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 1j40_1_E DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.099 176.094 0.009 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 2 L N 3.381 124.617 121.223 0.021 0.000 2.319 2 L HA 0.518 4.858 4.340 0.000 0.000 0.280 2 L C 0.881 177.763 176.870 0.020 0.000 1.099 2 L CA 0.078 54.938 54.840 0.033 0.000 0.828 2 L CB 1.438 43.535 42.059 0.064 0.000 1.150 2 L HN 0.888 nan 8.230 nan 0.000 0.442 3 S N 3.016 118.724 115.700 0.013 0.000 2.614 3 S HA 0.336 4.806 4.470 0.000 0.000 0.265 3 S C -1.816 172.787 174.600 0.005 0.000 1.303 3 S CA -1.188 57.016 58.200 0.006 0.000 1.000 3 S CB 1.114 64.315 63.200 0.002 0.000 0.935 3 S HN 0.386 nan 8.310 nan 0.000 0.551 4 P HA -0.100 nan 4.420 nan 0.000 0.216 4 P C 1.574 178.872 177.300 -0.004 0.000 1.153 4 P CA 2.060 65.159 63.100 -0.001 0.000 0.858 4 P CB -0.323 31.376 31.700 -0.002 0.000 0.789 5 A N -0.136 122.681 122.820 -0.004 0.000 1.902 5 A HA -0.224 4.096 4.320 0.000 0.000 0.217 5 A C 2.048 179.628 177.584 -0.007 0.000 1.181 5 A CA 2.030 54.063 52.037 -0.006 0.000 0.623 5 A CB -1.389 17.607 19.000 -0.007 0.000 0.818 5 A HN 0.101 nan 8.150 nan 0.000 0.443 6 D N -0.099 120.300 120.400 -0.002 0.000 2.123 6 D HA -0.143 4.497 4.640 0.000 0.000 0.196 6 D C 1.927 178.218 176.300 -0.014 0.000 0.992 6 D CA 1.501 55.502 54.000 0.002 0.000 0.833 6 D CB -0.267 40.546 40.800 0.022 0.000 0.954 6 D HN 0.510 nan 8.370 nan 0.000 0.455 7 K N 0.055 120.447 120.400 -0.014 0.000 2.057 7 K HA -0.073 4.247 4.320 0.000 0.000 0.207 7 K C 2.235 178.810 176.600 -0.043 0.000 1.049 7 K CA 1.194 57.461 56.287 -0.034 0.000 0.931 7 K CB -0.197 32.293 32.500 -0.016 0.000 0.714 7 K HN 0.031 nan 8.250 nan 0.000 0.440 8 T N 1.214 115.754 114.554 -0.025 0.000 2.684 8 T HA -0.137 4.213 4.350 0.000 0.000 0.267 8 T C 1.508 176.197 174.700 -0.018 0.000 1.036 8 T CA 1.681 63.769 62.100 -0.019 0.000 1.148 8 T CB -0.383 68.479 68.868 -0.011 0.000 0.863 8 T HN 0.346 nan 8.240 nan 0.000 0.436 9 N N 0.291 118.981 118.700 -0.017 0.000 2.120 9 N HA -0.075 4.665 4.740 0.000 0.000 0.188 9 N C 1.864 177.367 175.510 -0.011 0.000 1.024 9 N CA 0.849 53.894 53.050 -0.008 0.000 0.852 9 N CB -0.174 38.309 38.487 -0.006 0.000 1.003 9 N HN 0.117 nan 8.380 nan 0.000 0.424 10 V N 1.583 121.460 119.914 -0.062 0.000 2.358 10 V HA -0.200 3.920 4.120 0.000 0.000 0.246 10 V C 2.065 178.104 176.094 -0.092 0.000 1.047 10 V CA 1.579 63.792 62.300 -0.145 0.000 1.035 10 V CB -0.354 31.234 31.823 -0.391 0.000 0.658 10 V HN 0.256 nan 8.190 nan 0.000 0.452 11 K N 0.124 120.478 120.400 -0.078 0.000 2.057 11 K HA -0.121 4.199 4.320 0.000 0.000 0.207 11 K C 2.301 178.920 176.600 0.031 0.000 1.049 11 K CA 1.460 57.733 56.287 -0.022 0.000 0.931 11 K CB -0.386 32.095 32.500 -0.032 0.000 0.714 11 K HN 0.474 nan 8.250 nan 0.000 0.440 12 A N 1.419 124.252 122.820 0.022 0.000 1.873 12 A HA -0.099 4.221 4.320 0.000 0.000 0.215 12 A C 2.350 179.970 177.584 0.060 0.000 1.186 12 A CA 1.856 53.914 52.037 0.034 0.000 0.616 12 A CB -0.651 18.363 19.000 0.023 0.000 0.823 12 A HN 0.332 nan 8.150 nan 0.000 0.442 13 A N -1.745 121.129 122.820 0.089 0.000 1.872 13 A HA -0.134 4.186 4.320 0.000 0.000 0.214 13 A C 2.160 179.845 177.584 0.169 0.000 1.187 13 A CA 1.210 53.327 52.037 0.134 0.000 0.614 13 A CB -0.888 18.217 19.000 0.175 0.000 0.826 13 A HN 0.807 nan 8.150 nan 0.000 0.442 14 W N 0.840 122.133 121.300 -0.013 0.000 2.402 14 W HA -0.115 4.545 4.660 -0.000 0.000 0.286 14 W C 2.071 178.589 176.519 -0.002 0.000 1.221 14 W CA 1.278 58.619 57.345 -0.006 0.000 1.257 14 W CB -0.265 29.152 29.460 -0.071 0.000 1.120 14 W HN 0.410 nan 8.180 nan 0.000 0.551 15 G N 0.866 109.717 108.800 0.085 0.000 2.440 15 G HA2 -0.354 3.606 3.960 0.000 0.000 0.218 15 G HA3 -0.354 3.606 3.960 0.000 0.000 0.218 15 G C 1.430 176.299 174.900 -0.052 0.000 1.154 15 G CA 1.369 46.472 45.100 0.005 0.000 0.767 15 G HN 0.149 nan 8.290 nan 0.000 0.552 16 K N 0.113 120.497 120.400 -0.026 0.000 2.211 16 K HA 0.042 4.362 4.320 0.000 0.000 0.203 16 K C 2.521 179.083 176.600 -0.063 0.000 1.050 16 K CA 0.682 56.957 56.287 -0.021 0.000 0.945 16 K CB -0.379 32.133 32.500 0.020 0.000 0.732 16 K HN 0.176 nan 8.250 nan 0.000 0.451 17 V N 0.165 119.977 119.914 -0.170 0.000 2.287 17 V HA -0.209 3.911 4.120 0.000 0.000 0.248 17 V C 1.851 177.732 176.094 -0.356 0.000 1.053 17 V CA 1.729 63.825 62.300 -0.341 0.000 1.027 17 V CB -1.460 29.871 31.823 -0.821 0.000 0.646 17 V HN 0.683 nan 8.190 nan 0.000 0.447 18 G N 0.377 108.980 108.800 -0.328 0.000 2.702 18 G HA2 -0.412 3.548 3.960 0.000 0.000 0.342 18 G HA3 -0.412 3.548 3.960 0.000 0.000 0.342 18 G C 1.192 175.921 174.900 -0.285 0.000 1.258 18 G CA 1.185 46.144 45.100 -0.235 0.000 0.990 18 G HN 1.203 nan 8.290 nan 0.000 0.548 19 A N -1.105 121.538 122.820 -0.296 0.000 2.209 19 A HA 0.172 4.492 4.320 0.000 0.000 0.212 19 A C 1.797 179.079 177.584 -0.502 0.000 1.158 19 A CA 1.819 53.641 52.037 -0.358 0.000 0.742 19 A CB -0.433 18.355 19.000 -0.352 0.000 0.790 19 A HN 0.711 nan 8.150 nan 0.000 0.472 20 H N -0.936 117.829 119.070 -0.508 0.000 2.548 20 H HA 0.209 4.765 4.556 -0.000 0.000 0.265 20 H C 2.376 177.169 175.328 -0.892 0.000 0.969 20 H CA 0.662 56.225 56.048 -0.808 0.000 1.155 20 H CB -0.102 28.842 29.762 -1.363 0.000 1.394 20 H HN 0.547 nan 8.280 nan 0.000 0.570 21 A N 1.211 123.700 122.820 -0.552 0.000 1.915 21 A HA -0.233 4.087 4.320 0.000 0.000 0.220 21 A C 2.778 180.272 177.584 -0.150 0.000 1.198 21 A CA 2.018 53.814 52.037 -0.402 0.000 0.647 21 A CB -1.260 17.596 19.000 -0.239 0.000 0.825 21 A HN 0.475 nan 8.150 nan 0.000 0.456 22 G N -0.872 107.855 108.800 -0.122 0.000 2.421 22 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 22 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 22 G C 1.498 176.388 174.900 -0.017 0.000 1.171 22 G CA 1.140 46.217 45.100 -0.038 0.000 0.775 22 G HN 0.716 nan 8.290 nan 0.000 0.543 23 E N -0.612 119.547 120.200 -0.068 0.000 2.085 23 E HA -0.193 4.157 4.350 0.000 0.000 0.194 23 E C 2.155 178.851 176.600 0.160 0.000 0.994 23 E CA 0.991 57.403 56.400 0.020 0.000 0.801 23 E CB -0.225 29.478 29.700 0.004 0.000 0.743 23 E HN 0.488 nan 8.360 nan 0.000 0.453 24 Y N 0.148 120.391 120.300 -0.094 0.000 2.263 24 Y HA 0.044 4.594 4.550 -0.000 0.000 0.292 24 Y C 2.574 178.474 175.900 -0.000 0.000 1.130 24 Y CA 0.922 58.962 58.100 -0.098 0.000 1.179 24 Y CB -1.285 37.064 38.460 -0.185 0.000 0.998 24 Y HN 0.168 nan 8.280 nan 0.000 0.532 25 G N -0.111 108.804 108.800 0.192 0.000 2.440 25 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 25 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 25 G C 1.968 176.919 174.900 0.086 0.000 1.154 25 G CA 1.369 46.557 45.100 0.146 0.000 0.767 25 G HN 0.450 nan 8.290 nan 0.000 0.552 26 A N 0.546 123.415 122.820 0.082 0.000 1.930 26 A HA 0.003 4.323 4.320 0.000 0.000 0.217 26 A C 2.161 179.775 177.584 0.049 0.000 1.175 26 A CA 1.980 54.056 52.037 0.065 0.000 0.627 26 A CB -0.430 18.602 19.000 0.052 0.000 0.815 26 A HN 0.500 nan 8.150 nan 0.000 0.443 27 E N -0.041 120.203 120.200 0.072 0.000 2.072 27 E HA -0.109 4.241 4.350 0.000 0.000 0.191 27 E C 2.098 178.708 176.600 0.016 0.000 0.985 27 E CA 1.001 57.441 56.400 0.067 0.000 0.801 27 E CB -0.254 29.510 29.700 0.107 0.000 0.750 27 E HN 0.520 nan 8.360 nan 0.000 0.452 28 A N 1.060 123.887 122.820 0.012 0.000 1.902 28 A HA -0.140 4.180 4.320 0.000 0.000 0.217 28 A C 2.197 179.711 177.584 -0.117 0.000 1.181 28 A CA 1.099 53.118 52.037 -0.029 0.000 0.623 28 A CB -0.632 18.376 19.000 0.014 0.000 0.818 28 A HN 0.309 nan 8.150 nan 0.000 0.443 29 L N -0.856 120.270 121.223 -0.163 0.000 2.017 29 L HA -0.221 4.119 4.340 0.000 0.000 0.208 29 L C 2.677 179.207 176.870 -0.568 0.000 1.073 29 L CA 1.921 56.489 54.840 -0.453 0.000 0.745 29 L CB -0.517 41.356 42.059 -0.310 0.000 0.894 29 L HN 0.600 nan 8.230 nan 0.000 0.432 30 E N 0.388 120.498 120.200 -0.150 0.000 2.085 30 E HA -0.251 4.099 4.350 0.000 0.000 0.194 30 E C 2.361 178.951 176.600 -0.016 0.000 0.994 30 E CA 1.192 57.611 56.400 0.031 0.000 0.801 30 E CB 0.075 29.845 29.700 0.116 0.000 0.743 30 E HN 0.343 nan 8.360 nan 0.000 0.453 31 R N -0.024 120.443 120.500 -0.054 0.000 2.091 31 R HA -0.160 4.180 4.340 0.000 0.000 0.238 31 R C 2.560 178.825 176.300 -0.057 0.000 1.136 31 R CA 1.843 57.911 56.100 -0.052 0.000 0.959 31 R CB -0.362 29.904 30.300 -0.056 0.000 0.856 31 R HN 0.369 nan 8.270 nan 0.000 0.437 32 M N -0.015 119.524 119.600 -0.102 0.000 2.099 32 M HA -0.138 4.342 4.480 0.000 0.000 0.262 32 M C 1.392 177.720 176.300 0.047 0.000 1.067 32 M CA 1.735 57.041 55.300 0.009 0.000 1.124 32 M CB -0.006 32.513 32.600 -0.135 0.000 1.353 32 M HN 0.003 nan 8.290 nan 0.000 0.410 33 F N 0.817 120.798 119.950 0.052 0.000 2.171 33 F HA -0.149 4.378 4.527 0.000 0.000 0.300 33 F C 2.110 177.917 175.800 0.013 0.000 1.090 33 F CA 1.181 59.198 58.000 0.029 0.000 1.293 33 F CB -1.138 37.846 39.000 -0.028 0.000 1.013 33 F HN 0.151 nan 8.300 nan 0.000 0.486 34 L N -1.409 119.902 121.223 0.147 0.000 2.072 34 L HA -0.144 4.196 4.340 0.000 0.000 0.205 34 L C 2.381 179.208 176.870 -0.072 0.000 1.079 34 L CA 1.177 56.042 54.840 0.041 0.000 0.752 34 L CB -0.718 41.351 42.059 0.016 0.000 0.906 34 L HN 0.020 nan 8.230 nan 0.000 0.436 35 S N -0.911 114.663 115.700 -0.210 0.000 2.425 35 S HA 0.065 4.535 4.470 0.000 0.000 0.225 35 S C 0.221 174.377 174.600 -0.740 0.000 1.024 35 S CA 0.698 58.551 58.200 -0.579 0.000 0.951 35 S CB 0.103 62.732 63.200 -0.951 0.000 0.796 35 S HN 0.181 nan 8.310 nan 0.000 0.498 36 F N 0.588 120.593 119.950 0.091 0.000 2.660 36 F HA 0.403 4.930 4.527 0.000 0.000 0.352 36 F C -2.432 173.449 175.800 0.135 0.000 1.257 36 F CA -2.453 55.607 58.000 0.099 0.000 1.200 36 F CB 1.056 40.113 39.000 0.094 0.000 1.473 36 F HN -0.073 nan 8.300 nan 0.000 0.561 37 P HA -0.145 nan 4.420 nan 0.000 0.221 37 P C 1.785 179.206 177.300 0.201 0.000 1.145 37 P CA 1.530 64.744 63.100 0.190 0.000 0.795 37 P CB -0.088 31.679 31.700 0.112 0.000 0.775 38 T N -3.577 111.101 114.554 0.207 0.000 2.929 38 T HA -0.163 4.187 4.350 0.000 0.000 0.271 38 T C 1.678 176.520 174.700 0.237 0.000 1.085 38 T CA 1.872 64.076 62.100 0.174 0.000 1.125 38 T CB -1.807 67.152 68.868 0.153 0.000 0.874 38 T HN 0.241 nan 8.240 nan 0.000 0.494 39 T N 0.226 114.986 114.554 0.343 0.000 2.962 39 T HA 0.009 4.359 4.350 0.000 0.000 0.270 39 T C 1.757 176.806 174.700 0.582 0.000 1.088 39 T CA 0.718 63.110 62.100 0.486 0.000 1.127 39 T CB -0.490 68.644 68.868 0.443 0.000 0.883 39 T HN 0.482 nan 8.240 nan 0.000 0.493 40 K N 1.365 121.997 120.400 0.387 0.000 2.362 40 K HA -0.045 4.275 4.320 0.000 0.000 0.200 40 K C 2.580 179.270 176.600 0.149 0.000 1.046 40 K CA 1.446 57.859 56.287 0.210 0.000 0.952 40 K CB -0.476 32.036 32.500 0.020 0.000 0.753 40 K HN 0.689 nan 8.250 nan 0.000 0.466 41 T N -1.560 113.025 114.554 0.052 0.000 2.946 41 T HA -0.176 4.174 4.350 0.000 0.000 0.271 41 T C 1.458 175.987 174.700 -0.284 0.000 1.104 41 T CA 0.981 62.984 62.100 -0.160 0.000 1.114 41 T CB -0.327 68.357 68.868 -0.308 0.000 0.867 41 T HN 0.202 nan 8.240 nan 0.000 0.513 42 Y N -0.115 120.196 120.300 0.019 0.000 2.511 42 Y HA 0.426 4.976 4.550 0.000 0.000 0.279 42 Y C 0.524 176.113 175.900 -0.517 0.000 1.157 42 Y CA -0.856 57.100 58.100 -0.240 0.000 1.300 42 Y CB 0.089 38.351 38.460 -0.330 0.000 1.052 42 Y HN 0.252 nan 8.280 nan 0.000 0.529 43 F N 0.159 120.089 119.950 -0.034 0.000 2.761 43 F HA 0.339 4.866 4.527 -0.000 0.000 0.367 43 F C -1.745 174.054 175.800 -0.002 0.000 1.386 43 F CA -2.086 55.795 58.000 -0.199 0.000 1.177 43 F CB 0.528 39.187 39.000 -0.569 0.000 1.092 43 F HN -0.112 nan 8.300 nan 0.000 0.517 44 P HA -0.191 nan 4.420 nan 0.000 0.222 44 P C 1.111 178.562 177.300 0.251 0.000 1.147 44 P CA 1.693 64.900 63.100 0.180 0.000 0.790 44 P CB -0.091 31.664 31.700 0.091 0.000 0.780 45 H N -3.399 115.757 119.070 0.143 0.000 2.551 45 H HA 0.220 4.776 4.556 -0.000 0.000 0.271 45 H C 0.254 175.721 175.328 0.233 0.000 0.984 45 H CA -0.936 55.206 56.048 0.158 0.000 1.164 45 H CB -0.970 28.877 29.762 0.143 0.000 1.437 45 H HN -0.027 nan 8.280 nan 0.000 0.550 46 F N 2.910 122.669 119.950 -0.319 0.000 2.429 46 F HA 0.158 4.685 4.527 -0.000 0.000 0.348 46 F C 0.609 176.308 175.800 -0.168 0.000 1.109 46 F CA -0.913 56.909 58.000 -0.297 0.000 1.232 46 F CB 0.885 39.734 39.000 -0.252 0.000 1.157 46 F HN 0.094 nan 8.300 nan 0.000 0.564 47 D N 3.756 124.102 120.400 -0.090 0.000 2.325 47 D HA 0.176 4.816 4.640 0.000 0.000 0.251 47 D C -0.188 176.094 176.300 -0.030 0.000 1.196 47 D CA 0.120 54.084 54.000 -0.060 0.000 0.866 47 D CB 0.339 41.088 40.800 -0.086 0.000 1.101 47 D HN 0.500 nan 8.370 nan 0.000 0.476 48 L N 3.119 124.321 121.223 -0.035 0.000 3.017 48 L HA 0.184 4.524 4.340 0.000 0.000 0.255 48 L C 0.782 177.662 176.870 0.018 0.000 1.247 48 L CA -0.557 54.254 54.840 -0.048 0.000 1.038 48 L CB -0.335 41.606 42.059 -0.198 0.000 1.380 48 L HN 0.382 nan 8.230 nan 0.000 0.548 49 S N -2.059 113.656 115.700 0.026 0.000 2.600 49 S HA 0.073 4.543 4.470 0.000 0.000 0.265 49 S C 0.070 174.727 174.600 0.094 0.000 1.325 49 S CA -0.421 57.814 58.200 0.059 0.000 1.002 49 S CB 0.614 63.838 63.200 0.041 0.000 0.921 49 S HN 0.375 nan 8.310 nan 0.000 0.554 50 H N 0.600 119.691 119.070 0.034 0.000 3.004 50 H HA 0.380 4.936 4.556 -0.000 0.000 0.316 50 H C 1.599 176.948 175.328 0.036 0.000 1.014 50 H CA 1.449 57.521 56.048 0.040 0.000 1.454 50 H CB -0.326 29.454 29.762 0.030 0.000 1.472 50 H HN 1.218 nan 8.280 nan 0.000 0.571 51 G N 3.613 112.145 108.800 -0.448 0.000 2.203 51 G HA2 -0.344 3.616 3.960 0.000 0.000 0.263 51 G HA3 -0.344 3.616 3.960 0.000 0.000 0.263 51 G C 0.451 175.293 174.900 -0.097 0.000 1.012 51 G CA 0.599 45.535 45.100 -0.274 0.000 0.749 51 G HN 0.974 nan 8.290 nan 0.000 0.512 52 S N -0.362 115.306 115.700 -0.054 0.000 2.558 52 S HA 0.456 4.926 4.470 0.000 0.000 0.291 52 S C 1.911 176.487 174.600 -0.039 0.000 1.306 52 S CA 0.680 58.861 58.200 -0.033 0.000 1.056 52 S CB 1.011 64.204 63.200 -0.013 0.000 0.836 52 S HN 1.743 nan 8.310 nan 0.000 0.504 53 A N 4.115 126.901 122.820 -0.056 0.000 1.898 53 A HA -0.072 4.248 4.320 0.000 0.000 0.216 53 A C 2.248 179.789 177.584 -0.072 0.000 1.181 53 A CA 1.573 53.577 52.037 -0.055 0.000 0.620 53 A CB -0.822 18.142 19.000 -0.060 0.000 0.819 53 A HN 0.959 nan 8.150 nan 0.000 0.442 54 Q N -0.522 119.179 119.800 -0.164 0.000 2.084 54 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 54 Q C 2.143 178.126 176.000 -0.029 0.000 0.978 54 Q CA 1.774 57.381 55.803 -0.327 0.000 0.844 54 Q CB -0.271 27.945 28.738 -0.870 0.000 0.898 54 Q HN 0.508 nan 8.270 nan 0.000 0.426 55 V N 1.044 121.014 119.914 0.093 0.000 2.358 55 V HA -0.227 3.893 4.120 0.000 0.000 0.246 55 V C 2.167 178.375 176.094 0.189 0.000 1.047 55 V CA 1.430 63.886 62.300 0.260 0.000 1.035 55 V CB -0.436 31.524 31.823 0.229 0.000 0.658 55 V HN 0.242 nan 8.190 nan 0.000 0.452 56 K N 0.646 121.098 120.400 0.087 0.000 2.032 56 K HA -0.130 4.190 4.320 0.000 0.000 0.209 56 K C 2.273 178.924 176.600 0.085 0.000 1.048 56 K CA 1.666 57.988 56.287 0.059 0.000 0.927 56 K CB -1.004 31.502 32.500 0.010 0.000 0.712 56 K HN 0.540 nan 8.250 nan 0.000 0.441 57 G N 0.184 109.040 108.800 0.093 0.000 2.418 57 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 57 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 57 G C 1.518 176.535 174.900 0.195 0.000 1.158 57 G CA 1.226 46.393 45.100 0.112 0.000 0.771 57 G HN 0.379 nan 8.290 nan 0.000 0.545 58 H N 0.747 119.927 119.070 0.183 0.000 2.357 58 H HA 0.031 4.587 4.556 0.000 0.000 0.301 58 H C 2.726 178.166 175.328 0.187 0.000 1.082 58 H CA 1.671 57.873 56.048 0.256 0.000 1.342 58 H CB -0.586 29.440 29.762 0.440 0.000 1.389 58 H HN 0.233 nan 8.280 nan 0.000 0.511 59 G N 0.399 109.275 108.800 0.126 0.000 2.440 59 G HA2 -0.350 3.610 3.960 0.000 0.000 0.218 59 G HA3 -0.350 3.610 3.960 0.000 0.000 0.218 59 G C 1.730 176.652 174.900 0.037 0.000 1.154 59 G CA 0.953 46.085 45.100 0.053 0.000 0.767 59 G HN 0.447 nan 8.290 nan 0.000 0.552 60 K N 0.453 120.881 120.400 0.048 0.000 2.057 60 K HA -0.068 4.252 4.320 0.000 0.000 0.207 60 K C 2.483 179.110 176.600 0.045 0.000 1.049 60 K CA 1.353 57.667 56.287 0.045 0.000 0.931 60 K CB -0.157 32.367 32.500 0.040 0.000 0.714 60 K HN 0.233 nan 8.250 nan 0.000 0.440 61 K N 0.090 120.503 120.400 0.021 0.000 2.057 61 K HA -0.089 4.231 4.320 0.000 0.000 0.206 61 K C 2.018 178.613 176.600 -0.008 0.000 1.050 61 K CA 1.354 57.652 56.287 0.018 0.000 0.935 61 K CB -0.018 32.506 32.500 0.041 0.000 0.715 61 K HN -0.029 nan 8.250 nan 0.000 0.439 62 V N 1.401 121.255 119.914 -0.100 0.000 2.295 62 V HA -0.279 3.841 4.120 0.000 0.000 0.246 62 V C 2.345 178.486 176.094 0.077 0.000 1.049 62 V CA 2.139 64.414 62.300 -0.042 0.000 1.024 62 V CB -0.715 31.054 31.823 -0.091 0.000 0.648 62 V HN 0.377 nan 8.190 nan 0.000 0.447 63 A N -0.118 122.787 122.820 0.141 0.000 1.902 63 A HA -0.251 4.069 4.320 0.000 0.000 0.217 63 A C 1.978 179.746 177.584 0.307 0.000 1.181 63 A CA 2.033 54.259 52.037 0.316 0.000 0.623 63 A CB -0.674 18.501 19.000 0.292 0.000 0.818 63 A HN 0.542 nan 8.150 nan 0.000 0.443 64 D N 0.137 120.647 120.400 0.183 0.000 2.144 64 D HA -0.062 4.578 4.640 0.000 0.000 0.199 64 D C 2.184 178.570 176.300 0.143 0.000 0.984 64 D CA 1.489 55.586 54.000 0.161 0.000 0.834 64 D CB -0.428 40.436 40.800 0.106 0.000 0.955 64 D HN 0.435 nan 8.370 nan 0.000 0.465 65 A N 0.495 123.380 122.820 0.108 0.000 1.933 65 A HA -0.111 4.209 4.320 0.000 0.000 0.218 65 A C 2.359 179.979 177.584 0.060 0.000 1.175 65 A CA 0.846 52.931 52.037 0.081 0.000 0.628 65 A CB -0.690 18.349 19.000 0.066 0.000 0.814 65 A HN 0.213 nan 8.150 nan 0.000 0.444 66 L N -0.865 120.380 121.223 0.037 0.000 2.093 66 L HA -0.142 4.198 4.340 0.000 0.000 0.208 66 L C 2.763 179.572 176.870 -0.101 0.000 1.085 66 L CA 1.659 56.443 54.840 -0.093 0.000 0.755 66 L CB -0.896 40.959 42.059 -0.340 0.000 0.904 66 L HN 0.331 nan 8.230 nan 0.000 0.435 67 T N -0.605 114.029 114.554 0.133 0.000 2.720 67 T HA -0.209 4.141 4.350 0.000 0.000 0.268 67 T C 1.691 176.478 174.700 0.145 0.000 1.037 67 T CA 1.840 64.096 62.100 0.259 0.000 1.144 67 T CB -0.331 68.770 68.868 0.389 0.000 0.864 67 T HN 0.284 nan 8.240 nan 0.000 0.444 68 N N 1.260 120.050 118.700 0.149 0.000 2.120 68 N HA -0.041 4.699 4.740 0.000 0.000 0.188 68 N C 1.923 177.572 175.510 0.233 0.000 1.024 68 N CA 1.437 54.603 53.050 0.193 0.000 0.852 68 N CB -0.454 38.138 38.487 0.176 0.000 1.003 68 N HN 0.356 nan 8.380 nan 0.000 0.424 69 A N -0.050 122.866 122.820 0.160 0.000 1.908 69 A HA -0.102 4.218 4.320 0.000 0.000 0.218 69 A C 2.400 180.116 177.584 0.221 0.000 1.181 69 A CA 1.740 53.891 52.037 0.189 0.000 0.627 69 A CB -0.965 18.119 19.000 0.141 0.000 0.818 69 A HN 0.183 nan 8.150 nan 0.000 0.445 70 V N -0.223 119.752 119.914 0.102 0.000 2.343 70 V HA -0.239 3.881 4.120 0.000 0.000 0.247 70 V C 2.985 179.057 176.094 -0.038 0.000 1.051 70 V CA 1.883 64.137 62.300 -0.077 0.000 1.036 70 V CB -1.165 30.528 31.823 -0.216 0.000 0.654 70 V HN 0.615 nan 8.190 nan 0.000 0.451 71 A N -1.488 121.311 122.820 -0.035 0.000 2.067 71 A HA -0.155 4.165 4.320 0.000 0.000 0.219 71 A C 1.597 178.963 177.584 -0.363 0.000 1.158 71 A CA 1.193 53.115 52.037 -0.192 0.000 0.661 71 A CB -0.443 18.415 19.000 -0.237 0.000 0.801 71 A HN 0.718 nan 8.150 nan 0.000 0.452 72 H N -1.386 117.705 119.070 0.035 0.000 2.505 72 H HA 0.204 4.760 4.556 -0.000 0.000 0.260 72 H C 1.252 176.604 175.328 0.040 0.000 1.168 72 H CA 0.096 56.163 56.048 0.032 0.000 0.945 72 H CB 0.276 30.055 29.762 0.029 0.000 1.800 72 H HN 0.221 nan 8.280 nan 0.000 0.586 73 V N 0.681 120.655 119.914 0.100 0.000 2.568 73 V HA -0.220 3.900 4.120 0.000 0.000 0.253 73 V C 1.382 177.526 176.094 0.083 0.000 1.072 73 V CA 1.937 64.301 62.300 0.106 0.000 1.084 73 V CB 0.057 31.907 31.823 0.045 0.000 0.676 73 V HN 0.348 nan 8.190 nan 0.000 0.469 74 D N -0.201 120.238 120.400 0.064 0.000 2.269 74 D HA -0.020 4.620 4.640 0.000 0.000 0.208 74 D C 0.784 177.114 176.300 0.049 0.000 0.963 74 D CA 1.196 55.225 54.000 0.048 0.000 0.864 74 D CB 0.022 40.845 40.800 0.039 0.000 0.936 74 D HN 0.527 nan 8.370 nan 0.000 0.505 75 D N -0.552 119.889 120.400 0.068 0.000 2.586 75 D HA 0.126 4.766 4.640 0.000 0.000 0.254 75 D C 0.950 177.275 176.300 0.041 0.000 1.248 75 D CA -0.128 53.899 54.000 0.045 0.000 0.843 75 D CB 0.112 40.935 40.800 0.037 0.000 1.332 75 D HN -0.150 nan 8.370 nan 0.000 0.523 76 M N 0.600 120.219 119.600 0.032 0.000 2.200 76 M HA 0.025 4.505 4.480 0.000 0.000 0.265 76 M C -0.848 175.431 176.300 -0.034 0.000 1.066 76 M CA 1.158 56.465 55.300 0.011 0.000 1.127 76 M CB -1.030 31.569 32.600 -0.003 0.000 1.379 76 M HN 0.153 nan 8.290 nan 0.000 0.420 77 P HA -0.148 nan 4.420 nan 0.000 0.216 77 P C 0.886 178.156 177.300 -0.050 0.000 1.153 77 P CA 1.336 64.403 63.100 -0.055 0.000 0.858 77 P CB -0.239 31.432 31.700 -0.048 0.000 0.789 78 N N -0.943 117.732 118.700 -0.043 0.000 2.300 78 N HA -0.024 4.716 4.740 0.000 0.000 0.179 78 N C 1.670 177.128 175.510 -0.088 0.000 1.016 78 N CA 1.170 54.189 53.050 -0.052 0.000 0.876 78 N CB -0.498 37.966 38.487 -0.039 0.000 0.979 78 N HN 0.062 nan 8.380 nan 0.000 0.432 79 A N 0.875 123.626 122.820 -0.115 0.000 2.015 79 A HA 0.025 4.345 4.320 0.000 0.000 0.219 79 A C 1.855 179.368 177.584 -0.118 0.000 1.163 79 A CA 0.789 52.701 52.037 -0.208 0.000 0.646 79 A CB -0.292 18.567 19.000 -0.234 0.000 0.806 79 A HN 0.200 nan 8.150 nan 0.000 0.448 80 L N 0.555 121.735 121.223 -0.071 0.000 2.741 80 L HA 0.047 4.387 4.340 0.000 0.000 0.237 80 L C 2.141 178.989 176.870 -0.036 0.000 1.178 80 L CA 0.488 55.299 54.840 -0.048 0.000 0.973 80 L CB -0.021 42.001 42.059 -0.061 0.000 1.255 80 L HN 0.489 nan 8.230 nan 0.000 0.498 81 S N 0.608 116.285 115.700 -0.038 0.000 2.359 81 S HA -0.244 4.226 4.470 0.000 0.000 0.224 81 S C 2.200 176.797 174.600 -0.005 0.000 1.035 81 S CA 1.110 59.295 58.200 -0.025 0.000 1.018 81 S CB -0.313 62.874 63.200 -0.022 0.000 0.876 81 S HN 0.404 nan 8.310 nan 0.000 0.448 82 A N 1.571 124.394 122.820 0.006 0.000 1.933 82 A HA 0.100 4.420 4.320 0.000 0.000 0.218 82 A C 2.236 179.847 177.584 0.046 0.000 1.175 82 A CA 1.500 53.553 52.037 0.027 0.000 0.628 82 A CB -0.810 18.207 19.000 0.029 0.000 0.814 82 A HN 0.474 nan 8.150 nan 0.000 0.444 83 L N -0.504 120.753 121.223 0.056 0.000 2.056 83 L HA -0.043 4.297 4.340 0.000 0.000 0.207 83 L C 2.585 179.551 176.870 0.160 0.000 1.078 83 L CA 2.341 57.256 54.840 0.125 0.000 0.749 83 L CB -0.734 41.394 42.059 0.115 0.000 0.901 83 L HN 0.322 nan 8.230 nan 0.000 0.433 84 S N -0.858 114.868 115.700 0.044 0.000 2.382 84 S HA -0.186 4.284 4.470 0.000 0.000 0.228 84 S C 1.657 176.243 174.600 -0.025 0.000 1.027 84 S CA 1.420 59.624 58.200 0.006 0.000 0.991 84 S CB -0.352 62.815 63.200 -0.054 0.000 0.823 84 S HN 0.553 nan 8.310 nan 0.000 0.469 85 D N 1.004 121.363 120.400 -0.069 0.000 2.117 85 D HA -0.077 4.563 4.640 0.000 0.000 0.197 85 D C 1.874 178.045 176.300 -0.214 0.000 0.987 85 D CA 0.810 54.672 54.000 -0.230 0.000 0.829 85 D CB -0.517 40.265 40.800 -0.029 0.000 0.961 85 D HN 0.344 nan 8.370 nan 0.000 0.460 86 L N 0.552 121.767 121.223 -0.013 0.000 2.046 86 L HA -0.157 4.183 4.340 0.000 0.000 0.208 86 L C 2.185 179.036 176.870 -0.031 0.000 1.077 86 L CA 1.801 56.644 54.840 0.005 0.000 0.747 86 L CB -0.520 41.557 42.059 0.031 0.000 0.896 86 L HN 0.152 nan 8.230 nan 0.000 0.432 87 H N -0.803 118.266 119.070 -0.001 0.000 2.353 87 H HA -0.064 4.492 4.556 0.000 0.000 0.300 87 H C 2.053 177.344 175.328 -0.061 0.000 1.090 87 H CA 1.462 57.549 56.048 0.065 0.000 1.327 87 H CB -0.022 29.869 29.762 0.216 0.000 1.383 87 H HN 0.531 nan 8.280 nan 0.000 0.508 88 A N 0.364 123.171 122.820 -0.021 0.000 1.968 88 A HA -0.134 4.186 4.320 0.000 0.000 0.217 88 A C 1.757 179.225 177.584 -0.192 0.000 1.169 88 A CA 1.282 53.179 52.037 -0.234 0.000 0.638 88 A CB -0.527 18.366 19.000 -0.178 0.000 0.812 88 A HN 0.536 nan 8.150 nan 0.000 0.446 89 H N -2.636 116.395 119.070 -0.066 0.000 2.582 89 H HA 0.201 4.757 4.556 -0.000 0.000 0.269 89 H C 1.926 177.207 175.328 -0.078 0.000 0.962 89 H CA 1.103 57.112 56.048 -0.065 0.000 1.230 89 H CB 0.475 30.221 29.762 -0.026 0.000 1.445 89 H HN 0.476 nan 8.280 nan 0.000 0.528 90 K N 0.437 120.844 120.400 0.011 0.000 2.418 90 K HA 0.160 4.480 4.320 0.000 0.000 0.208 90 K C 1.540 178.089 176.600 -0.084 0.000 1.261 90 K CA 0.069 56.337 56.287 -0.032 0.000 0.874 90 K CB 0.233 32.718 32.500 -0.024 0.000 1.451 90 K HN -0.001 nan 8.250 nan 0.000 0.466 91 L N 1.003 122.145 121.223 -0.133 0.000 2.027 91 L HA 0.061 4.401 4.340 0.000 0.000 0.206 91 L C 0.456 177.265 176.870 -0.101 0.000 1.074 91 L CA 1.037 55.776 54.840 -0.168 0.000 0.745 91 L CB -0.410 41.446 42.059 -0.338 0.000 0.898 91 L HN 0.265 nan 8.230 nan 0.000 0.433 92 R N -0.591 119.828 120.500 -0.134 0.000 3.422 92 R HA -0.132 4.208 4.340 0.000 0.000 0.267 92 R C -0.623 175.693 176.300 0.027 0.000 1.074 92 R CA -0.165 55.809 56.100 -0.210 0.000 0.718 92 R CB -2.158 28.037 30.300 -0.174 0.000 1.157 92 R HN 0.106 nan 8.270 nan 0.000 0.440 93 V N 1.258 121.217 119.914 0.075 0.000 2.555 93 V HA 0.001 4.121 4.120 0.000 0.000 0.286 93 V C 1.200 177.467 176.094 0.288 0.000 1.044 93 V CA -0.130 62.061 62.300 -0.181 0.000 1.026 93 V CB 1.212 32.783 31.823 -0.421 0.000 0.981 93 V HN 0.197 nan 8.190 nan 0.000 0.480 94 D N 6.461 127.018 120.400 0.263 0.000 2.488 94 D HA 0.025 4.665 4.640 0.000 0.000 0.238 94 D C -1.554 174.936 176.300 0.317 0.000 1.138 94 D CA -1.138 53.055 54.000 0.322 0.000 0.873 94 D CB 1.837 42.803 40.800 0.276 0.000 1.183 94 D HN 0.266 nan 8.370 nan 0.000 0.458 95 P HA -0.190 nan 4.420 nan 0.000 0.218 95 P C 1.499 178.922 177.300 0.205 0.000 1.146 95 P CA 1.054 64.251 63.100 0.161 0.000 0.820 95 P CB 0.055 31.714 31.700 -0.070 0.000 0.778 96 V N -2.764 117.229 119.914 0.133 0.000 2.490 96 V HA -0.254 3.866 4.120 0.000 0.000 0.250 96 V C 1.581 177.704 176.094 0.048 0.000 1.061 96 V CA 2.141 64.481 62.300 0.067 0.000 1.064 96 V CB -1.901 29.947 31.823 0.043 0.000 0.670 96 V HN 0.054 nan 8.190 nan 0.000 0.461 97 N N 0.347 119.091 118.700 0.072 0.000 2.309 97 N HA 0.040 4.780 4.740 0.000 0.000 0.182 97 N C 1.426 176.862 175.510 -0.123 0.000 1.018 97 N CA 1.489 54.510 53.050 -0.049 0.000 0.876 97 N CB -0.406 38.017 38.487 -0.108 0.000 0.972 97 N HN 0.547 nan 8.380 nan 0.000 0.434 98 F N 1.339 121.250 119.950 -0.064 0.000 2.234 98 F HA 0.013 4.540 4.527 0.000 0.000 0.299 98 F C 2.008 177.764 175.800 -0.073 0.000 1.087 98 F CA 0.870 58.826 58.000 -0.073 0.000 1.340 98 F CB -0.070 38.865 39.000 -0.110 0.000 1.031 98 F HN -0.056 nan 8.300 nan 0.000 0.500 99 K N 0.294 120.747 120.400 0.088 0.000 2.097 99 K HA -0.107 4.213 4.320 0.000 0.000 0.205 99 K C 1.984 178.559 176.600 -0.041 0.000 1.050 99 K CA 1.238 57.533 56.287 0.012 0.000 0.938 99 K CB -0.410 32.074 32.500 -0.026 0.000 0.718 99 K HN 0.292 nan 8.250 nan 0.000 0.442 100 L N 0.586 121.718 121.223 -0.152 0.000 2.056 100 L HA -0.176 4.164 4.340 0.000 0.000 0.207 100 L C 2.446 179.297 176.870 -0.031 0.000 1.078 100 L CA 0.574 55.238 54.840 -0.294 0.000 0.749 100 L CB -0.511 41.222 42.059 -0.543 0.000 0.901 100 L HN 0.135 nan 8.230 nan 0.000 0.433 101 L N -0.504 120.698 121.223 -0.036 0.000 2.056 101 L HA -0.137 4.204 4.340 0.000 0.000 0.207 101 L C 2.598 179.489 176.870 0.036 0.000 1.078 101 L CA 1.684 56.516 54.840 -0.013 0.000 0.749 101 L CB -0.504 41.509 42.059 -0.076 0.000 0.901 101 L HN 0.074 nan 8.230 nan 0.000 0.433 102 S N -1.237 114.496 115.700 0.055 0.000 2.359 102 S HA -0.286 4.184 4.470 0.000 0.000 0.224 102 S C 1.953 176.627 174.600 0.125 0.000 1.035 102 S CA 1.495 59.745 58.200 0.084 0.000 1.018 102 S CB -0.648 62.600 63.200 0.080 0.000 0.876 102 S HN 0.772 nan 8.310 nan 0.000 0.448 103 H N 0.607 119.713 119.070 0.059 0.000 2.352 103 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 103 H C 2.079 177.465 175.328 0.097 0.000 1.097 103 H CA 1.816 57.920 56.048 0.093 0.000 1.311 103 H CB -0.757 29.061 29.762 0.093 0.000 1.377 103 H HN 0.380 nan 8.280 nan 0.000 0.504 104 C N -0.009 119.272 119.300 -0.031 0.000 2.435 104 C HA -0.014 4.446 4.460 0.000 0.000 0.279 104 C C 2.944 177.882 174.990 -0.086 0.000 1.321 104 C CA 0.678 59.639 59.018 -0.094 0.000 1.752 104 C CB -1.105 26.650 27.740 0.025 0.000 1.959 104 C HN 0.550 nan 8.230 nan 0.000 0.500 105 L N 0.198 121.417 121.223 -0.007 0.000 2.046 105 L HA -0.149 4.191 4.340 0.000 0.000 0.208 105 L C 2.559 179.439 176.870 0.017 0.000 1.077 105 L CA 1.357 56.230 54.840 0.055 0.000 0.747 105 L CB -0.526 41.614 42.059 0.136 0.000 0.896 105 L HN 0.364 nan 8.230 nan 0.000 0.432 106 L N -1.141 120.079 121.223 -0.006 0.000 2.046 106 L HA -0.209 4.131 4.340 0.000 0.000 0.208 106 L C 2.541 179.197 176.870 -0.357 0.000 1.077 106 L CA 0.916 55.724 54.840 -0.052 0.000 0.747 106 L CB -0.561 41.539 42.059 0.068 0.000 0.896 106 L HN 0.076 nan 8.230 nan 0.000 0.432 107 V N -0.428 119.276 119.914 -0.351 0.000 2.332 107 V HA -0.302 3.818 4.120 0.000 0.000 0.248 107 V C 2.570 178.452 176.094 -0.353 0.000 1.055 107 V CA 2.400 64.469 62.300 -0.385 0.000 1.038 107 V CB -0.761 30.850 31.823 -0.353 0.000 0.651 107 V HN 0.493 nan 8.190 nan 0.000 0.450 108 T N 0.494 114.898 114.554 -0.251 0.000 2.684 108 T HA -0.152 4.198 4.350 0.000 0.000 0.267 108 T C 1.869 176.397 174.700 -0.288 0.000 1.036 108 T CA 1.654 63.628 62.100 -0.210 0.000 1.148 108 T CB -0.316 68.480 68.868 -0.120 0.000 0.863 108 T HN 0.314 nan 8.240 nan 0.000 0.436 109 L N 0.719 121.767 121.223 -0.291 0.000 2.046 109 L HA -0.068 4.272 4.340 0.000 0.000 0.208 109 L C 3.082 179.669 176.870 -0.473 0.000 1.077 109 L CA 1.171 55.844 54.840 -0.278 0.000 0.747 109 L CB -0.742 41.291 42.059 -0.043 0.000 0.896 109 L HN 0.241 nan 8.230 nan 0.000 0.432 110 A N 0.247 122.519 122.820 -0.913 0.000 1.902 110 A HA -0.179 4.141 4.320 0.000 0.000 0.217 110 A C 2.510 179.815 177.584 -0.465 0.000 1.181 110 A CA 1.794 53.230 52.037 -1.001 0.000 0.623 110 A CB -0.713 17.591 19.000 -1.160 0.000 0.818 110 A HN 0.399 nan 8.150 nan 0.000 0.443 111 A N -1.968 120.594 122.820 -0.430 0.000 2.067 111 A HA -0.129 4.191 4.320 0.000 0.000 0.219 111 A C 1.981 179.277 177.584 -0.480 0.000 1.158 111 A CA 1.508 53.301 52.037 -0.407 0.000 0.661 111 A CB -0.630 18.108 19.000 -0.437 0.000 0.801 111 A HN 0.693 nan 8.150 nan 0.000 0.452 112 H N -1.819 117.040 119.070 -0.351 0.000 2.604 112 H HA 0.319 4.875 4.556 -0.000 0.000 0.273 112 H C -0.066 175.149 175.328 -0.187 0.000 0.971 112 H CA 0.511 56.368 56.048 -0.318 0.000 1.249 112 H CB 0.441 29.850 29.762 -0.587 0.000 1.449 112 H HN 0.320 nan 8.280 nan 0.000 0.512 113 L N 2.785 123.979 121.223 -0.048 0.000 2.732 113 L HA 0.203 4.543 4.340 0.000 0.000 0.246 113 L C -1.711 175.186 176.870 0.046 0.000 1.407 113 L CA -1.327 53.523 54.840 0.017 0.000 0.861 113 L CB 1.627 43.723 42.059 0.061 0.000 1.161 113 L HN -0.051 nan 8.230 nan 0.000 0.510 114 P HA -0.236 nan 4.420 nan 0.000 0.215 114 P C 1.484 178.837 177.300 0.089 0.000 1.157 114 P CA 1.610 64.740 63.100 0.050 0.000 0.874 114 P CB 0.438 32.143 31.700 0.009 0.000 0.790 115 A N -0.181 122.677 122.820 0.063 0.000 1.969 115 A HA -0.164 4.156 4.320 0.000 0.000 0.218 115 A C 2.036 179.665 177.584 0.075 0.000 1.169 115 A CA 1.616 53.688 52.037 0.059 0.000 0.635 115 A CB -0.954 18.070 19.000 0.039 0.000 0.810 115 A HN 0.145 nan 8.150 nan 0.000 0.445 116 E N -1.507 118.752 120.200 0.099 0.000 2.250 116 E HA 0.099 4.449 4.350 0.000 0.000 0.192 116 E C 0.351 177.041 176.600 0.150 0.000 0.986 116 E CA 0.095 56.560 56.400 0.107 0.000 0.849 116 E CB -0.120 29.645 29.700 0.107 0.000 0.797 116 E HN 0.524 nan 8.360 nan 0.000 0.482 117 F N 2.773 122.738 119.950 0.024 0.000 2.666 117 F HA 0.103 4.630 4.527 0.000 0.000 0.362 117 F C 0.318 176.149 175.800 0.051 0.000 1.190 117 F CA -0.441 57.576 58.000 0.028 0.000 1.328 117 F CB -0.700 38.292 39.000 -0.013 0.000 1.682 117 F HN -0.191 nan 8.300 nan 0.000 0.623 118 T N 0.210 114.723 114.554 -0.068 0.000 2.828 118 T HA 0.221 4.571 4.350 0.000 0.000 0.290 118 T C -1.522 173.083 174.700 -0.159 0.000 1.019 118 T CA -1.519 60.541 62.100 -0.065 0.000 1.031 118 T CB 1.153 70.003 68.868 -0.030 0.000 1.001 118 T HN 0.080 nan 8.240 nan 0.000 0.531 119 P HA -0.068 nan 4.420 nan 0.000 0.216 119 P C 1.676 178.901 177.300 -0.125 0.000 1.153 119 P CA 1.615 64.654 63.100 -0.102 0.000 0.858 119 P CB -0.325 31.339 31.700 -0.059 0.000 0.789 120 A N -0.805 121.962 122.820 -0.088 0.000 1.902 120 A HA -0.141 4.179 4.320 0.000 0.000 0.217 120 A C 2.329 179.869 177.584 -0.072 0.000 1.181 120 A CA 1.716 53.710 52.037 -0.071 0.000 0.623 120 A CB -1.631 17.343 19.000 -0.044 0.000 0.818 120 A HN 0.038 nan 8.150 nan 0.000 0.443 121 V N -0.497 119.364 119.914 -0.090 0.000 2.358 121 V HA -0.280 3.840 4.120 0.000 0.000 0.246 121 V C 2.395 178.428 176.094 -0.102 0.000 1.047 121 V CA 2.180 64.434 62.300 -0.076 0.000 1.035 121 V CB -1.075 30.715 31.823 -0.054 0.000 0.658 121 V HN 0.859 nan 8.190 nan 0.000 0.452 122 H N 0.362 119.155 119.070 -0.462 0.000 2.319 122 H HA -0.238 4.318 4.556 0.000 0.000 0.297 122 H C 2.249 177.479 175.328 -0.163 0.000 1.097 122 H CA 1.595 57.317 56.048 -0.544 0.000 1.285 122 H CB 0.083 29.346 29.762 -0.832 0.000 1.368 122 H HN 0.421 nan 8.280 nan 0.000 0.495 123 A N 0.127 122.901 122.820 -0.077 0.000 1.877 123 A HA -0.179 4.141 4.320 0.000 0.000 0.216 123 A C 2.615 180.210 177.584 0.018 0.000 1.186 123 A CA 1.862 53.856 52.037 -0.071 0.000 0.620 123 A CB -0.797 18.144 19.000 -0.097 0.000 0.822 123 A HN 0.511 nan 8.150 nan 0.000 0.443 124 S N -0.210 115.503 115.700 0.022 0.000 2.368 124 S HA -0.063 4.407 4.470 0.000 0.000 0.224 124 S C 1.826 176.498 174.600 0.121 0.000 1.029 124 S CA 1.364 59.595 58.200 0.052 0.000 0.988 124 S CB -0.431 62.783 63.200 0.024 0.000 0.838 124 S HN 0.489 nan 8.310 nan 0.000 0.462 125 L N 1.084 122.395 121.223 0.146 0.000 2.046 125 L HA -0.151 4.189 4.340 0.000 0.000 0.208 125 L C 2.388 179.420 176.870 0.270 0.000 1.077 125 L CA 1.385 56.371 54.840 0.243 0.000 0.747 125 L CB -0.516 41.708 42.059 0.274 0.000 0.896 125 L HN 0.244 nan 8.230 nan 0.000 0.432 126 D N 0.121 120.659 120.400 0.230 0.000 2.117 126 D HA -0.187 4.453 4.640 0.000 0.000 0.197 126 D C 2.172 178.541 176.300 0.116 0.000 0.987 126 D CA 1.314 55.427 54.000 0.188 0.000 0.829 126 D CB 0.162 41.078 40.800 0.192 0.000 0.961 126 D HN 0.092 nan 8.370 nan 0.000 0.460 127 K N -0.794 119.668 120.400 0.103 0.000 2.063 127 K HA -0.151 4.169 4.320 0.000 0.000 0.208 127 K C 2.096 178.745 176.600 0.082 0.000 1.048 127 K CA 1.097 57.425 56.287 0.068 0.000 0.928 127 K CB -0.375 32.162 32.500 0.061 0.000 0.713 127 K HN 0.213 nan 8.250 nan 0.000 0.442 128 F N 1.834 121.778 119.950 -0.011 0.000 2.102 128 F HA -0.159 4.368 4.527 0.000 0.000 0.298 128 F C 1.722 177.492 175.800 -0.050 0.000 1.105 128 F CA 1.334 59.312 58.000 -0.037 0.000 1.239 128 F CB -0.281 38.693 39.000 -0.043 0.000 0.991 128 F HN -0.117 nan 8.300 nan 0.000 0.474 129 L N 0.108 121.216 121.223 -0.193 0.000 2.083 129 L HA -0.160 4.180 4.340 0.000 0.000 0.209 129 L C 2.814 179.551 176.870 -0.223 0.000 1.083 129 L CA 1.100 55.765 54.840 -0.291 0.000 0.752 129 L CB -1.218 40.818 42.059 -0.038 0.000 0.899 129 L HN 0.286 nan 8.230 nan 0.000 0.433 130 A N -1.025 121.721 122.820 -0.123 0.000 1.930 130 A HA -0.213 4.107 4.320 0.000 0.000 0.217 130 A C 2.547 180.024 177.584 -0.178 0.000 1.175 130 A CA 1.964 53.932 52.037 -0.116 0.000 0.627 130 A CB -0.575 18.389 19.000 -0.061 0.000 0.815 130 A HN 0.348 nan 8.150 nan 0.000 0.443 131 S N -0.670 114.912 115.700 -0.197 0.000 2.368 131 S HA -0.112 4.358 4.470 0.000 0.000 0.224 131 S C 1.915 176.348 174.600 -0.279 0.000 1.029 131 S CA 1.505 59.584 58.200 -0.201 0.000 0.988 131 S CB -0.440 62.677 63.200 -0.138 0.000 0.838 131 S HN 0.293 nan 8.310 nan 0.000 0.462 132 V N 1.508 121.175 119.914 -0.412 0.000 2.343 132 V HA -0.134 3.986 4.120 0.000 0.000 0.247 132 V C 2.623 178.513 176.094 -0.341 0.000 1.051 132 V CA 2.192 64.249 62.300 -0.405 0.000 1.036 132 V CB -1.009 30.484 31.823 -0.550 0.000 0.654 132 V HN 0.480 nan 8.190 nan 0.000 0.451 133 S N -0.443 115.065 115.700 -0.320 0.000 2.368 133 S HA -0.215 4.255 4.470 0.000 0.000 0.225 133 S C 2.078 176.342 174.600 -0.560 0.000 1.030 133 S CA 1.949 59.888 58.200 -0.435 0.000 0.999 133 S CB -0.463 62.586 63.200 -0.250 0.000 0.844 133 S HN 0.679 nan 8.310 nan 0.000 0.459 134 T N 2.175 116.502 114.554 -0.379 0.000 2.684 134 T HA -0.075 4.275 4.350 0.000 0.000 0.267 134 T C 1.944 176.443 174.700 -0.336 0.000 1.036 134 T CA 1.301 63.199 62.100 -0.336 0.000 1.148 134 T CB -0.449 68.282 68.868 -0.228 0.000 0.863 134 T HN 0.185 nan 8.240 nan 0.000 0.436 135 V N 1.551 121.290 119.914 -0.293 0.000 2.295 135 V HA -0.109 4.011 4.120 0.000 0.000 0.246 135 V C 2.443 178.363 176.094 -0.289 0.000 1.049 135 V CA 1.481 63.636 62.300 -0.243 0.000 1.024 135 V CB -0.633 31.074 31.823 -0.193 0.000 0.648 135 V HN 0.465 nan 8.190 nan 0.000 0.447 136 L N 0.601 121.584 121.223 -0.401 0.000 2.362 136 L HA -0.090 4.250 4.340 0.000 0.000 0.219 136 L C 2.198 178.788 176.870 -0.466 0.000 1.134 136 L CA 1.771 56.338 54.840 -0.455 0.000 0.807 136 L CB -0.742 40.937 42.059 -0.634 0.000 0.927 136 L HN 0.596 nan 8.230 nan 0.000 0.447 137 T N -5.470 108.684 114.554 -0.666 0.000 3.092 137 T HA 0.042 4.392 4.350 0.000 0.000 0.258 137 T C 1.682 176.019 174.700 -0.605 0.000 1.031 137 T CA 0.373 61.906 62.100 -0.945 0.000 0.925 137 T CB 0.168 68.345 68.868 -1.152 0.000 1.036 137 T HN 0.287 nan 8.240 nan 0.000 0.544 138 S N 1.834 117.343 115.700 -0.317 0.000 2.453 138 S HA 0.067 4.537 4.470 0.000 0.000 0.231 138 S C 1.475 176.032 174.600 -0.071 0.000 1.005 138 S CA 0.132 58.221 58.200 -0.185 0.000 0.949 138 S CB -0.392 62.720 63.200 -0.147 0.000 0.774 138 S HN 0.566 nan 8.310 nan 0.000 0.510 139 K N -0.371 120.037 120.400 0.014 0.000 2.440 139 K HA 0.282 4.602 4.320 0.000 0.000 0.206 139 K C 0.221 176.943 176.600 0.203 0.000 1.025 139 K CA -0.278 56.056 56.287 0.079 0.000 1.135 139 K CB 0.079 32.590 32.500 0.018 0.000 0.856 139 K HN 0.201 nan 8.250 nan 0.000 0.502 140 Y N 1.921 122.202 120.300 -0.031 0.000 2.293 140 Y HA -0.121 4.429 4.550 0.000 0.000 0.291 140 Y C 1.027 176.944 175.900 0.030 0.000 1.137 140 Y CA 0.688 58.791 58.100 0.004 0.000 1.202 140 Y CB -0.004 38.453 38.460 -0.006 0.000 0.990 140 Y HN 0.148 nan 8.280 nan 0.000 0.537 141 R N 0.000 120.608 120.500 0.180 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.164 56.100 0.107 0.000 0.921 141 R CB 0.000 30.357 30.300 0.094 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535