590 63.100 -0.351 0.000 0.821 122 P CB 1.706 33.175 31.700 -0.385 0.000 1.013 123 T N 2.974 117.166 114.554 -0.604 0.000 2.807 123 T HA 0.593 4.944 4.350 0.001 0.000 0.279 123 T C -0.590 173.692 174.700 -0.697 0.000 0.993 123 T CA 0.020 61.837 62.100 -0.470 0.000 0.970 123 T CB 0.174 68.909 68.868 -0.221 0.000 0.950 123 T HN 0.125 nan 8.240 nan 0.000 0.441 124 F N 1.422 121.259 119.950 -0.187 0.000 2.538 124 F HA 0.594 5.122 4.527 0.001 0.000 0.325 124 F C 0.583 176.278 175.800 -0.176 0.000 1.066 124 F CA -1.116 56.735 58.000 -0.248 0.000 0.946 124 F CB 1.605 40.395 39.000 -0.349 0.000 1.199 124 F HN 0.408 nan 8.300 nan 0.000 0.473 125 E N 1.062 121.274 120.200 0.020 0.000 2.224 125 E HA 0.549 4.900 4.350 0.001 0.000 0.265 125 E C -1.394 174.956 176.600 -0.417 0.000 0.878 125 E CA -0.576 55.758 56.400 -0.111 0.000 0.759 125 E CB 1.768 31.513 29.700 0.076 0.000 1.164 125 E HN 0.772 nan 8.360 nan 0.000 0.414 126 T N 0.500 114.669 114.554 -0.642 0.000 2.901 126 T HA 0.435 4.786 4.350 0.001 0.000 0.293 126 T C -0.483 173.668 174.700 -0.915 0.000 1.084 126 T CA -0.586 61.061 62.100 -0.755 0.000 1.008 126 T CB 0.735 69.429 68.868 -0.290 0.000 1.170 126 T HN 0.443 nan 8.240 nan 0.000 0.509 127 Y N 0.310 120.617 120.300 0.010 0.000 2.738 127 Y HA 0.558 5.109 4.550 0.001 0.000 0.249 127 Y C 0.854 176.778 175.900 0.040 0.000 1.157 127 Y CA -0.723 57.386 58.100 0.016 0.000 1.189 127 Y CB 0.412 38.866 38.460 -0.010 0.000 1.262 127 Y HN 0.977 nan 8.280 nan 0.000 0.554 128 S N -2.104 113.681 115.700 0.143 0.000 2.550 128 S HA 0.464 4.935 4.470 0.001 0.000 0.270 128 S C -2.715 171.964 174.600 0.130 0.000 1.145 128 S CA -1.349 56.940 58.200 0.148 0.000 0.852 128 S CB 2.244 65.557 63.200 0.188 0.000 1.119 128 S HN -0.209 nan 8.310 nan 0.000 0.465 129 P HA -0.015 nan 4.420 nan 0.000 0.219 129 P C 1.178 178.519 177.300 0.069 0.000 1.146 129 P CA 0.918 64.064 63.100 0.075 0.000 0.808 129 P CB 0.117 31.851 31.700 0.056 0.000 0.779 130 K N -1.198 119.220 120.400 0.030 0.000 2.211 130 K HA -0.131 4.190 4.320 0.001 0.000 0.203 130 K C 0.694 177.143 176.600 -0.252 0.000 1.050 130 K CA 1.203 57.409 56.287 -0.136 0.000 0.945 130 K CB -0.142 32.209 32.500 -0.249 0.000 0.732 130 K HN 0.185 nan 8.250 nan 0.000 0.451 131 Y N -0.132 120.235 120.300 0.111 0.000 2.584 131 Y HA 0.180 4.731 4.550 0.002 0.000 0.254 131 Y C 1.510 177.269 175.900 -0.234 0.000 1.177 131 Y CA -0.303 57.751 58.100 -0.077 0.000 1.216 131 Y CB 0.525 38.889 38.460 -0.160 0.000 1.172 131 Y HN -0.069 nan 8.280 nan 0.000 0.529 132 K N 1.193 121.635 120.400 0.071 0.000 2.147 132 K HA -0.165 4.156 4.320 0.001 0.000 0.205 132 K C 1.837 178.496 176.600 0.100 0.000 1.049 132 K CA 1.814 58.137 56.287 0.060 0.000 0.936 132 K CB -0.374 32.185 32.500 0.098 0.000 0.722 132 K HN 0.630 nan 8.250 nan 0.000 0.446 133 W N 0.412 121.803 121.300 0.151 0.000 2.341 133 W HA -0.210 4.451 4.660 0.001 0.000 0.283 133 W C 1.256 178.030 176.519 0.425 0.000 1.215 133 W CA 0.467 57.974 57.345 0.271 0.000 1.211 133 W CB -0.911 28.687 29.460 0.230 0.000 1.131 133 W HN 0.020 nan 8.180 nan 0.000 0.552 134 M N 0.539 119.838 119.600 -0.502 0.000 2.374 134 M HA -0.083 4.397 4.480 0.001 0.000 0.264 134 M C 1.977 178.382 176.300 0.174 0.000 1.067 134 M CA 1.530 56.605 55.300 -0.374 0.000 1.103 134 M CB -0.306 31.740 32.600 -0.923 0.000 1.402 134 M HN -0.080 nan 8.290 nan 0.000 0.444 135 M N -0.762 118.898 119.600 0.100 0.000 2.495 135 M HA 0.043 4.524 4.480 0.001 0.000 0.237 135 M C 0.375 176.770 176.300 0.159 0.000 1.131 135 M CA 0.446 55.826 55.300 0.134 0.000 1.032 135 M CB 0.028 32.654 32.600 0.044 0.000 1.513 135 M HN 0.196 nan 8.290 nan 0.000 0.488 136 N N -0.354 118.472 118.700 0.210 0.000 2.240 136 N HA 0.173 4.913 4.740 0.001 0.000 0.240 136 N C -0.599 174.835 175.510 -0.126 0.000 1.277 136 N CA 0.102 53.188 53.050 0.059 0.000 0.873 136 N CB 1.020 39.515 38.487 0.014 0.000 1.222 136 N HN 0.349 nan 8.380 nan 0.000 0.507 137 H N -0.133 119.058 119.070 0.202 0.000 2.946 137 H HA 0.375 4.932 4.556 0.001 0.000 0.365 137 H C -0.339 175.007 175.328 0.029 0.000 1.197 137 H CA -0.589 55.485 56.048 0.042 0.000 1.131 137 H CB 2.343 32.036 29.762 -0.114 0.000 1.849 137 H HN -0.151 nan 8.280 nan 0.000 0.555 138 I N 1.890 122.482 120.570 0.036 0.000 2.440 138 I HA 0.217 4.388 4.170 0.001 0.000 0.294 138 I C -0.197 175.841 176.117 -0.133 0.000 0.995 138 I CA -0.068 61.269 61.300 0.063 0.000 1.306 138 I CB 0.140 38.173 38.000 0.056 0.000 1.407 138 I HN 0.347 nan 8.210 nan 0.000 0.501 139 F N 4.003 124.059 119.950 0.177 0.000 2.577 139 F HA 0.633 5.161 4.527 0.001 0.000 0.318 139 F C -0.000 175.853 175.800 0.090 0.000 1.065 139 F CA -0.825 57.292 58.000 0.194 0.000 0.929 139 F CB 2.014 41.202 39.000 0.313 0.000 1.237 139 F HN -0.001 nan 8.300 nan 0.000 0.468 140 V N 1.191 121.253 119.914 0.247 0.000 2.769 140 V HA 0.488 4.609 4.120 0.001 0.000 0.312 140 V C -1.033 175.083 176.094 0.037 0.000 1.061 140 V CA -0.988 61.356 62.300 0.073 0.000 0.931 140 V CB 1.996 33.795 31.823 -0.040 0.000 1.010 140 V HN 0.942 nan 8.190 nan 0.000 0.433 141 C N 4.524 123.723 119.300 -0.169 0.000 2.340 141 C HA 0.684 5.145 4.460 0.001 0.000 0.323 141 C C 0.127 174.902 174.990 -0.357 0.000 1.260 141 C CA -0.486 58.282 59.018 -0.417 0.000 1.464 141 C CB -0.530 26.737 27.740 -0.788 0.000 2.156 141 C HN 0.974 nan 8.230 nan 0.000 0.476 142 C N 5.571 124.711 119.300 -0.267 0.000 2.285 142 C HA 0.785 5.246 4.460 0.001 0.000 0.335 142 C C 0.840 175.579 174.990 -0.419 0.000 1.267 142 C CA -0.076 58.762 59.018 -0.299 0.000 1.762 142 C CB -0.677 26.980 27.740 -0.137 0.000 2.365 142 C HN 1.073 nan 8.230 nan 0.000 0.527 143 A N 3.438 125.871 122.820 -0.644 0.000 2.350 143 A HA 0.954 5.275 4.320 0.001 0.000 0.318 143 A C -0.421 176.824 177.584 -0.565 0.000 1.132 143 A CA -0.341 51.183 52.037 -0.855 0.000 0.811 143 A CB 1.167 19.140 19.000 -1.711 0.000 1.313 143 A HN 0.794 nan 8.150 nan 0.000 0.454 144 S N -0.344 115.188 115.700 -0.280 0.000 2.546 144 S HA 0.676 5.146 4.470 0.001 0.000 0.274 144 S C -0.673 174.017 174.600 0.149 0.000 1.121 144 S CA -0.858 57.378 58.200 0.059 0.000 0.887 144 S CB 1.763 64.981 63.200 0.031 0.000 1.094 144 S HN 0.842 nan 8.310 nan 0.000 0.474 145 R N 0.726 121.345 120.500 0.199 0.000 2.828 145 R HA 0.916 5.257 4.340 0.001 0.000 0.264 145 R C -1.307 175.064 176.300 0.118 0.000 1.022 145 R CA -0.843 55.331 56.100 0.123 0.000 1.021 145 R CB 0.579 30.898 30.300 0.033 0.000 1.163 145 R HN 0.392 nan 8.270 nan 0.000 0.494 146 L N -0.453 120.820 121.223 0.083 0.000 2.363 146 L HA 0.492 4.833 4.340 0.001 0.000 0.239 146 L C -1.735 175.170 176.870 0.057 0.000 1.172 146 L CA -1.754 53.128 54.840 0.070 0.000 1.126 146 L CB 0.541 42.631 42.059 0.052 0.000 1.616 146 L HN 0.538 nan 8.230 nan 0.000 0.457 147 P HA -0.245 nan 4.420 nan 0.000 0.247 147 P C -0.623 176.696 177.300 0.031 0.000 0.823 147 P CA 1.284 64.405 63.100 0.034 0.000 1.117 147 P CB 0.098 31.815 31.700 0.028 0.000 0.754 148 E N 0.520 120.734 120.200 0.023 0.000 3.626 148 E HA 0.189 4.539 4.350 0.001 0.000 0.245 148 E C -0.626 175.981 176.600 0.012 0.000 1.236 148 E CA -0.188 56.222 56.400 0.017 0.000 1.072 148 E CB -0.288 29.419 29.700 0.012 0.000 1.309 148 E HN 0.473 nan 8.360 nan 0.000 0.400 149 N N 0.076 118.787 118.700 0.018 0.000 2.976 149 N HA 0.049 4.789 4.740 0.001 0.000 0.249 149 N C -0.686 174.838 175.510 0.023 0.000 1.258 149 N CA -0.407 52.651 53.050 0.014 0.000 0.864 149 N CB 1.468 39.964 38.487 0.016 0.000 1.551 149 N HN 0.022 nan 8.380 nan 0.000 0.607 150 V N 1.481 121.407 119.914 0.019 0.000 2.583 150 V HA 0.483 4.604 4.120 0.001 0.000 0.287 150 V C -0.183 175.907 176.094 -0.007 0.000 1.051 150 V CA -0.482 61.834 62.300 0.027 0.000 1.010 150 V CB 1.122 32.986 31.823 0.067 0.000 0.988 150 V HN 0.570 nan 8.190 nan 0.000 0.478 151 L N 7.209 128.416 121.223 -0.028 0.000 2.275 151 L HA 0.635 4.975 4.340 0.001 0.000 0.288 151 L C -0.722 176.070 176.870 -0.129 0.000 1.046 151 L CA 0.066 54.880 54.840 -0.042 0.000 0.805 151 L CB 0.910 42.955 42.059 -0.023 0.000 1.193 151 L HN 0.745 nan 8.230 nan 0.000 0.426 152 L N 5.625 126.790 121.223 -0.097 0.000 2.349 152 L HA 0.551 4.892 4.340 0.001 0.000 0.278 152 L C -0.301 176.460 176.870 -0.183 0.000 0.996 152 L CA -0.578 54.127 54.840 -0.225 0.000 0.825 152 L CB 1.524 43.490 42.059 -0.154 0.000 1.243 152 L HN 0.510 nan 8.230 nan 0.000 0.412 153 K N 3.278 123.488 120.400 -0.316 0.000 2.235 153 K HA 0.556 4.876 4.320 0.001 0.000 0.266 153 K C -1.287 174.989 176.600 -0.541 0.000 0.980 153 K CA -0.402 55.694 56.287 -0.318 0.000 0.849 153 K CB 1.570 33.941 32.500 -0.215 0.000 1.098 153 K HN 0.253 nan 8.250 nan 0.000 0.445 154 F N 2.707 122.273 119.950 -0.640 0.000 2.415 154 F HA 0.328 4.856 4.527 0.001 0.000 0.348 154 F C -0.328 175.170 175.800 -0.504 0.000 1.119 154 F CA -0.661 57.011 58.000 -0.547 0.000 1.069 154 F CB 0.837 39.238 39.000 -0.998 0.000 1.124 154 F HN 0.381 nan 8.300 nan 0.000 0.472 155 Y N 2.233 122.610 120.300 0.129 0.000 2.341 155 Y HA 0.311 4.861 4.550 0.001 0.000 0.338 155 Y C 0.027 176.066 175.900 0.232 0.000 0.965 155 Y CA -1.190 56.998 58.100 0.148 0.000 1.108 155 Y CB 1.557 39.999 38.460 -0.029 0.000 1.180 155 Y HN 0.407 nan 8.280 nan 0.000 0.458 156 K N 4.359 124.930 120.400 0.284 0.000 2.297 156 K HA 0.266 4.587 4.320 0.001 0.000 0.286 156 K C -0.647 175.948 176.600 -0.008 0.000 1.053 156 K CA -0.441 55.783 56.287 -0.105 0.000 0.940 156 K CB 0.428 32.875 32.500 -0.089 0.000 1.019 156 K HN 0.598 nan 8.250 nan 0.000 0.475 157 I N 3.522 124.035 120.570 -0.095 0.000 2.452 157 I HA 0.025 4.196 4.170 0.001 0.000 0.287 157 I C 0.655 176.795 176.117 0.039 0.000 1.079 157 I CA 0.271 61.590 61.300 0.033 0.000 1.387 157 I CB 0.794 38.810 38.000 0.028 0.000 1.404 157 I HN 0.588 nan 8.210 nan 0.000 0.522 158 S N 0.000 115.738 115.700 0.064 0.000 2.498 158 S HA 0.000 4.471 4.470 0.001 0.000 0.327 158 S CA 0.000 58.230 58.200 0.049 0.000 1.107 158 S CB 0.000 63.204 63.200 0.006 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517