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 1gmw_1_D DATA FIRST_RESID 2 DATA SEQUENCE LYLTQRLEIP AAATASVTLP IDVRVKSRVK VTLNDGRDAG LLLPRGLLLR DATA SEQUENCE GGDVLSNEEG TDFVQVIAAD EEVSVVRCDD PFXLAKACYA LGNRHVPLQI DATA SEQUENCE XPGELRYHHD HVLDDXLRQF GLTVTFGQLP FEPEAGA 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.570 176.870 -0.499 0.000 1.165 2 L CA 0.000 54.679 54.840 -0.268 0.000 0.813 2 L CB 0.000 41.953 42.059 -0.176 0.000 0.961 3 Y N 5.304 125.580 120.300 -0.039 0.000 2.326 3 Y HA 0.642 5.192 4.550 0.001 0.000 0.331 3 Y C -0.364 175.512 175.900 -0.041 0.000 0.962 3 Y CA -0.660 57.420 58.100 -0.033 0.000 1.167 3 Y CB 1.907 40.351 38.460 -0.027 0.000 1.148 3 Y HN 0.439 nan 8.280 nan 0.000 0.463 4 L N 4.003 125.268 121.223 0.071 0.000 2.268 4 L HA 0.280 4.621 4.340 0.001 0.000 0.289 4 L C 0.886 177.792 176.870 0.060 0.000 1.064 4 L CA -0.198 54.663 54.840 0.035 0.000 0.824 4 L CB 0.765 42.829 42.059 0.009 0.000 1.202 4 L HN 0.789 nan 8.230 nan 0.000 0.433 5 T N -1.020 113.562 114.554 0.046 0.000 3.040 5 T HA 0.154 4.504 4.350 0.001 0.000 0.250 5 T C 0.338 175.055 174.700 0.028 0.000 1.058 5 T CA -0.180 61.944 62.100 0.039 0.000 0.988 5 T CB 0.198 69.083 68.868 0.028 0.000 0.993 5 T HN 0.668 nan 8.240 nan 0.000 0.519 6 Q N -0.244 119.573 119.800 0.029 0.000 2.522 6 Q HA 0.488 4.828 4.340 0.001 0.000 0.285 6 Q C -1.478 174.549 176.000 0.044 0.000 0.982 6 Q CA -1.303 54.520 55.803 0.033 0.000 0.805 6 Q CB 1.727 30.485 28.738 0.033 0.000 1.457 6 Q HN 0.183 nan 8.270 nan 0.000 0.394 7 R N 1.899 122.424 120.500 0.043 0.000 2.393 7 R HA 0.520 4.860 4.340 0.001 0.000 0.310 7 R C -1.093 175.239 176.300 0.055 0.000 0.968 7 R CA -0.528 55.601 56.100 0.049 0.000 0.867 7 R CB 0.968 31.288 30.300 0.034 0.000 1.124 7 R HN 0.731 nan 8.270 nan 0.000 0.450 8 L N 3.709 124.976 121.223 0.073 0.000 2.349 8 L HA 0.170 4.510 4.340 0.001 0.000 0.275 8 L C 1.226 178.117 176.870 0.035 0.000 1.115 8 L CA 0.138 55.018 54.840 0.067 0.000 0.820 8 L CB 1.377 43.493 42.059 0.095 0.000 1.135 8 L HN 0.784 nan 8.230 nan 0.000 0.445 9 E N 3.574 123.790 120.200 0.026 0.000 2.465 9 E HA 0.161 4.512 4.350 0.001 0.000 0.191 9 E C -0.147 176.455 176.600 0.004 0.000 1.053 9 E CA 0.086 56.493 56.400 0.013 0.000 0.869 9 E CB 0.368 30.075 29.700 0.012 0.000 0.977 9 E HN 0.523 nan 8.360 nan 0.000 0.483 10 I N 2.078 122.650 120.570 0.003 0.000 2.641 10 I HA 0.271 4.442 4.170 0.001 0.000 0.275 10 I C -2.370 173.720 176.117 -0.045 0.000 1.129 10 I CA -2.045 59.245 61.300 -0.017 0.000 1.094 10 I CB 1.400 39.394 38.000 -0.011 0.000 1.232 10 I HN -0.125 nan 8.210 nan 0.000 0.503 11 P HA 0.028 nan 4.420 nan 0.000 0.266 11 P C -0.135 177.059 177.300 -0.178 0.000 1.180 11 P CA 0.374 63.422 63.100 -0.087 0.000 0.765 11 P CB 0.783 32.445 31.700 -0.064 0.000 0.806 12 A N 1.834 124.481 122.820 -0.288 0.000 2.726 12 A HA 0.794 5.115 4.320 0.001 0.000 0.248 12 A C -0.821 176.537 177.584 -0.377 0.000 1.249 12 A CA -0.200 51.524 52.037 -0.522 0.000 0.846 12 A CB 0.616 18.807 19.000 -1.349 0.000 1.391 12 A HN 0.438 nan 8.150 nan 0.000 0.497 13 A N 0.285 122.851 122.820 -0.423 0.000 2.798 13 A HA 0.595 4.916 4.320 0.001 0.000 0.316 13 A C 0.563 178.109 177.584 -0.064 0.000 1.506 13 A CA 0.280 52.211 52.037 -0.176 0.000 1.162 13 A CB -1.276 17.659 19.000 -0.108 0.000 1.138 13 A HN 1.992 nan 8.150 nan 0.000 0.532 14 A N 2.600 125.408 122.820 -0.020 0.000 2.546 14 A HA 0.397 4.717 4.320 0.001 0.000 0.243 14 A C 1.283 178.915 177.584 0.080 0.000 1.063 14 A CA 0.739 52.824 52.037 0.079 0.000 0.757 14 A CB -0.056 18.975 19.000 0.052 0.000 0.991 14 A HN 0.752 nan 8.150 nan 0.000 0.503 15 T N 1.716 116.338 114.554 0.114 0.000 2.837 15 T HA 0.388 4.738 4.350 0.001 0.000 0.248 15 T C 1.080 175.808 174.700 0.047 0.000 1.033 15 T CA 1.239 63.384 62.100 0.076 0.000 1.150 15 T CB -0.082 68.834 68.868 0.079 0.000 0.865 15 T HN 1.065 nan 8.240 nan 0.000 0.425 16 A N 1.135 123.981 122.820 0.045 0.000 2.470 16 A HA 0.857 5.177 4.320 0.001 0.000 0.271 16 A C -0.475 177.126 177.584 0.028 0.000 1.269 16 A CA -0.494 51.559 52.037 0.026 0.000 0.828 16 A CB 1.202 20.210 19.000 0.014 0.000 1.374 16 A HN 0.452 nan 8.150 nan 0.000 0.454 17 S N -2.071 113.639 115.700 0.017 0.000 2.671 17 S HA 0.741 5.211 4.470 0.001 0.000 0.277 17 S C -1.504 173.102 174.600 0.010 0.000 1.165 17 S CA -0.342 57.868 58.200 0.017 0.000 0.822 17 S CB 1.166 64.375 63.200 0.016 0.000 1.150 17 S HN 2.035 nan 8.310 nan 0.000 0.479 18 V N 1.055 120.976 119.914 0.011 0.000 2.668 18 V HA 0.657 4.777 4.120 0.001 0.000 0.304 18 V C -1.187 174.914 176.094 0.012 0.000 1.071 18 V CA -0.115 62.190 62.300 0.009 0.000 0.894 18 V CB 1.940 33.766 31.823 0.006 0.000 1.008 18 V HN 1.115 nan 8.190 nan 0.000 0.425 19 T N 8.647 123.208 114.554 0.012 0.000 2.733 19 T HA 0.661 5.011 4.350 0.001 0.000 0.294 19 T C -0.444 174.269 174.700 0.021 0.000 0.956 19 T CA -0.090 62.020 62.100 0.016 0.000 0.987 19 T CB 0.349 69.226 68.868 0.014 0.000 0.920 19 T HN 0.533 nan 8.240 nan 0.000 0.470 20 L N 5.597 126.836 121.223 0.026 0.000 2.388 20 L HA 0.597 4.938 4.340 0.001 0.000 0.264 20 L C -2.366 174.533 176.870 0.049 0.000 0.998 20 L CA -2.695 52.166 54.840 0.034 0.000 0.817 20 L CB 2.754 44.831 42.059 0.030 0.000 1.338 20 L HN 0.335 nan 8.230 nan 0.000 0.414 21 P HA 0.155 nan 4.420 nan 0.000 0.281 21 P C 0.769 178.136 177.300 0.111 0.000 1.249 21 P CA -0.484 62.676 63.100 0.100 0.000 0.810 21 P CB 1.829 33.592 31.700 0.105 0.000 1.008 22 I N 1.800 122.462 120.570 0.154 0.000 2.300 22 I HA -0.318 3.852 4.170 0.001 0.000 0.252 22 I C 1.816 178.011 176.117 0.131 0.000 1.119 22 I CA 1.916 63.292 61.300 0.126 0.000 1.384 22 I CB -0.946 37.147 38.000 0.154 0.000 1.062 22 I HN 0.404 nan 8.210 nan 0.000 0.426 23 D N -0.408 120.092 120.400 0.166 0.000 2.127 23 D HA -0.220 4.420 4.640 0.001 0.000 0.190 23 D C 2.055 178.400 176.300 0.076 0.000 1.000 23 D CA 2.360 56.433 54.000 0.122 0.000 0.839 23 D CB -0.133 40.728 40.800 0.101 0.000 0.955 23 D HN 0.253 nan 8.370 nan 0.000 0.446 24 V N -0.037 119.916 119.914 0.064 0.000 2.788 24 V HA -0.005 4.116 4.120 0.001 0.000 0.251 24 V C 2.175 178.292 176.094 0.039 0.000 1.068 24 V CA 1.121 63.447 62.300 0.045 0.000 1.090 24 V CB -0.469 31.376 31.823 0.038 0.000 0.710 24 V HN 0.198 nan 8.190 nan 0.000 0.467 25 R N 0.306 120.831 120.500 0.042 0.000 2.339 25 R HA -0.029 4.312 4.340 0.001 0.000 0.199 25 R C 1.659 177.973 176.300 0.023 0.000 1.018 25 R CA 0.960 57.077 56.100 0.029 0.000 1.036 25 R CB -0.123 30.191 30.300 0.023 0.000 0.899 25 R HN 0.607 nan 8.270 nan 0.000 0.473 26 V N -1.763 118.168 119.914 0.029 0.000 3.431 26 V HA 0.084 4.205 4.120 0.001 0.000 0.253 26 V C 0.585 176.692 176.094 0.021 0.000 1.184 26 V CA 0.197 62.511 62.300 0.023 0.000 1.104 26 V CB -0.173 31.668 31.823 0.029 0.000 0.799 26 V HN 0.025 nan 8.190 nan 0.000 0.462 27 K N 2.080 122.495 120.400 0.024 0.000 2.270 27 K HA 0.304 4.625 4.320 0.001 0.000 0.276 27 K C 1.123 177.736 176.600 0.021 0.000 1.023 27 K CA 0.631 56.931 56.287 0.022 0.000 0.955 27 K CB 1.234 33.749 32.500 0.024 0.000 0.975 27 K HN 0.429 nan 8.250 nan 0.000 0.471 28 S N 2.606 118.318 115.700 0.020 0.000 2.492 28 S HA 0.069 4.540 4.470 0.001 0.000 0.218 28 S C 0.668 175.284 174.600 0.027 0.000 1.016 28 S CA -0.209 58.004 58.200 0.021 0.000 0.916 28 S CB 0.304 63.513 63.200 0.016 0.000 0.791 28 S HN 0.482 nan 8.310 nan 0.000 0.513 29 R N 0.920 121.436 120.500 0.026 0.000 2.415 29 R HA 0.647 4.988 4.340 0.001 0.000 0.292 29 R C -1.845 174.475 176.300 0.033 0.000 1.295 29 R CA -0.105 56.015 56.100 0.033 0.000 1.137 29 R CB 1.784 32.100 30.300 0.027 0.000 1.135 29 R HN 0.252 nan 8.270 nan 0.000 0.560 30 V N 1.938 121.874 119.914 0.037 0.000 3.012 30 V HA 0.411 4.531 4.120 0.001 0.000 0.307 30 V C -1.382 174.731 176.094 0.031 0.000 1.166 30 V CA -0.902 61.417 62.300 0.031 0.000 0.974 30 V CB 2.598 34.436 31.823 0.025 0.000 1.040 30 V HN 0.522 nan 8.190 nan 0.000 0.428 31 K N 3.972 124.387 120.400 0.024 0.000 2.240 31 K HA 0.736 5.056 4.320 0.001 0.000 0.271 31 K C -0.694 175.906 176.600 -0.000 0.000 1.018 31 K CA -0.410 55.883 56.287 0.011 0.000 0.874 31 K CB 1.550 34.058 32.500 0.014 0.000 1.098 31 K HN 0.810 nan 8.250 nan 0.000 0.458 32 V N 0.047 119.954 119.914 -0.013 0.000 3.181 32 V HA 0.661 4.782 4.120 0.001 0.000 0.314 32 V C -0.695 175.385 176.094 -0.022 0.000 1.173 32 V CA -0.677 61.616 62.300 -0.011 0.000 1.052 32 V CB 1.970 33.790 31.823 -0.005 0.000 1.123 32 V HN 0.666 nan 8.190 nan 0.000 0.454 33 T N 2.775 117.320 114.554 -0.015 0.000 2.847 33 T HA 0.594 4.945 4.350 0.001 0.000 0.291 33 T C -0.189 174.502 174.700 -0.015 0.000 0.998 33 T CA -0.340 61.748 62.100 -0.019 0.000 0.967 33 T CB 0.857 69.717 68.868 -0.013 0.000 0.954 33 T HN 0.695 nan 8.240 nan 0.000 0.441 34 L N 2.805 124.015 121.223 -0.020 0.000 2.483 34 L HA 0.144 4.484 4.340 0.001 0.000 0.277 34 L C 1.704 178.569 176.870 -0.007 0.000 1.248 34 L CA -0.546 54.286 54.840 -0.013 0.000 0.825 34 L CB 0.293 42.342 42.059 -0.017 0.000 1.096 34 L HN 0.625 nan 8.230 nan 0.000 0.512 35 N N 1.198 119.897 118.700 -0.002 0.000 2.520 35 N HA -0.138 4.602 4.740 0.001 0.000 0.185 35 N C 0.872 176.381 175.510 -0.001 0.000 1.068 35 N CA 1.057 54.107 53.050 0.000 0.000 0.911 35 N CB -0.218 38.271 38.487 0.003 0.000 0.961 35 N HN 0.666 nan 8.380 nan 0.000 0.446 36 D N -1.378 119.020 120.400 -0.004 0.000 2.339 36 D HA 0.131 4.771 4.640 0.001 0.000 0.217 36 D C 1.315 177.610 176.300 -0.007 0.000 1.050 36 D CA 0.625 54.622 54.000 -0.004 0.000 0.856 36 D CB 0.072 40.870 40.800 -0.004 0.000 0.922 36 D HN 0.172 nan 8.370 nan 0.000 0.518 37 G N -0.090 108.704 108.800 -0.010 0.000 2.284 37 G HA2 -0.268 3.692 3.960 0.001 0.000 0.216 37 G HA3 -0.268 3.692 3.960 0.001 0.000 0.216 37 G C 0.328 175.216 174.900 -0.019 0.000 1.009 37 G CA -0.300 44.792 45.100 -0.012 0.000 0.625 37 G HN 0.405 nan 8.290 nan 0.000 0.501 38 R N 1.423 121.909 120.500 -0.024 0.000 2.543 38 R HA 0.480 4.820 4.340 0.001 0.000 0.277 38 R C -0.476 175.796 176.300 -0.047 0.000 1.074 38 R CA -0.244 55.834 56.100 -0.037 0.000 1.076 38 R CB 0.467 30.742 30.300 -0.041 0.000 0.993 38 R HN 0.190 nan 8.270 nan 0.000 0.459 39 D N 0.197 120.559 120.400 -0.062 0.000 2.312 39 D HA 0.545 5.185 4.640 0.001 0.000 0.248 39 D C -0.563 175.663 176.300 -0.123 0.000 1.086 39 D CA 0.111 54.064 54.000 -0.078 0.000 0.948 39 D CB 1.628 42.382 40.800 -0.077 0.000 1.162 39 D HN 0.571 nan 8.370 nan 0.000 0.446 40 A N -0.211 122.528 122.820 -0.136 0.000 2.606 40 A HA 0.736 5.056 4.320 0.001 0.000 0.293 40 A C -0.549 176.924 177.584 -0.185 0.000 1.082 40 A CA -0.543 51.378 52.037 -0.193 0.000 0.685 40 A CB 1.894 20.821 19.000 -0.121 0.000 1.284 40 A HN 0.455 nan 8.150 nan 0.000 0.408 41 G N 0.705 109.354 108.800 -0.253 0.000 2.557 41 G HA2 0.563 4.524 3.960 0.001 0.000 0.310 41 G HA3 0.563 4.524 3.960 0.001 0.000 0.310 41 G C -0.706 174.227 174.900 0.055 0.000 1.328 41 G CA -0.492 44.569 45.100 -0.065 0.000 0.945 41 G HN 0.658 nan 8.290 nan 0.000 0.494 42 L N 2.359 123.615 121.223 0.055 0.000 2.319 42 L HA 0.382 4.722 4.340 0.001 0.000 0.280 42 L C -0.412 176.507 176.870 0.082 0.000 1.099 42 L CA -0.588 54.287 54.840 0.059 0.000 0.828 42 L CB 1.220 43.300 42.059 0.035 0.000 1.150 42 L HN 0.272 nan 8.230 nan 0.000 0.442 43 L N 5.332 126.605 121.223 0.083 0.000 2.551 43 L HA 0.327 4.668 4.340 0.001 0.000 0.248 43 L C -0.435 176.459 176.870 0.040 0.000 1.509 43 L CA 0.113 54.991 54.840 0.062 0.000 0.842 43 L CB 0.755 42.854 42.059 0.067 0.000 1.087 43 L HN 0.386 nan 8.230 nan 0.000 0.512 44 L N 0.683 121.926 121.223 0.033 0.000 2.399 44 L HA 0.591 4.932 4.340 0.001 0.000 0.265 44 L C -1.859 175.022 176.870 0.017 0.000 1.089 44 L CA -1.945 52.910 54.840 0.025 0.000 0.802 44 L CB 0.012 42.085 42.059 0.024 0.000 1.180 44 L HN 0.096 nan 8.230 nan 0.000 0.454 45 P HA 0.149 nan 4.420 nan 0.000 0.267 45 P C -0.068 177.238 177.300 0.009 0.000 1.200 45 P CA -0.177 62.928 63.100 0.009 0.000 0.772 45 P CB 0.508 32.213 31.700 0.009 0.000 0.855 46 R N 1.350 121.854 120.500 0.007 0.000 2.774 46 R HA 0.312 4.652 4.340 0.001 0.000 0.269 46 R C 1.058 177.361 176.300 0.005 0.000 1.068 46 R CA 0.815 56.918 56.100 0.006 0.000 1.180 46 R CB -0.342 29.960 30.300 0.004 0.000 1.077 46 R HN 0.852 nan 8.270 nan 0.000 0.513 47 G N 1.152 109.954 108.800 0.004 0.000 2.198 47 G HA2 -0.249 3.711 3.960 0.001 0.000 0.257 47 G HA3 -0.249 3.711 3.960 0.001 0.000 0.257 47 G C -0.200 174.701 174.900 0.002 0.000 1.042 47 G CA -0.119 44.983 45.100 0.002 0.000 0.791 47 G HN 0.331 nan 8.290 nan 0.000 0.502 48 L N -0.772 120.454 121.223 0.005 0.000 2.334 48 L HA 0.771 5.112 4.340 0.001 0.000 0.276 48 L C -0.111 176.761 176.870 0.003 0.000 1.014 48 L CA -1.339 53.504 54.840 0.004 0.000 0.815 48 L CB 1.857 43.921 42.059 0.008 0.000 1.268 48 L HN 0.097 nan 8.230 nan 0.000 0.428 49 L N 3.860 125.082 121.223 -0.002 0.000 2.316 49 L HA 0.459 4.799 4.340 0.001 0.000 0.280 49 L C -0.674 176.192 176.870 -0.007 0.000 1.006 49 L CA -0.104 54.731 54.840 -0.007 0.000 0.836 49 L CB 1.251 43.298 42.059 -0.019 0.000 1.221 49 L HN 0.407 nan 8.230 nan 0.000 0.418 50 L N 5.787 127.009 121.223 -0.001 0.000 2.313 50 L HA 0.423 4.763 4.340 0.001 0.000 0.282 50 L C 0.286 177.151 176.870 -0.008 0.000 1.092 50 L CA -0.461 54.380 54.840 0.001 0.000 0.831 50 L CB 0.294 42.358 42.059 0.010 0.000 1.159 50 L HN 0.522 nan 8.230 nan 0.000 0.442 51 R N 2.082 122.575 120.500 -0.011 0.000 2.457 51 R HA 0.326 4.666 4.340 0.001 0.000 0.284 51 R C 0.175 176.469 176.300 -0.010 0.000 1.024 51 R CA -0.673 55.416 56.100 -0.019 0.000 1.025 51 R CB 1.426 31.712 30.300 -0.023 0.000 1.063 51 R HN 0.720 nan 8.270 nan 0.000 0.493 52 G N -0.197 108.595 108.800 -0.013 0.000 2.298 52 G HA2 0.341 4.302 3.960 0.001 0.000 0.263 52 G HA3 0.341 4.302 3.960 0.001 0.000 0.263 52 G C 0.808 175.705 174.900 -0.005 0.000 1.229 52 G CA 0.656 45.753 45.100 -0.005 0.000 0.976 52 G HN 0.703 nan 8.290 nan 0.000 0.459 53 G N 2.387 111.188 108.800 0.001 0.000 2.336 53 G HA2 -0.206 3.755 3.960 0.001 0.000 0.194 53 G HA3 -0.206 3.755 3.960 0.001 0.000 0.194 53 G C 0.178 175.081 174.900 0.004 0.000 0.999 53 G CA 0.042 45.142 45.100 0.000 0.000 0.669 53 G HN 0.665 nan 8.290 nan 0.000 0.482 54 D N 0.166 120.571 120.400 0.008 0.000 2.363 54 D HA 0.495 5.136 4.640 0.001 0.000 0.240 54 D C 0.340 176.657 176.300 0.029 0.000 1.236 54 D CA 0.427 54.436 54.000 0.015 0.000 0.927 54 D CB 1.764 42.574 40.800 0.016 0.000 1.150 54 D HN 0.238 nan 8.370 nan 0.000 0.458 55 V N 1.335 121.275 119.914 0.044 0.000 2.638 55 V HA 0.346 4.466 4.120 0.001 0.000 0.306 55 V C 0.191 176.348 176.094 0.104 0.000 1.052 55 V CA -0.761 61.587 62.300 0.079 0.000 0.885 55 V CB 1.685 33.558 31.823 0.084 0.000 0.999 55 V HN 0.289 nan 8.190 nan 0.000 0.424 56 L N 2.607 123.894 121.223 0.105 0.000 2.365 56 L HA 0.865 5.205 4.340 0.001 0.000 0.267 56 L C 0.289 177.216 176.870 0.094 0.000 1.033 56 L CA -0.242 54.648 54.840 0.083 0.000 0.802 56 L CB 1.911 43.996 42.059 0.044 0.000 1.267 56 L HN 0.744 nan 8.230 nan 0.000 0.457 57 S N -0.413 115.304 115.700 0.028 0.000 2.656 57 S HA 0.482 4.952 4.470 0.001 0.000 0.273 57 S C -1.489 173.056 174.600 -0.092 0.000 1.168 57 S CA -0.840 57.301 58.200 -0.097 0.000 0.817 57 S CB 1.679 64.851 63.200 -0.047 0.000 1.146 57 S HN 0.774 nan 8.310 nan 0.000 0.475 58 N N 0.741 119.346 118.700 -0.158 0.000 2.458 58 N HA 0.325 5.065 4.740 0.001 0.000 0.271 58 N C 0.647 176.129 175.510 -0.047 0.000 1.210 58 N CA -0.544 52.462 53.050 -0.074 0.000 0.978 58 N CB 0.179 38.617 38.487 -0.082 0.000 1.206 58 N HN 0.794 nan 8.380 nan 0.000 0.536 59 E N -0.195 119.998 120.200 -0.013 0.000 2.118 59 E HA -0.293 4.058 4.350 0.001 0.000 0.195 59 E C 0.807 177.398 176.600 -0.015 0.000 0.992 59 E CA 1.422 57.818 56.400 -0.008 0.000 0.804 59 E CB -0.002 29.695 29.700 -0.005 0.000 0.741 59 E HN 0.702 nan 8.360 nan 0.000 0.458 60 E N -0.863 119.321 120.200 -0.027 0.000 2.033 60 E HA -0.171 4.179 4.350 0.001 0.000 0.199 60 E C 1.358 177.942 176.600 -0.026 0.000 1.011 60 E CA 1.009 57.392 56.400 -0.028 0.000 0.815 60 E CB -0.208 29.467 29.700 -0.043 0.000 0.755 60 E HN 0.482 nan 8.360 nan 0.000 0.451 61 G N -0.006 108.753 108.800 -0.069 0.000 2.143 61 G HA2 -0.237 3.723 3.960 0.001 0.000 0.175 61 G HA3 -0.237 3.723 3.960 0.001 0.000 0.175 61 G C 0.826 175.686 174.900 -0.068 0.000 1.004 61 G CA 0.648 45.729 45.100 -0.032 0.000 0.671 61 G HN 0.380 nan 8.290 nan 0.000 0.512 62 T N -2.417 112.014 114.554 -0.205 0.000 2.925 62 T HA 0.305 4.655 4.350 0.001 0.000 0.245 62 T C 0.686 175.099 174.700 -0.478 0.000 1.025 62 T CA 1.357 63.348 62.100 -0.182 0.000 1.149 62 T CB 0.445 69.254 68.868 -0.099 0.000 0.866 62 T HN 0.225 nan 8.240 nan 0.000 0.437 63 D N 0.203 120.195 120.400 -0.680 0.000 2.326 63 D HA 0.642 5.282 4.640 0.001 0.000 0.251 63 D C -1.184 174.375 176.300 -1.236 0.000 1.023 63 D CA -0.504 53.055 54.000 -0.734 0.000 0.966 63 D CB 1.170 41.803 40.800 -0.278 0.000 1.156 63 D HN 0.279 nan 8.370 nan 0.000 0.494 64 F N -0.245 119.705 119.950 -0.000 0.000 2.599 64 F HA 0.662 5.189 4.527 0.001 0.000 0.311 64 F C -0.694 175.104 175.800 -0.004 0.000 1.076 64 F CA -1.054 56.946 58.000 -0.001 0.000 0.937 64 F CB 1.550 40.550 39.000 0.000 0.000 1.282 64 F HN -0.035 nan 8.300 nan 0.000 0.460 65 V N 1.576 121.584 119.914 0.157 0.000 2.668 65 V HA 0.322 4.442 4.120 0.001 0.000 0.304 65 V C -0.770 175.370 176.094 0.077 0.000 1.071 65 V CA -0.826 61.524 62.300 0.084 0.000 0.894 65 V CB 1.760 33.602 31.823 0.032 0.000 1.008 65 V HN 0.789 nan 8.190 nan 0.000 0.425 66 Q N 2.530 122.365 119.800 0.058 0.000 2.288 66 Q HA 0.547 4.888 4.340 0.001 0.000 0.254 66 Q C -0.975 175.042 176.000 0.028 0.000 0.932 66 Q CA -0.335 55.492 55.803 0.041 0.000 0.902 66 Q CB 1.785 30.541 28.738 0.029 0.000 1.203 66 Q HN 0.632 nan 8.270 nan 0.000 0.415 67 V N 5.478 125.406 119.914 0.024 0.000 2.432 67 V HA 0.290 4.411 4.120 0.001 0.000 0.275 67 V C -0.101 176.001 176.094 0.013 0.000 1.043 67 V CA -0.472 61.839 62.300 0.018 0.000 0.925 67 V CB 1.195 33.028 31.823 0.018 0.000 0.985 67 V HN 0.643 nan 8.190 nan 0.000 0.466 68 I N 3.820 124.398 120.570 0.013 0.000 2.465 68 I HA 0.528 4.698 4.170 0.001 0.000 0.291 68 I C 0.484 176.610 176.117 0.014 0.000 1.014 68 I CA -0.879 60.427 61.300 0.011 0.000 1.093 68 I CB 1.606 39.612 38.000 0.010 0.000 1.267 68 I HN 0.670 nan 8.210 nan 0.000 0.431 69 A N 5.305 128.132 122.820 0.013 0.000 2.404 69 A HA 0.669 4.989 4.320 0.001 0.000 0.273 69 A C 0.596 178.195 177.584 0.026 0.000 1.144 69 A CA -0.226 51.824 52.037 0.021 0.000 0.806 69 A CB 0.083 19.091 19.000 0.014 0.000 1.080 69 A HN 0.877 nan 8.150 nan 0.000 0.509 70 A N 2.926 125.767 122.820 0.035 0.000 2.327 70 A HA 0.481 4.801 4.320 0.001 0.000 0.255 70 A C -0.052 177.551 177.584 0.031 0.000 1.099 70 A CA -0.454 51.602 52.037 0.031 0.000 0.801 70 A CB 0.079 19.101 19.000 0.036 0.000 1.062 70 A HN 0.775 nan 8.150 nan 0.000 0.496 71 D N 1.020 121.430 120.400 0.016 0.000 2.304 71 D HA 0.426 5.067 4.640 0.001 0.000 0.250 71 D C -0.037 176.261 176.300 -0.003 0.000 1.107 71 D CA 0.560 54.558 54.000 -0.003 0.000 0.885 71 D CB 0.824 41.615 40.800 -0.015 0.000 1.192 71 D HN 0.520 nan 8.370 nan 0.000 0.436 72 E N 0.816 120.995 120.200 -0.035 0.000 2.392 72 E HA 0.310 4.660 4.350 0.001 0.000 0.269 72 E C -0.854 175.655 176.600 -0.153 0.000 0.924 72 E CA -0.960 55.413 56.400 -0.044 0.000 0.784 72 E CB 1.286 30.982 29.700 -0.006 0.000 1.292 72 E HN 0.160 nan 8.360 nan 0.000 0.447 73 E N 1.071 121.204 120.200 -0.113 0.000 2.166 73 E HA 0.246 4.597 4.350 0.001 0.000 0.279 73 E C -0.508 175.896 176.600 -0.327 0.000 1.095 73 E CA -0.296 55.974 56.400 -0.216 0.000 0.888 73 E CB 0.611 30.354 29.700 0.071 0.000 1.041 73 E HN 0.290 nan 8.360 nan 0.000 0.414 74 V N -0.285 119.251 119.914 -0.630 0.000 2.962 74 V HA 0.685 4.805 4.120 0.001 0.000 0.313 74 V C -0.087 175.651 176.094 -0.594 0.000 1.099 74 V CA -1.036 60.927 62.300 -0.561 0.000 0.971 74 V CB 2.381 33.869 31.823 -0.560 0.000 1.028 74 V HN 0.477 nan 8.190 nan 0.000 0.430 75 S N 1.400 116.797 115.700 -0.506 0.000 2.616 75 S HA 0.792 5.262 4.470 0.001 0.000 0.277 75 S C -0.379 173.936 174.600 -0.475 0.000 1.234 75 S CA -0.510 57.444 58.200 -0.410 0.000 1.028 75 S CB 1.568 64.441 63.200 -0.545 0.000 0.988 75 S HN 0.813 nan 8.310 nan 0.000 0.522 76 V N 2.631 122.386 119.914 -0.266 0.000 2.588 76 V HA 0.455 4.576 4.120 0.001 0.000 0.304 76 V C -0.788 175.254 176.094 -0.087 0.000 1.042 76 V CA -0.631 61.560 62.300 -0.182 0.000 0.877 76 V CB 1.993 33.734 31.823 -0.136 0.000 0.996 76 V HN 0.658 nan 8.190 nan 0.000 0.425 77 V N 5.648 125.534 119.914 -0.046 0.000 2.289 77 V HA 0.456 4.576 4.120 0.001 0.000 0.272 77 V C 0.034 176.137 176.094 0.016 0.000 1.026 77 V CA -0.598 61.708 62.300 0.011 0.000 0.807 77 V CB 1.065 32.921 31.823 0.055 0.000 1.044 77 V HN 0.773 nan 8.190 nan 0.000 0.443 78 R N 2.778 123.286 120.500 0.014 0.000 2.215 78 R HA 0.627 4.968 4.340 0.001 0.000 0.337 78 R C -0.864 175.453 176.300 0.029 0.000 1.010 78 R CA -0.162 55.948 56.100 0.017 0.000 0.871 78 R CB 1.429 31.733 30.300 0.007 0.000 1.134 78 R HN 0.642 nan 8.270 nan 0.000 0.477 79 C N 3.409 122.731 119.300 0.037 0.000 2.535 79 C HA 0.200 4.661 4.460 0.001 0.000 0.319 79 C C 0.873 175.890 174.990 0.045 0.000 1.171 79 C CA -0.775 58.270 59.018 0.045 0.000 1.394 79 C CB 1.112 28.886 27.740 0.057 0.000 1.990 79 C HN 0.944 nan 8.230 nan 0.000 0.466 80 D N 1.770 122.197 120.400 0.044 0.000 2.371 80 D HA -0.053 4.587 4.640 0.001 0.000 0.221 80 D C 0.302 176.635 176.300 0.055 0.000 0.986 80 D CA 0.645 54.670 54.000 0.043 0.000 0.899 80 D CB -0.163 40.658 40.800 0.035 0.000 0.902 80 D HN 0.619 nan 8.370 nan 0.000 0.530 81 D N 0.796 121.237 120.400 0.068 0.000 2.411 81 D HA 0.126 4.767 4.640 0.001 0.000 0.225 81 D C -1.604 174.763 176.300 0.111 0.000 1.156 81 D CA -2.001 52.056 54.000 0.095 0.000 0.874 81 D CB 1.778 42.643 40.800 0.109 0.000 1.034 81 D HN -0.121 nan 8.370 nan 0.000 0.502 82 P HA -0.068 nan 4.420 nan 0.000 0.218 82 P C 0.721 178.127 177.300 0.176 0.000 1.148 82 P CA 0.550 63.722 63.100 0.119 0.000 0.822 82 P CB 0.089 31.851 31.700 0.102 0.000 0.784 86 A N 0.945 123.782 122.820 0.029 0.000 1.908 86 A HA -0.208 4.113 4.320 0.001 0.000 0.218 86 A C 2.018 179.623 177.584 0.036 0.000 1.181 86 A CA 2.128 54.188 52.037 0.038 0.000 0.627 86 A CB -0.312 18.723 19.000 0.058 0.000 0.818 86 A HN 0.370 nan 8.150 nan 0.000 0.445 87 K N -0.500 119.891 120.400 -0.016 0.000 2.097 87 K HA -0.028 4.292 4.320 0.001 0.000 0.205 87 K C 2.311 178.997 176.600 0.145 0.000 1.050 87 K CA 1.009 57.351 56.287 0.091 0.000 0.938 87 K CB -0.292 32.250 32.500 0.069 0.000 0.718 87 K HN 0.455 nan 8.250 nan 0.000 0.442 88 A N 1.048 123.894 122.820 0.045 0.000 1.898 88 A HA -0.176 4.144 4.320 0.001 0.000 0.216 88 A C 2.406 179.932 177.584 -0.096 0.000 1.181 88 A CA 1.422 53.369 52.037 -0.150 0.000 0.620 88 A CB -0.965 17.981 19.000 -0.090 0.000 0.819 88 A HN 0.407 nan 8.150 nan 0.000 0.442 89 C N -2.178 117.120 119.300 -0.003 0.000 2.413 89 C HA -0.126 4.335 4.460 0.001 0.000 0.276 89 C C 2.471 177.473 174.990 0.020 0.000 1.248 89 C CA 1.075 60.100 59.018 0.011 0.000 1.742 89 C CB -1.616 26.153 27.740 0.049 0.000 2.017 89 C HN 0.709 nan 8.230 nan 0.000 0.481 90 Y N 2.201 122.467 120.300 -0.057 0.000 2.114 90 Y HA -0.118 4.432 4.550 0.001 0.000 0.284 90 Y C 2.525 178.373 175.900 -0.086 0.000 1.143 90 Y CA 1.584 59.654 58.100 -0.049 0.000 1.135 90 Y CB -0.896 37.555 38.460 -0.016 0.000 0.980 90 Y HN 0.225 nan 8.280 nan 0.000 0.499 91 A N 0.277 123.015 122.820 -0.137 0.000 1.883 91 A HA -0.200 4.120 4.320 0.001 0.000 0.217 91 A C 2.350 179.747 177.584 -0.312 0.000 1.186 91 A CA 2.068 53.947 52.037 -0.264 0.000 0.624 91 A CB -1.284 17.537 19.000 -0.299 0.000 0.822 91 A HN 0.557 nan 8.150 nan 0.000 0.444 92 L N -0.708 120.350 121.223 -0.274 0.000 2.046 92 L HA -0.130 4.210 4.340 0.001 0.000 0.208 92 L C 2.844 179.570 176.870 -0.240 0.000 1.077 92 L CA 1.063 55.744 54.840 -0.265 0.000 0.747 92 L CB -0.818 41.103 42.059 -0.230 0.000 0.896 92 L HN 0.501 nan 8.230 nan 0.000 0.432 93 G N -0.181 108.484 108.800 -0.226 0.000 2.440 93 G HA2 -0.302 3.659 3.960 0.001 0.000 0.218 93 G HA3 -0.302 3.659 3.960 0.001 0.000 0.218 93 G C 1.316 176.005 174.900 -0.351 0.000 1.154 93 G CA 1.128 46.100 45.100 -0.213 0.000 0.767 93 G HN 0.390 nan 8.290 nan 0.000 0.552 94 N N -0.021 118.394 118.700 -0.475 0.000 2.309 94 N HA -0.018 4.723 4.740 0.001 0.000 0.182 94 N C 2.022 177.190 175.510 -0.570 0.000 1.018 94 N CA 0.524 53.254 53.050 -0.533 0.000 0.876 94 N CB 0.006 38.193 38.487 -0.501 0.000 0.972 94 N HN 0.214 nan 8.380 nan 0.000 0.434 95 R N -0.137 120.109 120.500 -0.423 0.000 2.334 95 R HA 0.113 4.453 4.340 0.001 0.000 0.220 95 R C -0.403 175.774 176.300 -0.204 0.000 0.917 95 R CA -0.011 55.905 56.100 -0.306 0.000 1.073 95 R CB -0.097 30.073 30.300 -0.217 0.000 1.056 95 R HN 0.365 nan 8.270 nan 0.000 0.506 96 H N -0.704 118.308 119.070 -0.098 0.000 2.791 96 H HA -0.110 4.446 4.556 0.001 0.000 0.302 96 H C -0.491 174.811 175.328 -0.044 0.000 1.198 96 H CA 0.529 56.540 56.048 -0.062 0.000 1.145 96 H CB -2.208 27.528 29.762 -0.043 0.000 1.385 96 H HN -0.044 nan 8.280 nan 0.000 0.409 97 V N 1.926 121.841 119.914 0.001 0.000 2.389 97 V HA 0.139 4.259 4.120 0.001 0.000 0.264 97 V C -1.442 174.688 176.094 0.061 0.000 1.049 97 V CA -1.169 61.130 62.300 -0.002 0.000 0.932 97 V CB 1.193 32.921 31.823 -0.158 0.000 1.011 97 V HN 0.066 nan 8.190 nan 0.000 0.475 98 P HA 0.104 nan 4.420 nan 0.000 0.260 98 P C -0.813 176.615 177.300 0.212 0.000 1.172 98 P CA 0.235 63.427 63.100 0.154 0.000 0.760 98 P CB 0.359 32.195 31.700 0.228 0.000 0.773 99 L N 2.871 124.153 121.223 0.098 0.000 2.422 99 L HA 0.423 4.763 4.340 0.001 0.000 0.264 99 L C -0.784 176.092 176.870 0.010 0.000 0.984 99 L CA -0.608 54.313 54.840 0.135 0.000 0.819 99 L CB 2.315 44.435 42.059 0.101 0.000 1.330 99 L HN 0.245 nan 8.230 nan 0.000 0.410 100 Q N 4.062 123.892 119.800 0.051 0.000 2.271 100 Q HA 0.692 5.032 4.340 0.001 0.000 0.258 100 Q C -1.318 174.699 176.000 0.028 0.000 0.936 100 Q CA -0.434 55.348 55.803 -0.035 0.000 0.909 100 Q CB 1.218 29.930 28.738 -0.044 0.000 1.253 100 Q HN 0.728 nan 8.270 nan 0.000 0.440 104 G N 0.832 109.650 108.800 0.030 0.000 2.234 104 G HA2 -0.231 3.729 3.960 0.001 0.000 0.260 104 G HA3 -0.231 3.729 3.960 0.001 0.000 0.260 104 G C 0.126 175.041 174.900 0.025 0.000 0.987 104 G CA 0.773 45.891 45.100 0.029 0.000 0.625 104 G HN 0.907 nan 8.290 nan 0.000 0.532 105 E N -0.602 119.612 120.200 0.023 0.000 2.390 105 E HA 0.713 5.063 4.350 0.001 0.000 0.277 105 E C -0.914 175.702 176.600 0.027 0.000 0.939 105 E CA -0.984 55.427 56.400 0.018 0.000 0.769 105 E CB 1.442 31.145 29.700 0.005 0.000 1.251 105 E HN 0.270 nan 8.360 nan 0.000 0.450 106 L N 2.365 123.606 121.223 0.030 0.000 2.393 106 L HA 0.724 5.065 4.340 0.001 0.000 0.260 106 L C -0.432 176.460 176.870 0.035 0.000 1.002 106 L CA -0.979 53.898 54.840 0.061 0.000 0.818 106 L CB 2.347 44.466 42.059 0.100 0.000 1.369 106 L HN 0.536 nan 8.230 nan 0.000 0.412 107 R N 1.286 121.842 120.500 0.093 0.000 2.707 107 R HA 0.737 5.078 4.340 0.001 0.000 0.272 107 R C -1.967 174.454 176.300 0.202 0.000 1.011 107 R CA -0.966 55.138 56.100 0.006 0.000 0.893 107 R CB 2.722 33.060 30.300 0.063 0.000 1.233 107 R HN 0.603 nan 8.270 nan 0.000 0.464 108 Y N -2.798 117.456 120.300 -0.076 0.000 2.620 108 Y HA 0.285 4.835 4.550 0.001 0.000 0.331 108 Y C -0.936 174.687 175.900 -0.462 0.000 1.173 108 Y CA -1.409 56.569 58.100 -0.204 0.000 1.076 108 Y CB 0.462 38.932 38.460 0.017 0.000 1.336 108 Y HN 0.455 nan 8.280 nan 0.000 0.459 109 H N 2.577 121.467 119.070 -0.299 0.000 3.232 109 H HA -0.082 4.474 4.556 0.001 0.000 0.276 109 H C 0.249 175.589 175.328 0.020 0.000 0.882 109 H CA 1.477 57.394 56.048 -0.219 0.000 1.415 109 H CB -0.119 29.605 29.762 -0.064 0.000 1.405 109 H HN 0.820 nan 8.280 nan 0.000 0.543 110 H N 3.017 122.046 119.070 -0.068 0.000 3.173 110 H HA -0.078 4.479 4.556 0.001 0.000 0.311 110 H C -0.048 175.342 175.328 0.103 0.000 0.972 110 H CA 0.991 57.022 56.048 -0.029 0.000 1.384 110 H CB 0.342 30.132 29.762 0.047 0.000 1.349 110 H HN 0.640 nan 8.280 nan 0.000 0.582 111 D N 3.770 124.021 120.400 -0.248 0.000 2.354 111 D HA 0.041 4.682 4.640 0.001 0.000 0.230 111 D C 0.526 176.695 176.300 -0.219 0.000 1.361 111 D CA -0.463 53.436 54.000 -0.169 0.000 0.992 111 D CB 0.220 41.052 40.800 0.053 0.000 1.409 111 D HN 0.728 nan 8.370 nan 0.000 0.573 112 H N 1.769 120.678 119.070 -0.267 0.000 2.319 112 H HA -0.127 4.429 4.556 0.001 0.000 0.297 112 H C 1.847 177.145 175.328 -0.050 0.000 1.097 112 H CA 1.816 57.782 56.048 -0.136 0.000 1.285 112 H CB 0.392 30.093 29.762 -0.102 0.000 1.368 112 H HN 0.243 nan 8.280 nan 0.000 0.495 113 V N 1.371 121.330 119.914 0.075 0.000 2.233 113 V HA -0.264 3.856 4.120 0.001 0.000 0.247 113 V C 2.881 178.982 176.094 0.013 0.000 1.050 113 V CA 1.814 64.136 62.300 0.037 0.000 1.010 113 V CB -0.867 30.964 31.823 0.013 0.000 0.637 113 V HN 0.283 nan 8.190 nan 0.000 0.444 114 L N -0.144 121.074 121.223 -0.009 0.000 2.127 114 L HA -0.234 4.107 4.340 0.001 0.000 0.211 114 L C 2.274 179.151 176.870 0.012 0.000 1.089 114 L CA 1.785 56.599 54.840 -0.045 0.000 0.757 114 L CB -0.452 41.543 42.059 -0.108 0.000 0.899 114 L HN 0.408 nan 8.230 nan 0.000 0.434 115 D N -0.061 120.375 120.400 0.060 0.000 2.097 115 D HA -0.117 4.523 4.640 0.001 0.000 0.195 115 D C 0.824 177.161 176.300 0.062 0.000 0.989 115 D CA 0.796 54.845 54.000 0.082 0.000 0.827 115 D CB -0.265 40.546 40.800 0.018 0.000 0.966 115 D HN 0.374 nan 8.370 nan 0.000 0.456 119 R N 0.934 121.492 120.500 0.096 0.000 2.075 119 R HA -0.072 4.268 4.340 0.001 0.000 0.232 119 R C 1.490 177.866 176.300 0.126 0.000 1.126 119 R CA 1.316 57.478 56.100 0.103 0.000 0.963 119 R CB -0.139 30.209 30.300 0.080 0.000 0.858 119 R HN 0.451 nan 8.270 nan 0.000 0.435 120 Q N -0.487 119.394 119.800 0.135 0.000 2.508 120 Q HA -0.100 4.241 4.340 0.001 0.000 0.214 120 Q C 1.194 177.303 176.000 0.182 0.000 0.979 120 Q CA 0.859 56.741 55.803 0.133 0.000 0.911 120 Q CB 0.000 28.811 28.738 0.122 0.000 0.969 120 Q HN 0.312 nan 8.270 nan 0.000 0.504 121 F N -0.683 119.272 119.950 0.009 0.000 2.789 121 F HA 0.132 4.659 4.527 0.001 0.000 0.300 121 F C 1.381 177.183 175.800 0.003 0.000 1.132 121 F CA 0.501 58.501 58.000 0.001 0.000 1.404 121 F CB 0.759 39.757 39.000 -0.003 0.000 1.114 121 F HN 0.182 nan 8.300 nan 0.000 0.584 122 G N 1.112 110.003 108.800 0.151 0.000 2.141 122 G HA2 -0.275 3.686 3.960 0.001 0.000 0.242 122 G HA3 -0.275 3.686 3.960 0.001 0.000 0.242 122 G C 0.032 174.995 174.900 0.104 0.000 0.982 122 G CA -0.034 45.117 45.100 0.086 0.000 0.662 122 G HN 0.226 nan 8.290 nan 0.000 0.527 123 L N 0.827 122.137 121.223 0.145 0.000 2.379 123 L HA 0.624 4.964 4.340 0.001 0.000 0.269 123 L C 0.617 177.538 176.870 0.086 0.000 1.084 123 L CA -0.678 54.232 54.840 0.117 0.000 0.802 123 L CB 1.578 43.716 42.059 0.132 0.000 1.175 123 L HN 0.084 nan 8.230 nan 0.000 0.448 124 T N 1.690 116.285 114.554 0.068 0.000 2.767 124 T HA 0.445 4.795 4.350 0.001 0.000 0.288 124 T C -0.341 174.389 174.700 0.049 0.000 0.963 124 T CA -0.386 61.747 62.100 0.055 0.000 1.019 124 T CB 1.244 70.138 68.868 0.044 0.000 0.923 124 T HN 0.192 nan 8.240 nan 0.000 0.468 125 V N 4.688 124.633 119.914 0.051 0.000 2.376 125 V HA 0.487 4.608 4.120 0.001 0.000 0.287 125 V C 0.691 176.810 176.094 0.040 0.000 1.015 125 V CA -0.871 61.454 62.300 0.042 0.000 0.834 125 V CB 1.247 33.107 31.823 0.061 0.000 1.001 125 V HN 1.106 nan 8.190 nan 0.000 0.428 126 T N 1.724 116.290 114.554 0.020 0.000 2.876 126 T HA 0.792 5.142 4.350 0.001 0.000 0.277 126 T C -0.698 174.029 174.700 0.046 0.000 0.997 126 T CA -0.569 61.555 62.100 0.039 0.000 0.966 126 T CB 1.980 70.861 68.868 0.022 0.000 1.312 126 T HN 0.350 nan 8.240 nan 0.000 0.598 127 F N -0.737 119.134 119.950 -0.132 0.000 2.579 127 F HA 0.782 5.309 4.527 0.001 0.000 0.324 127 F C -0.078 175.602 175.800 -0.199 0.000 1.058 127 F CA -0.178 57.678 58.000 -0.239 0.000 0.944 127 F CB 1.739 40.539 39.000 -0.334 0.000 1.245 127 F HN 1.074 nan 8.300 nan 0.000 0.477 128 G N 2.413 110.466 108.800 -1.245 0.000 2.623 128 G HA2 0.394 4.355 3.960 0.001 0.000 0.290 128 G HA3 0.394 4.355 3.960 0.001 0.000 0.290 128 G C -2.311 172.026 174.900 -0.938 0.000 1.437 128 G CA -0.770 43.854 45.100 -0.793 0.000 0.798 128 G HN 0.496 nan 8.290 nan 0.000 0.488 129 Q N 0.750 120.296 119.800 -0.423 0.000 2.523 129 Q HA 0.506 4.846 4.340 0.001 0.000 0.251 129 Q C -0.826 175.074 176.000 -0.167 0.000 1.033 129 Q CA -0.101 55.544 55.803 -0.263 0.000 0.746 129 Q CB 1.562 30.242 28.738 -0.098 0.000 1.189 129 Q HN 0.471 nan 8.270 nan 0.000 0.508 130 L N 1.307 122.428 121.223 -0.170 0.000 2.403 130 L HA 0.639 4.979 4.340 0.001 0.000 0.253 130 L C -2.470 174.379 176.870 -0.034 0.000 1.045 130 L CA -2.603 52.182 54.840 -0.091 0.000 0.845 130 L CB 2.063 44.065 42.059 -0.096 0.000 1.447 130 L HN 0.201 nan 8.230 nan 0.000 0.411 131 P HA 0.059 nan 4.420 nan 0.000 0.269 131 P C -1.301 176.075 177.300 0.126 0.000 1.209 131 P CA 0.209 63.337 63.100 0.046 0.000 0.776 131 P CB 0.290 32.002 31.700 0.020 0.000 0.876 132 F N 3.003 122.910 119.950 -0.072 0.000 2.513 132 F HA 0.281 4.809 4.527 0.001 0.000 0.358 132 F C -0.302 175.455 175.800 -0.072 0.000 1.118 132 F CA -0.691 57.252 58.000 -0.096 0.000 1.037 132 F CB 1.019 39.933 39.000 -0.144 0.000 1.276 132 F HN 0.147 nan 8.300 nan 0.000 0.446 133 E N 7.941 127.907 120.200 -0.391 0.000 2.400 133 E HA 0.262 4.612 4.350 0.001 0.000 0.232 133 E C -2.660 173.622 176.600 -0.529 0.000 0.988 133 E CA -1.798 54.366 56.400 -0.394 0.000 0.823 133 E CB 0.905 30.497 29.700 -0.180 0.000 1.246 133 E HN 0.355 nan 8.360 nan 0.000 0.441 134 P HA 0.076 nan 4.420 nan 0.000 0.274 134 P C 0.123 177.269 177.300 -0.257 0.000 1.237 134 P CA -0.399 62.370 63.100 -0.552 0.000 0.793 134 P CB 1.264 32.593 31.700 -0.619 0.000 0.977 135 E N 0.539 120.651 120.200 -0.148 0.000 2.452 135 E HA 0.006 4.356 4.350 0.001 0.000 0.261 135 E C 1.371 177.928 176.600 -0.071 0.000 0.987 135 E CA 0.218 56.568 56.400 -0.083 0.000 0.926 135 E CB 0.516 30.190 29.700 -0.042 0.000 0.934 135 E HN 0.451 nan 8.360 nan 0.000 0.452 136 A N 4.004 126.791 122.820 -0.055 0.000 1.898 136 A HA -0.114 4.206 4.320 0.001 0.000 0.216 136 A C 2.111 179.681 177.584 -0.024 0.000 1.181 136 A CA 1.673 53.686 52.037 -0.041 0.000 0.620 136 A CB -0.750 18.231 19.000 -0.032 0.000 0.819 136 A HN 0.716 nan 8.150 nan 0.000 0.442 137 G N -0.659 108.131 108.800 -0.016 0.000 2.532 137 G HA2 0.147 4.107 3.960 0.001 0.000 0.222 137 G HA3 0.147 4.107 3.960 0.001 0.000 0.222 137 G C 0.712 175.612 174.900 0.001 0.000 1.102 137 G CA 1.371 46.469 45.100 -0.004 0.000 0.742 137 G HN 0.963 nan 8.290 nan 0.000 0.577 138 A N 0.000 122.819 122.820 -0.001 0.000 2.254 138 A HA 0.000 4.320 4.320 0.001 0.000 0.244 138 A CA 0.000 52.044 52.037 0.011 0.000 0.836 138 A CB 0.000 19.015 19.000 0.026 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486