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 1uw9_1_F DATA FIRST_RESID 1 DATA SEQUENCE MMVWTPVNNK MFETFSYLPP LTDEQIAAQV DYIVANGWIP CLEFAEADKA DATA SEQUENCE YVSNESAIRF GSVSCLYYDN RYWTMWKLPM FGCRDPMQVL REIVACTKAF DATA SEQUENCE PDAYVRLVAF DNQKQVQIMG FLVQRPKSAR DWQPANKRSV 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 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 M N 3.035 122.674 119.600 0.065 0.000 2.423 2 M HA 0.604 5.085 4.480 0.001 0.000 0.335 2 M C -0.474 175.892 176.300 0.110 0.000 1.177 2 M CA -0.791 54.556 55.300 0.078 0.000 1.038 2 M CB 1.638 34.293 32.600 0.092 0.000 1.641 2 M HN 0.388 nan 8.290 nan 0.000 0.455 3 V N 2.328 122.300 119.914 0.097 0.000 2.398 3 V HA 0.268 4.388 4.120 0.001 0.000 0.286 3 V C -0.408 175.781 176.094 0.159 0.000 1.026 3 V CA -0.875 61.498 62.300 0.121 0.000 0.868 3 V CB 1.641 33.505 31.823 0.068 0.000 0.982 3 V HN 0.803 nan 8.190 nan 0.000 0.443 4 W N 4.376 125.688 121.300 0.019 0.000 2.368 4 W HA 0.140 4.800 4.660 0.001 0.000 0.316 4 W C 0.522 177.051 176.519 0.017 0.000 1.375 4 W CA 0.092 57.453 57.345 0.026 0.000 1.261 4 W CB 1.171 30.656 29.460 0.042 0.000 1.298 4 W HN 0.600 nan 8.180 nan 0.000 0.539 5 T N 7.980 122.333 114.554 -0.334 0.000 2.851 5 T HA 0.117 4.468 4.350 0.001 0.000 0.298 5 T C -1.039 173.586 174.700 -0.125 0.000 0.977 5 T CA -1.292 60.688 62.100 -0.200 0.000 1.126 5 T CB 1.290 70.017 68.868 -0.235 0.000 0.916 5 T HN 0.376 nan 8.240 nan 0.000 0.529 6 P HA 0.170 nan 4.420 nan 0.000 0.251 6 P C -0.284 177.005 177.300 -0.018 0.000 1.223 6 P CA 0.111 63.224 63.100 0.021 0.000 0.796 6 P CB 0.246 31.970 31.700 0.040 0.000 1.068 7 V N 0.316 120.198 119.914 -0.053 0.000 2.715 7 V HA 0.300 4.421 4.120 0.001 0.000 0.310 7 V C 0.181 176.223 176.094 -0.086 0.000 1.054 7 V CA -0.972 61.294 62.300 -0.055 0.000 0.928 7 V CB 2.009 33.801 31.823 -0.052 0.000 1.007 7 V HN -0.073 nan 8.190 nan 0.000 0.437 8 N N 2.686 121.341 118.700 -0.076 0.000 2.437 8 N HA 0.257 4.998 4.740 0.001 0.000 0.243 8 N C -0.193 175.297 175.510 -0.032 0.000 1.041 8 N CA -0.011 53.017 53.050 -0.038 0.000 0.940 8 N CB 0.350 38.824 38.487 -0.022 0.000 1.133 8 N HN 0.765 nan 8.380 nan 0.000 0.506 9 N N 2.376 121.065 118.700 -0.019 0.000 2.517 9 N HA 0.033 4.774 4.740 0.001 0.000 0.285 9 N C -0.744 174.797 175.510 0.052 0.000 1.528 9 N CA -0.345 52.695 53.050 -0.018 0.000 0.892 9 N CB 0.365 38.781 38.487 -0.119 0.000 1.356 9 N HN 0.286 nan 8.380 nan 0.000 0.495 10 K N 0.965 121.412 120.400 0.079 0.000 2.436 10 K HA 0.084 4.405 4.320 0.001 0.000 0.275 10 K C 0.314 177.028 176.600 0.189 0.000 0.999 10 K CA 0.358 56.672 56.287 0.046 0.000 0.980 10 K CB 0.845 33.280 32.500 -0.108 0.000 0.919 10 K HN 0.227 nan 8.250 nan 0.000 0.484 11 M N 1.208 120.895 119.600 0.144 0.000 2.872 11 M HA 0.381 4.862 4.480 0.001 0.000 0.290 11 M C -0.090 176.341 176.300 0.219 0.000 1.180 11 M CA -0.535 54.879 55.300 0.190 0.000 0.839 11 M CB 0.462 33.151 32.600 0.147 0.000 1.667 11 M HN 0.505 nan 8.290 nan 0.000 0.512 12 F N 0.541 120.595 119.950 0.172 0.000 2.505 12 F HA 0.191 4.719 4.527 0.001 0.000 0.383 12 F C 0.280 176.125 175.800 0.074 0.000 1.509 12 F CA -0.058 58.017 58.000 0.125 0.000 1.101 12 F CB 0.472 39.541 39.000 0.115 0.000 1.367 12 F HN 0.533 nan 8.300 nan 0.000 0.523 13 E N -0.973 119.323 120.200 0.159 0.000 3.365 13 E HA -0.260 4.090 4.350 0.001 0.000 0.286 13 E C 0.050 176.718 176.600 0.114 0.000 1.466 13 E CA 1.228 57.681 56.400 0.090 0.000 1.995 13 E CB -1.091 28.598 29.700 -0.018 0.000 1.981 13 E HN 0.182 nan 8.360 nan 0.000 0.495 14 T N 1.022 115.562 114.554 -0.022 0.000 2.831 14 T HA 0.214 4.565 4.350 0.001 0.000 0.291 14 T C 0.912 175.555 174.700 -0.094 0.000 0.981 14 T CA 1.281 63.258 62.100 -0.207 0.000 1.174 14 T CB -0.584 68.005 68.868 -0.465 0.000 0.929 14 T HN 0.440 nan 8.240 nan 0.000 0.532 15 F N 0.123 120.151 119.950 0.131 0.000 2.544 15 F HA -0.319 4.208 4.527 0.001 0.000 0.389 15 F C 2.060 177.949 175.800 0.147 0.000 0.588 15 F CA 0.418 58.472 58.000 0.090 0.000 1.461 15 F CB -2.072 36.905 39.000 -0.037 0.000 1.995 15 F HN 0.661 nan 8.300 nan 0.000 0.282 16 S N -0.714 115.209 115.700 0.372 0.000 2.507 16 S HA -0.120 4.351 4.470 0.001 0.000 0.235 16 S C 0.951 175.673 174.600 0.203 0.000 0.988 16 S CA 1.200 59.571 58.200 0.285 0.000 0.944 16 S CB -0.424 62.948 63.200 0.287 0.000 0.762 16 S HN 0.537 nan 8.310 nan 0.000 0.526 17 Y N 1.436 121.864 120.300 0.213 0.000 2.466 17 Y HA 0.482 5.032 4.550 0.001 0.000 0.272 17 Y C 0.849 176.857 175.900 0.181 0.000 1.169 17 Y CA -0.558 57.669 58.100 0.213 0.000 1.285 17 Y CB -0.102 38.463 38.460 0.175 0.000 1.078 17 Y HN 0.217 nan 8.280 nan 0.000 0.523 18 L N 0.497 121.879 121.223 0.265 0.000 2.416 18 L HA 0.382 4.723 4.340 0.001 0.000 0.262 18 L C -2.023 174.914 176.870 0.113 0.000 1.093 18 L CA -2.287 52.647 54.840 0.156 0.000 0.801 18 L CB 0.363 42.473 42.059 0.084 0.000 1.191 18 L HN -0.153 nan 8.230 nan 0.000 0.459 19 P HA 0.099 nan 4.420 nan 0.000 0.268 19 P C -2.468 174.855 177.300 0.039 0.000 1.208 19 P CA -0.744 62.393 63.100 0.061 0.000 0.777 19 P CB -0.333 31.388 31.700 0.035 0.000 0.875 20 P HA -0.002 nan 4.420 nan 0.000 0.264 20 P C -0.332 176.958 177.300 -0.016 0.000 1.183 20 P CA 0.475 63.590 63.100 0.026 0.000 0.763 20 P CB 0.192 31.918 31.700 0.044 0.000 0.807 21 L N 2.531 123.728 121.223 -0.044 0.000 2.455 21 L HA 0.115 4.456 4.340 0.001 0.000 0.272 21 L C 1.479 178.319 176.870 -0.051 0.000 1.174 21 L CA -0.193 54.591 54.840 -0.093 0.000 0.869 21 L CB -0.109 41.855 42.059 -0.159 0.000 1.130 21 L HN 0.469 nan 8.230 nan 0.000 0.474 22 T N -1.941 112.578 114.554 -0.058 0.000 2.766 22 T HA 0.043 4.394 4.350 0.001 0.000 0.295 22 T C 0.838 175.521 174.700 -0.028 0.000 1.024 22 T CA -0.782 61.297 62.100 -0.035 0.000 1.018 22 T CB 1.031 69.877 68.868 -0.036 0.000 1.002 22 T HN 0.506 nan 8.240 nan 0.000 0.532 23 D N 0.013 120.405 120.400 -0.013 0.000 2.149 23 D HA -0.115 4.526 4.640 0.001 0.000 0.198 23 D C 1.857 178.154 176.300 -0.005 0.000 0.990 23 D CA 1.453 55.452 54.000 -0.002 0.000 0.839 23 D CB -0.248 40.551 40.800 -0.001 0.000 0.948 23 D HN 0.881 nan 8.370 nan 0.000 0.460 24 E N 0.373 120.563 120.200 -0.017 0.000 2.077 24 E HA -0.198 4.153 4.350 0.001 0.000 0.193 24 E C 1.967 178.544 176.600 -0.039 0.000 0.989 24 E CA 0.901 57.288 56.400 -0.022 0.000 0.800 24 E CB 0.130 29.814 29.700 -0.026 0.000 0.746 24 E HN 0.313 nan 8.360 nan 0.000 0.452 25 Q N 0.038 119.797 119.800 -0.068 0.000 2.079 25 Q HA -0.131 4.210 4.340 0.001 0.000 0.200 25 Q C 2.307 178.232 176.000 -0.126 0.000 0.974 25 Q CA 1.325 57.051 55.803 -0.127 0.000 0.840 25 Q CB -0.022 28.610 28.738 -0.178 0.000 0.898 25 Q HN 0.392 nan 8.270 nan 0.000 0.430 26 I N 0.635 121.171 120.570 -0.056 0.000 2.179 26 I HA -0.297 3.874 4.170 0.001 0.000 0.242 26 I C 2.438 178.616 176.117 0.101 0.000 1.088 26 I CA 1.052 62.387 61.300 0.059 0.000 1.357 26 I CB -0.435 37.647 38.000 0.136 0.000 1.051 26 I HN 0.166 nan 8.210 nan 0.000 0.409 27 A N 0.735 123.589 122.820 0.056 0.000 1.940 27 A HA -0.208 4.113 4.320 0.001 0.000 0.219 27 A C 2.534 180.155 177.584 0.061 0.000 1.176 27 A CA 1.979 54.051 52.037 0.059 0.000 0.631 27 A CB -0.879 18.140 19.000 0.033 0.000 0.814 27 A HN 0.456 nan 8.150 nan 0.000 0.446 28 A N -1.192 121.644 122.820 0.026 0.000 1.933 28 A HA -0.184 4.136 4.320 0.001 0.000 0.218 28 A C 2.110 179.740 177.584 0.076 0.000 1.175 28 A CA 1.676 53.726 52.037 0.022 0.000 0.628 28 A CB -0.429 18.547 19.000 -0.038 0.000 0.814 28 A HN 0.506 nan 8.150 nan 0.000 0.444 29 Q N -0.277 119.573 119.800 0.084 0.000 2.119 29 Q HA -0.086 4.255 4.340 0.001 0.000 0.201 29 Q C 2.330 178.519 176.000 0.316 0.000 0.972 29 Q CA 1.538 57.471 55.803 0.218 0.000 0.847 29 Q CB -0.815 28.052 28.738 0.215 0.000 0.903 29 Q HN 0.503 nan 8.270 nan 0.000 0.433 30 V N 1.871 121.933 119.914 0.247 0.000 2.343 30 V HA -0.230 3.890 4.120 0.001 0.000 0.247 30 V C 1.753 177.940 176.094 0.155 0.000 1.051 30 V CA 1.913 64.330 62.300 0.195 0.000 1.036 30 V CB -0.571 31.335 31.823 0.140 0.000 0.654 30 V HN 0.224 nan 8.190 nan 0.000 0.451 31 D N -0.899 119.582 120.400 0.135 0.000 2.123 31 D HA -0.215 4.425 4.640 0.001 0.000 0.196 31 D C 1.960 178.340 176.300 0.134 0.000 0.992 31 D CA 1.513 55.577 54.000 0.106 0.000 0.833 31 D CB -0.298 40.555 40.800 0.088 0.000 0.954 31 D HN 0.538 nan 8.370 nan 0.000 0.455 32 Y N 1.264 121.595 120.300 0.051 0.000 2.181 32 Y HA -0.134 4.417 4.550 0.001 0.000 0.288 32 Y C 2.222 178.133 175.900 0.017 0.000 1.146 32 Y CA 0.865 58.990 58.100 0.042 0.000 1.164 32 Y CB -0.411 38.122 38.460 0.122 0.000 0.982 32 Y HN -0.065 nan 8.280 nan 0.000 0.515 33 I N -1.379 119.284 120.570 0.154 0.000 2.127 33 I HA -0.352 3.819 4.170 0.001 0.000 0.241 33 I C 2.232 178.298 176.117 -0.085 0.000 1.075 33 I CA 1.567 62.953 61.300 0.142 0.000 1.334 33 I CB -0.728 37.410 38.000 0.230 0.000 1.040 33 I HN 0.009 nan 8.210 nan 0.000 0.405 34 V N 0.976 120.866 119.914 -0.039 0.000 2.358 34 V HA -0.265 3.856 4.120 0.001 0.000 0.246 34 V C 2.716 178.713 176.094 -0.161 0.000 1.047 34 V CA 1.871 64.131 62.300 -0.066 0.000 1.035 34 V CB -1.035 30.784 31.823 -0.008 0.000 0.658 34 V HN 0.506 nan 8.190 nan 0.000 0.452 35 A N 0.220 122.931 122.820 -0.183 0.000 1.978 35 A HA -0.231 4.089 4.320 0.001 0.000 0.220 35 A C 1.946 179.295 177.584 -0.391 0.000 1.170 35 A CA 2.033 53.939 52.037 -0.218 0.000 0.636 35 A CB -0.537 18.375 19.000 -0.147 0.000 0.810 35 A HN 0.624 nan 8.150 nan 0.000 0.448 36 N N -1.081 117.198 118.700 -0.701 0.000 2.336 36 N HA 0.120 4.860 4.740 0.001 0.000 0.189 36 N C 1.028 176.019 175.510 -0.865 0.000 1.113 36 N CA 0.862 53.280 53.050 -1.052 0.000 0.858 36 N CB 0.363 37.519 38.487 -2.219 0.000 0.970 36 N HN 0.609 nan 8.380 nan 0.000 0.471 37 G N 0.822 109.331 108.800 -0.484 0.000 2.198 37 G HA2 -0.217 3.744 3.960 0.001 0.000 0.260 37 G HA3 -0.217 3.744 3.960 0.001 0.000 0.260 37 G C -0.196 174.672 174.900 -0.052 0.000 1.025 37 G CA -0.110 44.863 45.100 -0.212 0.000 0.769 37 G HN 0.219 nan 8.290 nan 0.000 0.507 38 W N -0.631 120.663 121.300 -0.010 0.000 2.183 38 W HA 0.655 5.316 4.660 0.002 0.000 0.348 38 W C 0.801 177.341 176.519 0.035 0.000 1.257 38 W CA -1.590 55.764 57.345 0.016 0.000 1.324 38 W CB 0.194 29.642 29.460 -0.020 0.000 1.144 38 W HN 0.069 nan 8.180 nan 0.000 0.622 39 I N 4.151 124.913 120.570 0.320 0.000 2.291 39 I HA 0.142 4.313 4.170 0.001 0.000 0.290 39 I C -1.959 174.212 176.117 0.090 0.000 1.050 39 I CA -1.889 59.524 61.300 0.188 0.000 1.245 39 I CB 0.514 38.648 38.000 0.224 0.000 1.405 39 I HN -0.181 nan 8.210 nan 0.000 0.478 40 P HA 0.163 nan 4.420 nan 0.000 0.275 40 P C -0.759 176.522 177.300 -0.031 0.000 1.228 40 P CA -0.396 62.697 63.100 -0.012 0.000 0.786 40 P CB 1.037 32.751 31.700 0.023 0.000 0.927 41 C N 3.338 122.600 119.300 -0.064 0.000 3.171 41 C HA 0.592 5.053 4.460 0.001 0.000 0.336 41 C C -1.444 173.561 174.990 0.025 0.000 1.198 41 C CA -0.523 58.509 59.018 0.024 0.000 1.319 41 C CB 0.358 28.177 27.740 0.133 0.000 1.682 41 C HN 0.455 nan 8.230 nan 0.000 0.497 42 L N 3.744 125.059 121.223 0.154 0.000 2.334 42 L HA 0.695 5.036 4.340 0.001 0.000 0.276 42 L C -0.205 176.844 176.870 0.298 0.000 1.014 42 L CA -0.153 54.788 54.840 0.169 0.000 0.815 42 L CB 1.697 43.847 42.059 0.153 0.000 1.268 42 L HN 0.669 nan 8.230 nan 0.000 0.428 43 E N 2.384 122.754 120.200 0.283 0.000 2.317 43 E HA 0.632 4.982 4.350 0.001 0.000 0.270 43 E C -1.575 175.356 176.600 0.552 0.000 0.885 43 E CA -0.649 55.977 56.400 0.377 0.000 0.760 43 E CB 2.955 32.821 29.700 0.277 0.000 1.227 43 E HN 0.383 nan 8.360 nan 0.000 0.434 44 F N -0.537 119.577 119.950 0.273 0.000 2.662 44 F HA 0.917 5.445 4.527 0.001 0.000 0.312 44 F C -1.472 174.123 175.800 -0.342 0.000 1.113 44 F CA -1.035 56.962 58.000 -0.006 0.000 0.951 44 F CB 1.489 40.388 39.000 -0.168 0.000 1.344 44 F HN 0.508 nan 8.300 nan 0.000 0.462 45 A N 1.268 123.722 122.820 -0.610 0.000 2.566 45 A HA 0.559 4.879 4.320 0.001 0.000 0.297 45 A C -1.103 176.251 177.584 -0.384 0.000 1.059 45 A CA -0.761 50.811 52.037 -0.775 0.000 0.691 45 A CB 1.260 19.302 19.000 -1.597 0.000 1.282 45 A HN 1.033 nan 8.150 nan 0.000 0.401 46 E N 1.535 121.605 120.200 -0.215 0.000 2.408 46 E HA 0.478 4.829 4.350 0.001 0.000 0.259 46 E C 1.142 177.729 176.600 -0.020 0.000 1.110 46 E CA -0.083 56.285 56.400 -0.053 0.000 0.929 46 E CB 0.921 30.617 29.700 -0.005 0.000 0.971 46 E HN 0.942 nan 8.360 nan 0.000 0.438 47 A N 2.694 125.584 122.820 0.116 0.000 1.927 47 A HA -0.272 4.049 4.320 0.001 0.000 0.220 47 A C 1.608 179.249 177.584 0.096 0.000 1.185 47 A CA 2.097 54.273 52.037 0.231 0.000 0.639 47 A CB -0.740 18.419 19.000 0.264 0.000 0.820 47 A HN 0.762 nan 8.150 nan 0.000 0.451 48 D N -0.576 119.860 120.400 0.060 0.000 2.310 48 D HA -0.044 4.597 4.640 0.001 0.000 0.212 48 D C 1.100 177.407 176.300 0.011 0.000 0.965 48 D CA 0.865 54.895 54.000 0.050 0.000 0.879 48 D CB 0.026 40.852 40.800 0.045 0.000 0.921 48 D HN 0.338 nan 8.370 nan 0.000 0.510 49 K N -0.133 120.227 120.400 -0.066 0.000 2.455 49 K HA 0.348 4.668 4.320 0.001 0.000 0.206 49 K C 1.039 177.522 176.600 -0.194 0.000 1.027 49 K CA -0.122 56.103 56.287 -0.104 0.000 1.113 49 K CB 1.331 33.744 32.500 -0.145 0.000 0.850 49 K HN -0.038 nan 8.250 nan 0.000 0.503 50 A N 0.054 122.727 122.820 -0.245 0.000 1.911 50 A HA 0.086 4.406 4.320 0.001 0.000 0.212 50 A C 0.374 177.812 177.584 -0.242 0.000 1.189 50 A CA 0.748 52.532 52.037 -0.421 0.000 0.639 50 A CB -0.023 18.400 19.000 -0.961 0.000 0.839 50 A HN 0.191 nan 8.150 nan 0.000 0.449 51 Y N -1.590 118.689 120.300 -0.036 0.000 2.387 51 Y HA 0.466 5.016 4.550 0.001 0.000 0.336 51 Y C 0.472 176.347 175.900 -0.042 0.000 1.067 51 Y CA -1.033 57.009 58.100 -0.096 0.000 1.114 51 Y CB 1.407 39.785 38.460 -0.137 0.000 1.208 51 Y HN -0.099 nan 8.280 nan 0.000 0.458 52 V N 3.750 123.717 119.914 0.087 0.000 2.681 52 V HA 0.012 4.133 4.120 0.001 0.000 0.306 52 V C 0.130 176.266 176.094 0.069 0.000 1.077 52 V CA 0.993 63.304 62.300 0.019 0.000 1.224 52 V CB -0.090 31.642 31.823 -0.151 0.000 0.879 52 V HN 0.915 nan 8.190 nan 0.000 0.494 53 S N 4.545 120.313 115.700 0.113 0.000 2.720 53 S HA 0.561 5.032 4.470 0.001 0.000 0.287 53 S C -0.131 174.576 174.600 0.177 0.000 1.168 53 S CA -0.840 57.436 58.200 0.126 0.000 0.832 53 S CB 1.933 65.193 63.200 0.100 0.000 1.166 53 S HN 0.585 nan 8.310 nan 0.000 0.493 54 N N 0.546 119.329 118.700 0.139 0.000 2.170 54 N HA 0.093 4.834 4.740 0.001 0.000 0.222 54 N C 1.184 176.724 175.510 0.050 0.000 1.218 54 N CA 0.229 53.359 53.050 0.133 0.000 0.889 54 N CB 0.324 38.873 38.487 0.103 0.000 1.083 54 N HN 0.811 nan 8.380 nan 0.000 0.520 55 E N 0.721 120.948 120.200 0.045 0.000 2.153 55 E HA -0.072 4.278 4.350 0.001 0.000 0.194 55 E C 0.932 177.473 176.600 -0.099 0.000 0.988 55 E CA 1.056 57.447 56.400 -0.014 0.000 0.811 55 E CB -0.314 29.392 29.700 0.009 0.000 0.746 55 E HN -0.045 nan 8.360 nan 0.000 0.466 56 S N 1.211 116.847 115.700 -0.105 0.000 2.447 56 S HA 0.050 4.520 4.470 0.001 0.000 0.233 56 S C 1.993 176.083 174.600 -0.850 0.000 1.006 56 S CA 0.803 58.814 58.200 -0.315 0.000 0.957 56 S CB -0.211 62.892 63.200 -0.162 0.000 0.773 56 S HN 0.545 nan 8.310 nan 0.000 0.507 57 A N 1.246 123.578 122.820 -0.814 0.000 2.125 57 A HA 0.029 4.349 4.320 0.001 0.000 0.219 57 A C 1.880 179.109 177.584 -0.591 0.000 1.156 57 A CA 0.627 52.028 52.037 -1.060 0.000 0.671 57 A CB -0.662 18.115 19.000 -0.373 0.000 0.794 57 A HN 0.544 nan 8.150 nan 0.000 0.459 58 I N -0.815 119.531 120.570 -0.373 0.000 2.423 58 I HA -0.241 3.930 4.170 0.001 0.000 0.254 58 I C 2.087 178.097 176.117 -0.177 0.000 1.151 58 I CA 1.156 62.336 61.300 -0.201 0.000 1.421 58 I CB -0.046 37.876 38.000 -0.130 0.000 1.079 58 I HN 0.306 nan 8.210 nan 0.000 0.431 59 R N -0.440 119.891 120.500 -0.282 0.000 2.310 59 R HA 0.159 4.499 4.340 0.001 0.000 0.202 59 R C -0.001 176.369 176.300 0.116 0.000 0.933 59 R CA -0.025 56.015 56.100 -0.100 0.000 1.054 59 R CB 0.053 30.302 30.300 -0.086 0.000 0.985 59 R HN 0.240 nan 8.270 nan 0.000 0.489 60 F N -0.590 119.301 119.950 -0.099 0.000 2.432 60 F HA 0.360 4.888 4.527 0.001 0.000 0.329 60 F C 1.609 177.367 175.800 -0.070 0.000 1.076 60 F CA -1.379 56.557 58.000 -0.106 0.000 1.018 60 F CB 1.157 40.071 39.000 -0.143 0.000 1.201 60 F HN -0.010 nan 8.300 nan 0.000 0.489 61 G N 0.115 108.988 108.800 0.122 0.000 2.529 61 G HA2 0.001 3.962 3.960 0.001 0.000 0.234 61 G HA3 0.001 3.962 3.960 0.001 0.000 0.234 61 G C -0.015 174.916 174.900 0.052 0.000 1.527 61 G CA -0.481 44.649 45.100 0.051 0.000 1.062 61 G HN 0.523 nan 8.290 nan 0.000 0.558 62 S N 0.463 116.168 115.700 0.008 0.000 3.456 62 S HA 0.233 4.704 4.470 0.001 0.000 0.229 62 S C 0.768 175.351 174.600 -0.029 0.000 1.416 62 S CA -0.026 58.177 58.200 0.005 0.000 1.197 62 S CB -0.223 62.975 63.200 -0.002 0.000 1.201 62 S HN 0.820 nan 8.310 nan 0.000 0.479 63 V N -1.195 118.682 119.914 -0.062 0.000 2.991 63 V HA 0.292 4.413 4.120 0.001 0.000 0.355 63 V C 1.243 177.233 176.094 -0.173 0.000 1.384 63 V CA -0.017 62.181 62.300 -0.169 0.000 1.171 63 V CB -0.220 31.418 31.823 -0.308 0.000 1.190 63 V HN 0.504 nan 8.190 nan 0.000 0.540 64 S N -1.051 114.662 115.700 0.022 0.000 2.562 64 S HA 0.036 4.507 4.470 0.001 0.000 0.221 64 S C 0.902 175.510 174.600 0.014 0.000 0.975 64 S CA 0.295 58.578 58.200 0.137 0.000 0.918 64 S CB -0.940 62.389 63.200 0.216 0.000 0.772 64 S HN 0.625 nan 8.310 nan 0.000 0.531 65 C N 2.522 121.807 119.300 -0.025 0.000 2.409 65 C HA 0.145 4.606 4.460 0.001 0.000 0.398 65 C C 1.450 176.394 174.990 -0.076 0.000 1.507 65 C CA 0.012 59.004 59.018 -0.043 0.000 1.460 65 C CB -2.095 25.630 27.740 -0.024 0.000 2.472 65 C HN 0.822 nan 8.230 nan 0.000 0.614 66 L N 2.106 123.241 121.223 -0.147 0.000 4.001 66 L HA -0.242 4.098 4.340 0.001 0.000 0.413 66 L C -0.031 176.679 176.870 -0.266 0.000 1.185 66 L CA 0.463 55.211 54.840 -0.154 0.000 0.963 66 L CB -1.666 40.398 42.059 0.008 0.000 1.976 66 L HN 0.828 nan 8.230 nan 0.000 0.939 67 Y N 0.272 120.267 120.300 -0.508 0.000 2.335 67 Y HA 0.598 5.148 4.550 0.001 0.000 0.339 67 Y C -0.214 175.304 175.900 -0.637 0.000 0.987 67 Y CA -0.534 57.371 58.100 -0.324 0.000 1.140 67 Y CB 0.728 39.196 38.460 0.015 0.000 1.173 67 Y HN 0.017 nan 8.280 nan 0.000 0.486 68 Y N 3.397 123.346 120.300 -0.586 0.000 2.504 68 Y HA 0.294 4.844 4.550 0.001 0.000 0.344 68 Y C -0.418 175.176 175.900 -0.509 0.000 1.023 68 Y CA -1.507 56.395 58.100 -0.330 0.000 1.020 68 Y CB 1.277 39.644 38.460 -0.155 0.000 1.282 68 Y HN 0.530 nan 8.280 nan 0.000 0.454 69 D N 1.996 122.383 120.400 -0.021 0.000 2.344 69 D HA 0.104 4.745 4.640 0.001 0.000 0.244 69 D C -0.001 176.335 176.300 0.059 0.000 1.134 69 D CA 0.331 54.352 54.000 0.035 0.000 0.930 69 D CB 0.635 41.522 40.800 0.144 0.000 1.175 69 D HN 0.699 nan 8.370 nan 0.000 0.437 70 N N 0.205 118.960 118.700 0.091 0.000 2.878 70 N HA -0.189 4.552 4.740 0.001 0.000 0.247 70 N C 0.922 176.524 175.510 0.153 0.000 1.021 70 N CA 0.592 53.732 53.050 0.151 0.000 0.873 70 N CB -0.852 37.717 38.487 0.136 0.000 1.128 70 N HN 0.470 nan 8.380 nan 0.000 0.571 71 R N -0.615 119.885 120.500 -0.000 0.000 2.062 71 R HA 0.032 4.372 4.340 0.001 0.000 0.226 71 R C 0.143 176.369 176.300 -0.123 0.000 1.125 71 R CA 0.864 56.875 56.100 -0.148 0.000 0.966 71 R CB -0.078 30.052 30.300 -0.282 0.000 0.861 71 R HN 0.175 nan 8.270 nan 0.000 0.433 72 Y N -0.111 120.220 120.300 0.051 0.000 2.442 72 Y HA -0.083 4.467 4.550 0.001 0.000 0.330 72 Y C 0.385 176.455 175.900 0.283 0.000 1.129 72 Y CA -0.252 57.901 58.100 0.088 0.000 1.365 72 Y CB 0.215 38.710 38.460 0.060 0.000 1.233 72 Y HN 0.005 nan 8.280 nan 0.000 0.529 73 W N 0.399 121.754 121.300 0.090 0.000 2.941 73 W HA 0.466 5.127 4.660 0.001 0.000 0.352 73 W C -0.342 176.087 176.519 -0.150 0.000 1.368 73 W CA -1.380 55.929 57.345 -0.061 0.000 1.232 73 W CB 0.276 29.689 29.460 -0.079 0.000 1.586 73 W HN 0.134 nan 8.180 nan 0.000 0.649 74 T N 2.435 116.873 114.554 -0.193 0.000 2.806 74 T HA 0.291 4.642 4.350 0.001 0.000 0.290 74 T C 0.085 174.601 174.700 -0.306 0.000 0.966 74 T CA -0.534 61.305 62.100 -0.435 0.000 1.060 74 T CB 0.439 68.718 68.868 -0.983 0.000 0.927 74 T HN 0.207 nan 8.240 nan 0.000 0.485 75 M N 4.446 124.020 119.600 -0.043 0.000 2.217 75 M HA 0.152 4.633 4.480 0.001 0.000 0.352 75 M C -0.334 176.179 176.300 0.355 0.000 1.376 75 M CA -0.375 55.016 55.300 0.152 0.000 1.107 75 M CB 0.438 33.103 32.600 0.109 0.000 1.723 75 M HN 0.693 nan 8.290 nan 0.000 0.461 76 W N 8.768 130.265 121.300 0.327 0.000 2.437 76 W HA 0.171 4.831 4.660 0.001 0.000 0.312 76 W C -0.032 176.598 176.519 0.185 0.000 1.242 76 W CA -0.189 57.363 57.345 0.345 0.000 1.340 76 W CB 0.452 30.072 29.460 0.266 0.000 1.327 76 W HN 0.904 nan 8.180 nan 0.000 0.476 77 K N 1.883 122.059 120.400 -0.373 0.000 1.699 77 K HA -0.307 4.014 4.320 0.001 0.000 0.127 77 K C -0.300 176.255 176.600 -0.074 0.000 1.157 77 K CA 1.576 57.671 56.287 -0.321 0.000 0.341 77 K CB -1.348 30.881 32.500 -0.453 0.000 0.645 77 K HN 0.537 nan 8.250 nan 0.000 0.848 78 L N 1.058 122.259 121.223 -0.035 0.000 2.350 78 L HA 0.473 4.813 4.340 0.001 0.000 0.260 78 L C -2.434 174.404 176.870 -0.053 0.000 1.015 78 L CA -2.317 52.528 54.840 0.008 0.000 0.821 78 L CB 1.896 43.991 42.059 0.061 0.000 1.370 78 L HN 0.316 nan 8.230 nan 0.000 0.416 79 P HA 0.076 nan 4.420 nan 0.000 0.266 79 P C -0.637 176.302 177.300 -0.601 0.000 1.195 79 P CA 0.282 63.146 63.100 -0.393 0.000 0.768 79 P CB 0.316 31.600 31.700 -0.693 0.000 0.838 80 M N 2.897 122.307 119.600 -0.316 0.000 3.586 80 M HA 0.207 4.688 4.480 0.001 0.000 0.225 80 M C -0.445 175.789 176.300 -0.109 0.000 1.428 80 M CA -0.242 54.971 55.300 -0.146 0.000 1.613 80 M CB -0.843 31.747 32.600 -0.016 0.000 1.063 80 M HN 0.172 nan 8.290 nan 0.000 0.593 81 F N 1.015 121.022 119.950 0.094 0.000 2.608 81 F HA 0.237 4.764 4.527 0.001 0.000 0.380 81 F C 1.626 177.464 175.800 0.064 0.000 1.083 81 F CA 1.112 59.160 58.000 0.080 0.000 1.266 81 F CB -0.171 38.865 39.000 0.059 0.000 1.076 81 F HN 0.786 nan 8.300 nan 0.000 0.574 82 G N 0.996 109.939 108.800 0.239 0.000 2.184 82 G HA2 -0.343 3.618 3.960 0.001 0.000 0.264 82 G HA3 -0.343 3.618 3.960 0.001 0.000 0.264 82 G C 0.332 175.292 174.900 0.099 0.000 0.975 82 G CA -0.193 44.994 45.100 0.145 0.000 0.642 82 G HN 0.985 nan 8.290 nan 0.000 0.536 83 C N 1.148 120.504 119.300 0.093 0.000 2.648 83 C HA 0.654 5.114 4.460 0.001 0.000 0.415 83 C C 1.595 176.615 174.990 0.051 0.000 1.366 83 C CA 0.316 59.373 59.018 0.065 0.000 1.756 83 C CB -0.425 27.348 27.740 0.056 0.000 2.549 83 C HN 0.499 nan 8.230 nan 0.000 0.597 84 R N 2.262 122.786 120.500 0.039 0.000 2.600 84 R HA 0.227 4.568 4.340 0.001 0.000 0.392 84 R C -0.874 175.440 176.300 0.023 0.000 1.032 84 R CA -0.147 55.967 56.100 0.024 0.000 1.139 84 R CB 0.201 30.513 30.300 0.019 0.000 1.400 84 R HN 0.727 nan 8.270 nan 0.000 0.566 85 D N 0.360 120.778 120.400 0.030 0.000 2.469 85 D HA 0.221 4.861 4.640 0.001 0.000 0.251 85 D C -1.984 174.337 176.300 0.035 0.000 1.173 85 D CA -2.464 51.554 54.000 0.030 0.000 0.882 85 D CB 2.027 42.846 40.800 0.031 0.000 1.129 85 D HN -0.211 nan 8.370 nan 0.000 0.549 86 P HA -0.135 nan 4.420 nan 0.000 0.216 86 P C 1.726 179.051 177.300 0.041 0.000 1.150 86 P CA 0.963 64.089 63.100 0.044 0.000 0.837 86 P CB 0.150 31.876 31.700 0.043 0.000 0.786 87 M N -0.909 118.711 119.600 0.034 0.000 2.159 87 M HA -0.174 4.307 4.480 0.001 0.000 0.263 87 M C 2.194 178.515 176.300 0.035 0.000 1.063 87 M CA 1.608 56.927 55.300 0.031 0.000 1.110 87 M CB -1.717 30.898 32.600 0.026 0.000 1.374 87 M HN 0.107 nan 8.290 nan 0.000 0.411 88 Q N -0.192 119.632 119.800 0.040 0.000 2.084 88 Q HA -0.137 4.203 4.340 0.001 0.000 0.202 88 Q C 2.102 178.135 176.000 0.054 0.000 0.978 88 Q CA 1.563 57.394 55.803 0.048 0.000 0.844 88 Q CB 0.108 28.876 28.738 0.049 0.000 0.898 88 Q HN 0.355 nan 8.270 nan 0.000 0.426 89 V N 0.972 120.916 119.914 0.050 0.000 2.295 89 V HA -0.294 3.827 4.120 0.001 0.000 0.246 89 V C 2.263 178.378 176.094 0.034 0.000 1.049 89 V CA 1.598 63.927 62.300 0.048 0.000 1.024 89 V CB -0.595 31.257 31.823 0.049 0.000 0.648 89 V HN 0.380 nan 8.190 nan 0.000 0.447 90 L N -0.596 120.647 121.223 0.033 0.000 2.046 90 L HA -0.183 4.157 4.340 0.001 0.000 0.208 90 L C 2.810 179.684 176.870 0.007 0.000 1.077 90 L CA 1.662 56.514 54.840 0.020 0.000 0.747 90 L CB -0.638 41.436 42.059 0.024 0.000 0.896 90 L HN 0.236 nan 8.230 nan 0.000 0.432 91 R N -0.345 120.167 120.500 0.021 0.000 2.096 91 R HA -0.137 4.204 4.340 0.001 0.000 0.235 91 R C 2.229 178.546 176.300 0.028 0.000 1.127 91 R CA 0.961 57.075 56.100 0.023 0.000 0.968 91 R CB -0.171 30.151 30.300 0.038 0.000 0.861 91 R HN 0.319 nan 8.270 nan 0.000 0.440 92 E N 0.782 121.014 120.200 0.053 0.000 2.106 92 E HA -0.126 4.224 4.350 0.001 0.000 0.192 92 E C 2.024 178.562 176.600 -0.102 0.000 0.984 92 E CA 0.888 57.338 56.400 0.084 0.000 0.806 92 E CB -0.132 29.680 29.700 0.186 0.000 0.750 92 E HN 0.363 nan 8.360 nan 0.000 0.458 93 I N 0.430 120.940 120.570 -0.099 0.000 2.163 93 I HA -0.273 3.897 4.170 0.001 0.000 0.243 93 I C 2.372 178.370 176.117 -0.199 0.000 1.085 93 I CA 0.830 62.031 61.300 -0.166 0.000 1.347 93 I CB -0.319 37.627 38.000 -0.091 0.000 1.044 93 I HN -0.057 nan 8.210 nan 0.000 0.408 94 V N 0.967 120.806 119.914 -0.124 0.000 2.295 94 V HA -0.321 3.799 4.120 0.001 0.000 0.246 94 V C 2.696 178.694 176.094 -0.160 0.000 1.049 94 V CA 2.104 64.335 62.300 -0.115 0.000 1.024 94 V CB -1.065 30.723 31.823 -0.058 0.000 0.648 94 V HN 0.518 nan 8.190 nan 0.000 0.447 95 A N -1.128 121.608 122.820 -0.141 0.000 1.902 95 A HA -0.279 4.041 4.320 0.001 0.000 0.217 95 A C 2.427 179.735 177.584 -0.460 0.000 1.181 95 A CA 2.057 54.027 52.037 -0.111 0.000 0.623 95 A CB -1.149 17.939 19.000 0.148 0.000 0.818 95 A HN 0.622 nan 8.150 nan 0.000 0.443 96 C N -0.047 118.675 119.300 -0.963 0.000 2.462 96 C HA -0.106 4.355 4.460 0.001 0.000 0.278 96 C C 3.213 177.743 174.990 -0.767 0.000 1.253 96 C CA 2.332 60.343 59.018 -1.678 0.000 1.713 96 C CB -1.423 25.328 27.740 -1.648 0.000 2.049 96 C HN 0.738 nan 8.230 nan 0.000 0.477 97 T N -1.182 113.091 114.554 -0.468 0.000 2.881 97 T HA -0.198 4.152 4.350 0.001 0.000 0.270 97 T C 1.904 176.470 174.700 -0.223 0.000 1.068 97 T CA 1.801 63.736 62.100 -0.274 0.000 1.131 97 T CB -0.524 68.223 68.868 -0.202 0.000 0.871 97 T HN 0.724 nan 8.240 nan 0.000 0.479 98 K N 1.292 121.552 120.400 -0.232 0.000 2.057 98 K HA 0.126 4.446 4.320 0.001 0.000 0.206 98 K C 2.630 179.103 176.600 -0.211 0.000 1.050 98 K CA 1.054 57.236 56.287 -0.175 0.000 0.935 98 K CB -0.512 31.911 32.500 -0.128 0.000 0.715 98 K HN 0.408 nan 8.250 nan 0.000 0.439 99 A N 0.157 122.810 122.820 -0.279 0.000 1.969 99 A HA -0.022 4.299 4.320 0.001 0.000 0.218 99 A C 0.564 177.703 177.584 -0.743 0.000 1.169 99 A CA 0.883 52.667 52.037 -0.421 0.000 0.635 99 A CB -0.074 18.768 19.000 -0.262 0.000 0.810 99 A HN 0.283 nan 8.150 nan 0.000 0.445 100 F N -0.473 119.316 119.950 -0.267 0.000 2.531 100 F HA 0.304 4.832 4.527 0.001 0.000 0.333 100 F C -1.726 173.954 175.800 -0.200 0.000 1.292 100 F CA -1.739 56.121 58.000 -0.234 0.000 1.184 100 F CB 1.534 40.316 39.000 -0.363 0.000 1.426 100 F HN 0.078 nan 8.300 nan 0.000 0.559 101 P HA -0.101 nan 4.420 nan 0.000 0.226 101 P C 0.329 177.590 177.300 -0.066 0.000 1.153 101 P CA 1.315 64.368 63.100 -0.077 0.000 0.777 101 P CB 0.447 32.098 31.700 -0.081 0.000 0.794 102 D N -0.790 119.594 120.400 -0.026 0.000 2.395 102 D HA 0.224 4.865 4.640 0.001 0.000 0.213 102 D C 0.808 177.070 176.300 -0.064 0.000 1.110 102 D CA -0.013 53.961 54.000 -0.044 0.000 0.835 102 D CB 0.560 41.359 40.800 -0.003 0.000 0.965 102 D HN 0.117 nan 8.370 nan 0.000 0.505 103 A N 0.181 122.978 122.820 -0.037 0.000 2.279 103 A HA 0.458 4.779 4.320 0.001 0.000 0.303 103 A C -0.680 176.795 177.584 -0.181 0.000 1.108 103 A CA -0.451 51.557 52.037 -0.047 0.000 0.830 103 A CB 0.505 19.539 19.000 0.057 0.000 1.106 103 A HN -0.017 nan 8.150 nan 0.000 0.493 104 Y N 0.288 120.451 120.300 -0.228 0.000 2.425 104 Y HA 0.392 4.943 4.550 0.001 0.000 0.331 104 Y C 0.303 176.116 175.900 -0.145 0.000 1.157 104 Y CA 0.607 58.544 58.100 -0.272 0.000 1.372 104 Y CB 0.967 39.169 38.460 -0.430 0.000 1.253 104 Y HN 0.316 nan 8.280 nan 0.000 0.536 105 V N 4.817 124.803 119.914 0.121 0.000 2.638 105 V HA 0.566 4.686 4.120 0.001 0.000 0.306 105 V C -0.682 175.517 176.094 0.176 0.000 1.052 105 V CA -1.194 61.217 62.300 0.185 0.000 0.885 105 V CB 1.934 33.756 31.823 -0.002 0.000 0.999 105 V HN 0.772 nan 8.190 nan 0.000 0.424 106 R N 3.767 124.396 120.500 0.216 0.000 2.686 106 R HA 0.833 5.173 4.340 0.001 0.000 0.286 106 R C -1.570 174.640 176.300 -0.150 0.000 0.969 106 R CA -0.864 55.214 56.100 -0.038 0.000 0.898 106 R CB 2.234 32.450 30.300 -0.140 0.000 1.183 106 R HN 0.543 nan 8.270 nan 0.000 0.456 107 L N 3.721 124.720 121.223 -0.373 0.000 2.292 107 L HA 0.487 4.827 4.340 0.001 0.000 0.284 107 L C -0.518 176.089 176.870 -0.439 0.000 1.065 107 L CA -0.321 54.272 54.840 -0.412 0.000 0.806 107 L CB 1.630 43.352 42.059 -0.562 0.000 1.175 107 L HN 0.667 nan 8.230 nan 0.000 0.431 108 V N 2.302 122.018 119.914 -0.329 0.000 3.141 108 V HA 1.070 5.191 4.120 0.001 0.000 0.312 108 V C -0.665 175.179 176.094 -0.417 0.000 1.157 108 V CA -0.201 61.860 62.300 -0.397 0.000 1.041 108 V CB 1.463 32.990 31.823 -0.493 0.000 1.071 108 V HN 1.177 nan 8.190 nan 0.000 0.441 109 A N 1.283 123.801 122.820 -0.502 0.000 2.486 109 A HA 0.914 5.234 4.320 0.001 0.000 0.300 109 A C -1.495 175.740 177.584 -0.581 0.000 1.048 109 A CA -0.444 51.345 52.037 -0.412 0.000 0.696 109 A CB 1.469 20.438 19.000 -0.052 0.000 1.278 109 A HN 0.866 nan 8.150 nan 0.000 0.405 110 F N 1.085 121.004 119.950 -0.052 0.000 2.450 110 F HA 0.461 4.988 4.527 0.001 0.000 0.332 110 F C 0.323 176.086 175.800 -0.063 0.000 1.093 110 F CA -0.589 57.365 58.000 -0.076 0.000 1.003 110 F CB 1.798 40.798 39.000 0.000 0.000 1.151 110 F HN 0.552 nan 8.300 nan 0.000 0.474 111 D N 2.344 122.772 120.400 0.045 0.000 2.280 111 D HA 0.065 4.705 4.640 0.001 0.000 0.236 111 D C 0.462 176.845 176.300 0.139 0.000 1.082 111 D CA -0.212 53.832 54.000 0.074 0.000 0.834 111 D CB 0.912 41.646 40.800 -0.110 0.000 1.100 111 D HN 0.660 nan 8.370 nan 0.000 0.486 112 N N 3.365 122.172 118.700 0.178 0.000 2.463 112 N HA -0.129 4.611 4.740 0.001 0.000 0.181 112 N C 0.827 176.389 175.510 0.086 0.000 1.078 112 N CA 0.552 53.678 53.050 0.126 0.000 0.902 112 N CB 0.237 38.806 38.487 0.137 0.000 0.970 112 N HN 0.390 nan 8.380 nan 0.000 0.451 113 Q N 1.071 120.929 119.800 0.097 0.000 2.089 113 Q HA 0.106 4.447 4.340 0.001 0.000 0.195 113 Q C 1.368 177.400 176.000 0.053 0.000 0.963 113 Q CA 1.059 56.906 55.803 0.073 0.000 0.834 113 Q CB -0.072 28.719 28.738 0.088 0.000 0.906 113 Q HN 0.465 nan 8.270 nan 0.000 0.452 114 K N 0.843 121.274 120.400 0.052 0.000 2.418 114 K HA -0.018 4.303 4.320 0.001 0.000 0.195 114 K C 0.201 176.814 176.600 0.023 0.000 1.035 114 K CA -0.054 56.250 56.287 0.029 0.000 1.003 114 K CB 0.147 32.655 32.500 0.013 0.000 0.793 114 K HN 0.167 nan 8.250 nan 0.000 0.494 115 Q N 0.944 120.765 119.800 0.035 0.000 2.437 115 Q HA -0.205 4.135 4.340 0.001 0.000 0.354 115 Q C -1.601 174.417 176.000 0.031 0.000 1.402 115 Q CA 0.157 55.977 55.803 0.029 0.000 1.020 115 Q CB -0.925 27.820 28.738 0.011 0.000 1.220 115 Q HN 0.117 nan 8.270 nan 0.000 0.368 116 V N 1.275 121.222 119.914 0.055 0.000 3.077 116 V HA 0.281 4.402 4.120 0.001 0.000 0.299 116 V C -0.930 175.232 176.094 0.112 0.000 1.276 116 V CA -0.571 61.766 62.300 0.062 0.000 0.993 116 V CB 2.160 33.981 31.823 -0.004 0.000 1.076 116 V HN 0.513 nan 8.190 nan 0.000 0.434 117 Q N 2.693 122.588 119.800 0.159 0.000 2.300 117 Q HA 0.199 4.539 4.340 0.001 0.000 0.280 117 Q C 0.164 176.042 176.000 -0.203 0.000 1.033 117 Q CA 0.672 56.458 55.803 -0.029 0.000 0.903 117 Q CB 0.924 29.611 28.738 -0.084 0.000 1.195 117 Q HN 0.757 nan 8.270 nan 0.000 0.386 118 I N 3.742 124.087 120.570 -0.375 0.000 4.181 118 I HA 0.129 4.300 4.170 0.001 0.000 0.331 118 I C -0.660 175.198 176.117 -0.431 0.000 1.312 118 I CA 0.025 61.015 61.300 -0.517 0.000 1.146 118 I CB 0.689 38.072 38.000 -1.028 0.000 1.074 118 I HN 0.785 nan 8.210 nan 0.000 0.402 119 M N -1.171 118.233 119.600 -0.326 0.000 2.773 119 M HA 0.838 5.319 4.480 0.001 0.000 0.270 119 M C -0.686 175.518 176.300 -0.160 0.000 1.238 119 M CA -0.452 54.755 55.300 -0.155 0.000 0.832 119 M CB 1.393 34.011 32.600 0.031 0.000 1.672 119 M HN -0.192 nan 8.290 nan 0.000 0.480 120 G N 0.764 109.529 108.800 -0.058 0.000 2.443 120 G HA2 0.605 4.566 3.960 0.001 0.000 0.303 120 G HA3 0.605 4.566 3.960 0.001 0.000 0.303 120 G C -1.999 172.937 174.900 0.059 0.000 1.613 120 G CA -0.497 44.528 45.100 -0.125 0.000 0.879 120 G HN 1.835 nan 8.290 nan 0.000 0.632 121 F N -0.245 119.680 119.950 -0.041 0.000 2.719 121 F HA 0.774 5.301 4.527 0.001 0.000 0.309 121 F C -1.373 174.436 175.800 0.015 0.000 1.138 121 F CA -1.614 56.403 58.000 0.028 0.000 0.943 121 F CB 1.222 40.347 39.000 0.208 0.000 1.304 121 F HN 0.581 nan 8.300 nan 0.000 0.445 122 L N 2.561 123.896 121.223 0.186 0.000 2.416 122 L HA 0.514 4.855 4.340 0.001 0.000 0.272 122 L C 0.627 177.544 176.870 0.079 0.000 1.161 122 L CA 0.159 54.998 54.840 -0.002 0.000 0.845 122 L CB 1.590 43.538 42.059 -0.186 0.000 1.119 122 L HN 0.812 nan 8.230 nan 0.000 0.464 123 V N 0.963 120.859 119.914 -0.030 0.000 3.612 123 V HA 0.351 4.472 4.120 0.001 0.000 0.268 123 V C 0.195 176.247 176.094 -0.070 0.000 1.365 123 V CA 0.115 62.412 62.300 -0.004 0.000 1.044 123 V CB -0.282 31.516 31.823 -0.043 0.000 0.820 123 V HN 0.842 nan 8.190 nan 0.000 0.444 124 Q N 1.684 121.412 119.800 -0.120 0.000 2.309 124 Q HA 0.566 4.906 4.340 0.001 0.000 0.273 124 Q C -1.091 174.731 176.000 -0.297 0.000 1.040 124 Q CA -0.770 54.923 55.803 -0.184 0.000 0.834 124 Q CB 2.611 31.251 28.738 -0.164 0.000 1.345 124 Q HN 0.703 nan 8.270 nan 0.000 0.414 125 R N 2.430 122.685 120.500 -0.408 0.000 2.740 125 R HA 0.702 5.042 4.340 0.001 0.000 0.282 125 R C -2.649 173.322 176.300 -0.548 0.000 0.969 125 R CA -1.861 53.815 56.100 -0.708 0.000 0.918 125 R CB 1.428 31.319 30.300 -0.682 0.000 1.175 125 R HN 0.335 nan 8.270 nan 0.000 0.464 126 P HA -0.039 nan 4.420 nan 0.000 0.266 126 P C -0.283 176.918 177.300 -0.164 0.000 1.195 126 P CA -0.102 62.806 63.100 -0.320 0.000 0.768 126 P CB 0.637 32.167 31.700 -0.283 0.000 0.838 127 K N 0.819 121.172 120.400 -0.079 0.000 2.442 127 K HA -0.057 4.264 4.320 0.001 0.000 0.198 127 K C 1.386 178.018 176.600 0.053 0.000 1.042 127 K CA 1.265 57.555 56.287 0.005 0.000 0.958 127 K CB -0.606 31.896 32.500 0.003 0.000 0.766 127 K HN 0.453 nan 8.250 nan 0.000 0.474 128 S N 0.904 116.623 115.700 0.032 0.000 2.522 128 S HA 0.117 4.587 4.470 0.001 0.000 0.227 128 S C 1.116 175.788 174.600 0.120 0.000 0.986 128 S CA -0.043 58.195 58.200 0.062 0.000 0.929 128 S CB -0.223 63.003 63.200 0.043 0.000 0.769 128 S HN 0.360 nan 8.310 nan 0.000 0.529 129 A N 2.847 125.763 122.820 0.159 0.000 2.524 129 A HA 0.413 4.733 4.320 0.001 0.000 0.250 129 A C 1.139 178.962 177.584 0.398 0.000 1.078 129 A CA -0.501 51.717 52.037 0.302 0.000 0.761 129 A CB 0.055 19.240 19.000 0.308 0.000 1.012 129 A HN 0.656 nan 8.150 nan 0.000 0.500 130 R N 1.957 122.634 120.500 0.295 0.000 2.616 130 R HA 0.118 4.459 4.340 0.001 0.000 0.427 130 R C -1.037 175.323 176.300 0.100 0.000 1.030 130 R CA 0.180 56.353 56.100 0.121 0.000 1.133 130 R CB 0.168 30.492 30.300 0.040 0.000 1.444 130 R HN 0.640 nan 8.270 nan 0.000 0.578 131 D N 0.859 121.435 120.400 0.292 0.000 2.427 131 D HA 0.018 4.658 4.640 0.001 0.000 0.224 131 D C 0.140 176.620 176.300 0.300 0.000 1.157 131 D CA -0.389 53.749 54.000 0.229 0.000 0.828 131 D CB 0.009 40.955 40.800 0.242 0.000 0.974 131 D HN 0.403 nan 8.370 nan 0.000 0.498 132 W N -0.428 120.921 121.300 0.081 0.000 3.029 132 W HA 0.635 5.296 4.660 0.001 0.000 0.339 132 W C -1.096 175.426 176.519 0.006 0.000 1.198 132 W CA -0.933 56.452 57.345 0.066 0.000 1.148 132 W CB 0.491 30.041 29.460 0.150 0.000 1.451 132 W HN -0.366 nan 8.180 nan 0.000 0.564 133 Q N 2.112 121.887 119.800 -0.041 0.000 2.345 133 Q HA 0.461 4.802 4.340 0.001 0.000 0.268 133 Q C -2.146 173.766 176.000 -0.146 0.000 1.054 133 Q CA -2.050 53.581 55.803 -0.286 0.000 0.835 133 Q CB 2.278 30.879 28.738 -0.229 0.000 1.339 133 Q HN 0.169 nan 8.270 nan 0.000 0.447 134 P HA 0.050 nan 4.420 nan 0.000 0.270 134 P C 0.027 177.318 177.300 -0.015 0.000 1.223 134 P CA 0.113 63.188 63.100 -0.042 0.000 0.785 134 P CB 0.649 32.284 31.700 -0.109 0.000 0.923 135 A N 2.931 125.780 122.820 0.048 0.000 1.917 135 A HA -0.245 4.076 4.320 0.001 0.000 0.219 135 A C 1.648 179.228 177.584 -0.007 0.000 1.182 135 A CA 2.217 54.278 52.037 0.039 0.000 0.633 135 A CB -1.420 17.624 19.000 0.073 0.000 0.819 135 A HN 0.749 nan 8.150 nan 0.000 0.448 136 N N -1.203 117.486 118.700 -0.019 0.000 2.461 136 N HA -0.020 4.721 4.740 0.001 0.000 0.188 136 N C 0.661 176.127 175.510 -0.074 0.000 1.134 136 N CA 0.627 53.659 53.050 -0.030 0.000 0.878 136 N CB 0.005 38.482 38.487 -0.016 0.000 0.972 136 N HN 0.420 nan 8.380 nan 0.000 0.456 137 K N 0.160 120.487 120.400 -0.120 0.000 2.413 137 K HA 0.255 4.576 4.320 0.001 0.000 0.204 137 K C 1.012 177.458 176.600 -0.257 0.000 1.041 137 K CA -0.220 55.967 56.287 -0.165 0.000 1.082 137 K CB 0.770 33.167 32.500 -0.172 0.000 0.871 137 K HN 0.181 nan 8.250 nan 0.000 0.535 138 R N 1.018 121.318 120.500 -0.334 0.000 2.189 138 R HA -0.017 4.324 4.340 0.001 0.000 0.218 138 R C 0.862 176.667 176.300 -0.824 0.000 1.074 138 R CA 0.761 56.452 56.100 -0.681 0.000 0.991 138 R CB 0.161 29.953 30.300 -0.846 0.000 0.883 138 R HN 0.056 nan 8.270 nan 0.000 0.457 139 S N -0.574 114.891 115.700 -0.391 0.000 2.570 139 S HA 0.614 5.085 4.470 0.001 0.000 0.286 139 S C -0.239 174.307 174.600 -0.089 0.000 1.099 139 S CA -0.953 57.147 58.200 -0.168 0.000 0.913 139 S CB 2.284 65.533 63.200 0.082 0.000 1.085 139 S HN -0.005 nan 8.310 nan 0.000 0.480 140 V N 0.000 119.887 119.914 -0.045 0.000 2.409 140 V HA 0.000 4.121 4.120 0.001 0.000 0.244 140 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 140 V CB 0.000 31.791 31.823 -0.053 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556