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 1otg_1_A DATA FIRST_RESID 2 DATA SEQUENCE PHFIVECSDN IREEADLPGL FAKVNPTLAA TGIFPLAGIR SRVHWVDTWQ DATA SEQUENCE MADGQHDYAF VHMTLKIGAG RSLESRQQAG EMLFELIKTH FAALMESRLL DATA SEQUENCE ALSFEIEELH PTLNFKQNNV HALFK 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.041 177.300 -0.432 0.000 1.155 2 P CA 0.000 62.948 63.100 -0.253 0.000 0.800 2 P CB 0.000 31.537 31.700 -0.272 0.000 0.726 3 H N 0.647 119.714 119.070 -0.005 0.000 2.505 3 H HA 0.398 4.955 4.556 0.001 0.000 0.338 3 H C -1.292 174.079 175.328 0.071 0.000 1.057 3 H CA -0.303 55.751 56.048 0.010 0.000 1.202 3 H CB 2.092 31.859 29.762 0.007 0.000 1.466 3 H HN 0.308 nan 8.280 nan 0.000 0.499 4 F N 5.002 124.928 119.950 -0.039 0.000 2.311 4 F HA 0.383 4.910 4.527 0.001 0.000 0.371 4 F C -0.765 175.014 175.800 -0.035 0.000 1.083 4 F CA -0.876 57.096 58.000 -0.046 0.000 1.113 4 F CB 0.018 38.950 39.000 -0.113 0.000 1.349 4 F HN 0.345 nan 8.300 nan 0.000 0.470 5 I N 6.351 126.737 120.570 -0.307 0.000 2.354 5 I HA 0.465 4.635 4.170 0.001 0.000 0.292 5 I C -0.763 175.142 176.117 -0.353 0.000 0.989 5 I CA -0.972 60.191 61.300 -0.230 0.000 1.188 5 I CB 1.533 39.499 38.000 -0.056 0.000 1.342 5 I HN 0.140 nan 8.210 nan 0.000 0.457 6 V N 5.423 125.195 119.914 -0.237 0.000 2.628 6 V HA 0.389 4.510 4.120 0.001 0.000 0.306 6 V C -0.275 175.763 176.094 -0.094 0.000 1.045 6 V CA -0.724 61.453 62.300 -0.206 0.000 0.905 6 V CB 1.994 33.723 31.823 -0.158 0.000 0.997 6 V HN 0.691 nan 8.190 nan 0.000 0.436 7 E N 2.257 122.431 120.200 -0.042 0.000 2.158 7 E HA 0.558 4.908 4.350 0.001 0.000 0.271 7 E C -1.216 175.296 176.600 -0.147 0.000 0.911 7 E CA -0.348 56.054 56.400 0.003 0.000 0.767 7 E CB 2.025 31.830 29.700 0.176 0.000 1.120 7 E HN 0.696 nan 8.360 nan 0.000 0.405 8 C N 2.962 122.116 119.300 -0.244 0.000 2.547 8 C HA 0.443 4.904 4.460 0.001 0.000 0.313 8 C C 0.025 174.729 174.990 -0.476 0.000 1.191 8 C CA -0.602 58.191 59.018 -0.375 0.000 1.474 8 C CB 0.552 28.206 27.740 -0.143 0.000 2.081 8 C HN 0.886 nan 8.230 nan 0.000 0.476 9 S N 3.180 118.286 115.700 -0.990 0.000 2.549 9 S HA 0.124 4.595 4.470 0.001 0.000 0.283 9 S C 0.775 175.080 174.600 -0.493 0.000 1.320 9 S CA 0.282 57.795 58.200 -1.143 0.000 1.058 9 S CB 0.992 62.946 63.200 -2.076 0.000 0.882 9 S HN 0.874 nan 8.310 nan 0.000 0.498 10 D N 1.530 121.812 120.400 -0.196 0.000 2.378 10 D HA -0.165 4.475 4.640 0.001 0.000 0.227 10 D C 1.106 177.401 176.300 -0.008 0.000 1.012 10 D CA 0.503 54.487 54.000 -0.026 0.000 0.905 10 D CB -0.514 40.296 40.800 0.016 0.000 0.895 10 D HN 0.634 nan 8.370 nan 0.000 0.532 11 N N 1.424 120.147 118.700 0.039 0.000 2.459 11 N HA -0.141 4.600 4.740 0.001 0.000 0.181 11 N C 1.582 177.108 175.510 0.026 0.000 1.046 11 N CA 0.960 54.081 53.050 0.118 0.000 0.904 11 N CB -0.633 38.023 38.487 0.281 0.000 0.964 11 N HN 0.610 nan 8.380 nan 0.000 0.444 12 I N -3.941 116.613 120.570 -0.026 0.000 4.009 12 I HA 0.351 4.521 4.170 0.001 0.000 0.331 12 I C 1.950 178.078 176.117 0.019 0.000 1.462 12 I CA -0.692 60.612 61.300 0.007 0.000 1.117 12 I CB 0.277 38.285 38.000 0.014 0.000 1.091 12 I HN -0.160 nan 8.210 nan 0.000 0.410 13 R N 2.049 122.517 120.500 -0.053 0.000 2.103 13 R HA -0.186 4.154 4.340 0.001 0.000 0.242 13 R C 1.705 177.944 176.300 -0.102 0.000 1.142 13 R CA 2.269 58.274 56.100 -0.157 0.000 0.960 13 R CB -0.045 29.928 30.300 -0.544 0.000 0.858 13 R HN 0.460 nan 8.270 nan 0.000 0.439 14 E N 0.683 120.829 120.200 -0.090 0.000 2.047 14 E HA -0.180 4.170 4.350 0.001 0.000 0.191 14 E C 1.910 178.507 176.600 -0.006 0.000 0.987 14 E CA 1.565 57.933 56.400 -0.053 0.000 0.799 14 E CB -0.196 29.474 29.700 -0.050 0.000 0.752 14 E HN 0.544 nan 8.360 nan 0.000 0.449 15 E N 1.252 121.459 120.200 0.011 0.000 2.274 15 E HA -0.014 4.336 4.350 0.001 0.000 0.194 15 E C 1.881 178.518 176.600 0.062 0.000 0.996 15 E CA 0.877 57.291 56.400 0.024 0.000 0.840 15 E CB -0.219 29.499 29.700 0.031 0.000 0.772 15 E HN 0.249 nan 8.360 nan 0.000 0.491 16 A N 1.497 124.401 122.820 0.140 0.000 1.972 16 A HA -0.176 4.144 4.320 0.001 0.000 0.219 16 A C 0.778 178.467 177.584 0.174 0.000 1.169 16 A CA 1.166 53.373 52.037 0.284 0.000 0.635 16 A CB -0.394 18.820 19.000 0.356 0.000 0.810 16 A HN 0.269 nan 8.150 nan 0.000 0.446 17 D N -2.543 117.919 120.400 0.105 0.000 2.828 17 D HA -0.138 4.502 4.640 0.001 0.000 0.241 17 D C 0.261 176.546 176.300 -0.024 0.000 1.142 17 D CA 0.653 54.687 54.000 0.056 0.000 0.755 17 D CB -1.584 39.236 40.800 0.033 0.000 1.014 17 D HN 0.284 nan 8.370 nan 0.000 0.420 18 L N 0.966 122.143 121.223 -0.076 0.000 2.083 18 L HA 0.026 4.366 4.340 0.001 0.000 0.209 18 L C -0.477 175.966 176.870 -0.711 0.000 1.083 18 L CA 1.581 56.138 54.840 -0.473 0.000 0.752 18 L CB -0.853 40.953 42.059 -0.422 0.000 0.899 18 L HN 0.322 nan 8.230 nan 0.000 0.433 19 P HA -0.185 nan 4.420 nan 0.000 0.215 19 P C 1.593 178.813 177.300 -0.133 0.000 1.157 19 P CA 1.891 64.906 63.100 -0.142 0.000 0.874 19 P CB -0.242 31.454 31.700 -0.006 0.000 0.790 20 G N -0.427 108.302 108.800 -0.118 0.000 2.432 20 G HA2 -0.224 3.736 3.960 0.001 0.000 0.219 20 G HA3 -0.224 3.736 3.960 0.001 0.000 0.219 20 G C 1.490 176.282 174.900 -0.181 0.000 1.135 20 G CA 0.216 45.278 45.100 -0.063 0.000 0.767 20 G HN 0.233 nan 8.290 nan 0.000 0.550 21 L N -0.612 120.315 121.223 -0.492 0.000 2.072 21 L HA 0.071 4.411 4.340 0.001 0.000 0.205 21 L C 2.576 179.308 176.870 -0.230 0.000 1.079 21 L CA 1.118 55.560 54.840 -0.665 0.000 0.752 21 L CB -0.317 41.158 42.059 -0.974 0.000 0.906 21 L HN 0.159 nan 8.230 nan 0.000 0.436 22 F N 0.599 120.449 119.950 -0.167 0.000 2.134 22 F HA -0.122 4.405 4.527 0.001 0.000 0.299 22 F C 2.795 178.520 175.800 -0.126 0.000 1.097 22 F CA 0.769 58.699 58.000 -0.118 0.000 1.264 22 F CB -1.609 37.362 39.000 -0.049 0.000 1.001 22 F HN 0.109 nan 8.300 nan 0.000 0.479 23 A N -0.033 122.838 122.820 0.085 0.000 1.986 23 A HA -0.236 4.084 4.320 0.001 0.000 0.220 23 A C 2.233 179.804 177.584 -0.022 0.000 1.171 23 A CA 1.944 53.995 52.037 0.023 0.000 0.640 23 A CB -0.628 18.376 19.000 0.007 0.000 0.811 23 A HN 0.418 nan 8.150 nan 0.000 0.451 24 K N -1.188 119.178 120.400 -0.057 0.000 2.202 24 K HA 0.140 4.461 4.320 0.001 0.000 0.201 24 K C 1.850 178.377 176.600 -0.121 0.000 1.051 24 K CA 0.791 57.028 56.287 -0.083 0.000 0.977 24 K CB -0.169 32.271 32.500 -0.101 0.000 0.792 24 K HN 0.249 nan 8.250 nan 0.000 0.469 25 V N 2.665 122.483 119.914 -0.161 0.000 2.261 25 V HA -0.277 3.843 4.120 0.001 0.000 0.246 25 V C 1.855 177.803 176.094 -0.242 0.000 1.047 25 V CA 1.754 63.890 62.300 -0.273 0.000 1.015 25 V CB -0.613 30.942 31.823 -0.447 0.000 0.642 25 V HN 0.371 nan 8.190 nan 0.000 0.446 26 N N 0.215 118.808 118.700 -0.179 0.000 2.011 26 N HA -0.188 4.552 4.740 0.001 0.000 0.199 26 N C -0.548 174.884 175.510 -0.131 0.000 1.047 26 N CA 2.046 54.998 53.050 -0.163 0.000 0.863 26 N CB -1.365 37.048 38.487 -0.123 0.000 1.056 26 N HN 0.397 nan 8.380 nan 0.000 0.427 27 P HA -0.099 nan 4.420 nan 0.000 0.216 27 P C 1.246 178.508 177.300 -0.063 0.000 1.153 27 P CA 1.582 64.640 63.100 -0.069 0.000 0.858 27 P CB -0.190 31.480 31.700 -0.051 0.000 0.789 28 T N -0.445 114.060 114.554 -0.082 0.000 2.759 28 T HA -0.111 4.240 4.350 0.001 0.000 0.269 28 T C 1.756 176.435 174.700 -0.034 0.000 1.042 28 T CA 1.045 63.106 62.100 -0.065 0.000 1.140 28 T CB -0.791 68.020 68.868 -0.094 0.000 0.864 28 T HN 0.080 nan 8.240 nan 0.000 0.455 29 L N 0.350 121.533 121.223 -0.066 0.000 2.095 29 L HA 0.042 4.382 4.340 0.001 0.000 0.204 29 L C 3.027 179.996 176.870 0.165 0.000 1.080 29 L CA 0.921 55.769 54.840 0.014 0.000 0.759 29 L CB -0.591 41.334 42.059 -0.223 0.000 0.914 29 L HN 0.240 nan 8.230 nan 0.000 0.439 30 A N 0.177 123.023 122.820 0.043 0.000 1.877 30 A HA -0.203 4.117 4.320 0.001 0.000 0.216 30 A C 2.489 180.093 177.584 0.033 0.000 1.186 30 A CA 1.725 53.781 52.037 0.033 0.000 0.620 30 A CB -0.763 18.208 19.000 -0.048 0.000 0.822 30 A HN 0.395 nan 8.150 nan 0.000 0.443 31 A N -0.248 122.583 122.820 0.017 0.000 2.024 31 A HA -0.127 4.194 4.320 0.001 0.000 0.220 31 A C 2.343 179.941 177.584 0.022 0.000 1.164 31 A CA 2.445 54.489 52.037 0.011 0.000 0.643 31 A CB -1.429 17.572 19.000 0.001 0.000 0.806 31 A HN 0.887 nan 8.150 nan 0.000 0.451 32 T N -3.815 110.773 114.554 0.056 0.000 3.007 32 T HA 0.244 4.594 4.350 0.001 0.000 0.270 32 T C 1.656 176.346 174.700 -0.017 0.000 1.107 32 T CA 1.348 63.474 62.100 0.044 0.000 1.118 32 T CB -0.571 68.371 68.868 0.123 0.000 0.889 32 T HN 1.760 nan 8.240 nan 0.000 0.506 33 G N 1.545 110.332 108.800 -0.022 0.000 2.189 33 G HA2 -0.328 3.632 3.960 0.001 0.000 0.267 33 G HA3 -0.328 3.632 3.960 0.001 0.000 0.267 33 G C 0.818 175.630 174.900 -0.146 0.000 0.975 33 G CA 0.571 45.636 45.100 -0.060 0.000 0.644 33 G HN 0.770 nan 8.290 nan 0.000 0.537 34 I N -2.529 117.866 120.570 -0.292 0.000 2.852 34 I HA 0.400 4.571 4.170 0.001 0.000 0.264 34 I C 0.652 176.342 176.117 -0.712 0.000 1.179 34 I CA 0.200 61.158 61.300 -0.571 0.000 1.480 34 I CB -0.079 37.410 38.000 -0.852 0.000 1.111 34 I HN 0.014 nan 8.210 nan 0.000 0.441 35 F N 3.417 123.346 119.950 -0.034 0.000 2.444 35 F HA 0.524 5.052 4.527 0.001 0.000 0.342 35 F C -2.431 173.325 175.800 -0.073 0.000 1.121 35 F CA -3.280 54.689 58.000 -0.051 0.000 0.997 35 F CB 0.593 39.554 39.000 -0.066 0.000 1.130 35 F HN -0.242 nan 8.300 nan 0.000 0.454 36 P HA 0.096 nan 4.420 nan 0.000 0.282 36 P C 0.659 177.874 177.300 -0.142 0.000 1.262 36 P CA -0.264 62.823 63.100 -0.022 0.000 0.773 36 P CB 1.734 33.456 31.700 0.035 0.000 0.879 37 L N 4.306 125.390 121.223 -0.232 0.000 2.127 37 L HA -0.164 4.176 4.340 0.001 0.000 0.211 37 L C 2.273 178.781 176.870 -0.602 0.000 1.089 37 L CA 2.138 56.756 54.840 -0.370 0.000 0.757 37 L CB -0.907 40.933 42.059 -0.365 0.000 0.899 37 L HN 0.462 nan 8.230 nan 0.000 0.434 38 A N -1.214 121.122 122.820 -0.807 0.000 2.168 38 A HA 0.106 4.426 4.320 0.001 0.000 0.215 38 A C 2.141 179.421 177.584 -0.507 0.000 1.152 38 A CA 0.975 52.494 52.037 -0.864 0.000 0.716 38 A CB -0.919 17.529 19.000 -0.920 0.000 0.794 38 A HN 0.492 nan 8.150 nan 0.000 0.465 39 G N -0.744 107.828 108.800 -0.381 0.000 2.744 39 G HA2 0.245 4.205 3.960 0.001 0.000 0.211 39 G HA3 0.245 4.205 3.960 0.001 0.000 0.211 39 G C 0.535 175.318 174.900 -0.195 0.000 1.146 39 G CA -0.155 44.836 45.100 -0.181 0.000 0.787 39 G HN 0.314 nan 8.290 nan 0.000 0.534 40 I N 1.473 121.913 120.570 -0.217 0.000 2.505 40 I HA 0.263 4.433 4.170 0.001 0.000 0.287 40 I C -0.000 175.992 176.117 -0.208 0.000 1.104 40 I CA 0.161 61.329 61.300 -0.220 0.000 1.387 40 I CB 0.298 38.169 38.000 -0.216 0.000 1.404 40 I HN 0.004 nan 8.210 nan 0.000 0.528 41 R N 4.014 124.388 120.500 -0.210 0.000 2.422 41 R HA 0.383 4.723 4.340 0.001 0.000 0.307 41 R C -0.680 175.527 176.300 -0.156 0.000 1.004 41 R CA -0.260 55.744 56.100 -0.159 0.000 0.882 41 R CB 1.631 31.877 30.300 -0.090 0.000 1.164 41 R HN 0.534 nan 8.270 nan 0.000 0.489 42 S N 4.106 119.633 115.700 -0.288 0.000 2.442 42 S HA 0.552 5.022 4.470 0.001 0.000 0.297 42 S C -0.437 173.690 174.600 -0.788 0.000 1.131 42 S CA -0.795 57.096 58.200 -0.514 0.000 1.092 42 S CB 0.856 63.620 63.200 -0.725 0.000 0.998 42 S HN 0.514 nan 8.310 nan 0.000 0.478 43 R N 0.957 121.094 120.500 -0.604 0.000 2.734 43 R HA 0.721 5.062 4.340 0.001 0.000 0.271 43 R C -1.901 174.272 176.300 -0.212 0.000 1.021 43 R CA -0.827 55.022 56.100 -0.417 0.000 0.893 43 R CB 0.660 30.779 30.300 -0.300 0.000 1.244 43 R HN 0.425 nan 8.270 nan 0.000 0.464 44 V N 1.057 120.832 119.914 -0.232 0.000 2.823 44 V HA 0.546 4.666 4.120 0.001 0.000 0.312 44 V C -1.085 174.571 176.094 -0.729 0.000 1.072 44 V CA -0.673 61.374 62.300 -0.422 0.000 0.937 44 V CB 2.009 33.474 31.823 -0.596 0.000 1.013 44 V HN 0.805 nan 8.190 nan 0.000 0.430 45 H N 4.944 123.753 119.070 -0.434 0.000 2.595 45 H HA 0.294 4.850 4.556 0.001 0.000 0.313 45 H C -1.194 173.954 175.328 -0.301 0.000 1.023 45 H CA -0.162 55.713 56.048 -0.288 0.000 1.218 45 H CB 0.753 30.448 29.762 -0.111 0.000 1.403 45 H HN 0.724 nan 8.280 nan 0.000 0.477 46 W N 2.518 123.874 121.300 0.093 0.000 2.251 46 W HA 0.365 5.026 4.660 0.001 0.000 0.329 46 W C 0.115 176.675 176.519 0.068 0.000 1.234 46 W CA -0.612 56.754 57.345 0.035 0.000 1.228 46 W CB 0.819 30.294 29.460 0.026 0.000 1.135 46 W HN 0.171 nan 8.180 nan 0.000 0.576 47 V N 3.151 123.241 119.914 0.292 0.000 2.409 47 V HA 0.067 4.187 4.120 0.001 0.000 0.291 47 V C 0.145 176.457 176.094 0.364 0.000 1.020 47 V CA -0.493 61.968 62.300 0.269 0.000 0.848 47 V CB 1.551 33.488 31.823 0.189 0.000 0.990 47 V HN 0.724 nan 8.190 nan 0.000 0.430 48 D N 2.292 122.927 120.400 0.392 0.000 2.389 48 D HA 0.058 4.698 4.640 0.001 0.000 0.206 48 D C 0.447 176.986 176.300 0.398 0.000 1.055 48 D CA 0.194 54.439 54.000 0.409 0.000 0.856 48 D CB 0.571 41.509 40.800 0.231 0.000 0.957 48 D HN 0.434 nan 8.370 nan 0.000 0.509 49 T N 0.818 115.616 114.554 0.406 0.000 2.864 49 T HA 0.535 4.885 4.350 0.001 0.000 0.299 49 T C -1.289 173.639 174.700 0.380 0.000 1.011 49 T CA -0.817 61.414 62.100 0.219 0.000 0.975 49 T CB 0.790 69.733 68.868 0.126 0.000 0.962 49 T HN 0.378 nan 8.240 nan 0.000 0.448 50 W N 1.983 123.372 121.300 0.148 0.000 2.988 50 W HA 0.745 5.405 4.660 0.000 0.000 0.355 50 W C -1.838 174.760 176.519 0.131 0.000 1.233 50 W CA -1.141 56.312 57.345 0.180 0.000 1.176 50 W CB 1.400 31.089 29.460 0.382 0.000 1.477 50 W HN 0.555 nan 8.180 nan 0.000 0.582 51 Q N 2.646 122.575 119.800 0.215 0.000 2.334 51 Q HA 0.392 4.733 4.340 0.001 0.000 0.249 51 Q C -1.750 174.359 176.000 0.181 0.000 0.909 51 Q CA -0.696 55.169 55.803 0.103 0.000 0.823 51 Q CB 1.912 30.661 28.738 0.018 0.000 1.353 51 Q HN 0.730 nan 8.270 nan 0.000 0.433 52 M N 4.002 123.763 119.600 0.269 0.000 2.238 52 M HA 0.672 5.152 4.480 0.001 0.000 0.350 52 M C 0.266 176.459 176.300 -0.177 0.000 1.138 52 M CA 0.758 56.087 55.300 0.048 0.000 1.040 52 M CB 1.072 33.755 32.600 0.139 0.000 1.639 52 M HN 0.979 nan 8.290 nan 0.000 0.451 53 A N 3.578 126.254 122.820 -0.239 0.000 5.382 53 A HA -0.322 3.998 4.320 0.001 0.000 0.307 53 A C 0.535 178.080 177.584 -0.065 0.000 1.937 53 A CA 1.689 53.590 52.037 -0.225 0.000 0.715 53 A CB -1.933 16.777 19.000 -0.483 0.000 1.293 53 A HN 1.042 nan 8.150 nan 0.000 0.374 54 D N 0.312 120.727 120.400 0.025 0.000 2.339 54 D HA 0.406 5.046 4.640 0.001 0.000 0.217 54 D C 1.361 177.739 176.300 0.129 0.000 1.050 54 D CA 1.379 55.428 54.000 0.081 0.000 0.856 54 D CB -0.581 40.270 40.800 0.084 0.000 0.922 54 D HN 2.297 nan 8.370 nan 0.000 0.518 55 G N 0.670 109.629 108.800 0.266 0.000 2.168 55 G HA2 -0.357 3.603 3.960 0.001 0.000 0.257 55 G HA3 -0.357 3.603 3.960 0.001 0.000 0.257 55 G C 1.016 175.984 174.900 0.112 0.000 0.997 55 G CA 0.485 45.729 45.100 0.240 0.000 0.708 55 G HN 0.337 nan 8.290 nan 0.000 0.520 56 Q N -0.361 119.487 119.800 0.080 0.000 2.432 56 Q HA 0.110 4.450 4.340 0.001 0.000 0.205 56 Q C 1.024 176.596 176.000 -0.714 0.000 0.945 56 Q CA 0.917 56.545 55.803 -0.292 0.000 0.924 56 Q CB 0.291 28.831 28.738 -0.330 0.000 1.016 56 Q HN 0.832 nan 8.270 nan 0.000 0.503 57 H N -0.861 117.939 119.070 -0.451 0.000 2.824 57 H HA 0.211 4.768 4.556 0.001 0.000 0.345 57 H C -0.744 174.222 175.328 -0.602 0.000 1.252 57 H CA -0.893 54.793 56.048 -0.603 0.000 1.246 57 H CB 0.916 30.228 29.762 -0.750 0.000 1.908 57 H HN -0.121 nan 8.280 nan 0.000 0.601 58 D N 1.227 121.512 120.400 -0.192 0.000 2.470 58 D HA 0.081 4.722 4.640 0.001 0.000 0.226 58 D C -0.833 175.488 176.300 0.036 0.000 1.196 58 D CA 0.115 54.097 54.000 -0.030 0.000 0.979 58 D CB -0.994 39.824 40.800 0.030 0.000 1.059 58 D HN 0.175 nan 8.370 nan 0.000 0.515 59 Y N 1.056 121.543 120.300 0.313 0.000 2.320 59 Y HA 0.604 5.154 4.550 0.001 0.000 0.324 59 Y C 0.744 176.849 175.900 0.342 0.000 1.190 59 Y CA -1.071 57.216 58.100 0.312 0.000 1.215 59 Y CB 1.488 40.145 38.460 0.328 0.000 1.221 59 Y HN 0.300 nan 8.280 nan 0.000 0.486 60 A N 3.043 126.068 122.820 0.341 0.000 2.498 60 A HA 0.881 5.202 4.320 0.001 0.000 0.298 60 A C -1.641 176.000 177.584 0.095 0.000 1.075 60 A CA -0.662 51.419 52.037 0.074 0.000 0.714 60 A CB 1.103 20.093 19.000 -0.017 0.000 1.299 60 A HN 0.713 nan 8.150 nan 0.000 0.407 61 F N -0.436 119.401 119.950 -0.187 0.000 2.631 61 F HA 0.789 5.316 4.527 0.001 0.000 0.308 61 F C -1.525 174.169 175.800 -0.177 0.000 1.097 61 F CA -1.176 56.734 58.000 -0.151 0.000 0.952 61 F CB 1.592 40.524 39.000 -0.112 0.000 1.307 61 F HN 0.327 nan 8.300 nan 0.000 0.450 62 V N 2.442 122.303 119.914 -0.088 0.000 2.447 62 V HA 0.339 4.460 4.120 0.001 0.000 0.292 62 V C -1.370 174.807 176.094 0.139 0.000 1.021 62 V CA -0.471 61.749 62.300 -0.134 0.000 0.850 62 V CB 1.063 32.677 31.823 -0.348 0.000 1.005 62 V HN 0.990 nan 8.190 nan 0.000 0.426 63 H N 5.222 124.360 119.070 0.114 0.000 2.476 63 H HA 0.782 5.339 4.556 0.001 0.000 0.328 63 H C -0.694 174.657 175.328 0.039 0.000 1.073 63 H CA -0.458 55.661 56.048 0.119 0.000 1.229 63 H CB 1.420 31.269 29.762 0.146 0.000 1.432 63 H HN 0.620 nan 8.280 nan 0.000 0.477 64 M N 3.868 123.201 119.600 -0.446 0.000 2.321 64 M HA 0.358 4.839 4.480 0.001 0.000 0.315 64 M C -0.838 175.261 176.300 -0.335 0.000 1.052 64 M CA -0.526 54.560 55.300 -0.356 0.000 0.936 64 M CB 2.307 34.867 32.600 -0.067 0.000 1.639 64 M HN 0.562 nan 8.290 nan 0.000 0.433 65 T N 3.207 117.576 114.554 -0.309 0.000 2.824 65 T HA 0.593 4.944 4.350 0.001 0.000 0.282 65 T C -1.289 173.421 174.700 0.016 0.000 0.993 65 T CA -0.592 61.418 62.100 -0.150 0.000 0.967 65 T CB 1.567 70.368 68.868 -0.112 0.000 0.960 65 T HN 0.476 nan 8.240 nan 0.000 0.441 66 L N 4.053 125.355 121.223 0.131 0.000 2.276 66 L HA 0.499 4.839 4.340 0.001 0.000 0.286 66 L C -0.523 176.405 176.870 0.096 0.000 1.024 66 L CA -0.313 54.673 54.840 0.243 0.000 0.826 66 L CB 0.303 42.594 42.059 0.387 0.000 1.211 66 L HN 0.466 nan 8.230 nan 0.000 0.422 67 K N 7.364 127.835 120.400 0.117 0.000 2.240 67 K HA 0.590 4.910 4.320 0.001 0.000 0.271 67 K C -0.644 176.042 176.600 0.143 0.000 1.018 67 K CA -0.480 55.876 56.287 0.115 0.000 0.874 67 K CB 1.600 34.178 32.500 0.129 0.000 1.098 67 K HN 0.712 nan 8.250 nan 0.000 0.458 68 I N -2.007 118.636 120.570 0.121 0.000 3.002 68 I HA 0.591 4.761 4.170 0.001 0.000 0.310 68 I C 0.223 176.422 176.117 0.136 0.000 1.087 68 I CA -1.241 60.150 61.300 0.152 0.000 1.017 68 I CB 1.769 39.903 38.000 0.222 0.000 1.226 68 I HN 0.511 nan 8.210 nan 0.000 0.443 69 G N 1.841 110.725 108.800 0.140 0.000 2.441 69 G HA2 0.477 4.437 3.960 0.001 0.000 0.243 69 G HA3 0.477 4.437 3.960 0.001 0.000 0.243 69 G C 0.097 175.031 174.900 0.058 0.000 1.281 69 G CA -0.049 45.101 45.100 0.084 0.000 0.854 69 G HN 1.034 nan 8.290 nan 0.000 0.560 70 A N 0.702 123.534 122.820 0.019 0.000 2.406 70 A HA 0.622 4.942 4.320 0.001 0.000 0.243 70 A C 1.561 179.135 177.584 -0.015 0.000 1.082 70 A CA 1.077 53.108 52.037 -0.011 0.000 0.786 70 A CB 0.174 19.143 19.000 -0.051 0.000 1.029 70 A HN 2.450 nan 8.150 nan 0.000 0.495 71 G N 0.459 109.246 108.800 -0.022 0.000 2.376 71 G HA2 -0.185 3.775 3.960 0.001 0.000 0.208 71 G HA3 -0.185 3.775 3.960 0.001 0.000 0.208 71 G C 0.448 175.332 174.900 -0.026 0.000 1.032 71 G CA 0.068 45.152 45.100 -0.027 0.000 0.641 71 G HN 0.930 nan 8.290 nan 0.000 0.503 72 R N 1.745 122.233 120.500 -0.019 0.000 2.694 72 R HA 0.480 4.820 4.340 0.001 0.000 0.268 72 R C 1.036 177.328 176.300 -0.013 0.000 1.061 72 R CA 0.502 56.587 56.100 -0.025 0.000 1.133 72 R CB 0.560 30.845 30.300 -0.026 0.000 1.020 72 R HN 0.610 nan 8.270 nan 0.000 0.475 73 S N 1.470 117.160 115.700 -0.017 0.000 2.593 73 S HA 0.012 4.482 4.470 0.001 0.000 0.269 73 S C 1.109 175.709 174.600 -0.001 0.000 1.334 73 S CA -0.822 57.371 58.200 -0.011 0.000 1.015 73 S CB 0.841 64.034 63.200 -0.013 0.000 0.912 73 S HN 0.603 nan 8.310 nan 0.000 0.541 74 L N 0.886 122.109 121.223 -0.002 0.000 2.046 74 L HA -0.047 4.293 4.340 0.001 0.000 0.208 74 L C 2.505 179.382 176.870 0.011 0.000 1.077 74 L CA 1.935 56.777 54.840 0.003 0.000 0.747 74 L CB -1.226 40.831 42.059 -0.002 0.000 0.896 74 L HN 0.971 nan 8.230 nan 0.000 0.432 75 E N -1.067 119.138 120.200 0.009 0.000 2.058 75 E HA -0.257 4.094 4.350 0.001 0.000 0.194 75 E C 2.247 178.860 176.600 0.021 0.000 0.997 75 E CA 1.557 57.965 56.400 0.013 0.000 0.801 75 E CB -0.135 29.569 29.700 0.007 0.000 0.746 75 E HN 0.586 nan 8.360 nan 0.000 0.450 76 S N -0.083 115.626 115.700 0.015 0.000 2.382 76 S HA -0.128 4.343 4.470 0.001 0.000 0.228 76 S C 1.931 176.564 174.600 0.054 0.000 1.027 76 S CA 1.014 59.225 58.200 0.018 0.000 0.991 76 S CB -0.019 63.174 63.200 -0.011 0.000 0.823 76 S HN 0.191 nan 8.310 nan 0.000 0.469 77 R N -0.036 120.499 120.500 0.059 0.000 2.062 77 R HA 0.029 4.369 4.340 0.001 0.000 0.226 77 R C 2.653 179.003 176.300 0.083 0.000 1.125 77 R CA 1.354 57.508 56.100 0.090 0.000 0.966 77 R CB -0.477 29.861 30.300 0.063 0.000 0.861 77 R HN 0.375 nan 8.270 nan 0.000 0.433 78 Q N 1.401 121.234 119.800 0.055 0.000 2.077 78 Q HA -0.246 4.095 4.340 0.001 0.000 0.206 78 Q C 2.128 178.175 176.000 0.079 0.000 0.989 78 Q CA 2.286 58.120 55.803 0.052 0.000 0.853 78 Q CB -0.073 28.687 28.738 0.036 0.000 0.907 78 Q HN 0.458 nan 8.270 nan 0.000 0.418 79 Q N -1.587 118.258 119.800 0.076 0.000 2.137 79 Q HA -0.004 4.336 4.340 0.001 0.000 0.198 79 Q C 1.908 177.976 176.000 0.114 0.000 0.960 79 Q CA 1.249 57.103 55.803 0.084 0.000 0.847 79 Q CB -0.349 28.425 28.738 0.060 0.000 0.915 79 Q HN 0.334 nan 8.270 nan 0.000 0.448 80 A N 1.678 124.583 122.820 0.141 0.000 1.969 80 A HA 0.033 4.353 4.320 0.001 0.000 0.218 80 A C 2.303 180.013 177.584 0.209 0.000 1.169 80 A CA 1.306 53.453 52.037 0.184 0.000 0.635 80 A CB -1.041 18.124 19.000 0.275 0.000 0.810 80 A HN 0.566 nan 8.150 nan 0.000 0.445 81 G N -0.126 108.813 108.800 0.232 0.000 2.453 81 G HA2 -0.215 3.745 3.960 0.001 0.000 0.215 81 G HA3 -0.215 3.745 3.960 0.001 0.000 0.215 81 G C 1.387 176.507 174.900 0.367 0.000 1.201 81 G CA 0.941 46.250 45.100 0.349 0.000 0.784 81 G HN 0.625 nan 8.290 nan 0.000 0.545 82 E N -0.286 120.061 120.200 0.245 0.000 2.118 82 E HA -0.160 4.190 4.350 0.001 0.000 0.195 82 E C 2.337 179.059 176.600 0.205 0.000 0.992 82 E CA 1.034 57.577 56.400 0.240 0.000 0.804 82 E CB -0.228 29.567 29.700 0.157 0.000 0.741 82 E HN 0.491 nan 8.360 nan 0.000 0.458 83 M N 0.538 120.229 119.600 0.152 0.000 2.132 83 M HA -0.151 4.330 4.480 0.001 0.000 0.263 83 M C 2.176 178.514 176.300 0.064 0.000 1.065 83 M CA 1.276 56.631 55.300 0.091 0.000 1.122 83 M CB 0.069 32.714 32.600 0.074 0.000 1.365 83 M HN 0.166 nan 8.290 nan 0.000 0.411 84 L N 0.045 121.321 121.223 0.088 0.000 2.179 84 L HA -0.077 4.263 4.340 0.001 0.000 0.208 84 L C 2.053 178.895 176.870 -0.046 0.000 1.096 84 L CA 1.304 56.122 54.840 -0.037 0.000 0.779 84 L CB -0.777 41.238 42.059 -0.072 0.000 0.922 84 L HN 0.304 nan 8.230 nan 0.000 0.443 85 F N 0.454 120.369 119.950 -0.058 0.000 2.161 85 F HA -0.214 4.313 4.527 0.001 0.000 0.300 85 F C 2.405 178.212 175.800 0.013 0.000 1.089 85 F CA 1.539 59.533 58.000 -0.009 0.000 1.282 85 F CB -0.195 38.922 39.000 0.196 0.000 1.010 85 F HN 0.145 nan 8.300 nan 0.000 0.485 86 E N 0.085 120.240 120.200 -0.074 0.000 2.058 86 E HA -0.215 4.135 4.350 0.001 0.000 0.194 86 E C 2.282 178.798 176.600 -0.139 0.000 0.997 86 E CA 1.268 57.596 56.400 -0.119 0.000 0.801 86 E CB -1.032 28.650 29.700 -0.029 0.000 0.746 86 E HN 0.414 nan 8.360 nan 0.000 0.450 87 L N 0.909 122.066 121.223 -0.110 0.000 2.046 87 L HA -0.100 4.240 4.340 0.001 0.000 0.208 87 L C 2.188 178.993 176.870 -0.107 0.000 1.077 87 L CA 1.410 56.188 54.840 -0.104 0.000 0.747 87 L CB -0.667 41.324 42.059 -0.112 0.000 0.896 87 L HN 0.056 nan 8.230 nan 0.000 0.432 88 I N -0.450 120.037 120.570 -0.139 0.000 2.179 88 I HA -0.330 3.841 4.170 0.001 0.000 0.242 88 I C 2.532 178.658 176.117 0.014 0.000 1.088 88 I CA 1.496 62.773 61.300 -0.039 0.000 1.357 88 I CB -0.297 37.687 38.000 -0.027 0.000 1.051 88 I HN 0.245 nan 8.210 nan 0.000 0.409 89 K N 0.087 120.335 120.400 -0.253 0.000 2.074 89 K HA -0.187 4.134 4.320 0.001 0.000 0.209 89 K C 2.061 178.629 176.600 -0.054 0.000 1.048 89 K CA 2.098 58.257 56.287 -0.213 0.000 0.926 89 K CB -0.221 32.062 32.500 -0.361 0.000 0.713 89 K HN 0.293 nan 8.250 nan 0.000 0.444 90 T N -0.778 113.730 114.554 -0.076 0.000 2.821 90 T HA -0.169 4.182 4.350 0.001 0.000 0.267 90 T C 1.567 176.223 174.700 -0.074 0.000 1.046 90 T CA 1.623 63.686 62.100 -0.062 0.000 1.139 90 T CB -0.359 68.470 68.868 -0.064 0.000 0.871 90 T HN 0.401 nan 8.240 nan 0.000 0.454 91 H N -0.006 118.950 119.070 -0.190 0.000 2.387 91 H HA -0.005 4.551 4.556 0.001 0.000 0.299 91 H C 1.099 176.176 175.328 -0.417 0.000 1.090 91 H CA 1.454 57.290 56.048 -0.353 0.000 1.332 91 H CB -0.199 29.258 29.762 -0.509 0.000 1.386 91 H HN 0.324 nan 8.280 nan 0.000 0.516 92 F N -0.436 119.503 119.950 -0.020 0.000 2.693 92 F HA 0.347 4.874 4.527 0.001 0.000 0.303 92 F C 2.138 177.903 175.800 -0.058 0.000 1.097 92 F CA 0.419 58.397 58.000 -0.037 0.000 1.330 92 F CB -0.221 38.797 39.000 0.030 0.000 1.067 92 F HN 0.281 nan 8.300 nan 0.000 0.565 93 A N 0.480 123.330 122.820 0.049 0.000 1.908 93 A HA -0.152 4.168 4.320 0.001 0.000 0.218 93 A C 2.525 180.118 177.584 0.015 0.000 1.181 93 A CA 1.927 53.979 52.037 0.024 0.000 0.627 93 A CB -1.061 17.928 19.000 -0.018 0.000 0.818 93 A HN 0.307 nan 8.150 nan 0.000 0.445 94 A N -0.508 122.300 122.820 -0.019 0.000 1.908 94 A HA -0.080 4.240 4.320 0.001 0.000 0.218 94 A C 2.201 179.795 177.584 0.017 0.000 1.181 94 A CA 1.563 53.590 52.037 -0.017 0.000 0.627 94 A CB -0.542 18.428 19.000 -0.049 0.000 0.818 94 A HN 0.486 nan 8.150 nan 0.000 0.445 95 L N -1.866 119.389 121.223 0.053 0.000 2.072 95 L HA -0.145 4.195 4.340 0.001 0.000 0.205 95 L C 2.722 179.636 176.870 0.073 0.000 1.079 95 L CA 1.721 56.611 54.840 0.083 0.000 0.752 95 L CB -0.332 41.826 42.059 0.166 0.000 0.906 95 L HN 0.534 nan 8.230 nan 0.000 0.436 96 M N -0.372 119.277 119.600 0.082 0.000 2.279 96 M HA -0.163 4.317 4.480 0.001 0.000 0.264 96 M C 1.800 178.127 176.300 0.046 0.000 1.062 96 M CA 1.624 56.963 55.300 0.064 0.000 1.099 96 M CB -0.168 32.475 32.600 0.072 0.000 1.394 96 M HN 0.020 nan 8.290 nan 0.000 0.426 97 E N -0.768 119.453 120.200 0.036 0.000 2.385 97 E HA 0.068 4.418 4.350 0.001 0.000 0.194 97 E C 1.713 178.325 176.600 0.021 0.000 1.013 97 E CA 1.070 57.484 56.400 0.023 0.000 0.866 97 E CB 0.005 29.713 29.700 0.013 0.000 0.832 97 E HN 0.706 nan 8.360 nan 0.000 0.500 98 S N -0.298 115.417 115.700 0.025 0.000 2.578 98 S HA 0.218 4.688 4.470 0.001 0.000 0.228 98 S C 0.696 175.311 174.600 0.026 0.000 1.022 98 S CA -0.568 57.644 58.200 0.021 0.000 0.967 98 S CB 0.470 63.681 63.200 0.017 0.000 0.914 98 S HN 0.110 nan 8.310 nan 0.000 0.515 99 R N -0.678 119.844 120.500 0.037 0.000 2.766 99 R HA 0.673 5.014 4.340 0.001 0.000 0.270 99 R C -1.830 174.505 176.300 0.059 0.000 1.035 99 R CA -1.087 55.039 56.100 0.043 0.000 0.911 99 R CB -0.120 30.210 30.300 0.050 0.000 1.243 99 R HN -0.008 nan 8.270 nan 0.000 0.460 100 L N 1.585 122.855 121.223 0.077 0.000 2.369 100 L HA 0.437 4.777 4.340 0.001 0.000 0.279 100 L C -0.883 176.078 176.870 0.152 0.000 1.108 100 L CA 0.096 55.015 54.840 0.131 0.000 0.852 100 L CB 0.661 42.815 42.059 0.159 0.000 1.169 100 L HN 0.604 nan 8.230 nan 0.000 0.452 101 L N 4.109 125.405 121.223 0.122 0.000 2.482 101 L HA 0.854 5.195 4.340 0.001 0.000 0.263 101 L C -1.060 175.857 176.870 0.079 0.000 0.957 101 L CA -0.308 54.584 54.840 0.085 0.000 0.836 101 L CB 2.055 44.133 42.059 0.031 0.000 1.324 101 L HN 0.578 nan 8.230 nan 0.000 0.406 102 A N 4.485 127.355 122.820 0.084 0.000 2.330 102 A HA 0.798 5.118 4.320 0.001 0.000 0.313 102 A C -1.800 175.833 177.584 0.081 0.000 1.124 102 A CA -0.408 51.685 52.037 0.092 0.000 0.774 102 A CB 1.053 20.113 19.000 0.099 0.000 1.198 102 A HN 0.528 nan 8.150 nan 0.000 0.465 103 L N 2.376 123.657 121.223 0.097 0.000 2.307 103 L HA 0.739 5.080 4.340 0.001 0.000 0.284 103 L C 0.261 177.274 176.870 0.238 0.000 1.023 103 L CA 0.201 55.121 54.840 0.134 0.000 0.810 103 L CB 1.655 43.805 42.059 0.153 0.000 1.231 103 L HN 0.836 nan 8.230 nan 0.000 0.423 104 S N 2.672 118.533 115.700 0.268 0.000 2.536 104 S HA 0.803 5.274 4.470 0.001 0.000 0.271 104 S C -1.107 173.654 174.600 0.269 0.000 1.134 104 S CA -0.723 57.634 58.200 0.262 0.000 0.897 104 S CB 2.014 65.398 63.200 0.308 0.000 1.094 104 S HN 0.325 nan 8.310 nan 0.000 0.473 105 F N 1.377 121.280 119.950 -0.078 0.000 2.588 105 F HA 0.712 5.240 4.527 0.001 0.000 0.314 105 F C -0.965 174.756 175.800 -0.131 0.000 1.134 105 F CA -0.575 57.347 58.000 -0.129 0.000 0.961 105 F CB 1.700 40.684 39.000 -0.027 0.000 1.239 105 F HN 0.938 nan 8.300 nan 0.000 0.448 106 E N 6.444 126.230 120.200 -0.691 0.000 2.340 106 E HA 0.579 4.930 4.350 0.001 0.000 0.273 106 E C -1.692 174.527 176.600 -0.636 0.000 0.891 106 E CA -0.789 55.253 56.400 -0.597 0.000 0.757 106 E CB 2.209 31.783 29.700 -0.210 0.000 1.231 106 E HN 0.711 nan 8.360 nan 0.000 0.439 107 I N 3.270 123.560 120.570 -0.467 0.000 2.362 107 I HA 0.322 4.492 4.170 0.001 0.000 0.289 107 I C -0.429 175.615 176.117 -0.122 0.000 0.994 107 I CA -0.460 60.682 61.300 -0.263 0.000 1.158 107 I CB 1.554 39.432 38.000 -0.203 0.000 1.315 107 I HN 0.424 nan 8.210 nan 0.000 0.451 108 E N 5.231 125.395 120.200 -0.059 0.000 2.312 108 E HA 0.509 4.859 4.350 0.001 0.000 0.267 108 E C -1.219 175.389 176.600 0.014 0.000 0.894 108 E CA -0.954 55.432 56.400 -0.024 0.000 0.773 108 E CB 2.518 32.209 29.700 -0.015 0.000 1.241 108 E HN 0.480 nan 8.360 nan 0.000 0.432 109 E N 1.312 121.519 120.200 0.012 0.000 2.204 109 E HA 0.327 4.677 4.350 0.001 0.000 0.276 109 E C -0.621 175.997 176.600 0.030 0.000 0.974 109 E CA -0.575 55.841 56.400 0.026 0.000 0.815 109 E CB 1.432 31.134 29.700 0.004 0.000 1.119 109 E HN 0.221 nan 8.360 nan 0.000 0.393 110 L N 1.459 122.712 121.223 0.050 0.000 2.466 110 L HA 0.184 4.524 4.340 0.001 0.000 0.257 110 L C 0.521 177.416 176.870 0.043 0.000 1.189 110 L CA -0.319 54.559 54.840 0.064 0.000 0.813 110 L CB 0.101 42.213 42.059 0.089 0.000 1.118 110 L HN 0.553 nan 8.230 nan 0.000 0.471 111 H N 2.228 121.296 119.070 -0.004 0.000 3.034 111 H HA -0.001 4.556 4.556 0.001 0.000 0.324 111 H C -1.679 173.628 175.328 -0.036 0.000 1.015 111 H CA -0.789 55.249 56.048 -0.016 0.000 1.429 111 H CB 0.871 30.624 29.762 -0.015 0.000 1.429 111 H HN 0.282 nan 8.280 nan 0.000 0.585 112 P HA -0.180 nan 4.420 nan 0.000 0.216 112 P C 0.880 178.174 177.300 -0.010 0.000 1.150 112 P CA 2.299 65.296 63.100 -0.171 0.000 0.843 112 P CB 0.308 31.868 31.700 -0.233 0.000 0.787 113 T N -5.046 109.644 114.554 0.227 0.000 2.964 113 T HA 0.185 4.535 4.350 0.001 0.000 0.250 113 T C 1.014 175.697 174.700 -0.028 0.000 0.982 113 T CA -0.156 62.014 62.100 0.117 0.000 0.959 113 T CB -0.710 68.225 68.868 0.111 0.000 1.141 113 T HN -0.034 nan 8.240 nan 0.000 0.494 114 L N 2.560 123.803 121.223 0.034 0.000 2.727 114 L HA 0.424 4.765 4.340 0.001 0.000 0.237 114 L C 0.090 176.806 176.870 -0.256 0.000 1.370 114 L CA -0.212 54.466 54.840 -0.270 0.000 1.248 114 L CB -0.666 41.120 42.059 -0.456 0.000 1.556 114 L HN 0.304 nan 8.230 nan 0.000 0.420 115 N N 1.117 119.471 118.700 -0.577 0.000 2.399 115 N HA 0.494 5.235 4.740 0.001 0.000 0.280 115 N C -1.412 173.687 175.510 -0.686 0.000 1.008 115 N CA -0.385 52.425 53.050 -0.400 0.000 0.894 115 N CB 1.760 40.131 38.487 -0.194 0.000 1.273 115 N HN -0.008 nan 8.380 nan 0.000 0.486 116 F N 2.135 122.111 119.950 0.044 0.000 2.551 116 F HA 0.510 5.037 4.527 0.001 0.000 0.316 116 F C 0.122 175.951 175.800 0.049 0.000 1.089 116 F CA -0.747 57.275 58.000 0.036 0.000 0.915 116 F CB 1.864 40.877 39.000 0.021 0.000 1.186 116 F HN 0.161 nan 8.300 nan 0.000 0.456 117 K N 1.767 122.279 120.400 0.188 0.000 2.551 117 K HA 0.581 4.902 4.320 0.001 0.000 0.269 117 K C -1.867 174.802 176.600 0.115 0.000 0.949 117 K CA -1.125 55.247 56.287 0.141 0.000 0.849 117 K CB 3.059 35.627 32.500 0.112 0.000 1.411 117 K HN 0.697 nan 8.250 nan 0.000 0.432 118 Q N 1.632 121.495 119.800 0.104 0.000 2.567 118 Q HA 0.189 4.530 4.340 0.001 0.000 0.233 118 Q C -1.997 174.060 176.000 0.094 0.000 0.833 118 Q CA -0.195 55.660 55.803 0.086 0.000 0.844 118 Q CB 1.414 30.197 28.738 0.075 0.000 1.423 118 Q HN 0.789 nan 8.270 nan 0.000 0.442 119 N N 3.076 121.840 118.700 0.107 0.000 2.576 119 N HA 0.173 4.913 4.740 0.001 0.000 0.269 119 N C 0.081 175.681 175.510 0.151 0.000 1.058 119 N CA -0.124 53.008 53.050 0.138 0.000 0.860 119 N CB 0.773 39.377 38.487 0.194 0.000 1.249 119 N HN 0.797 nan 8.380 nan 0.000 0.525 120 N N 2.348 121.117 118.700 0.116 0.000 2.521 120 N HA -0.083 4.657 4.740 0.001 0.000 0.188 120 N C 1.387 176.979 175.510 0.137 0.000 1.146 120 N CA 0.245 53.361 53.050 0.111 0.000 0.893 120 N CB 0.274 38.804 38.487 0.072 0.000 0.975 120 N HN 0.325 nan 8.380 nan 0.000 0.451 121 V N -1.861 118.159 119.914 0.176 0.000 3.235 121 V HA -0.028 4.093 4.120 0.001 0.000 0.259 121 V C 1.879 178.177 176.094 0.340 0.000 1.133 121 V CA 0.753 63.184 62.300 0.218 0.000 1.128 121 V CB -0.881 31.096 31.823 0.257 0.000 0.757 121 V HN 0.278 nan 8.190 nan 0.000 0.469 122 H N 1.090 120.300 119.070 0.233 0.000 2.457 122 H HA -0.078 4.479 4.556 0.001 0.000 0.297 122 H C 2.423 177.879 175.328 0.214 0.000 1.092 122 H CA 1.845 58.048 56.048 0.258 0.000 1.309 122 H CB -0.057 29.781 29.762 0.128 0.000 1.382 122 H HN 0.618 nan 8.280 nan 0.000 0.535 123 A N 0.747 123.707 122.820 0.233 0.000 1.940 123 A HA -0.152 4.168 4.320 0.001 0.000 0.219 123 A C 2.469 180.054 177.584 0.001 0.000 1.176 123 A CA 1.104 53.201 52.037 0.100 0.000 0.631 123 A CB -0.651 18.384 19.000 0.059 0.000 0.814 123 A HN 0.233 nan 8.150 nan 0.000 0.446 124 L N -1.764 119.391 121.223 -0.114 0.000 2.131 124 L HA -0.019 4.321 4.340 0.001 0.000 0.210 124 L C 1.315 177.814 176.870 -0.619 0.000 1.092 124 L CA 1.437 56.019 54.840 -0.430 0.000 0.759 124 L CB -0.517 41.085 42.059 -0.762 0.000 0.903 124 L HN 0.462 nan 8.230 nan 0.000 0.435 125 F N -1.525 118.430 119.950 0.008 0.000 2.906 125 F HA 0.414 4.941 4.527 0.001 0.000 0.191 125 F C 0.813 176.630 175.800 0.029 0.000 1.351 125 F CA -0.654 57.348 58.000 0.003 0.000 0.928 125 F CB -0.716 38.268 39.000 -0.027 0.000 2.092 125 F HN -0.180 nan 8.300 nan 0.000 0.523 126 K N 0.000 120.589 120.400 0.315 0.000 2.780 126 K HA 0.000 4.320 4.320 0.001 0.000 0.191 126 K CA 0.000 56.405 56.287 0.196 0.000 0.838 126 K CB 0.000 32.597 32.500 0.162 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543