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 3blz_1_J DATA FIRST_RESID 3 DATA SEQUENCE NTTYVQEYHA IVEVLSKYNE GGKKADSTIX RPAFSSQATI FGVDVDNKLT DATA SEQUENCE GGPIQGLFDV IDNVFHPSPE AKAAIARIDI VGTAASARID TDDISGFRFT DATA SEQUENCE DFFNLLKVEG KWTVVSKIYH THPS 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.532 175.510 0.036 0.000 1.280 3 N CA 0.000 53.067 53.050 0.028 0.000 0.885 3 N CB 0.000 38.499 38.487 0.019 0.000 1.341 4 T N -0.274 114.310 114.554 0.050 0.000 2.912 4 T HA 0.618 4.969 4.350 0.001 0.000 0.288 4 T C 0.256 175.003 174.700 0.079 0.000 1.030 4 T CA 0.349 62.487 62.100 0.063 0.000 1.020 4 T CB 1.392 70.306 68.868 0.077 0.000 1.056 4 T HN 0.980 nan 8.240 nan 0.000 0.480 5 T N 0.278 114.880 114.554 0.080 0.000 2.874 5 T HA 0.269 4.619 4.350 0.001 0.000 0.281 5 T C 0.915 175.691 174.700 0.126 0.000 0.994 5 T CA -0.690 61.472 62.100 0.103 0.000 1.015 5 T CB 0.615 69.538 68.868 0.090 0.000 1.028 5 T HN 0.653 nan 8.240 nan 0.000 0.523 6 Y N 1.765 122.103 120.300 0.063 0.000 2.128 6 Y HA -0.130 4.420 4.550 0.000 0.000 0.284 6 Y C 2.191 178.146 175.900 0.091 0.000 1.154 6 Y CA 1.885 60.028 58.100 0.070 0.000 1.149 6 Y CB -0.856 37.627 38.460 0.038 0.000 0.976 6 Y HN 0.454 nan 8.280 nan 0.000 0.505 7 V N 0.678 120.744 119.914 0.254 0.000 2.332 7 V HA -0.365 3.756 4.120 0.001 0.000 0.248 7 V C 2.269 178.441 176.094 0.128 0.000 1.055 7 V CA 2.363 64.774 62.300 0.185 0.000 1.038 7 V CB -0.809 31.091 31.823 0.129 0.000 0.651 7 V HN 0.474 nan 8.190 nan 0.000 0.450 8 Q N -0.597 119.256 119.800 0.088 0.000 2.084 8 Q HA -0.202 4.138 4.340 0.001 0.000 0.202 8 Q C 2.374 178.437 176.000 0.105 0.000 0.978 8 Q CA 1.546 57.402 55.803 0.088 0.000 0.844 8 Q CB -0.162 28.618 28.738 0.069 0.000 0.898 8 Q HN 0.626 nan 8.270 nan 0.000 0.426 9 E N -0.075 120.150 120.200 0.043 0.000 2.107 9 E HA -0.176 4.175 4.350 0.001 0.000 0.191 9 E C 1.705 178.173 176.600 -0.220 0.000 0.982 9 E CA 0.726 57.132 56.400 0.011 0.000 0.809 9 E CB -0.325 29.392 29.700 0.029 0.000 0.756 9 E HN 0.425 nan 8.360 nan 0.000 0.459 10 Y N 1.953 122.016 120.300 -0.394 0.000 2.081 10 Y HA -0.323 4.227 4.550 0.001 0.000 0.280 10 Y C 2.585 178.381 175.900 -0.174 0.000 1.163 10 Y CA 2.318 60.204 58.100 -0.357 0.000 1.135 10 Y CB -0.462 37.850 38.460 -0.246 0.000 0.970 10 Y HN 0.210 nan 8.280 nan 0.000 0.498 11 H N -0.127 118.970 119.070 0.045 0.000 2.289 11 H HA -0.254 4.303 4.556 0.001 0.000 0.294 11 H C 2.162 177.423 175.328 -0.112 0.000 1.095 11 H CA 1.780 57.831 56.048 0.006 0.000 1.256 11 H CB -0.320 29.479 29.762 0.063 0.000 1.359 11 H HN 0.531 nan 8.280 nan 0.000 0.487 12 A N 0.903 123.719 122.820 -0.007 0.000 1.902 12 A HA -0.129 4.191 4.320 0.001 0.000 0.217 12 A C 2.751 180.224 177.584 -0.184 0.000 1.181 12 A CA 1.603 53.634 52.037 -0.011 0.000 0.623 12 A CB -0.737 18.381 19.000 0.196 0.000 0.818 12 A HN 0.462 nan 8.150 nan 0.000 0.443 13 I N -0.675 119.635 120.570 -0.433 0.000 2.353 13 I HA -0.165 4.005 4.170 0.001 0.000 0.248 13 I C 2.270 178.101 176.117 -0.477 0.000 1.119 13 I CA 0.777 61.740 61.300 -0.562 0.000 1.417 13 I CB -0.215 37.282 38.000 -0.838 0.000 1.078 13 I HN 0.135 nan 8.210 nan 0.000 0.421 14 V N 0.735 120.323 119.914 -0.542 0.000 2.407 14 V HA -0.300 3.820 4.120 0.001 0.000 0.248 14 V C 2.445 178.342 176.094 -0.329 0.000 1.055 14 V CA 2.003 64.023 62.300 -0.465 0.000 1.049 14 V CB -0.577 30.937 31.823 -0.515 0.000 0.662 14 V HN 0.455 nan 8.190 nan 0.000 0.455 15 E N -0.073 119.935 120.200 -0.320 0.000 2.085 15 E HA -0.197 4.153 4.350 0.001 0.000 0.194 15 E C 2.157 178.657 176.600 -0.168 0.000 0.994 15 E CA 1.703 57.967 56.400 -0.228 0.000 0.801 15 E CB -0.043 29.538 29.700 -0.199 0.000 0.743 15 E HN 0.437 nan 8.360 nan 0.000 0.453 16 V N 0.961 120.768 119.914 -0.178 0.000 2.261 16 V HA -0.273 3.848 4.120 0.001 0.000 0.246 16 V C 2.394 178.359 176.094 -0.215 0.000 1.047 16 V CA 1.671 63.869 62.300 -0.171 0.000 1.015 16 V CB -0.487 31.238 31.823 -0.164 0.000 0.642 16 V HN 0.346 nan 8.190 nan 0.000 0.446 17 L N -0.094 120.955 121.223 -0.289 0.000 2.201 17 L HA -0.121 4.219 4.340 0.001 0.000 0.212 17 L C 2.568 179.363 176.870 -0.125 0.000 1.105 17 L CA 1.226 55.885 54.840 -0.302 0.000 0.775 17 L CB -0.595 41.211 42.059 -0.423 0.000 0.913 17 L HN 0.297 nan 8.230 nan 0.000 0.440 18 S N -0.142 115.480 115.700 -0.129 0.000 2.399 18 S HA -0.167 4.304 4.470 0.001 0.000 0.231 18 S C 1.918 176.493 174.600 -0.041 0.000 1.022 18 S CA 1.174 59.328 58.200 -0.076 0.000 0.983 18 S CB -0.080 63.063 63.200 -0.095 0.000 0.803 18 S HN 0.405 nan 8.310 nan 0.000 0.480 19 K N 0.056 120.432 120.400 -0.039 0.000 2.057 19 K HA -0.120 4.201 4.320 0.001 0.000 0.206 19 K C 2.013 178.636 176.600 0.038 0.000 1.050 19 K CA 1.414 57.695 56.287 -0.010 0.000 0.935 19 K CB -0.318 32.174 32.500 -0.014 0.000 0.715 19 K HN 0.462 nan 8.250 nan 0.000 0.439 20 Y N 2.582 122.855 120.300 -0.046 0.000 2.145 20 Y HA -0.224 4.326 4.550 0.001 0.000 0.286 20 Y C 1.789 177.721 175.900 0.054 0.000 1.145 20 Y CA 1.522 59.651 58.100 0.047 0.000 1.148 20 Y CB -0.238 38.218 38.460 -0.006 0.000 0.981 20 Y HN 0.052 nan 8.280 nan 0.000 0.507 21 N N 0.673 119.326 118.700 -0.078 0.000 2.084 21 N HA -0.210 4.531 4.740 0.001 0.000 0.190 21 N C 1.910 177.352 175.510 -0.113 0.000 1.030 21 N CA 1.692 54.667 53.050 -0.125 0.000 0.849 21 N CB -0.585 37.902 38.487 0.000 0.000 1.012 21 N HN 0.635 nan 8.380 nan 0.000 0.423 22 E N 0.266 120.426 120.200 -0.067 0.000 2.077 22 E HA -0.109 4.241 4.350 0.001 0.000 0.193 22 E C 1.939 178.506 176.600 -0.054 0.000 0.989 22 E CA 1.190 57.563 56.400 -0.045 0.000 0.800 22 E CB -0.277 29.405 29.700 -0.031 0.000 0.746 22 E HN 0.362 nan 8.360 nan 0.000 0.452 23 G N 0.189 108.945 108.800 -0.073 0.000 2.442 23 G HA2 -0.240 3.720 3.960 0.001 0.000 0.219 23 G HA3 -0.240 3.720 3.960 0.001 0.000 0.219 23 G C 1.497 176.348 174.900 -0.082 0.000 1.141 23 G CA 0.797 45.855 45.100 -0.070 0.000 0.763 23 G HN 0.428 nan 8.290 nan 0.000 0.554 24 G N 0.434 109.141 108.800 -0.156 0.000 2.394 24 G HA2 -0.153 3.807 3.960 0.001 0.000 0.215 24 G HA3 -0.153 3.807 3.960 0.001 0.000 0.215 24 G C 1.670 176.604 174.900 0.057 0.000 1.165 24 G CA 1.191 46.240 45.100 -0.086 0.000 0.784 24 G HN 0.533 nan 8.290 nan 0.000 0.535 25 K N 0.596 121.004 120.400 0.013 0.000 2.097 25 K HA -0.022 4.299 4.320 0.001 0.000 0.205 25 K C 2.077 178.707 176.600 0.049 0.000 1.050 25 K CA 1.137 57.449 56.287 0.042 0.000 0.938 25 K CB -0.126 32.384 32.500 0.018 0.000 0.718 25 K HN 0.198 nan 8.250 nan 0.000 0.442 26 K N -0.186 120.231 120.400 0.029 0.000 2.444 26 K HA 0.162 4.482 4.320 0.001 0.000 0.193 26 K C 0.172 176.800 176.600 0.047 0.000 1.024 26 K CA 0.470 56.775 56.287 0.031 0.000 1.077 26 K CB 0.494 32.999 32.500 0.008 0.000 0.833 26 K HN 0.298 nan 8.250 nan 0.000 0.517 27 A N 2.730 125.591 122.820 0.070 0.000 2.687 27 A HA -0.189 4.132 4.320 0.001 0.000 0.299 27 A C -0.477 177.120 177.584 0.022 0.000 1.497 27 A CA 1.137 53.225 52.037 0.084 0.000 0.751 27 A CB -1.655 17.428 19.000 0.139 0.000 1.048 27 A HN 0.415 nan 8.150 nan 0.000 0.464 28 D N -0.471 119.920 120.400 -0.013 0.000 2.421 28 D HA 0.486 5.127 4.640 0.001 0.000 0.254 28 D C 1.123 177.374 176.300 -0.081 0.000 1.238 28 D CA 0.318 54.294 54.000 -0.040 0.000 0.919 28 D CB 1.061 41.843 40.800 -0.031 0.000 1.152 28 D HN 0.506 nan 8.370 nan 0.000 0.552 29 S N 1.469 117.099 115.700 -0.116 0.000 2.447 29 S HA -0.172 4.298 4.470 0.001 0.000 0.233 29 S C 1.821 176.230 174.600 -0.319 0.000 1.006 29 S CA 1.463 59.529 58.200 -0.222 0.000 0.957 29 S CB -0.559 62.504 63.200 -0.230 0.000 0.773 29 S HN 0.528 nan 8.310 nan 0.000 0.507 30 T N 0.408 114.839 114.554 -0.205 0.000 2.881 30 T HA 0.138 4.489 4.350 0.001 0.000 0.270 30 T C 1.047 175.666 174.700 -0.136 0.000 1.068 30 T CA 0.432 62.424 62.100 -0.180 0.000 1.131 30 T CB -0.846 67.956 68.868 -0.110 0.000 0.871 30 T HN 0.465 nan 8.240 nan 0.000 0.479 34 P HA 0.021 nan 4.420 nan 0.000 0.223 34 P C 0.705 178.040 177.300 0.058 0.000 1.144 34 P CA 1.868 65.001 63.100 0.054 0.000 0.783 34 P CB 0.031 31.737 31.700 0.010 0.000 0.771 35 A N -2.075 120.771 122.820 0.045 0.000 2.119 35 A HA 0.019 4.339 4.320 0.001 0.000 0.217 35 A C 0.579 177.982 177.584 -0.302 0.000 1.153 35 A CA 0.669 52.590 52.037 -0.193 0.000 0.692 35 A CB -0.818 17.952 19.000 -0.383 0.000 0.799 35 A HN 0.100 nan 8.150 nan 0.000 0.458 36 F N -0.585 119.452 119.950 0.145 0.000 2.469 36 F HA 0.478 5.005 4.527 0.001 0.000 0.332 36 F C 0.876 176.749 175.800 0.122 0.000 1.103 36 F CA -0.709 57.388 58.000 0.161 0.000 0.979 36 F CB 1.609 40.767 39.000 0.263 0.000 1.137 36 F HN -0.064 nan 8.300 nan 0.000 0.463 37 S N 0.873 116.731 115.700 0.264 0.000 2.573 37 S HA 0.028 4.499 4.470 0.001 0.000 0.277 37 S C 1.381 176.083 174.600 0.170 0.000 1.346 37 S CA -0.015 58.286 58.200 0.169 0.000 1.034 37 S CB 0.581 63.855 63.200 0.123 0.000 0.879 37 S HN 0.801 nan 8.310 nan 0.000 0.528 38 S N 3.004 118.774 115.700 0.116 0.000 2.442 38 S HA -0.082 4.389 4.470 0.001 0.000 0.236 38 S C 1.196 175.830 174.600 0.057 0.000 1.007 38 S CA 0.625 58.877 58.200 0.088 0.000 0.965 38 S CB -0.244 62.994 63.200 0.063 0.000 0.773 38 S HN 0.785 nan 8.310 nan 0.000 0.504 39 Q N 0.942 120.778 119.800 0.061 0.000 2.319 39 Q HA 0.474 4.814 4.340 0.001 0.000 0.202 39 Q C 0.692 176.718 176.000 0.045 0.000 0.896 39 Q CA 0.329 56.158 55.803 0.043 0.000 0.942 39 Q CB 0.025 28.790 28.738 0.046 0.000 1.083 39 Q HN 0.704 nan 8.270 nan 0.000 0.510 40 A N 1.642 124.500 122.820 0.064 0.000 2.386 40 A HA 0.404 4.725 4.320 0.001 0.000 0.248 40 A C 0.541 178.096 177.584 -0.048 0.000 1.082 40 A CA 0.134 52.214 52.037 0.072 0.000 0.789 40 A CB 0.281 19.416 19.000 0.223 0.000 1.025 40 A HN 0.238 nan 8.150 nan 0.000 0.490 41 T N -0.941 113.581 114.554 -0.053 0.000 2.916 41 T HA 0.668 5.019 4.350 0.001 0.000 0.292 41 T C -0.504 174.039 174.700 -0.261 0.000 1.055 41 T CA -0.528 61.452 62.100 -0.201 0.000 1.009 41 T CB 1.190 70.000 68.868 -0.097 0.000 1.118 41 T HN 0.840 nan 8.240 nan 0.000 0.497 42 I N 1.540 121.808 120.570 -0.503 0.000 2.498 42 I HA 0.746 4.917 4.170 0.001 0.000 0.290 42 I C -1.962 173.774 176.117 -0.635 0.000 1.032 42 I CA -1.303 59.762 61.300 -0.391 0.000 1.073 42 I CB 1.202 38.993 38.000 -0.348 0.000 1.251 42 I HN 0.696 nan 8.210 nan 0.000 0.426 43 F N 4.745 124.688 119.950 -0.011 0.000 2.591 43 F HA 0.823 5.350 4.527 0.001 0.000 0.309 43 F C 0.335 175.993 175.800 -0.237 0.000 1.098 43 F CA -0.487 57.476 58.000 -0.062 0.000 0.937 43 F CB 2.206 41.157 39.000 -0.081 0.000 1.250 43 F HN 0.478 nan 8.300 nan 0.000 0.447 44 G N 0.536 109.242 108.800 -0.157 0.000 2.827 44 G HA2 0.654 4.614 3.960 0.001 0.000 0.296 44 G HA3 0.654 4.614 3.960 0.001 0.000 0.296 44 G C -2.168 172.612 174.900 -0.201 0.000 1.362 44 G CA -0.813 43.897 45.100 -0.649 0.000 0.809 44 G HN 0.446 nan 8.290 nan 0.000 0.522 45 V N 1.642 121.449 119.914 -0.178 0.000 2.459 45 V HA 0.416 4.537 4.120 0.001 0.000 0.295 45 V C -0.275 175.828 176.094 0.015 0.000 1.029 45 V CA -0.614 61.661 62.300 -0.040 0.000 0.874 45 V CB 1.363 33.175 31.823 -0.019 0.000 0.985 45 V HN 0.975 nan 8.190 nan 0.000 0.438 46 D N 3.611 124.036 120.400 0.042 0.000 2.440 46 D HA 0.111 4.751 4.640 0.001 0.000 0.269 46 D C 1.180 177.515 176.300 0.058 0.000 1.249 46 D CA -0.351 53.688 54.000 0.065 0.000 1.055 46 D CB 0.927 41.766 40.800 0.065 0.000 1.104 46 D HN 0.150 nan 8.370 nan 0.000 0.561 47 V N -0.308 119.643 119.914 0.063 0.000 2.594 47 V HA -0.147 3.973 4.120 0.001 0.000 0.253 47 V C 0.517 176.637 176.094 0.043 0.000 1.069 47 V CA 1.902 64.235 62.300 0.056 0.000 1.082 47 V CB -0.616 31.242 31.823 0.059 0.000 0.680 47 V HN 0.443 nan 8.190 nan 0.000 0.469 48 D N 0.744 121.166 120.400 0.038 0.000 2.370 48 D HA 0.094 4.734 4.640 0.001 0.000 0.230 48 D C 0.583 176.896 176.300 0.023 0.000 1.143 48 D CA 0.140 54.157 54.000 0.028 0.000 0.834 48 D CB -0.283 40.532 40.800 0.025 0.000 0.944 48 D HN 0.530 nan 8.370 nan 0.000 0.504 49 N N 0.629 119.344 118.700 0.026 0.000 2.741 49 N HA -0.182 4.558 4.740 0.001 0.000 0.251 49 N C -0.194 175.321 175.510 0.008 0.000 1.112 49 N CA 0.813 53.874 53.050 0.018 0.000 0.750 49 N CB -1.106 37.388 38.487 0.013 0.000 1.119 49 N HN 0.414 nan 8.380 nan 0.000 0.561 50 K N 0.504 120.912 120.400 0.014 0.000 2.110 50 K HA 0.379 4.700 4.320 0.001 0.000 0.263 50 K C 0.318 176.926 176.600 0.013 0.000 0.975 50 K CA -0.944 55.349 56.287 0.009 0.000 0.895 50 K CB 1.335 33.845 32.500 0.016 0.000 1.060 50 K HN -0.036 nan 8.250 nan 0.000 0.448 51 L N 1.870 123.094 121.223 0.002 0.000 2.559 51 L HA 0.020 4.360 4.340 0.001 0.000 0.274 51 L C -0.114 176.809 176.870 0.088 0.000 1.205 51 L CA 1.348 56.199 54.840 0.019 0.000 0.907 51 L CB 0.441 42.473 42.059 -0.045 0.000 1.153 51 L HN 0.598 nan 8.230 nan 0.000 0.490 52 T N 3.937 118.576 114.554 0.142 0.000 2.886 52 T HA 0.827 5.178 4.350 0.001 0.000 0.292 52 T C -0.253 174.563 174.700 0.193 0.000 1.012 52 T CA 0.218 62.406 62.100 0.148 0.000 0.982 52 T CB 0.901 69.828 68.868 0.099 0.000 1.018 52 T HN 1.177 nan 8.240 nan 0.000 0.451 53 G N 1.940 110.787 108.800 0.078 0.000 2.302 53 G HA2 0.530 4.491 3.960 0.001 0.000 0.264 53 G HA3 0.530 4.491 3.960 0.001 0.000 0.264 53 G C -0.062 174.621 174.900 -0.362 0.000 1.335 53 G CA 0.128 45.090 45.100 -0.229 0.000 0.982 53 G HN 1.859 nan 8.290 nan 0.000 0.473 54 G N -1.076 107.208 108.800 -0.859 0.000 2.366 54 G HA2 0.547 4.508 3.960 0.001 0.000 0.190 54 G HA3 0.547 4.508 3.960 0.001 0.000 0.190 54 G C -3.263 171.346 174.900 -0.485 0.000 1.299 54 G CA 0.426 45.221 45.100 -0.509 0.000 1.056 54 G HN 0.995 nan 8.290 nan 0.000 0.468 55 P HA 0.265 nan 4.420 nan 0.000 0.267 55 P C 0.959 178.027 177.300 -0.388 0.000 1.200 55 P CA -0.262 62.681 63.100 -0.263 0.000 0.772 55 P CB 0.620 32.216 31.700 -0.174 0.000 0.855 56 I N 2.347 122.652 120.570 -0.442 0.000 2.530 56 I HA -0.244 3.926 4.170 0.001 0.000 0.257 56 I C 2.019 177.498 176.117 -1.065 0.000 1.179 56 I CA 1.578 62.425 61.300 -0.754 0.000 1.440 56 I CB -0.665 36.855 38.000 -0.800 0.000 1.087 56 I HN 0.319 nan 8.210 nan 0.000 0.440 57 Q N 0.666 120.068 119.800 -0.663 0.000 2.234 57 Q HA -0.136 4.204 4.340 0.001 0.000 0.206 57 Q C 2.211 177.976 176.000 -0.391 0.000 0.980 57 Q CA 1.928 57.453 55.803 -0.463 0.000 0.869 57 Q CB -0.964 27.686 28.738 -0.145 0.000 0.912 57 Q HN 0.528 nan 8.270 nan 0.000 0.436 58 G N 0.402 108.970 108.800 -0.386 0.000 2.432 58 G HA2 -0.245 3.716 3.960 0.001 0.000 0.219 58 G HA3 -0.245 3.716 3.960 0.001 0.000 0.219 58 G C 1.290 175.981 174.900 -0.348 0.000 1.135 58 G CA 0.913 45.832 45.100 -0.303 0.000 0.767 58 G HN 0.435 nan 8.290 nan 0.000 0.550 59 L N -0.128 120.791 121.223 -0.507 0.000 2.027 59 L HA 0.123 4.464 4.340 0.001 0.000 0.206 59 L C 2.506 179.193 176.870 -0.304 0.000 1.074 59 L CA 1.526 56.076 54.840 -0.483 0.000 0.745 59 L CB -0.733 40.969 42.059 -0.595 0.000 0.898 59 L HN 0.162 nan 8.230 nan 0.000 0.433 60 F N 0.347 120.121 119.950 -0.294 0.000 2.126 60 F HA -0.195 4.333 4.527 0.001 0.000 0.299 60 F C 2.394 178.070 175.800 -0.205 0.000 1.096 60 F CA 1.132 58.993 58.000 -0.232 0.000 1.255 60 F CB -1.569 37.321 39.000 -0.182 0.000 0.997 60 F HN 0.201 nan 8.300 nan 0.000 0.479 61 D N 0.218 120.604 120.400 -0.025 0.000 2.097 61 D HA -0.128 4.512 4.640 0.001 0.000 0.195 61 D C 2.610 178.843 176.300 -0.112 0.000 0.989 61 D CA 1.131 55.094 54.000 -0.061 0.000 0.827 61 D CB -0.650 40.106 40.800 -0.074 0.000 0.966 61 D HN 0.092 nan 8.370 nan 0.000 0.456 62 V N 1.432 121.229 119.914 -0.195 0.000 2.332 62 V HA -0.223 3.898 4.120 0.001 0.000 0.248 62 V C 2.427 178.294 176.094 -0.379 0.000 1.055 62 V CA 0.999 63.138 62.300 -0.269 0.000 1.038 62 V CB -0.231 31.360 31.823 -0.387 0.000 0.651 62 V HN 0.188 nan 8.190 nan 0.000 0.450 63 I N 0.134 120.435 120.570 -0.447 0.000 2.179 63 I HA -0.179 3.991 4.170 0.001 0.000 0.242 63 I C 2.230 178.267 176.117 -0.134 0.000 1.088 63 I CA 1.743 62.791 61.300 -0.420 0.000 1.357 63 I CB -1.189 36.645 38.000 -0.277 0.000 1.051 63 I HN 0.360 nan 8.210 nan 0.000 0.409 64 D N 0.221 120.568 120.400 -0.089 0.000 2.194 64 D HA -0.073 4.567 4.640 0.001 0.000 0.204 64 D C 1.776 178.063 176.300 -0.022 0.000 0.964 64 D CA 0.991 54.969 54.000 -0.038 0.000 0.846 64 D CB -0.114 40.667 40.800 -0.031 0.000 0.962 64 D HN 0.483 nan 8.370 nan 0.000 0.490 65 N N -0.871 117.811 118.700 -0.030 0.000 2.414 65 N HA 0.022 4.763 4.740 0.001 0.000 0.177 65 N C 1.467 176.972 175.510 -0.008 0.000 1.062 65 N CA 0.057 53.100 53.050 -0.012 0.000 0.890 65 N CB 1.223 39.703 38.487 -0.012 0.000 1.070 65 N HN -0.085 nan 8.380 nan 0.000 0.454 66 V N 0.093 120.013 119.914 0.010 0.000 2.806 66 V HA 0.190 4.311 4.120 0.001 0.000 0.239 66 V C 0.213 176.319 176.094 0.021 0.000 1.113 66 V CA 0.378 62.713 62.300 0.058 0.000 1.137 66 V CB -0.106 31.815 31.823 0.163 0.000 0.865 66 V HN 0.042 nan 8.190 nan 0.000 0.482 67 F N 1.161 120.998 119.950 -0.189 0.000 2.490 67 F HA 0.362 4.889 4.527 0.001 0.000 0.336 67 F C 0.787 176.359 175.800 -0.380 0.000 1.178 67 F CA -0.561 57.324 58.000 -0.193 0.000 1.301 67 F CB -0.071 38.902 39.000 -0.044 0.000 1.175 67 F HN 0.164 nan 8.300 nan 0.000 0.593 68 H N 0.791 119.950 119.070 0.149 0.000 2.621 68 H HA 0.310 4.866 4.556 0.001 0.000 0.360 68 H C -2.303 173.067 175.328 0.070 0.000 1.163 68 H CA -2.225 53.870 56.048 0.079 0.000 1.194 68 H CB 1.246 31.019 29.762 0.018 0.000 1.649 68 H HN 0.141 nan 8.280 nan 0.000 0.532 69 P HA -0.007 nan 4.420 nan 0.000 0.262 69 P C -0.423 176.928 177.300 0.084 0.000 1.182 69 P CA 0.401 63.567 63.100 0.109 0.000 0.761 69 P CB 0.502 32.248 31.700 0.078 0.000 0.795 70 S N 5.180 120.918 115.700 0.064 0.000 2.130 70 S HA 0.222 4.693 4.470 0.001 0.000 0.165 70 S C -1.462 173.154 174.600 0.028 0.000 1.677 70 S CA -0.940 57.284 58.200 0.039 0.000 1.227 70 S CB 0.637 63.860 63.200 0.038 0.000 1.115 70 S HN 0.427 nan 8.310 nan 0.000 0.452 71 P HA -0.136 nan 4.420 nan 0.000 0.217 71 P C 0.790 178.095 177.300 0.009 0.000 1.148 71 P CA 1.238 64.345 63.100 0.013 0.000 0.828 71 P CB 0.283 31.988 31.700 0.007 0.000 0.783 72 E N -0.447 119.756 120.200 0.005 0.000 2.489 72 E HA 0.163 4.514 4.350 0.001 0.000 0.193 72 E C 1.010 177.615 176.600 0.008 0.000 1.057 72 E CA -0.161 56.241 56.400 0.002 0.000 0.866 72 E CB -0.551 29.145 29.700 -0.007 0.000 0.916 72 E HN 0.188 nan 8.360 nan 0.000 0.500 73 A N 1.699 124.529 122.820 0.018 0.000 2.540 73 A HA 0.077 4.398 4.320 0.001 0.000 0.239 73 A C 0.320 177.924 177.584 0.032 0.000 1.061 73 A CA 0.511 52.567 52.037 0.032 0.000 0.758 73 A CB 0.248 19.279 19.000 0.052 0.000 0.991 73 A HN -0.071 nan 8.150 nan 0.000 0.502 74 K N 0.897 121.320 120.400 0.038 0.000 2.507 74 K HA 0.585 4.905 4.320 0.001 0.000 0.251 74 K C -0.752 175.880 176.600 0.053 0.000 0.943 74 K CA -0.325 55.983 56.287 0.036 0.000 0.794 74 K CB 2.266 34.780 32.500 0.024 0.000 1.188 74 K HN 0.867 nan 8.250 nan 0.000 0.428 75 A N 1.600 124.453 122.820 0.056 0.000 2.337 75 A HA 0.901 5.221 4.320 0.001 0.000 0.331 75 A C -1.247 176.375 177.584 0.064 0.000 1.137 75 A CA -0.652 51.431 52.037 0.077 0.000 0.807 75 A CB 1.598 20.650 19.000 0.087 0.000 1.250 75 A HN 0.672 nan 8.150 nan 0.000 0.468 76 A N 1.365 124.229 122.820 0.074 0.000 2.375 76 A HA 0.628 4.948 4.320 0.001 0.000 0.295 76 A C -0.718 176.908 177.584 0.071 0.000 1.066 76 A CA -0.364 51.712 52.037 0.065 0.000 0.722 76 A CB 0.483 19.518 19.000 0.059 0.000 1.206 76 A HN 0.700 nan 8.150 nan 0.000 0.435 77 I N 3.478 124.084 120.570 0.059 0.000 2.243 77 I HA 0.144 4.314 4.170 0.001 0.000 0.297 77 I C 1.545 177.714 176.117 0.087 0.000 1.161 77 I CA -0.100 61.229 61.300 0.049 0.000 1.298 77 I CB 0.940 38.933 38.000 -0.012 0.000 1.475 77 I HN 0.815 nan 8.210 nan 0.000 0.561 78 A N 6.413 129.288 122.820 0.091 0.000 1.933 78 A HA -0.048 4.273 4.320 0.001 0.000 0.218 78 A C 1.303 178.962 177.584 0.124 0.000 1.175 78 A CA 1.151 53.248 52.037 0.101 0.000 0.628 78 A CB 0.062 19.121 19.000 0.097 0.000 0.814 78 A HN 0.714 nan 8.150 nan 0.000 0.444 79 R N -1.097 119.486 120.500 0.140 0.000 2.561 79 R HA 0.577 4.918 4.340 0.001 0.000 0.266 79 R C -2.333 174.059 176.300 0.154 0.000 1.091 79 R CA -0.536 55.660 56.100 0.161 0.000 0.927 79 R CB 0.961 31.361 30.300 0.166 0.000 1.240 79 R HN 0.201 nan 8.270 nan 0.000 0.449 80 I N 3.223 123.911 120.570 0.196 0.000 2.468 80 I HA 0.275 4.445 4.170 0.001 0.000 0.285 80 I C -1.109 175.132 176.117 0.207 0.000 1.039 80 I CA -0.906 60.471 61.300 0.128 0.000 1.074 80 I CB 2.138 40.147 38.000 0.015 0.000 1.228 80 I HN 0.479 nan 8.210 nan 0.000 0.436 81 D N 7.222 127.704 120.400 0.135 0.000 2.233 81 D HA 0.599 5.240 4.640 0.001 0.000 0.240 81 D C -0.519 175.845 176.300 0.107 0.000 1.074 81 D CA 0.097 54.194 54.000 0.162 0.000 0.838 81 D CB 1.711 42.579 40.800 0.112 0.000 1.124 81 D HN 0.289 nan 8.370 nan 0.000 0.475 82 I N 2.126 122.799 120.570 0.172 0.000 2.447 82 I HA 0.386 4.557 4.170 0.001 0.000 0.287 82 I C -0.851 175.361 176.117 0.159 0.000 1.023 82 I CA -0.975 60.367 61.300 0.071 0.000 1.083 82 I CB 2.043 39.968 38.000 -0.125 0.000 1.245 82 I HN -0.069 nan 8.210 nan 0.000 0.434 83 V N 5.449 125.460 119.914 0.162 0.000 2.462 83 V HA 0.600 4.720 4.120 0.001 0.000 0.288 83 V C 0.808 177.004 176.094 0.171 0.000 1.020 83 V CA -0.048 62.344 62.300 0.153 0.000 0.857 83 V CB 0.749 32.641 31.823 0.115 0.000 1.013 83 V HN 1.126 nan 8.190 nan 0.000 0.431 84 G N 5.159 114.057 108.800 0.163 0.000 2.665 84 G HA2 -0.402 3.558 3.960 0.001 0.000 0.326 84 G HA3 -0.402 3.558 3.960 0.001 0.000 0.326 84 G C 1.142 176.143 174.900 0.170 0.000 1.231 84 G CA 1.377 46.558 45.100 0.135 0.000 0.992 84 G HN 1.396 nan 8.290 nan 0.000 0.549 85 T N -0.693 113.905 114.554 0.074 0.000 3.148 85 T HA 0.630 4.981 4.350 0.001 0.000 0.253 85 T C 0.706 175.458 174.700 0.087 0.000 1.134 85 T CA 1.544 63.611 62.100 -0.056 0.000 1.051 85 T CB 0.076 68.883 68.868 -0.102 0.000 0.959 85 T HN 1.930 nan 8.240 nan 0.000 0.525 86 A N 0.382 123.382 122.820 0.301 0.000 2.374 86 A HA 0.947 5.268 4.320 0.001 0.000 0.317 86 A C -0.401 177.392 177.584 0.349 0.000 1.094 86 A CA -0.649 51.585 52.037 0.327 0.000 0.765 86 A CB 1.629 20.731 19.000 0.168 0.000 1.268 86 A HN 0.875 nan 8.150 nan 0.000 0.438 87 A N 0.314 123.283 122.820 0.249 0.000 2.594 87 A HA 0.843 5.163 4.320 0.001 0.000 0.295 87 A C -0.600 177.013 177.584 0.048 0.000 1.071 87 A CA 0.039 52.089 52.037 0.022 0.000 0.685 87 A CB 1.378 20.150 19.000 -0.379 0.000 1.285 87 A HN 1.915 nan 8.150 nan 0.000 0.405 88 S N -0.203 115.519 115.700 0.036 0.000 2.538 88 S HA 0.828 5.299 4.470 0.001 0.000 0.288 88 S C -0.625 174.036 174.600 0.102 0.000 1.108 88 S CA 0.255 58.511 58.200 0.093 0.000 0.971 88 S CB 1.370 64.627 63.200 0.096 0.000 1.041 88 S HN 2.263 nan 8.310 nan 0.000 0.483 89 A N 3.687 126.615 122.820 0.180 0.000 2.475 89 A HA 0.843 5.164 4.320 0.001 0.000 0.301 89 A C -0.759 177.031 177.584 0.342 0.000 1.059 89 A CA -0.871 51.269 52.037 0.171 0.000 0.710 89 A CB 1.534 20.526 19.000 -0.014 0.000 1.288 89 A HN 0.860 nan 8.150 nan 0.000 0.408 90 R N 1.740 122.396 120.500 0.260 0.000 2.437 90 R HA 0.731 5.071 4.340 0.001 0.000 0.310 90 R C -1.755 174.617 176.300 0.120 0.000 0.955 90 R CA -0.438 55.768 56.100 0.177 0.000 0.851 90 R CB 0.799 31.209 30.300 0.184 0.000 1.161 90 R HN 0.670 nan 8.270 nan 0.000 0.446 91 I N 3.420 124.070 120.570 0.134 0.000 2.466 91 I HA 0.281 4.452 4.170 0.001 0.000 0.289 91 I C -1.040 175.161 176.117 0.139 0.000 1.026 91 I CA -0.928 60.471 61.300 0.165 0.000 1.078 91 I CB 2.304 40.470 38.000 0.277 0.000 1.249 91 I HN 0.581 nan 8.210 nan 0.000 0.429 92 D N 3.970 124.441 120.400 0.119 0.000 2.192 92 D HA 0.561 5.202 4.640 0.001 0.000 0.246 92 D C -0.830 175.557 176.300 0.145 0.000 1.042 92 D CA -0.035 54.039 54.000 0.125 0.000 0.847 92 D CB 1.932 42.775 40.800 0.072 0.000 1.186 92 D HN 0.374 nan 8.370 nan 0.000 0.461 93 T N 1.615 116.279 114.554 0.184 0.000 2.928 93 T HA 0.369 4.720 4.350 0.001 0.000 0.296 93 T C -1.110 173.667 174.700 0.128 0.000 1.000 93 T CA -0.910 61.297 62.100 0.180 0.000 0.989 93 T CB 1.294 70.322 68.868 0.267 0.000 1.005 93 T HN 0.139 nan 8.240 nan 0.000 0.442 94 D N 2.067 122.507 120.400 0.066 0.000 2.193 94 D HA 0.333 4.974 4.640 0.001 0.000 0.249 94 D C 0.012 176.330 176.300 0.029 0.000 1.034 94 D CA -0.171 53.840 54.000 0.018 0.000 0.902 94 D CB 0.910 41.707 40.800 -0.005 0.000 1.182 94 D HN 0.541 nan 8.370 nan 0.000 0.436 95 D N 0.968 121.366 120.400 -0.004 0.000 2.697 95 D HA -0.226 4.415 4.640 0.001 0.000 0.238 95 D C -0.209 176.096 176.300 0.007 0.000 1.152 95 D CA 0.474 54.463 54.000 -0.019 0.000 0.666 95 D CB -1.060 39.726 40.800 -0.023 0.000 1.037 95 D HN 0.363 nan 8.370 nan 0.000 0.423 96 I N -0.311 120.287 120.570 0.046 0.000 2.359 96 I HA 0.137 4.308 4.170 0.001 0.000 0.284 96 I C 0.327 176.414 176.117 -0.050 0.000 1.018 96 I CA -0.065 61.281 61.300 0.076 0.000 1.173 96 I CB 0.788 38.930 38.000 0.237 0.000 1.326 96 I HN 0.075 nan 8.210 nan 0.000 0.462 97 S N 5.257 120.869 115.700 -0.147 0.000 3.521 97 S HA -0.206 4.265 4.470 0.001 0.000 0.362 97 S C 1.136 175.542 174.600 -0.323 0.000 1.044 97 S CA 1.116 59.158 58.200 -0.263 0.000 1.091 97 S CB -1.411 61.355 63.200 -0.724 0.000 0.908 97 S HN 1.497 nan 8.310 nan 0.000 0.473 98 G N -1.571 107.060 108.800 -0.283 0.000 2.176 98 G HA2 -0.289 3.671 3.960 0.001 0.000 0.253 98 G HA3 -0.289 3.671 3.960 0.001 0.000 0.253 98 G C -0.060 174.502 174.900 -0.563 0.000 0.979 98 G CA 0.305 45.152 45.100 -0.422 0.000 0.641 98 G HN 0.646 nan 8.290 nan 0.000 0.530 99 F N -0.290 119.505 119.950 -0.257 0.000 2.541 99 F HA 0.825 5.353 4.527 0.001 0.000 0.331 99 F C 0.639 176.197 175.800 -0.403 0.000 1.057 99 F CA -1.068 56.687 58.000 -0.408 0.000 0.975 99 F CB 1.615 40.185 39.000 -0.716 0.000 1.246 99 F HN 0.117 nan 8.300 nan 0.000 0.484 100 R N 1.442 121.791 120.500 -0.252 0.000 2.476 100 R HA 0.632 4.972 4.340 0.001 0.000 0.305 100 R C -2.227 173.960 176.300 -0.188 0.000 0.965 100 R CA -0.304 55.694 56.100 -0.170 0.000 0.867 100 R CB 0.739 30.969 30.300 -0.118 0.000 1.176 100 R HN 0.505 nan 8.270 nan 0.000 0.447 101 F N 1.147 121.237 119.950 0.235 0.000 2.561 101 F HA 0.488 5.016 4.527 0.001 0.000 0.321 101 F C 0.030 176.005 175.800 0.291 0.000 1.065 101 F CA -0.660 57.514 58.000 0.290 0.000 0.934 101 F CB 2.800 41.912 39.000 0.187 0.000 1.215 101 F HN 0.328 nan 8.300 nan 0.000 0.471 102 T N 1.829 116.697 114.554 0.523 0.000 2.792 102 T HA 0.406 4.757 4.350 0.001 0.000 0.280 102 T C -1.240 173.493 174.700 0.054 0.000 0.990 102 T CA -0.762 61.474 62.100 0.226 0.000 0.960 102 T CB 0.956 69.934 68.868 0.183 0.000 0.939 102 T HN 0.291 nan 8.240 nan 0.000 0.439 103 D N 1.878 122.222 120.400 -0.093 0.000 2.248 103 D HA 0.515 5.156 4.640 0.001 0.000 0.246 103 D C -0.841 175.181 176.300 -0.463 0.000 1.027 103 D CA -0.315 53.561 54.000 -0.206 0.000 0.853 103 D CB 1.511 42.249 40.800 -0.104 0.000 1.243 103 D HN 0.304 nan 8.370 nan 0.000 0.462 104 F N 1.081 120.928 119.950 -0.172 0.000 2.507 104 F HA 0.477 5.005 4.527 0.001 0.000 0.325 104 F C -0.343 175.274 175.800 -0.304 0.000 1.116 104 F CA -0.845 57.099 58.000 -0.093 0.000 0.930 104 F CB 1.172 40.163 39.000 -0.016 0.000 1.146 104 F HN 0.093 nan 8.300 nan 0.000 0.447 105 F N 1.720 121.772 119.950 0.169 0.000 2.520 105 F HA 0.458 4.986 4.527 0.001 0.000 0.322 105 F C -0.093 175.746 175.800 0.065 0.000 1.103 105 F CA -1.020 57.016 58.000 0.060 0.000 0.926 105 F CB 1.405 40.366 39.000 -0.064 0.000 1.154 105 F HN 0.284 nan 8.300 nan 0.000 0.453 106 N N 3.179 122.012 118.700 0.222 0.000 2.419 106 N HA 0.654 5.395 4.740 0.001 0.000 0.277 106 N C -1.288 174.325 175.510 0.173 0.000 1.006 106 N CA -0.385 52.764 53.050 0.165 0.000 0.923 106 N CB 1.520 40.081 38.487 0.124 0.000 1.140 106 N HN 0.407 nan 8.380 nan 0.000 0.488 107 L N 1.838 123.165 121.223 0.173 0.000 2.370 107 L HA 0.638 4.978 4.340 0.001 0.000 0.266 107 L C -0.476 176.601 176.870 0.344 0.000 1.002 107 L CA -0.530 54.445 54.840 0.225 0.000 0.818 107 L CB 1.871 44.042 42.059 0.187 0.000 1.325 107 L HN 0.233 nan 8.230 nan 0.000 0.418 108 L N 1.298 122.701 121.223 0.300 0.000 2.371 108 L HA 0.540 4.880 4.340 0.001 0.000 0.262 108 L C -0.360 176.433 176.870 -0.128 0.000 1.006 108 L CA -0.777 54.148 54.840 0.141 0.000 0.818 108 L CB 2.283 44.368 42.059 0.043 0.000 1.354 108 L HN 0.502 nan 8.230 nan 0.000 0.415 109 K N 2.060 122.061 120.400 -0.666 0.000 2.231 109 K HA 0.424 4.745 4.320 0.001 0.000 0.275 109 K C -1.336 174.980 176.600 -0.474 0.000 1.105 109 K CA -0.342 55.330 56.287 -1.027 0.000 0.931 109 K CB 0.633 32.176 32.500 -1.593 0.000 1.296 109 K HN 0.317 nan 8.250 nan 0.000 0.446 110 V N 4.734 124.470 119.914 -0.297 0.000 2.370 110 V HA 0.107 4.228 4.120 0.001 0.000 0.279 110 V C 0.027 176.031 176.094 -0.150 0.000 1.029 110 V CA -0.583 61.617 62.300 -0.168 0.000 0.870 110 V CB 1.048 32.818 31.823 -0.088 0.000 0.984 110 V HN 0.915 nan 8.190 nan 0.000 0.451 111 E N 3.874 123.997 120.200 -0.128 0.000 2.228 111 E HA -0.287 4.064 4.350 0.001 0.000 0.213 111 E C 1.239 177.771 176.600 -0.112 0.000 1.282 111 E CA 0.531 56.872 56.400 -0.098 0.000 0.707 111 E CB -1.297 28.365 29.700 -0.063 0.000 1.150 111 E HN 1.467 nan 8.360 nan 0.000 0.362 112 G N -0.157 108.546 108.800 -0.162 0.000 2.184 112 G HA2 -0.360 3.601 3.960 0.001 0.000 0.264 112 G HA3 -0.360 3.601 3.960 0.001 0.000 0.264 112 G C 0.116 174.906 174.900 -0.183 0.000 0.975 112 G CA 0.982 45.986 45.100 -0.161 0.000 0.642 112 G HN 0.247 nan 8.290 nan 0.000 0.536 113 K N -0.754 119.520 120.400 -0.211 0.000 2.471 113 K HA 0.515 4.836 4.320 0.001 0.000 0.252 113 K C -0.572 175.921 176.600 -0.178 0.000 0.938 113 K CA -0.705 55.499 56.287 -0.139 0.000 0.796 113 K CB 1.000 33.469 32.500 -0.050 0.000 1.161 113 K HN 0.226 nan 8.250 nan 0.000 0.425 114 W N 1.729 122.995 121.300 -0.056 0.000 2.253 114 W HA 0.275 4.935 4.660 0.001 0.000 0.322 114 W C 0.632 177.100 176.519 -0.086 0.000 1.342 114 W CA 0.303 57.604 57.345 -0.073 0.000 1.218 114 W CB 1.148 30.547 29.460 -0.101 0.000 1.205 114 W HN 0.283 nan 8.180 nan 0.000 0.551 115 T N 2.560 117.222 114.554 0.182 0.000 2.933 115 T HA 0.435 4.786 4.350 0.001 0.000 0.305 115 T C -1.137 173.605 174.700 0.070 0.000 1.092 115 T CA -0.700 61.442 62.100 0.070 0.000 1.008 115 T CB 0.822 69.720 68.868 0.050 0.000 1.102 115 T HN 0.069 nan 8.240 nan 0.000 0.469 116 V N 5.792 125.689 119.914 -0.029 0.000 2.488 116 V HA 0.210 4.330 4.120 0.001 0.000 0.277 116 V C 1.520 177.712 176.094 0.162 0.000 1.046 116 V CA 0.127 62.439 62.300 0.021 0.000 0.986 116 V CB 1.113 32.814 31.823 -0.204 0.000 0.989 116 V HN 0.835 nan 8.190 nan 0.000 0.475 117 V N 1.528 121.543 119.914 0.168 0.000 3.621 117 V HA 0.406 4.527 4.120 0.001 0.000 0.263 117 V C 0.623 176.812 176.094 0.158 0.000 1.272 117 V CA 0.645 63.039 62.300 0.157 0.000 1.080 117 V CB 0.712 32.603 31.823 0.114 0.000 0.816 117 V HN 0.724 nan 8.190 nan 0.000 0.451 118 S N 0.514 116.317 115.700 0.171 0.000 2.603 118 S HA 0.492 4.963 4.470 0.001 0.000 0.274 118 S C -1.109 173.547 174.600 0.093 0.000 1.168 118 S CA -0.664 57.614 58.200 0.131 0.000 0.963 118 S CB 1.747 65.018 63.200 0.118 0.000 1.078 118 S HN 0.548 nan 8.310 nan 0.000 0.477 119 K N 5.347 125.754 120.400 0.011 0.000 2.221 119 K HA 0.707 5.028 4.320 0.001 0.000 0.258 119 K C -0.506 176.035 176.600 -0.099 0.000 0.944 119 K CA -0.847 55.299 56.287 -0.235 0.000 0.823 119 K CB 0.921 33.233 32.500 -0.313 0.000 1.113 119 K HN 0.781 nan 8.250 nan 0.000 0.431 120 I N 0.735 121.248 120.570 -0.095 0.000 2.957 120 I HA 0.677 4.847 4.170 0.001 0.000 0.310 120 I C -1.436 174.718 176.117 0.062 0.000 1.063 120 I CA -1.148 60.166 61.300 0.023 0.000 1.033 120 I CB 1.805 39.840 38.000 0.059 0.000 1.230 120 I HN 0.709 nan 8.210 nan 0.000 0.447 121 Y N 0.262 120.569 120.300 0.013 0.000 2.581 121 Y HA 0.678 5.229 4.550 0.001 0.000 0.337 121 Y C -1.484 174.517 175.900 0.168 0.000 1.108 121 Y CA -1.234 56.890 58.100 0.039 0.000 1.033 121 Y CB 0.768 39.189 38.460 -0.065 0.000 1.318 121 Y HN 0.820 nan 8.280 nan 0.000 0.459 122 H N 0.443 119.626 119.070 0.189 0.000 2.489 122 H HA 0.645 5.202 4.556 0.001 0.000 0.343 122 H C -1.252 174.268 175.328 0.320 0.000 1.086 122 H CA -0.534 55.587 56.048 0.123 0.000 1.198 122 H CB 1.923 31.674 29.762 -0.018 0.000 1.490 122 H HN 0.846 nan 8.280 nan 0.000 0.504 123 T N 5.762 120.153 114.554 -0.272 0.000 2.733 123 T HA 0.174 4.525 4.350 0.001 0.000 0.294 123 T C -0.138 174.220 174.700 -0.570 0.000 0.956 123 T CA -0.610 61.376 62.100 -0.189 0.000 0.987 123 T CB -0.099 68.787 68.868 0.031 0.000 0.920 123 T HN 0.537 nan 8.240 nan 0.000 0.470 124 H N 4.012 122.920 119.070 -0.270 0.000 2.615 124 H HA 0.202 4.759 4.556 0.001 0.000 0.363 124 H C -1.874 173.415 175.328 -0.065 0.000 1.148 124 H CA -1.513 54.477 56.048 -0.097 0.000 1.401 124 H CB 0.706 30.475 29.762 0.012 0.000 1.461 124 H HN 0.412 nan 8.280 nan 0.000 0.588 125 P HA 0.011 nan 4.420 nan 0.000 0.272 125 P C -0.258 177.067 177.300 0.042 0.000 1.223 125 P CA -0.280 62.856 63.100 0.061 0.000 0.784 125 P CB 0.832 32.575 31.700 0.071 0.000 0.923 126 S N 0.000 115.702 115.700 0.003 0.000 2.498 126 S HA 0.000 4.471 4.470 0.001 0.000 0.327 126 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 126 S CB 0.000 63.159 63.200 -0.068 0.000 0.593 126 S HN 0.000 nan 8.310 nan 0.000 0.517