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 3fz2_1_I DATA FIRST_RESID 5 DATA SEQUENCE KHTELRAAVL DALEKHDTGA TFFDGRPAVF DEADFPAVAV YLTGAEYTGE DATA SEQUENCE ELDSDTWQAE LHIEVFLPAQ VPASELDAWX ESRIYPVXSD IPALSDLITS DATA SEQUENCE XVASGYDYRR DDDAGLWSSA DLTYVITYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.610 176.600 0.016 0.000 0.988 5 K CA 0.000 56.275 56.287 -0.021 0.000 0.838 5 K CB 0.000 32.531 32.500 0.051 0.000 1.064 6 H N 1.159 120.148 119.070 -0.135 0.000 2.337 6 H HA -0.199 4.357 4.556 0.000 0.000 0.288 6 H C 1.444 176.717 175.328 -0.090 0.000 1.117 6 H CA 2.120 58.090 56.048 -0.130 0.000 1.205 6 H CB 0.042 29.752 29.762 -0.087 0.000 1.353 6 H HN 0.243 nan 8.280 nan 0.000 0.480 7 T N 0.539 115.133 114.554 0.067 0.000 2.737 7 T HA -0.121 4.229 4.350 0.000 0.000 0.265 7 T C 1.773 176.469 174.700 -0.007 0.000 1.038 7 T CA 1.441 63.553 62.100 0.020 0.000 1.144 7 T CB -0.165 68.705 68.868 0.004 0.000 0.866 7 T HN 0.497 nan 8.240 nan 0.000 0.434 8 E N 0.841 121.031 120.200 -0.016 0.000 2.204 8 E HA -0.027 4.323 4.350 0.000 0.000 0.195 8 E C 2.172 178.745 176.600 -0.045 0.000 0.990 8 E CA 0.625 57.008 56.400 -0.029 0.000 0.821 8 E CB -0.278 29.406 29.700 -0.027 0.000 0.750 8 E HN 0.420 nan 8.360 nan 0.000 0.477 9 L N 0.481 121.666 121.223 -0.063 0.000 2.005 9 L HA -0.151 4.189 4.340 0.000 0.000 0.207 9 L C 2.579 179.403 176.870 -0.076 0.000 1.072 9 L CA 1.275 56.054 54.840 -0.102 0.000 0.744 9 L CB -0.294 41.653 42.059 -0.187 0.000 0.895 9 L HN 0.043 nan 8.230 nan 0.000 0.433 10 R N -0.181 120.287 120.500 -0.054 0.000 2.115 10 R HA -0.100 4.240 4.340 0.000 0.000 0.230 10 R C 2.365 178.652 176.300 -0.022 0.000 1.111 10 R CA 1.125 57.210 56.100 -0.024 0.000 0.976 10 R CB -0.445 29.859 30.300 0.006 0.000 0.870 10 R HN 0.352 nan 8.270 nan 0.000 0.445 11 A N 1.602 124.405 122.820 -0.030 0.000 1.877 11 A HA -0.118 4.202 4.320 0.000 0.000 0.216 11 A C 2.435 179.989 177.584 -0.050 0.000 1.186 11 A CA 1.665 53.679 52.037 -0.038 0.000 0.620 11 A CB -0.746 18.233 19.000 -0.035 0.000 0.822 11 A HN 0.371 nan 8.150 nan 0.000 0.443 12 A N -0.681 122.111 122.820 -0.048 0.000 1.908 12 A HA -0.055 4.265 4.320 0.000 0.000 0.218 12 A C 2.254 179.807 177.584 -0.052 0.000 1.181 12 A CA 2.031 54.038 52.037 -0.049 0.000 0.627 12 A CB -0.919 18.051 19.000 -0.050 0.000 0.818 12 A HN 0.414 nan 8.150 nan 0.000 0.445 13 V N -0.319 119.566 119.914 -0.049 0.000 2.323 13 V HA -0.193 3.927 4.120 0.000 0.000 0.244 13 V C 2.549 178.618 176.094 -0.040 0.000 1.041 13 V CA 1.752 64.029 62.300 -0.038 0.000 1.025 13 V CB -0.677 31.131 31.823 -0.025 0.000 0.656 13 V HN 0.556 nan 8.190 nan 0.000 0.451 14 L N -0.118 121.073 121.223 -0.052 0.000 2.017 14 L HA -0.213 4.127 4.340 0.000 0.000 0.208 14 L C 2.326 179.055 176.870 -0.234 0.000 1.073 14 L CA 1.814 56.579 54.840 -0.125 0.000 0.745 14 L CB -0.703 41.303 42.059 -0.089 0.000 0.894 14 L HN 0.340 nan 8.230 nan 0.000 0.432 15 D N 0.118 120.427 120.400 -0.152 0.000 2.092 15 D HA -0.187 4.453 4.640 0.000 0.000 0.193 15 D C 2.232 178.460 176.300 -0.120 0.000 0.994 15 D CA 1.541 55.455 54.000 -0.143 0.000 0.828 15 D CB -0.221 40.527 40.800 -0.088 0.000 0.963 15 D HN 0.310 nan 8.370 nan 0.000 0.450 16 A N 0.176 122.950 122.820 -0.075 0.000 1.978 16 A HA -0.126 4.194 4.320 0.000 0.000 0.220 16 A C 2.218 179.798 177.584 -0.007 0.000 1.170 16 A CA 0.989 53.008 52.037 -0.030 0.000 0.636 16 A CB -0.671 18.319 19.000 -0.017 0.000 0.810 16 A HN 0.237 nan 8.150 nan 0.000 0.448 17 L N -1.153 120.038 121.223 -0.055 0.000 2.179 17 L HA -0.088 4.252 4.340 0.000 0.000 0.208 17 L C 2.437 179.293 176.870 -0.023 0.000 1.096 17 L CA 1.006 55.856 54.840 0.017 0.000 0.779 17 L CB -0.394 41.736 42.059 0.118 0.000 0.922 17 L HN 0.464 nan 8.230 nan 0.000 0.443 18 E N 0.471 120.478 120.200 -0.321 0.000 2.158 18 E HA -0.162 4.188 4.350 0.000 0.000 0.191 18 E C 2.494 179.078 176.600 -0.026 0.000 0.982 18 E CA 1.117 57.344 56.400 -0.290 0.000 0.823 18 E CB -0.016 29.400 29.700 -0.473 0.000 0.766 18 E HN 0.453 nan 8.360 nan 0.000 0.468 19 K N 1.609 121.997 120.400 -0.020 0.000 2.026 19 K HA -0.192 4.128 4.320 0.000 0.000 0.208 19 K C 1.804 178.441 176.600 0.063 0.000 1.048 19 K CA 1.690 57.986 56.287 0.014 0.000 0.929 19 K CB -1.176 31.327 32.500 0.005 0.000 0.713 19 K HN 0.218 nan 8.250 nan 0.000 0.439 20 H N 0.750 119.829 119.070 0.015 0.000 2.419 20 H HA -0.067 4.489 4.556 0.000 0.000 0.297 20 H C 0.638 175.993 175.328 0.045 0.000 1.044 20 H CA 2.198 58.264 56.048 0.031 0.000 1.178 20 H CB -0.364 29.425 29.762 0.045 0.000 1.407 20 H HN 0.646 nan 8.280 nan 0.000 0.574 21 D N -1.587 119.016 120.400 0.339 0.000 2.217 21 D HA 0.290 4.930 4.640 0.000 0.000 0.248 21 D C 0.702 177.155 176.300 0.254 0.000 1.008 21 D CA 0.196 54.337 54.000 0.235 0.000 0.914 21 D CB 1.107 42.024 40.800 0.194 0.000 1.182 21 D HN 0.395 nan 8.370 nan 0.000 0.451 22 T N -0.880 113.784 114.554 0.183 0.000 3.010 22 T HA 0.282 4.632 4.350 0.000 0.000 0.257 22 T C 1.700 176.526 174.700 0.210 0.000 1.020 22 T CA 1.100 63.319 62.100 0.197 0.000 0.938 22 T CB -0.149 68.788 68.868 0.115 0.000 1.049 22 T HN 0.589 nan 8.240 nan 0.000 0.522 23 G N 1.163 110.084 108.800 0.201 0.000 3.374 23 G HA2 0.566 4.526 3.960 0.000 0.000 0.252 23 G HA3 0.566 4.526 3.960 0.000 0.000 0.252 23 G C 0.180 175.274 174.900 0.323 0.000 1.326 23 G CA 0.262 45.499 45.100 0.228 0.000 1.133 23 G HN 0.653 nan 8.290 nan 0.000 0.528 24 A N -0.782 122.181 122.820 0.238 0.000 2.515 24 A HA 0.781 5.101 4.320 0.000 0.000 0.296 24 A C -0.352 177.166 177.584 -0.111 0.000 1.094 24 A CA -0.526 51.532 52.037 0.035 0.000 0.718 24 A CB 1.314 20.250 19.000 -0.106 0.000 1.307 24 A HN 0.039 nan 8.150 nan 0.000 0.408 25 T N 1.928 116.394 114.554 -0.147 0.000 2.738 25 T HA 0.511 4.861 4.350 0.000 0.000 0.298 25 T C -0.840 173.766 174.700 -0.156 0.000 0.962 25 T CA 0.424 62.464 62.100 -0.100 0.000 0.972 25 T CB -0.608 68.240 68.868 -0.032 0.000 0.928 25 T HN 0.304 nan 8.240 nan 0.000 0.474 26 F N 2.954 122.861 119.950 -0.072 0.000 2.394 26 F HA 0.581 5.108 4.527 -0.000 0.000 0.340 26 F C -0.004 175.664 175.800 -0.220 0.000 1.105 26 F CA -0.992 57.006 58.000 -0.003 0.000 1.124 26 F CB 0.762 39.775 39.000 0.022 0.000 1.145 26 F HN 0.430 nan 8.300 nan 0.000 0.505 27 F N 0.915 120.966 119.950 0.168 0.000 2.520 27 F HA 0.243 4.770 4.527 0.000 0.000 0.322 27 F C -0.208 175.641 175.800 0.083 0.000 1.103 27 F CA -1.305 56.722 58.000 0.044 0.000 0.926 27 F CB 1.523 40.466 39.000 -0.094 0.000 1.154 27 F HN 0.301 nan 8.300 nan 0.000 0.453 28 D N 2.257 122.767 120.400 0.183 0.000 2.456 28 D HA 0.518 5.158 4.640 0.000 0.000 0.219 28 D C 0.116 176.486 176.300 0.117 0.000 1.126 28 D CA 0.546 54.626 54.000 0.133 0.000 0.890 28 D CB 0.139 40.976 40.800 0.062 0.000 1.025 28 D HN 0.897 nan 8.370 nan 0.000 0.511 29 G N 2.636 111.529 108.800 0.155 0.000 2.539 29 G HA2 -0.122 3.838 3.960 0.000 0.000 0.686 29 G HA3 -0.122 3.838 3.960 0.000 0.000 0.686 29 G C -0.766 174.087 174.900 -0.079 0.000 1.258 29 G CA -1.125 44.018 45.100 0.071 0.000 0.846 29 G HN 0.561 nan 8.290 nan 0.000 0.647 30 R N 1.732 121.971 120.500 -0.435 0.000 2.296 30 R HA 0.421 4.761 4.340 0.000 0.000 0.323 30 R C -1.279 174.717 176.300 -0.507 0.000 1.067 30 R CA -0.988 54.723 56.100 -0.648 0.000 0.946 30 R CB 0.384 29.969 30.300 -1.191 0.000 0.991 30 R HN 0.529 nan 8.270 nan 0.000 0.448 31 P HA 0.135 nan 4.420 nan 0.000 0.274 31 P C -0.699 176.148 177.300 -0.755 0.000 1.246 31 P CA -0.219 62.384 63.100 -0.828 0.000 0.795 31 P CB 1.614 32.387 31.700 -1.545 0.000 1.006 32 A N 0.854 123.319 122.820 -0.592 0.000 2.013 32 A HA 0.495 4.815 4.320 0.000 0.000 0.204 32 A C 1.000 178.424 177.584 -0.266 0.000 1.262 32 A CA 1.124 52.965 52.037 -0.327 0.000 0.800 32 A CB -0.449 18.444 19.000 -0.179 0.000 0.909 32 A HN 0.580 nan 8.150 nan 0.000 0.472 33 V N -0.192 119.480 119.914 -0.404 0.000 2.588 33 V HA 0.730 4.850 4.120 0.000 0.000 0.304 33 V C -0.900 174.934 176.094 -0.433 0.000 1.042 33 V CA -0.996 61.180 62.300 -0.206 0.000 0.877 33 V CB 1.186 32.957 31.823 -0.087 0.000 0.996 33 V HN 0.157 nan 8.190 nan 0.000 0.425 34 F N 1.344 121.152 119.950 -0.237 0.000 2.557 34 F HA 0.720 5.247 4.527 0.000 0.000 0.336 34 F C 0.742 176.422 175.800 -0.200 0.000 1.058 34 F CA -0.353 57.434 58.000 -0.355 0.000 0.988 34 F CB 1.421 40.035 39.000 -0.644 0.000 1.275 34 F HN 0.656 nan 8.300 nan 0.000 0.488 35 D N -0.850 119.535 120.400 -0.025 0.000 2.192 35 D HA 0.489 5.129 4.640 0.000 0.000 0.246 35 D C 0.766 177.040 176.300 -0.042 0.000 1.042 35 D CA 0.150 54.145 54.000 -0.009 0.000 0.847 35 D CB 1.042 41.834 40.800 -0.014 0.000 1.186 35 D HN 0.817 nan 8.370 nan 0.000 0.461 36 E N -0.469 119.779 120.200 0.080 0.000 2.394 36 E HA 0.077 4.427 4.350 0.000 0.000 0.202 36 E C 1.773 178.459 176.600 0.142 0.000 1.029 36 E CA 1.950 58.460 56.400 0.184 0.000 0.855 36 E CB -0.500 29.294 29.700 0.158 0.000 0.770 36 E HN 1.181 nan 8.360 nan 0.000 0.527 37 A N -0.154 122.681 122.820 0.026 0.000 2.390 37 A HA 0.212 4.532 4.320 0.000 0.000 0.232 37 A C 1.406 178.966 177.584 -0.040 0.000 1.233 37 A CA 0.543 52.594 52.037 0.025 0.000 0.907 37 A CB 0.390 19.407 19.000 0.027 0.000 0.967 37 A HN 0.291 nan 8.150 nan 0.000 0.512 38 D N -0.549 119.736 120.400 -0.192 0.000 2.355 38 D HA 0.095 4.735 4.640 0.000 0.000 0.218 38 D C -0.301 175.853 176.300 -0.243 0.000 1.004 38 D CA 0.383 54.275 54.000 -0.179 0.000 0.880 38 D CB 0.032 40.779 40.800 -0.087 0.000 0.911 38 D HN 0.488 nan 8.370 nan 0.000 0.528 39 F N 1.535 121.489 119.950 0.007 0.000 2.412 39 F HA 0.265 4.792 4.527 -0.000 0.000 0.348 39 F C -1.635 174.133 175.800 -0.054 0.000 1.102 39 F CA -2.185 55.769 58.000 -0.077 0.000 1.196 39 F CB 0.393 39.335 39.000 -0.096 0.000 1.144 39 F HN -0.270 nan 8.300 nan 0.000 0.541 40 P HA 0.319 nan 4.420 nan 0.000 0.276 40 P C -1.164 176.043 177.300 -0.155 0.000 1.230 40 P CA -0.335 62.668 63.100 -0.163 0.000 0.776 40 P CB 1.025 32.279 31.700 -0.742 0.000 0.888 41 A N 2.513 125.293 122.820 -0.067 0.000 2.337 41 A HA 0.711 5.031 4.320 0.000 0.000 0.331 41 A C -0.976 176.632 177.584 0.039 0.000 1.137 41 A CA -0.627 51.425 52.037 0.025 0.000 0.807 41 A CB 1.202 20.242 19.000 0.066 0.000 1.250 41 A HN 0.357 nan 8.150 nan 0.000 0.468 42 V N 0.776 120.723 119.914 0.056 0.000 2.577 42 V HA 0.714 4.834 4.120 0.000 0.000 0.303 42 V C 0.049 176.351 176.094 0.346 0.000 1.042 42 V CA -0.210 62.156 62.300 0.111 0.000 0.872 42 V CB 1.525 33.263 31.823 -0.142 0.000 0.998 42 V HN 1.356 nan 8.190 nan 0.000 0.423 43 A N 4.367 127.443 122.820 0.428 0.000 2.355 43 A HA 0.920 5.240 4.320 0.000 0.000 0.317 43 A C -1.083 176.763 177.584 0.436 0.000 1.094 43 A CA -0.597 51.710 52.037 0.450 0.000 0.764 43 A CB 1.875 21.119 19.000 0.406 0.000 1.230 43 A HN 0.688 nan 8.150 nan 0.000 0.448 44 V N 3.523 123.666 119.914 0.381 0.000 2.409 44 V HA 0.677 4.797 4.120 0.000 0.000 0.291 44 V C -0.775 175.483 176.094 0.273 0.000 1.020 44 V CA -0.265 62.179 62.300 0.239 0.000 0.848 44 V CB 0.453 32.378 31.823 0.170 0.000 0.990 44 V HN 0.990 nan 8.190 nan 0.000 0.430 45 Y N 3.438 123.783 120.300 0.076 0.000 2.725 45 Y HA 0.864 5.414 4.550 0.000 0.000 0.333 45 Y C -1.657 174.250 175.900 0.011 0.000 1.242 45 Y CA -1.694 56.410 58.100 0.007 0.000 1.059 45 Y CB 1.503 39.935 38.460 -0.047 0.000 1.306 45 Y HN 0.366 nan 8.280 nan 0.000 0.454 46 L N 1.839 123.125 121.223 0.106 0.000 2.354 46 L HA 0.884 5.224 4.340 0.000 0.000 0.269 46 L C -0.549 176.385 176.870 0.106 0.000 1.005 46 L CA -0.747 54.117 54.840 0.041 0.000 0.819 46 L CB 2.592 44.576 42.059 -0.125 0.000 1.311 46 L HN 0.977 nan 8.230 nan 0.000 0.423 47 T N -2.644 112.001 114.554 0.152 0.000 2.883 47 T HA 0.603 4.953 4.350 0.000 0.000 0.301 47 T C 0.589 175.408 174.700 0.198 0.000 1.158 47 T CA -0.127 62.073 62.100 0.168 0.000 1.007 47 T CB 1.799 70.778 68.868 0.186 0.000 1.186 47 T HN 1.026 nan 8.240 nan 0.000 0.499 48 G N 0.499 109.407 108.800 0.180 0.000 2.187 48 G HA2 0.035 3.995 3.960 0.000 0.000 0.261 48 G HA3 0.035 3.995 3.960 0.000 0.000 0.261 48 G C 0.477 175.514 174.900 0.228 0.000 1.000 48 G CA 0.162 45.370 45.100 0.181 0.000 0.718 48 G HN 1.712 nan 8.290 nan 0.000 0.519 49 A N 0.266 123.264 122.820 0.296 0.000 2.522 49 A HA 0.533 4.853 4.320 0.000 0.000 0.256 49 A C 0.635 178.544 177.584 0.541 0.000 1.086 49 A CA 1.073 53.402 52.037 0.487 0.000 0.763 49 A CB 0.038 19.373 19.000 0.559 0.000 1.024 49 A HN 1.258 nan 8.150 nan 0.000 0.502 50 E N 2.179 122.609 120.200 0.383 0.000 2.356 50 E HA 0.425 4.775 4.350 0.000 0.000 0.275 50 E C -1.271 174.905 176.600 -0.707 0.000 0.904 50 E CA -0.901 55.442 56.400 -0.094 0.000 0.757 50 E CB 0.877 30.549 29.700 -0.047 0.000 1.232 50 E HN 0.530 nan 8.360 nan 0.000 0.442 51 Y N 1.779 121.199 120.300 -1.467 0.000 2.497 51 Y HA 0.139 4.689 4.550 0.000 0.000 0.334 51 Y C 0.811 176.300 175.900 -0.685 0.000 1.199 51 Y CA 1.295 58.465 58.100 -1.550 0.000 1.425 51 Y CB 1.148 38.943 38.460 -1.109 0.000 1.291 51 Y HN 0.748 nan 8.280 nan 0.000 0.562 52 T N 1.307 115.172 114.554 -1.149 0.000 3.058 52 T HA 0.597 4.947 4.350 0.000 0.000 0.278 52 T C 0.345 174.603 174.700 -0.736 0.000 0.974 52 T CA 0.078 61.763 62.100 -0.691 0.000 0.893 52 T CB -0.315 68.311 68.868 -0.403 0.000 1.138 52 T HN 1.317 nan 8.240 nan 0.000 0.529 53 G N -0.057 107.909 108.800 -1.390 0.000 2.381 53 G HA2 0.413 4.373 3.960 0.000 0.000 0.672 53 G HA3 0.413 4.373 3.960 0.000 0.000 0.672 53 G C -0.978 173.694 174.900 -0.380 0.000 1.324 53 G CA -0.287 44.410 45.100 -0.672 0.000 0.975 53 G HN 0.639 nan 8.290 nan 0.000 0.593 54 E N -0.982 119.181 120.200 -0.061 0.000 2.216 54 E HA 0.785 5.135 4.350 0.000 0.000 0.279 54 E C 0.550 177.142 176.600 -0.013 0.000 0.997 54 E CA 0.612 57.025 56.400 0.021 0.000 0.817 54 E CB 1.181 30.935 29.700 0.091 0.000 1.096 54 E HN 2.093 nan 8.360 nan 0.000 0.393 55 E N 0.725 120.924 120.200 -0.003 0.000 2.411 55 E HA 0.521 4.871 4.350 0.000 0.000 0.204 55 E C 1.520 178.126 176.600 0.010 0.000 1.059 55 E CA 0.807 57.204 56.400 -0.005 0.000 1.112 55 E CB -0.907 28.789 29.700 -0.007 0.000 1.168 55 E HN 2.363 nan 8.360 nan 0.000 0.445 56 L N -2.587 118.647 121.223 0.018 0.000 4.988 56 L HA -0.308 4.032 4.340 0.000 0.000 0.439 56 L C 1.436 178.321 176.870 0.024 0.000 1.080 56 L CA 3.307 58.159 54.840 0.020 0.000 1.018 56 L CB -2.782 39.285 42.059 0.013 0.000 1.945 56 L HN 0.982 nan 8.230 nan 0.000 0.782 57 D N -4.151 116.266 120.400 0.029 0.000 2.348 57 D HA 0.789 5.429 4.640 0.000 0.000 0.283 57 D C 1.150 177.476 176.300 0.044 0.000 1.096 57 D CA 2.205 56.224 54.000 0.032 0.000 0.863 57 D CB 0.290 41.105 40.800 0.026 0.000 1.465 57 D HN 2.792 nan 8.370 nan 0.000 0.515 58 S N -0.349 115.383 115.700 0.054 0.000 2.669 58 S HA 0.512 4.982 4.470 0.000 0.000 0.266 58 S C -1.984 172.679 174.600 0.105 0.000 1.149 58 S CA -0.443 57.805 58.200 0.080 0.000 0.842 58 S CB 0.734 63.979 63.200 0.075 0.000 1.160 58 S HN 0.070 nan 8.310 nan 0.000 0.487 59 D N 2.871 123.376 120.400 0.174 0.000 2.280 59 D HA 0.455 5.095 4.640 0.000 0.000 0.243 59 D C 0.033 176.443 176.300 0.183 0.000 1.129 59 D CA 0.263 54.420 54.000 0.263 0.000 0.848 59 D CB 1.371 42.507 40.800 0.560 0.000 1.107 59 D HN 0.632 nan 8.370 nan 0.000 0.471 60 T N -0.398 114.114 114.554 -0.069 0.000 2.845 60 T HA 0.501 4.851 4.350 0.000 0.000 0.288 60 T C -0.407 174.151 174.700 -0.238 0.000 0.980 60 T CA -0.688 61.346 62.100 -0.110 0.000 1.071 60 T CB 1.093 69.859 68.868 -0.169 0.000 0.941 60 T HN 0.273 nan 8.240 nan 0.000 0.487 61 W N 0.727 121.727 121.300 -0.499 0.000 2.967 61 W HA 0.655 5.315 4.660 -0.000 0.000 0.342 61 W C -0.189 176.018 176.519 -0.520 0.000 1.162 61 W CA -0.852 56.158 57.345 -0.558 0.000 1.085 61 W CB 1.972 30.973 29.460 -0.765 0.000 1.460 61 W HN 0.835 nan 8.180 nan 0.000 0.584 62 Q N 1.178 120.992 119.800 0.023 0.000 2.284 62 Q HA 0.713 5.053 4.340 0.000 0.000 0.269 62 Q C -1.428 174.780 176.000 0.348 0.000 1.026 62 Q CA -0.514 55.386 55.803 0.162 0.000 0.831 62 Q CB 2.125 30.898 28.738 0.058 0.000 1.322 62 Q HN 0.583 nan 8.270 nan 0.000 0.419 63 A N 2.858 125.932 122.820 0.422 0.000 2.593 63 A HA 0.601 4.921 4.320 0.000 0.000 0.290 63 A C -1.707 176.001 177.584 0.206 0.000 1.126 63 A CA -0.690 51.542 52.037 0.326 0.000 0.695 63 A CB 2.013 21.216 19.000 0.338 0.000 1.290 63 A HN 0.751 nan 8.150 nan 0.000 0.414 64 E N 0.455 120.758 120.200 0.170 0.000 2.109 64 E HA 0.474 4.824 4.350 0.000 0.000 0.278 64 E C -1.483 175.189 176.600 0.120 0.000 0.954 64 E CA -0.588 55.877 56.400 0.108 0.000 0.779 64 E CB 1.025 30.797 29.700 0.119 0.000 1.093 64 E HN 0.540 nan 8.360 nan 0.000 0.401 65 L N 6.445 127.686 121.223 0.030 0.000 2.260 65 L HA 0.274 4.614 4.340 0.000 0.000 0.289 65 L C -1.145 175.675 176.870 -0.084 0.000 1.057 65 L CA -0.142 54.709 54.840 0.017 0.000 0.811 65 L CB 0.535 42.605 42.059 0.019 0.000 1.184 65 L HN 0.609 nan 8.230 nan 0.000 0.429 66 H N 6.203 125.056 119.070 -0.362 0.000 2.457 66 H HA 0.499 5.055 4.556 0.000 0.000 0.335 66 H C -0.871 174.230 175.328 -0.378 0.000 1.115 66 H CA -0.707 55.031 56.048 -0.517 0.000 1.219 66 H CB 2.026 31.057 29.762 -1.218 0.000 1.471 66 H HN 0.504 nan 8.280 nan 0.000 0.491 67 I N 2.521 123.041 120.570 -0.083 0.000 2.493 67 I HA 0.123 4.293 4.170 0.000 0.000 0.279 67 I C -0.308 175.797 176.117 -0.019 0.000 1.045 67 I CA -0.086 61.220 61.300 0.010 0.000 1.106 67 I CB 1.806 39.833 38.000 0.045 0.000 1.216 67 I HN 0.485 nan 8.210 nan 0.000 0.459 68 E N 4.863 125.106 120.200 0.071 0.000 2.171 68 E HA 0.541 4.891 4.350 0.000 0.000 0.271 68 E C -1.387 175.146 176.600 -0.111 0.000 0.916 68 E CA -0.700 55.647 56.400 -0.089 0.000 0.774 68 E CB 2.870 32.551 29.700 -0.032 0.000 1.128 68 E HN 0.352 nan 8.360 nan 0.000 0.403 69 V N 5.753 125.468 119.914 -0.332 0.000 2.398 69 V HA 0.504 4.624 4.120 0.000 0.000 0.286 69 V C -1.444 174.362 176.094 -0.481 0.000 1.026 69 V CA -0.331 61.779 62.300 -0.317 0.000 0.868 69 V CB 0.449 32.048 31.823 -0.374 0.000 0.982 69 V HN 0.516 nan 8.190 nan 0.000 0.443 70 F N 6.587 126.358 119.950 -0.297 0.000 2.469 70 F HA 0.760 5.287 4.527 0.000 0.000 0.332 70 F C 0.043 175.701 175.800 -0.237 0.000 1.103 70 F CA -0.641 57.197 58.000 -0.269 0.000 0.979 70 F CB 1.752 40.496 39.000 -0.427 0.000 1.137 70 F HN 0.301 nan 8.300 nan 0.000 0.463 71 L N 2.679 123.795 121.223 -0.179 0.000 2.359 71 L HA 0.580 4.920 4.340 0.000 0.000 0.256 71 L C -2.606 173.901 176.870 -0.605 0.000 1.026 71 L CA -2.504 52.111 54.840 -0.375 0.000 0.828 71 L CB 2.666 44.602 42.059 -0.205 0.000 1.406 71 L HN 0.293 nan 8.230 nan 0.000 0.413 72 P HA -0.044 nan 4.420 nan 0.000 0.267 72 P C 0.052 177.191 177.300 -0.269 0.000 1.201 72 P CA 0.235 63.023 63.100 -0.520 0.000 0.775 72 P CB 0.648 32.160 31.700 -0.314 0.000 0.854 73 A N 2.631 125.325 122.820 -0.209 0.000 1.917 73 A HA -0.272 4.048 4.320 0.000 0.000 0.219 73 A C 2.358 179.870 177.584 -0.119 0.000 1.182 73 A CA 2.591 54.533 52.037 -0.158 0.000 0.633 73 A CB -1.955 16.947 19.000 -0.165 0.000 0.819 73 A HN 0.588 nan 8.150 nan 0.000 0.448 74 Q N -0.308 119.430 119.800 -0.103 0.000 2.436 74 Q HA 0.334 4.674 4.340 0.000 0.000 0.209 74 Q C 1.222 177.186 176.000 -0.061 0.000 0.965 74 Q CA 0.928 56.686 55.803 -0.074 0.000 0.910 74 Q CB -1.848 26.855 28.738 -0.059 0.000 0.980 74 Q HN 1.427 nan 8.270 nan 0.000 0.491 75 V N -0.417 119.457 119.914 -0.066 0.000 2.788 75 V HA 0.326 4.446 4.120 0.000 0.000 0.307 75 V C -2.126 173.951 176.094 -0.029 0.000 1.069 75 V CA -1.792 60.484 62.300 -0.040 0.000 1.173 75 V CB 0.423 32.224 31.823 -0.037 0.000 0.925 75 V HN 0.412 nan 8.190 nan 0.000 0.492 76 P HA 0.223 nan 4.420 nan 0.000 0.271 76 P C 0.664 177.963 177.300 -0.002 0.000 1.218 76 P CA 0.243 63.334 63.100 -0.016 0.000 0.780 76 P CB 1.316 33.014 31.700 -0.004 0.000 0.901 77 A N 2.684 125.484 122.820 -0.033 0.000 2.076 77 A HA -0.159 4.161 4.320 0.000 0.000 0.220 77 A C 2.291 179.922 177.584 0.078 0.000 1.160 77 A CA 1.831 53.855 52.037 -0.022 0.000 0.653 77 A CB -1.334 17.536 19.000 -0.217 0.000 0.801 77 A HN 0.578 nan 8.150 nan 0.000 0.455 78 S N -0.887 114.846 115.700 0.054 0.000 2.402 78 S HA -0.151 4.319 4.470 0.000 0.000 0.229 78 S C 1.860 176.535 174.600 0.124 0.000 1.021 78 S CA 1.280 59.532 58.200 0.087 0.000 0.974 78 S CB -0.185 63.047 63.200 0.054 0.000 0.800 78 S HN 0.765 nan 8.310 nan 0.000 0.484 79 E N 0.792 121.058 120.200 0.110 0.000 2.110 79 E HA -0.102 4.248 4.350 0.000 0.000 0.193 79 E C 1.882 178.599 176.600 0.196 0.000 0.988 79 E CA 0.783 57.267 56.400 0.140 0.000 0.804 79 E CB -0.087 29.673 29.700 0.101 0.000 0.745 79 E HN 0.428 nan 8.360 nan 0.000 0.458 80 L N 0.870 122.200 121.223 0.178 0.000 2.005 80 L HA -0.208 4.132 4.340 0.000 0.000 0.207 80 L C 2.173 179.221 176.870 0.296 0.000 1.072 80 L CA 1.168 56.127 54.840 0.198 0.000 0.744 80 L CB -0.404 41.767 42.059 0.185 0.000 0.895 80 L HN 0.075 nan 8.230 nan 0.000 0.433 81 D N 0.359 120.957 120.400 0.330 0.000 2.123 81 D HA -0.194 4.446 4.640 0.000 0.000 0.196 81 D C 2.220 178.680 176.300 0.266 0.000 0.992 81 D CA 1.596 55.795 54.000 0.332 0.000 0.833 81 D CB -0.156 40.804 40.800 0.267 0.000 0.954 81 D HN 0.335 nan 8.370 nan 0.000 0.455 82 A N 0.685 123.641 122.820 0.226 0.000 1.933 82 A HA -0.143 4.177 4.320 0.000 0.000 0.218 82 A C 1.277 178.982 177.584 0.202 0.000 1.175 82 A CA 0.580 52.725 52.037 0.180 0.000 0.628 82 A CB -0.633 18.454 19.000 0.145 0.000 0.814 82 A HN 0.331 nan 8.150 nan 0.000 0.444 86 S N -0.199 115.540 115.700 0.066 0.000 2.483 86 S HA 0.232 4.702 4.470 0.000 0.000 0.221 86 S C 1.660 176.221 174.600 -0.066 0.000 1.030 86 S CA 0.360 58.563 58.200 0.004 0.000 0.925 86 S CB 0.153 63.331 63.200 -0.037 0.000 0.795 86 S HN 0.228 nan 8.310 nan 0.000 0.511 87 R N -0.373 120.026 120.500 -0.169 0.000 2.419 87 R HA 0.444 4.784 4.340 0.000 0.000 0.235 87 R C 0.918 177.096 176.300 -0.202 0.000 0.899 87 R CA 0.036 55.973 56.100 -0.271 0.000 1.048 87 R CB 0.292 30.337 30.300 -0.425 0.000 1.182 87 R HN 0.338 nan 8.270 nan 0.000 0.544 88 I N -0.898 119.635 120.570 -0.061 0.000 3.366 88 I HA 0.018 4.188 4.170 0.000 0.000 0.267 88 I C 1.712 177.814 176.117 -0.025 0.000 1.149 88 I CA 0.754 62.037 61.300 -0.029 0.000 1.436 88 I CB -1.066 36.928 38.000 -0.009 0.000 1.379 88 I HN 0.018 nan 8.210 nan 0.000 0.460 89 Y N 1.968 122.294 120.300 0.044 0.000 2.165 89 Y HA -0.157 4.393 4.550 0.000 0.000 0.286 89 Y C -0.096 175.812 175.900 0.013 0.000 1.155 89 Y CA 1.641 59.773 58.100 0.054 0.000 1.164 89 Y CB -1.741 36.749 38.460 0.051 0.000 0.978 89 Y HN 0.184 nan 8.280 nan 0.000 0.513 90 P HA -0.139 nan 4.420 nan 0.000 0.219 90 P C 0.305 177.632 177.300 0.045 0.000 1.146 90 P CA 1.128 64.273 63.100 0.076 0.000 0.808 90 P CB 0.006 31.742 31.700 0.060 0.000 0.779 94 D N 0.673 121.079 120.400 0.011 0.000 2.419 94 D HA 0.620 5.260 4.640 0.000 0.000 0.219 94 D C -1.225 175.070 176.300 -0.007 0.000 1.349 94 D CA -0.156 53.843 54.000 -0.001 0.000 0.964 94 D CB 0.234 41.041 40.800 0.010 0.000 1.463 94 D HN 0.515 nan 8.370 nan 0.000 0.573 95 I N 3.040 123.594 120.570 -0.027 0.000 2.563 95 I HA 0.283 4.453 4.170 0.000 0.000 0.276 95 I C -1.493 174.607 176.117 -0.029 0.000 1.074 95 I CA -2.106 59.176 61.300 -0.029 0.000 1.124 95 I CB 2.376 40.348 38.000 -0.047 0.000 1.225 95 I HN 0.305 nan 8.210 nan 0.000 0.482 96 P HA -0.255 nan 4.420 nan 0.000 0.215 96 P C 1.494 178.783 177.300 -0.019 0.000 1.157 96 P CA 1.655 64.746 63.100 -0.016 0.000 0.874 96 P CB 0.400 32.094 31.700 -0.009 0.000 0.790 97 A N -0.270 122.537 122.820 -0.021 0.000 1.917 97 A HA -0.206 4.114 4.320 0.000 0.000 0.219 97 A C 2.316 179.882 177.584 -0.030 0.000 1.182 97 A CA 1.992 54.015 52.037 -0.024 0.000 0.633 97 A CB -1.612 17.372 19.000 -0.027 0.000 0.819 97 A HN 0.225 nan 8.150 nan 0.000 0.448 98 L N -0.441 120.758 121.223 -0.040 0.000 2.023 98 L HA 0.030 4.370 4.340 0.000 0.000 0.205 98 L C 2.885 179.730 176.870 -0.041 0.000 1.073 98 L CA 2.617 57.425 54.840 -0.053 0.000 0.745 98 L CB -1.020 40.994 42.059 -0.076 0.000 0.900 98 L HN 0.426 nan 8.230 nan 0.000 0.435 99 S N -0.793 114.884 115.700 -0.038 0.000 2.407 99 S HA -0.290 4.180 4.470 0.000 0.000 0.235 99 S C 1.798 176.394 174.600 -0.007 0.000 1.036 99 S CA 2.021 60.207 58.200 -0.024 0.000 1.013 99 S CB -0.847 62.340 63.200 -0.021 0.000 0.820 99 S HN 0.597 nan 8.310 nan 0.000 0.476 100 D N 0.619 121.014 120.400 -0.008 0.000 2.224 100 D HA 0.019 4.659 4.640 0.000 0.000 0.205 100 D C 1.708 178.014 176.300 0.010 0.000 0.965 100 D CA 0.610 54.610 54.000 0.002 0.000 0.852 100 D CB -0.045 40.754 40.800 -0.002 0.000 0.947 100 D HN 0.527 nan 8.370 nan 0.000 0.494 101 L N 0.689 121.914 121.223 0.003 0.000 2.446 101 L HA 0.166 4.506 4.340 0.000 0.000 0.219 101 L C 1.370 178.270 176.870 0.051 0.000 1.116 101 L CA 0.166 55.014 54.840 0.014 0.000 0.844 101 L CB -0.012 42.036 42.059 -0.018 0.000 0.970 101 L HN 0.020 nan 8.230 nan 0.000 0.457 102 I N -4.325 116.274 120.570 0.048 0.000 2.982 102 I HA 0.326 4.496 4.170 0.000 0.000 0.312 102 I C 0.989 177.163 176.117 0.095 0.000 1.041 102 I CA -0.537 60.827 61.300 0.107 0.000 1.053 102 I CB 1.843 39.888 38.000 0.075 0.000 1.248 102 I HN -0.116 nan 8.210 nan 0.000 0.471 103 T N -1.227 113.399 114.554 0.120 0.000 3.023 103 T HA 0.344 4.694 4.350 0.000 0.000 0.253 103 T C 0.497 175.236 174.700 0.064 0.000 1.038 103 T CA 0.367 62.514 62.100 0.079 0.000 0.962 103 T CB -0.509 68.403 68.868 0.073 0.000 1.018 103 T HN 1.052 nan 8.240 nan 0.000 0.521 107 A N 4.040 127.014 122.820 0.256 0.000 2.531 107 A HA 0.587 4.907 4.320 0.000 0.000 0.236 107 A C 1.128 178.683 177.584 -0.048 0.000 1.062 107 A CA 1.161 53.208 52.037 0.016 0.000 0.760 107 A CB 0.850 19.839 19.000 -0.018 0.000 0.995 107 A HN 1.661 nan 8.150 nan 0.000 0.501 108 S N 1.095 116.700 115.700 -0.158 0.000 3.200 108 S HA 0.575 5.045 4.470 0.000 0.000 0.209 108 S C 0.789 175.330 174.600 -0.098 0.000 0.869 108 S CA 0.831 58.972 58.200 -0.097 0.000 0.820 108 S CB -0.049 63.092 63.200 -0.099 0.000 0.834 108 S HN 1.601 nan 8.310 nan 0.000 0.622 109 G N -0.616 108.102 108.800 -0.137 0.000 2.766 109 G HA2 0.602 4.562 3.960 0.000 0.000 0.288 109 G HA3 0.602 4.562 3.960 0.000 0.000 0.288 109 G C -2.268 172.603 174.900 -0.049 0.000 1.408 109 G CA -0.502 44.554 45.100 -0.074 0.000 0.852 109 G HN 0.380 nan 8.290 nan 0.000 0.487 110 Y N 1.048 121.247 120.300 -0.169 0.000 2.359 110 Y HA 0.381 4.931 4.550 0.000 0.000 0.336 110 Y C -1.214 174.521 175.900 -0.276 0.000 1.098 110 Y CA -0.833 57.128 58.100 -0.231 0.000 1.272 110 Y CB 1.275 39.625 38.460 -0.184 0.000 1.112 110 Y HN 0.403 nan 8.280 nan 0.000 0.481 111 D N 4.516 124.669 120.400 -0.411 0.000 2.185 111 D HA 0.200 4.840 4.640 0.000 0.000 0.247 111 D C -1.130 174.878 176.300 -0.486 0.000 1.027 111 D CA -0.253 53.565 54.000 -0.303 0.000 0.861 111 D CB 1.688 42.416 40.800 -0.119 0.000 1.202 111 D HN 0.457 nan 8.370 nan 0.000 0.453 112 Y N 1.206 121.458 120.300 -0.080 0.000 2.341 112 Y HA 0.341 4.891 4.550 0.000 0.000 0.340 112 Y C 0.914 176.788 175.900 -0.044 0.000 0.997 112 Y CA -0.359 57.694 58.100 -0.077 0.000 1.149 112 Y CB 1.129 39.578 38.460 -0.018 0.000 1.171 112 Y HN -0.014 nan 8.280 nan 0.000 0.494 113 R N 2.175 122.725 120.500 0.083 0.000 2.919 113 R HA 0.739 5.079 4.340 0.000 0.000 0.260 113 R C -0.861 175.486 176.300 0.078 0.000 1.067 113 R CA -1.246 54.915 56.100 0.103 0.000 1.003 113 R CB 2.519 32.913 30.300 0.157 0.000 1.192 113 R HN 0.605 nan 8.270 nan 0.000 0.488 114 R N -0.023 120.430 120.500 -0.078 0.000 2.855 114 R HA 0.179 4.519 4.340 0.000 0.000 0.266 114 R C -1.428 174.298 176.300 -0.956 0.000 1.034 114 R CA -0.723 55.119 56.100 -0.431 0.000 0.944 114 R CB 1.610 31.748 30.300 -0.270 0.000 1.219 114 R HN 0.562 nan 8.270 nan 0.000 0.474 115 D N 1.061 120.599 120.400 -1.436 0.000 2.483 115 D HA 0.153 4.793 4.640 0.000 0.000 0.220 115 D C 0.660 176.641 176.300 -0.531 0.000 1.173 115 D CA 0.493 53.692 54.000 -1.334 0.000 0.964 115 D CB 0.902 40.687 40.800 -1.691 0.000 1.046 115 D HN 0.629 nan 8.370 nan 0.000 0.517 116 D N 2.250 122.470 120.400 -0.301 0.000 2.221 116 D HA -0.180 4.460 4.640 0.000 0.000 0.204 116 D C 1.482 177.714 176.300 -0.113 0.000 0.982 116 D CA 1.931 55.835 54.000 -0.160 0.000 0.857 116 D CB -0.686 40.065 40.800 -0.080 0.000 0.934 116 D HN 0.624 nan 8.370 nan 0.000 0.475 117 D N -0.466 119.881 120.400 -0.089 0.000 2.113 117 D HA 0.412 5.052 4.640 0.000 0.000 0.206 117 D C 2.317 178.585 176.300 -0.053 0.000 0.979 117 D CA 2.045 56.020 54.000 -0.041 0.000 0.862 117 D CB -0.573 40.234 40.800 0.012 0.000 1.013 117 D HN 0.760 nan 8.370 nan 0.000 0.455 118 A N -1.496 121.288 122.820 -0.060 0.000 2.252 118 A HA 0.526 4.846 4.320 0.000 0.000 0.213 118 A C 2.233 179.756 177.584 -0.101 0.000 1.188 118 A CA 1.345 53.353 52.037 -0.047 0.000 0.863 118 A CB -0.149 18.864 19.000 0.021 0.000 0.893 118 A HN 1.651 nan 8.150 nan 0.000 0.495 119 G N -2.096 106.577 108.800 -0.210 0.000 2.305 119 G HA2 -0.113 3.847 3.960 0.000 0.000 0.287 119 G HA3 -0.113 3.847 3.960 0.000 0.000 0.287 119 G C 0.799 175.579 174.900 -0.200 0.000 1.036 119 G CA 0.734 45.688 45.100 -0.244 0.000 0.887 119 G HN 1.494 nan 8.290 nan 0.000 0.505 120 L N -1.203 119.907 121.223 -0.188 0.000 2.477 120 L HA 0.672 5.012 4.340 0.000 0.000 0.220 120 L C 1.453 178.317 176.870 -0.009 0.000 1.106 120 L CA 1.468 56.302 54.840 -0.011 0.000 0.851 120 L CB -0.795 41.383 42.059 0.197 0.000 0.994 120 L HN 1.104 nan 8.230 nan 0.000 0.462 121 W N -3.257 117.956 121.300 -0.145 0.000 3.018 121 W HA 0.722 5.382 4.660 -0.000 0.000 0.352 121 W C -0.856 175.557 176.519 -0.175 0.000 1.230 121 W CA -0.438 56.737 57.345 -0.283 0.000 1.162 121 W CB 0.997 30.289 29.460 -0.280 0.000 1.483 121 W HN -0.051 nan 8.180 nan 0.000 0.584 122 S N 0.901 116.747 115.700 0.243 0.000 2.546 122 S HA 0.749 5.219 4.470 0.000 0.000 0.274 122 S C -0.977 173.742 174.600 0.200 0.000 1.121 122 S CA -0.124 58.164 58.200 0.146 0.000 0.887 122 S CB 1.597 64.786 63.200 -0.019 0.000 1.094 122 S HN 0.924 nan 8.310 nan 0.000 0.474 123 S N 1.886 117.651 115.700 0.109 0.000 2.596 123 S HA 0.879 5.349 4.470 0.000 0.000 0.270 123 S C -1.177 173.292 174.600 -0.218 0.000 1.155 123 S CA -0.625 57.454 58.200 -0.201 0.000 0.827 123 S CB 1.306 64.128 63.200 -0.630 0.000 1.130 123 S HN 1.436 nan 8.310 nan 0.000 0.467 124 A N 0.989 123.564 122.820 -0.408 0.000 2.335 124 A HA 0.700 5.020 4.320 0.000 0.000 0.304 124 A C -1.339 175.861 177.584 -0.641 0.000 1.118 124 A CA -0.452 51.211 52.037 -0.623 0.000 0.757 124 A CB 1.072 19.729 19.000 -0.572 0.000 1.188 124 A HN 0.791 nan 8.150 nan 0.000 0.460 125 D N 2.666 122.684 120.400 -0.636 0.000 2.427 125 D HA 0.433 5.073 4.640 0.000 0.000 0.226 125 D C -1.003 175.018 176.300 -0.465 0.000 1.076 125 D CA -0.127 53.632 54.000 -0.401 0.000 0.849 125 D CB 1.014 41.716 40.800 -0.165 0.000 1.052 125 D HN 0.342 nan 8.370 nan 0.000 0.515 126 L N 4.250 125.249 121.223 -0.373 0.000 2.276 126 L HA 0.591 4.931 4.340 0.000 0.000 0.286 126 L C -0.275 176.410 176.870 -0.308 0.000 1.061 126 L CA 0.029 54.690 54.840 -0.299 0.000 0.807 126 L CB 1.226 43.154 42.059 -0.217 0.000 1.177 126 L HN 0.497 nan 8.230 nan 0.000 0.429 127 T N 1.302 115.617 114.554 -0.397 0.000 2.900 127 T HA 0.670 5.020 4.350 0.000 0.000 0.295 127 T C -0.910 173.534 174.700 -0.426 0.000 1.044 127 T CA -0.583 61.266 62.100 -0.419 0.000 0.995 127 T CB 1.147 69.707 68.868 -0.513 0.000 1.072 127 T HN 0.367 nan 8.240 nan 0.000 0.473 128 Y N 0.273 120.488 120.300 -0.143 0.000 2.512 128 Y HA 0.608 5.158 4.550 0.000 0.000 0.348 128 Y C -0.258 175.613 175.900 -0.049 0.000 0.990 128 Y CA -1.306 56.757 58.100 -0.062 0.000 1.033 128 Y CB 2.171 40.613 38.460 -0.031 0.000 1.259 128 Y HN 0.579 nan 8.280 nan 0.000 0.461 129 V N 5.062 125.063 119.914 0.146 0.000 2.432 129 V HA 0.435 4.555 4.120 0.000 0.000 0.275 129 V C -0.063 176.113 176.094 0.137 0.000 1.043 129 V CA -0.489 61.878 62.300 0.112 0.000 0.925 129 V CB 0.569 32.440 31.823 0.080 0.000 0.985 129 V HN 0.611 nan 8.190 nan 0.000 0.466 130 I N 2.569 123.233 120.570 0.156 0.000 2.740 130 I HA 0.922 5.092 4.170 0.000 0.000 0.303 130 I C -0.080 176.210 176.117 0.289 0.000 1.044 130 I CA -0.493 60.915 61.300 0.180 0.000 1.064 130 I CB 2.673 40.749 38.000 0.128 0.000 1.249 130 I HN 0.594 nan 8.210 nan 0.000 0.433 131 T N 1.385 116.106 114.554 0.277 0.000 2.887 131 T HA 0.815 5.165 4.350 0.000 0.000 0.288 131 T C -0.873 174.052 174.700 0.376 0.000 1.021 131 T CA -0.650 61.598 62.100 0.248 0.000 1.000 131 T CB 1.548 70.477 68.868 0.102 0.000 1.034 131 T HN 0.948 nan 8.240 nan 0.000 0.467 132 Y N -3.070 117.305 120.300 0.125 0.000 2.702 132 Y HA 0.767 5.317 4.550 0.000 0.000 0.336 132 Y C -0.332 175.659 175.900 0.152 0.000 1.203 132 Y CA -1.171 56.996 58.100 0.112 0.000 1.072 132 Y CB -0.001 38.517 38.460 0.098 0.000 1.327 132 Y HN 0.885 nan 8.280 nan 0.000 0.456 133 E N 0.000 120.305 120.200 0.174 0.000 2.725 133 E HA 0.000 4.350 4.350 0.000 0.000 0.291 133 E CA 0.000 56.472 56.400 0.120 0.000 0.976 133 E CB 0.000 29.762 29.700 0.104 0.000 0.812 133 E HN 0.000 nan 8.360 nan 0.000 0.440