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 2hqt_1_D DATA FIRST_RESID 3 DATA SEQUENCE MSDLVTKFES LIISKYPVSF TKEQSAQAAQ WESVLKSGQI QPHLDQLNLV DATA SEQUENCE LRDNTFIVST LYPTSTDVHV FEVALPLIKD LVASSKDVKS TYTTYRHILR DATA SEQUENCE WIDYMQNLLE VSSTDKLEIN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.349 176.300 0.081 0.000 1.140 3 M CA 0.000 55.357 55.300 0.096 0.000 0.988 3 M CB 0.000 32.645 32.600 0.076 0.000 1.302 4 S N -0.015 115.743 115.700 0.098 0.000 2.611 4 S HA 0.350 4.820 4.470 -0.001 0.000 0.252 4 S C 0.568 175.217 174.600 0.082 0.000 1.369 4 S CA 0.953 59.204 58.200 0.084 0.000 0.975 4 S CB 0.500 63.759 63.200 0.098 0.000 0.937 4 S HN 0.815 nan 8.310 nan 0.000 0.584 5 D N 0.095 120.536 120.400 0.069 0.000 2.183 5 D HA 0.069 4.709 4.640 -0.001 0.000 0.203 5 D C 1.772 178.117 176.300 0.076 0.000 0.969 5 D CA 0.833 54.870 54.000 0.061 0.000 0.842 5 D CB -0.338 40.490 40.800 0.047 0.000 0.957 5 D HN 0.492 nan 8.370 nan 0.000 0.484 6 L N -0.192 121.088 121.223 0.095 0.000 2.179 6 L HA -0.062 4.278 4.340 -0.001 0.000 0.208 6 L C 2.337 179.280 176.870 0.121 0.000 1.096 6 L CA 0.334 55.240 54.840 0.110 0.000 0.779 6 L CB -0.119 42.026 42.059 0.144 0.000 0.922 6 L HN -0.067 nan 8.230 nan 0.000 0.443 7 V N -0.513 119.479 119.914 0.129 0.000 2.379 7 V HA -0.236 3.883 4.120 -0.001 0.000 0.245 7 V C 2.560 178.752 176.094 0.163 0.000 1.044 7 V CA 2.212 64.609 62.300 0.162 0.000 1.036 7 V CB -0.648 31.282 31.823 0.179 0.000 0.664 7 V HN 0.449 nan 8.190 nan 0.000 0.453 8 T N -0.083 114.535 114.554 0.108 0.000 2.720 8 T HA -0.276 4.074 4.350 -0.001 0.000 0.268 8 T C 1.978 176.710 174.700 0.053 0.000 1.037 8 T CA 2.035 64.176 62.100 0.068 0.000 1.144 8 T CB -0.237 68.660 68.868 0.048 0.000 0.864 8 T HN 0.345 nan 8.240 nan 0.000 0.444 9 K N 1.044 121.484 120.400 0.067 0.000 2.002 9 K HA -0.070 4.250 4.320 -0.001 0.000 0.209 9 K C 1.864 178.498 176.600 0.057 0.000 1.048 9 K CA 1.294 57.609 56.287 0.047 0.000 0.930 9 K CB -0.901 31.629 32.500 0.050 0.000 0.714 9 K HN 0.284 nan 8.250 nan 0.000 0.438 10 F N 2.057 121.979 119.950 -0.047 0.000 2.065 10 F HA -0.197 4.329 4.527 -0.001 0.000 0.298 10 F C 1.618 177.384 175.800 -0.056 0.000 1.112 10 F CA 2.175 60.135 58.000 -0.066 0.000 1.212 10 F CB -0.437 38.517 39.000 -0.078 0.000 0.975 10 F HN 0.225 nan 8.300 nan 0.000 0.476 11 E N -0.378 119.721 120.200 -0.170 0.000 2.333 11 E HA -0.162 4.187 4.350 -0.001 0.000 0.198 11 E C 2.192 178.661 176.600 -0.217 0.000 1.007 11 E CA 1.068 57.305 56.400 -0.272 0.000 0.845 11 E CB -0.304 29.350 29.700 -0.077 0.000 0.766 11 E HN 0.542 nan 8.360 nan 0.000 0.507 12 S N 0.190 115.801 115.700 -0.147 0.000 2.522 12 S HA 0.006 4.476 4.470 -0.001 0.000 0.227 12 S C 0.879 175.392 174.600 -0.145 0.000 0.986 12 S CA -0.029 58.101 58.200 -0.116 0.000 0.929 12 S CB -0.157 63.003 63.200 -0.067 0.000 0.769 12 S HN 0.040 nan 8.310 nan 0.000 0.529 13 L N 1.420 122.517 121.223 -0.209 0.000 2.350 13 L HA 0.427 4.767 4.340 -0.001 0.000 0.275 13 L C 1.536 178.259 176.870 -0.245 0.000 1.099 13 L CA -0.371 54.345 54.840 -0.206 0.000 0.808 13 L CB 0.818 42.753 42.059 -0.206 0.000 1.149 13 L HN 0.112 nan 8.230 nan 0.000 0.442 14 I N 2.486 122.945 120.570 -0.186 0.000 2.493 14 I HA -0.227 3.943 4.170 -0.001 0.000 0.254 14 I C 2.163 178.153 176.117 -0.212 0.000 1.160 14 I CA 1.149 62.345 61.300 -0.174 0.000 1.445 14 I CB 0.320 38.242 38.000 -0.128 0.000 1.086 14 I HN 0.795 nan 8.210 nan 0.000 0.433 15 I N -0.260 120.152 120.570 -0.264 0.000 2.850 15 I HA -0.168 4.002 4.170 -0.001 0.000 0.266 15 I C 2.295 178.264 176.117 -0.247 0.000 1.257 15 I CA 1.559 62.660 61.300 -0.331 0.000 1.465 15 I CB -1.373 36.386 38.000 -0.402 0.000 1.091 15 I HN 0.236 nan 8.210 nan 0.000 0.467 16 S N 0.087 115.533 115.700 -0.423 0.000 2.561 16 S HA 0.030 4.499 4.470 -0.001 0.000 0.225 16 S C 1.635 176.090 174.600 -0.242 0.000 0.977 16 S CA 0.347 58.196 58.200 -0.586 0.000 0.926 16 S CB -0.424 62.062 63.200 -1.190 0.000 0.769 16 S HN 0.553 nan 8.310 nan 0.000 0.533 17 K N 0.066 120.374 120.400 -0.152 0.000 2.358 17 K HA 0.305 4.625 4.320 -0.001 0.000 0.197 17 K C -0.378 176.214 176.600 -0.014 0.000 1.025 17 K CA -0.347 55.889 56.287 -0.085 0.000 1.104 17 K CB 0.113 32.552 32.500 -0.102 0.000 0.855 17 K HN 0.527 nan 8.250 nan 0.000 0.531 18 Y N 2.484 122.722 120.300 -0.103 0.000 2.436 18 Y HA 0.138 4.688 4.550 -0.001 0.000 0.336 18 Y C -2.095 173.792 175.900 -0.022 0.000 1.049 18 Y CA -2.707 55.368 58.100 -0.043 0.000 1.294 18 Y CB 0.464 38.923 38.460 -0.001 0.000 1.179 18 Y HN 0.005 nan 8.280 nan 0.000 0.520 19 P HA -0.015 nan 4.420 nan 0.000 0.267 19 P C -0.959 176.395 177.300 0.091 0.000 1.205 19 P CA -0.072 63.017 63.100 -0.018 0.000 0.765 19 P CB 0.766 32.404 31.700 -0.105 0.000 0.828 20 V N 3.580 123.477 119.914 -0.029 0.000 2.455 20 V HA 0.111 4.231 4.120 -0.001 0.000 0.273 20 V C 0.643 176.643 176.094 -0.157 0.000 1.045 20 V CA 0.535 62.720 62.300 -0.191 0.000 0.976 20 V CB 0.701 32.146 31.823 -0.631 0.000 0.993 20 V HN 0.579 nan 8.190 nan 0.000 0.475 21 S N 7.657 123.346 115.700 -0.018 0.000 2.468 21 S HA 0.477 4.947 4.470 -0.001 0.000 0.190 21 S C -0.302 174.406 174.600 0.180 0.000 1.445 21 S CA -0.597 57.632 58.200 0.049 0.000 1.084 21 S CB -0.283 62.962 63.200 0.075 0.000 1.175 21 S HN 0.561 nan 8.310 nan 0.000 0.484 22 F N 2.851 122.846 119.950 0.074 0.000 2.506 22 F HA 0.146 4.673 4.527 -0.000 0.000 0.351 22 F C 1.828 177.659 175.800 0.052 0.000 1.136 22 F CA -0.576 57.463 58.000 0.066 0.000 1.298 22 F CB 0.899 39.938 39.000 0.066 0.000 1.145 22 F HN 0.383 nan 8.300 nan 0.000 0.593 23 T N -0.234 114.457 114.554 0.228 0.000 2.754 23 T HA 0.241 4.591 4.350 -0.001 0.000 0.286 23 T C 1.159 175.909 174.700 0.082 0.000 0.997 23 T CA -0.294 61.875 62.100 0.114 0.000 0.982 23 T CB 1.265 70.169 68.868 0.060 0.000 1.027 23 T HN 0.727 nan 8.240 nan 0.000 0.529 24 K N 0.094 120.526 120.400 0.054 0.000 2.074 24 K HA -0.055 4.264 4.320 -0.001 0.000 0.209 24 K C 2.631 179.231 176.600 -0.000 0.000 1.048 24 K CA 2.496 58.804 56.287 0.034 0.000 0.926 24 K CB -2.020 30.495 32.500 0.025 0.000 0.713 24 K HN 0.955 nan 8.250 nan 0.000 0.444 25 E N 0.996 121.186 120.200 -0.017 0.000 2.072 25 E HA -0.218 4.132 4.350 -0.001 0.000 0.191 25 E C 2.208 178.747 176.600 -0.102 0.000 0.985 25 E CA 1.404 57.777 56.400 -0.045 0.000 0.801 25 E CB -0.557 29.122 29.700 -0.035 0.000 0.750 25 E HN 0.856 nan 8.360 nan 0.000 0.452 26 Q N -0.002 119.699 119.800 -0.165 0.000 2.020 26 Q HA -0.096 4.243 4.340 -0.001 0.000 0.202 26 Q C 2.741 178.449 176.000 -0.487 0.000 0.982 26 Q CA 1.687 57.235 55.803 -0.425 0.000 0.838 26 Q CB -0.124 28.216 28.738 -0.664 0.000 0.899 26 Q HN 0.493 nan 8.270 nan 0.000 0.423 27 S N 0.639 116.198 115.700 -0.236 0.000 2.365 27 S HA -0.256 4.214 4.470 -0.001 0.000 0.225 27 S C 2.039 176.630 174.600 -0.016 0.000 1.039 27 S CA 1.213 59.414 58.200 0.002 0.000 1.033 27 S CB -0.422 62.857 63.200 0.132 0.000 0.887 27 S HN 0.531 nan 8.310 nan 0.000 0.447 28 A N 1.034 123.833 122.820 -0.035 0.000 1.883 28 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 28 A C 2.090 179.641 177.584 -0.055 0.000 1.186 28 A CA 1.776 53.791 52.037 -0.036 0.000 0.624 28 A CB -0.694 18.283 19.000 -0.040 0.000 0.822 28 A HN 0.607 nan 8.150 nan 0.000 0.444 29 Q N -0.895 118.861 119.800 -0.074 0.000 2.119 29 Q HA -0.017 4.322 4.340 -0.001 0.000 0.201 29 Q C 2.429 178.472 176.000 0.071 0.000 0.972 29 Q CA 1.133 56.914 55.803 -0.036 0.000 0.847 29 Q CB -0.358 28.376 28.738 -0.007 0.000 0.903 29 Q HN 0.690 nan 8.270 nan 0.000 0.433 30 A N 1.241 124.079 122.820 0.030 0.000 1.902 30 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 30 A C 2.300 179.976 177.584 0.152 0.000 1.181 30 A CA 1.624 53.748 52.037 0.146 0.000 0.623 30 A CB -0.764 18.338 19.000 0.169 0.000 0.818 30 A HN 0.392 nan 8.150 nan 0.000 0.443 31 A N -1.022 121.846 122.820 0.080 0.000 1.930 31 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 31 A C 2.200 179.783 177.584 -0.002 0.000 1.175 31 A CA 1.689 53.757 52.037 0.051 0.000 0.627 31 A CB -0.556 18.463 19.000 0.032 0.000 0.815 31 A HN 0.636 nan 8.150 nan 0.000 0.443 32 Q N -1.266 118.490 119.800 -0.073 0.000 2.061 32 Q HA -0.236 4.104 4.340 -0.001 0.000 0.204 32 Q C 1.928 177.766 176.000 -0.271 0.000 0.984 32 Q CA 2.063 57.735 55.803 -0.220 0.000 0.846 32 Q CB -0.211 28.311 28.738 -0.361 0.000 0.902 32 Q HN 0.849 nan 8.270 nan 0.000 0.421 33 W N 0.974 122.233 121.300 -0.068 0.000 2.436 33 W HA -0.076 4.584 4.660 -0.000 0.000 0.284 33 W C 2.236 178.729 176.519 -0.043 0.000 1.225 33 W CA 0.727 58.029 57.345 -0.072 0.000 1.271 33 W CB -0.000 29.439 29.460 -0.035 0.000 1.114 33 W HN 0.341 nan 8.180 nan 0.000 0.559 34 E N 0.157 120.468 120.200 0.185 0.000 2.058 34 E HA -0.212 4.137 4.350 -0.001 0.000 0.194 34 E C 2.142 178.763 176.600 0.035 0.000 0.997 34 E CA 1.814 58.278 56.400 0.106 0.000 0.801 34 E CB -0.217 29.536 29.700 0.087 0.000 0.746 34 E HN 0.079 nan 8.360 nan 0.000 0.450 35 S N 0.063 115.757 115.700 -0.010 0.000 2.365 35 S HA -0.175 4.295 4.470 -0.001 0.000 0.225 35 S C 2.081 176.642 174.600 -0.066 0.000 1.039 35 S CA 1.267 59.440 58.200 -0.046 0.000 1.033 35 S CB -0.308 62.845 63.200 -0.078 0.000 0.887 35 S HN 0.139 nan 8.310 nan 0.000 0.447 36 V N 2.140 121.976 119.914 -0.130 0.000 2.287 36 V HA -0.210 3.909 4.120 -0.001 0.000 0.248 36 V C 2.199 178.283 176.094 -0.015 0.000 1.053 36 V CA 1.722 63.917 62.300 -0.174 0.000 1.027 36 V CB -0.786 30.822 31.823 -0.359 0.000 0.646 36 V HN 0.406 nan 8.190 nan 0.000 0.447 37 L N -0.655 120.598 121.223 0.050 0.000 1.994 37 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 37 L C 2.595 179.481 176.870 0.026 0.000 1.071 37 L CA 1.864 56.741 54.840 0.062 0.000 0.745 37 L CB -0.654 41.451 42.059 0.077 0.000 0.892 37 L HN 0.236 nan 8.230 nan 0.000 0.431 38 K N -0.065 120.341 120.400 0.009 0.000 2.147 38 K HA -0.128 4.192 4.320 -0.001 0.000 0.205 38 K C 2.113 178.716 176.600 0.004 0.000 1.049 38 K CA 1.648 57.935 56.287 0.000 0.000 0.936 38 K CB -0.154 32.342 32.500 -0.006 0.000 0.722 38 K HN 0.377 nan 8.250 nan 0.000 0.446 39 S N -0.457 115.245 115.700 0.003 0.000 2.607 39 S HA 0.071 4.541 4.470 -0.001 0.000 0.224 39 S C 1.271 175.885 174.600 0.024 0.000 0.969 39 S CA 0.349 58.555 58.200 0.010 0.000 0.927 39 S CB 0.118 63.321 63.200 0.005 0.000 0.772 39 S HN 0.416 nan 8.310 nan 0.000 0.533 40 G N 1.357 110.174 108.800 0.028 0.000 2.198 40 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.260 40 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.260 40 G C 0.304 175.241 174.900 0.061 0.000 1.025 40 G CA 0.303 45.426 45.100 0.039 0.000 0.769 40 G HN 0.526 nan 8.290 nan 0.000 0.507 41 Q N -0.413 119.437 119.800 0.083 0.000 2.186 41 Q HA 0.341 4.681 4.340 -0.001 0.000 0.241 41 Q C 2.245 178.385 176.000 0.234 0.000 0.849 41 Q CA -0.608 55.285 55.803 0.150 0.000 1.053 41 Q CB 0.112 28.965 28.738 0.193 0.000 1.146 41 Q HN 0.568 nan 8.270 nan 0.000 0.475 42 I N 0.367 121.038 120.570 0.168 0.000 2.335 42 I HA -0.299 3.871 4.170 -0.001 0.000 0.251 42 I C 2.265 178.507 176.117 0.207 0.000 1.129 42 I CA 1.497 62.922 61.300 0.210 0.000 1.402 42 I CB -0.296 37.794 38.000 0.150 0.000 1.069 42 I HN 0.396 nan 8.210 nan 0.000 0.424 43 Q N 1.172 121.054 119.800 0.137 0.000 2.020 43 Q HA -0.137 4.203 4.340 -0.001 0.000 0.202 43 Q C -0.714 175.347 176.000 0.102 0.000 0.982 43 Q CA 1.977 57.836 55.803 0.093 0.000 0.838 43 Q CB -0.619 28.153 28.738 0.056 0.000 0.899 43 Q HN 0.295 nan 8.270 nan 0.000 0.423 44 P HA -0.120 nan 4.420 nan 0.000 0.231 44 P C -0.262 176.984 177.300 -0.090 0.000 1.158 44 P CA 1.328 64.423 63.100 -0.007 0.000 0.763 44 P CB -0.074 31.589 31.700 -0.061 0.000 0.805 45 H N -1.642 117.482 119.070 0.089 0.000 2.549 45 H HA 0.244 4.800 4.556 -0.001 0.000 0.279 45 H C 1.893 177.348 175.328 0.211 0.000 1.018 45 H CA -0.094 56.029 56.048 0.125 0.000 1.175 45 H CB -0.385 29.448 29.762 0.118 0.000 1.485 45 H HN 0.002 nan 8.280 nan 0.000 0.543 46 L N 0.079 121.450 121.223 0.248 0.000 2.046 46 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 46 L C 1.552 178.583 176.870 0.269 0.000 1.077 46 L CA 1.200 56.169 54.840 0.216 0.000 0.747 46 L CB -0.072 42.059 42.059 0.120 0.000 0.896 46 L HN 0.338 nan 8.230 nan 0.000 0.432 47 D N -0.533 120.011 120.400 0.241 0.000 2.117 47 D HA -0.227 4.412 4.640 -0.001 0.000 0.197 47 D C 2.097 178.501 176.300 0.173 0.000 0.987 47 D CA 0.997 55.116 54.000 0.198 0.000 0.829 47 D CB -0.091 40.778 40.800 0.114 0.000 0.961 47 D HN 0.341 nan 8.370 nan 0.000 0.460 48 Q N -0.100 119.809 119.800 0.181 0.000 2.061 48 Q HA -0.169 4.171 4.340 -0.001 0.000 0.204 48 Q C 2.181 178.352 176.000 0.285 0.000 0.984 48 Q CA 0.893 56.821 55.803 0.208 0.000 0.846 48 Q CB -0.160 28.708 28.738 0.216 0.000 0.902 48 Q HN 0.161 nan 8.270 nan 0.000 0.421 49 L N 1.546 122.989 121.223 0.367 0.000 2.042 49 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 49 L C 1.969 178.855 176.870 0.026 0.000 1.076 49 L CA 2.081 57.006 54.840 0.142 0.000 0.749 49 L CB -1.002 41.025 42.059 -0.054 0.000 0.893 49 L HN 0.355 nan 8.230 nan 0.000 0.432 50 N N -0.691 118.087 118.700 0.130 0.000 2.166 50 N HA -0.202 4.537 4.740 -0.001 0.000 0.186 50 N C 1.946 177.559 175.510 0.172 0.000 1.019 50 N CA 1.477 54.638 53.050 0.185 0.000 0.856 50 N CB -0.037 38.612 38.487 0.270 0.000 0.993 50 N HN 0.382 nan 8.380 nan 0.000 0.426 51 L N 1.289 122.585 121.223 0.120 0.000 2.056 51 L HA -0.047 4.292 4.340 -0.001 0.000 0.207 51 L C 2.252 179.114 176.870 -0.014 0.000 1.078 51 L CA 1.144 56.013 54.840 0.048 0.000 0.749 51 L CB -0.725 41.366 42.059 0.052 0.000 0.901 51 L HN -0.078 nan 8.230 nan 0.000 0.433 52 V N -0.143 119.782 119.914 0.018 0.000 2.287 52 V HA -0.318 3.801 4.120 -0.001 0.000 0.248 52 V C 2.520 178.547 176.094 -0.111 0.000 1.053 52 V CA 2.205 64.494 62.300 -0.019 0.000 1.027 52 V CB -0.563 31.290 31.823 0.050 0.000 0.646 52 V HN 0.445 nan 8.190 nan 0.000 0.447 53 L N -0.665 120.473 121.223 -0.140 0.000 2.395 53 L HA -0.052 4.287 4.340 -0.001 0.000 0.218 53 L C 2.595 179.362 176.870 -0.172 0.000 1.130 53 L CA 0.829 55.565 54.840 -0.173 0.000 0.826 53 L CB -0.533 41.410 42.059 -0.193 0.000 0.941 53 L HN 0.266 nan 8.230 nan 0.000 0.451 54 R N 0.451 120.766 120.500 -0.309 0.000 2.091 54 R HA -0.186 4.153 4.340 -0.001 0.000 0.238 54 R C 1.096 177.196 176.300 -0.334 0.000 1.136 54 R CA 1.969 57.675 56.100 -0.656 0.000 0.959 54 R CB 0.063 29.944 30.300 -0.699 0.000 0.856 54 R HN 0.337 nan 8.270 nan 0.000 0.437 55 D N -0.732 119.536 120.400 -0.219 0.000 2.407 55 D HA 0.101 4.740 4.640 -0.001 0.000 0.208 55 D C -0.378 175.840 176.300 -0.136 0.000 1.083 55 D CA 0.251 54.159 54.000 -0.154 0.000 0.844 55 D CB 0.355 41.086 40.800 -0.116 0.000 0.967 55 D HN 0.178 nan 8.370 nan 0.000 0.506 56 N N 0.022 118.630 118.700 -0.153 0.000 2.296 56 N HA 0.147 4.887 4.740 -0.001 0.000 0.294 56 N C 0.597 175.969 175.510 -0.229 0.000 1.033 56 N CA -0.161 52.795 53.050 -0.157 0.000 0.839 56 N CB 2.418 40.834 38.487 -0.118 0.000 1.395 56 N HN -0.278 nan 8.380 nan 0.000 0.479 57 T N 0.918 115.284 114.554 -0.313 0.000 2.746 57 T HA 0.035 4.384 4.350 -0.001 0.000 0.267 57 T C 0.277 174.494 174.700 -0.806 0.000 1.039 57 T CA 1.519 63.261 62.100 -0.597 0.000 1.142 57 T CB -0.065 68.370 68.868 -0.721 0.000 0.866 57 T HN 0.406 nan 8.240 nan 0.000 0.444 58 F N -1.334 118.552 119.950 -0.106 0.000 2.598 58 F HA 0.495 5.022 4.527 -0.001 0.000 0.327 58 F C 1.168 176.875 175.800 -0.156 0.000 1.057 58 F CA -1.214 56.742 58.000 -0.073 0.000 0.957 58 F CB 1.227 40.206 39.000 -0.035 0.000 1.278 58 F HN -0.209 nan 8.300 nan 0.000 0.484 59 I N 0.703 121.267 120.570 -0.010 0.000 2.194 59 I HA -0.201 3.969 4.170 -0.001 0.000 0.246 59 I C 1.079 177.148 176.117 -0.081 0.000 1.093 59 I CA 1.300 62.464 61.300 -0.226 0.000 1.355 59 I CB -0.291 37.438 38.000 -0.452 0.000 1.046 59 I HN 0.289 nan 8.210 nan 0.000 0.413 60 V N 0.545 120.457 119.914 -0.004 0.000 3.110 60 V HA 0.166 4.285 4.120 -0.001 0.000 0.368 60 V C 0.605 176.689 176.094 -0.016 0.000 1.332 60 V CA -0.119 62.154 62.300 -0.045 0.000 1.287 60 V CB -0.672 31.069 31.823 -0.136 0.000 1.277 60 V HN 0.485 nan 8.190 nan 0.000 0.502 61 S N 0.897 116.608 115.700 0.018 0.000 3.631 61 S HA -0.168 4.302 4.470 -0.001 0.000 0.366 61 S C 0.629 175.268 174.600 0.065 0.000 0.993 61 S CA 1.038 59.248 58.200 0.018 0.000 1.167 61 S CB -1.723 61.468 63.200 -0.015 0.000 0.909 61 S HN 1.010 nan 8.310 nan 0.000 0.478 62 T N -1.889 112.745 114.554 0.132 0.000 2.949 62 T HA 0.748 5.098 4.350 -0.001 0.000 0.287 62 T C 1.191 175.922 174.700 0.053 0.000 1.034 62 T CA -1.168 61.003 62.100 0.119 0.000 1.018 62 T CB 1.148 70.119 68.868 0.172 0.000 1.135 62 T HN 0.078 nan 8.240 nan 0.000 0.532 63 L N -0.712 120.398 121.223 -0.189 0.000 2.313 63 L HA 0.197 4.536 4.340 -0.001 0.000 0.214 63 L C -0.114 176.264 176.870 -0.820 0.000 1.119 63 L CA 0.778 55.299 54.840 -0.531 0.000 0.809 63 L CB -0.210 41.352 42.059 -0.828 0.000 0.933 63 L HN 0.615 nan 8.230 nan 0.000 0.449 64 Y N -1.964 118.261 120.300 -0.125 0.000 2.576 64 Y HA 0.409 4.958 4.550 -0.000 0.000 0.346 64 Y C -2.270 173.182 175.900 -0.747 0.000 1.018 64 Y CA -3.024 54.841 58.100 -0.393 0.000 1.050 64 Y CB 0.746 39.037 38.460 -0.282 0.000 1.280 64 Y HN -0.275 nan 8.280 nan 0.000 0.474 65 P HA 0.033 nan 4.420 nan 0.000 0.266 65 P C -0.319 176.876 177.300 -0.175 0.000 1.195 65 P CA 0.113 62.791 63.100 -0.702 0.000 0.768 65 P CB 0.544 31.967 31.700 -0.460 0.000 0.838 66 T N -2.253 112.198 114.554 -0.172 0.000 2.919 66 T HA 0.306 4.656 4.350 -0.001 0.000 0.282 66 T C 1.414 175.873 174.700 -0.402 0.000 1.020 66 T CA -0.042 62.023 62.100 -0.057 0.000 0.994 66 T CB 0.657 69.610 68.868 0.141 0.000 1.180 66 T HN 0.280 nan 8.240 nan 0.000 0.566 67 S N -0.072 115.468 115.700 -0.266 0.000 2.419 67 S HA -0.159 4.311 4.470 -0.001 0.000 0.235 67 S C 1.850 176.223 174.600 -0.378 0.000 1.019 67 S CA 1.735 59.657 58.200 -0.462 0.000 0.982 67 S CB -1.641 61.466 63.200 -0.156 0.000 0.789 67 S HN 0.788 nan 8.310 nan 0.000 0.490 68 T N 2.540 117.062 114.554 -0.053 0.000 2.684 68 T HA -0.122 4.228 4.350 -0.001 0.000 0.267 68 T C 1.486 176.188 174.700 0.004 0.000 1.036 68 T CA 1.618 63.754 62.100 0.060 0.000 1.148 68 T CB -0.642 68.290 68.868 0.107 0.000 0.863 68 T HN 0.520 nan 8.240 nan 0.000 0.436 69 D N 0.762 121.148 120.400 -0.024 0.000 2.123 69 D HA -0.079 4.561 4.640 -0.001 0.000 0.196 69 D C 2.268 178.630 176.300 0.103 0.000 0.992 69 D CA 0.959 55.059 54.000 0.167 0.000 0.833 69 D CB -0.178 40.703 40.800 0.136 0.000 0.954 69 D HN 0.225 nan 8.370 nan 0.000 0.455 70 V N 0.958 120.730 119.914 -0.236 0.000 2.295 70 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 70 V C 2.055 178.161 176.094 0.021 0.000 1.049 70 V CA 1.723 63.879 62.300 -0.240 0.000 1.024 70 V CB -0.720 30.746 31.823 -0.595 0.000 0.648 70 V HN 0.274 nan 8.190 nan 0.000 0.447 71 H N -0.944 118.155 119.070 0.049 0.000 2.357 71 H HA -0.084 4.472 4.556 -0.001 0.000 0.301 71 H C 2.260 177.653 175.328 0.108 0.000 1.082 71 H CA 1.303 57.396 56.048 0.075 0.000 1.342 71 H CB 0.011 29.811 29.762 0.064 0.000 1.389 71 H HN 0.247 nan 8.280 nan 0.000 0.511 72 V N 0.787 120.854 119.914 0.255 0.000 2.358 72 V HA -0.251 3.869 4.120 -0.001 0.000 0.246 72 V C 2.085 178.378 176.094 0.332 0.000 1.047 72 V CA 1.723 64.148 62.300 0.208 0.000 1.035 72 V CB -0.633 31.192 31.823 0.005 0.000 0.658 72 V HN 0.344 nan 8.190 nan 0.000 0.452 73 F N 1.518 121.647 119.950 0.298 0.000 2.126 73 F HA -0.239 4.288 4.527 -0.001 0.000 0.299 73 F C 2.446 178.266 175.800 0.034 0.000 1.096 73 F CA 2.319 60.376 58.000 0.094 0.000 1.255 73 F CB -0.245 38.593 39.000 -0.270 0.000 0.997 73 F HN 0.236 nan 8.300 nan 0.000 0.479 74 E N -0.369 119.808 120.200 -0.038 0.000 2.153 74 E HA -0.164 4.186 4.350 -0.001 0.000 0.194 74 E C 1.945 178.458 176.600 -0.144 0.000 0.988 74 E CA 1.578 57.900 56.400 -0.131 0.000 0.811 74 E CB -0.084 29.652 29.700 0.060 0.000 0.746 74 E HN 0.366 nan 8.360 nan 0.000 0.466 75 V N 0.167 120.048 119.914 -0.054 0.000 2.575 75 V HA 0.019 4.138 4.120 -0.001 0.000 0.242 75 V C 2.223 178.282 176.094 -0.059 0.000 1.045 75 V CA 1.222 63.502 62.300 -0.034 0.000 1.065 75 V CB -0.129 31.712 31.823 0.030 0.000 0.717 75 V HN 0.397 nan 8.190 nan 0.000 0.467 76 A N 0.316 123.117 122.820 -0.030 0.000 1.930 76 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 76 A C 2.126 179.651 177.584 -0.098 0.000 1.175 76 A CA 1.964 54.001 52.037 -0.000 0.000 0.627 76 A CB -0.531 18.579 19.000 0.184 0.000 0.815 76 A HN 0.434 nan 8.150 nan 0.000 0.443 77 L N 0.939 121.981 121.223 -0.303 0.000 1.955 77 L HA -0.088 4.252 4.340 -0.001 0.000 0.213 77 L C -0.653 176.110 176.870 -0.179 0.000 1.072 77 L CA 2.904 57.541 54.840 -0.338 0.000 0.755 77 L CB -1.398 40.222 42.059 -0.732 0.000 0.888 77 L HN 0.208 nan 8.230 nan 0.000 0.432 78 P HA -0.183 nan 4.420 nan 0.000 0.216 78 P C 2.105 179.366 177.300 -0.066 0.000 1.150 78 P CA 1.329 64.371 63.100 -0.096 0.000 0.837 78 P CB -0.213 31.436 31.700 -0.085 0.000 0.786 79 L N -0.502 120.681 121.223 -0.068 0.000 2.017 79 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 79 L C 2.241 179.069 176.870 -0.071 0.000 1.073 79 L CA 1.870 56.676 54.840 -0.057 0.000 0.745 79 L CB -1.463 40.565 42.059 -0.052 0.000 0.894 79 L HN -0.215 nan 8.230 nan 0.000 0.432 80 I N -0.131 120.389 120.570 -0.084 0.000 2.226 80 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 80 I C 2.432 178.536 176.117 -0.022 0.000 1.100 80 I CA 1.294 62.544 61.300 -0.083 0.000 1.374 80 I CB -0.888 37.080 38.000 -0.054 0.000 1.057 80 I HN 0.252 nan 8.210 nan 0.000 0.413 81 K N 0.275 120.666 120.400 -0.016 0.000 2.063 81 K HA -0.193 4.127 4.320 -0.001 0.000 0.208 81 K C 1.696 178.295 176.600 -0.001 0.000 1.048 81 K CA 1.593 57.883 56.287 0.005 0.000 0.928 81 K CB -0.288 32.209 32.500 -0.005 0.000 0.713 81 K HN 0.334 nan 8.250 nan 0.000 0.442 82 D N 0.832 121.223 120.400 -0.016 0.000 2.117 82 D HA -0.114 4.526 4.640 -0.001 0.000 0.198 82 D C 1.889 178.182 176.300 -0.011 0.000 0.982 82 D CA 0.892 54.883 54.000 -0.013 0.000 0.828 82 D CB -0.133 40.657 40.800 -0.017 0.000 0.967 82 D HN -0.014 nan 8.370 nan 0.000 0.464 83 L N 0.587 121.800 121.223 -0.016 0.000 2.083 83 L HA -0.124 4.215 4.340 -0.001 0.000 0.209 83 L C 2.513 179.382 176.870 -0.003 0.000 1.083 83 L CA 0.915 55.754 54.840 -0.003 0.000 0.752 83 L CB -0.859 41.193 42.059 -0.012 0.000 0.899 83 L HN -0.058 nan 8.230 nan 0.000 0.433 84 V N -0.543 119.367 119.914 -0.007 0.000 2.358 84 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 84 V C 2.662 178.732 176.094 -0.040 0.000 1.047 84 V CA 1.502 63.777 62.300 -0.042 0.000 1.035 84 V CB -1.031 30.797 31.823 0.008 0.000 0.658 84 V HN 0.483 nan 8.190 nan 0.000 0.452 85 A N 0.575 123.387 122.820 -0.013 0.000 1.933 85 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 85 A C 2.247 179.822 177.584 -0.015 0.000 1.175 85 A CA 2.083 54.114 52.037 -0.009 0.000 0.628 85 A CB -0.484 18.515 19.000 -0.001 0.000 0.814 85 A HN 0.685 nan 8.150 nan 0.000 0.444 86 S N -1.038 114.654 115.700 -0.014 0.000 2.572 86 S HA 0.275 4.745 4.470 -0.001 0.000 0.228 86 S C 0.610 175.201 174.600 -0.015 0.000 0.963 86 S CA 0.299 58.493 58.200 -0.011 0.000 0.939 86 S CB -0.376 62.822 63.200 -0.005 0.000 0.804 86 S HN 0.335 nan 8.310 nan 0.000 0.480 87 S N 1.793 117.476 115.700 -0.029 0.000 2.549 87 S HA 0.196 4.666 4.470 -0.001 0.000 0.286 87 S C 1.170 175.748 174.600 -0.036 0.000 1.314 87 S CA -0.486 57.691 58.200 -0.039 0.000 1.062 87 S CB 0.392 63.542 63.200 -0.083 0.000 0.865 87 S HN 0.271 nan 8.310 nan 0.000 0.498 88 K N 2.609 122.993 120.400 -0.028 0.000 2.365 88 K HA 0.067 4.387 4.320 -0.001 0.000 0.199 88 K C 0.002 176.582 176.600 -0.034 0.000 1.045 88 K CA 0.659 56.931 56.287 -0.025 0.000 0.962 88 K CB -0.306 32.183 32.500 -0.017 0.000 0.759 88 K HN 0.729 nan 8.250 nan 0.000 0.469 89 D N -0.528 119.842 120.400 -0.050 0.000 2.318 89 D HA 0.022 4.661 4.640 -0.001 0.000 0.233 89 D C 0.267 176.505 176.300 -0.104 0.000 1.348 89 D CA -0.172 53.793 54.000 -0.059 0.000 0.983 89 D CB 1.069 41.843 40.800 -0.042 0.000 1.416 89 D HN -0.253 nan 8.370 nan 0.000 0.558 90 V N 4.667 124.493 119.914 -0.146 0.000 2.407 90 V HA -0.142 3.978 4.120 -0.001 0.000 0.248 90 V C 2.161 178.030 176.094 -0.375 0.000 1.055 90 V CA 2.102 64.212 62.300 -0.317 0.000 1.049 90 V CB -0.224 31.381 31.823 -0.363 0.000 0.662 90 V HN 0.601 nan 8.190 nan 0.000 0.455 91 K N 0.250 120.562 120.400 -0.146 0.000 2.063 91 K HA -0.201 4.119 4.320 -0.001 0.000 0.208 91 K C 2.346 178.937 176.600 -0.015 0.000 1.048 91 K CA 2.019 58.302 56.287 -0.007 0.000 0.928 91 K CB -0.346 32.176 32.500 0.037 0.000 0.713 91 K HN 0.682 nan 8.250 nan 0.000 0.442 92 S N -0.473 115.196 115.700 -0.052 0.000 2.402 92 S HA -0.101 4.369 4.470 -0.001 0.000 0.229 92 S C 1.825 176.387 174.600 -0.063 0.000 1.021 92 S CA 1.640 59.812 58.200 -0.047 0.000 0.974 92 S CB -0.476 62.696 63.200 -0.047 0.000 0.800 92 S HN 0.348 nan 8.310 nan 0.000 0.484 93 T N 1.194 115.694 114.554 -0.090 0.000 2.737 93 T HA -0.024 4.326 4.350 -0.001 0.000 0.265 93 T C 1.436 176.183 174.700 0.080 0.000 1.038 93 T CA 1.538 63.621 62.100 -0.029 0.000 1.144 93 T CB -0.612 68.219 68.868 -0.060 0.000 0.866 93 T HN 0.448 nan 8.240 nan 0.000 0.434 94 Y N 2.271 122.608 120.300 0.061 0.000 2.114 94 Y HA -0.190 4.360 4.550 -0.001 0.000 0.282 94 Y C 3.152 179.050 175.900 -0.003 0.000 1.165 94 Y CA 1.185 59.317 58.100 0.053 0.000 1.148 94 Y CB -1.707 36.773 38.460 0.033 0.000 0.972 94 Y HN 0.396 nan 8.280 nan 0.000 0.504 95 T N -4.293 110.332 114.554 0.117 0.000 2.915 95 T HA -0.123 4.227 4.350 -0.001 0.000 0.269 95 T C 1.761 176.405 174.700 -0.093 0.000 1.071 95 T CA 1.687 63.790 62.100 0.005 0.000 1.132 95 T CB -0.777 68.091 68.868 -0.000 0.000 0.878 95 T HN 0.260 nan 8.240 nan 0.000 0.479 96 T N 0.442 114.891 114.554 -0.175 0.000 3.023 96 T HA 0.092 4.441 4.350 -0.001 0.000 0.266 96 T C 0.125 174.484 174.700 -0.569 0.000 1.093 96 T CA 0.697 62.538 62.100 -0.433 0.000 1.129 96 T CB -0.303 68.201 68.868 -0.607 0.000 0.899 96 T HN 0.656 nan 8.240 nan 0.000 0.491 97 Y N 0.174 120.479 120.300 0.008 0.000 2.634 97 Y HA 0.403 4.953 4.550 -0.001 0.000 0.292 97 Y C 1.596 177.469 175.900 -0.045 0.000 0.996 97 Y CA -0.893 57.214 58.100 0.012 0.000 1.165 97 Y CB 0.246 38.751 38.460 0.074 0.000 1.194 97 Y HN -0.083 nan 8.280 nan 0.000 0.585 98 R N -0.301 120.120 120.500 -0.131 0.000 2.105 98 R HA -0.147 4.192 4.340 -0.001 0.000 0.239 98 R C 1.153 177.339 176.300 -0.190 0.000 1.135 98 R CA 1.614 57.575 56.100 -0.232 0.000 0.967 98 R CB -0.106 29.922 30.300 -0.453 0.000 0.861 98 R HN 0.542 nan 8.270 nan 0.000 0.442 99 H N -0.002 119.135 119.070 0.112 0.000 2.415 99 H HA 0.056 4.612 4.556 -0.000 0.000 0.297 99 H C 2.245 177.654 175.328 0.134 0.000 1.048 99 H CA 0.770 56.867 56.048 0.081 0.000 1.365 99 H CB -0.127 29.650 29.762 0.026 0.000 1.421 99 H HN 0.164 nan 8.280 nan 0.000 0.533 100 I N 0.900 121.611 120.570 0.235 0.000 2.226 100 I HA -0.251 3.919 4.170 -0.001 0.000 0.245 100 I C 2.397 178.739 176.117 0.376 0.000 1.100 100 I CA 0.992 62.472 61.300 0.300 0.000 1.374 100 I CB -0.241 37.901 38.000 0.238 0.000 1.057 100 I HN 0.100 nan 8.210 nan 0.000 0.413 101 L N 0.285 121.658 121.223 0.249 0.000 2.056 101 L HA -0.206 4.133 4.340 -0.001 0.000 0.207 101 L C 2.817 179.793 176.870 0.175 0.000 1.078 101 L CA 1.210 56.163 54.840 0.190 0.000 0.749 101 L CB -0.553 41.573 42.059 0.111 0.000 0.901 101 L HN 0.249 nan 8.230 nan 0.000 0.433 102 R N -0.276 120.329 120.500 0.175 0.000 2.083 102 R HA -0.268 4.072 4.340 -0.001 0.000 0.237 102 R C 2.281 178.720 176.300 0.231 0.000 1.137 102 R CA 2.316 58.512 56.100 0.161 0.000 0.951 102 R CB -0.563 29.826 30.300 0.149 0.000 0.851 102 R HN 0.471 nan 8.270 nan 0.000 0.434 103 W N 1.014 122.358 121.300 0.073 0.000 2.418 103 W HA -0.041 4.619 4.660 -0.000 0.000 0.292 103 W C 1.661 178.276 176.519 0.160 0.000 1.213 103 W CA 1.010 58.407 57.345 0.088 0.000 1.283 103 W CB -0.146 29.337 29.460 0.037 0.000 1.119 103 W HN 0.019 nan 8.180 nan 0.000 0.542 104 I N 0.833 121.504 120.570 0.167 0.000 2.226 104 I HA -0.316 3.854 4.170 -0.001 0.000 0.245 104 I C 2.318 178.446 176.117 0.018 0.000 1.100 104 I CA 2.002 63.339 61.300 0.060 0.000 1.374 104 I CB -0.733 37.404 38.000 0.229 0.000 1.057 104 I HN -0.005 nan 8.210 nan 0.000 0.413 105 D N 0.373 120.810 120.400 0.061 0.000 2.116 105 D HA -0.288 4.352 4.640 -0.001 0.000 0.193 105 D C 2.076 178.359 176.300 -0.030 0.000 0.998 105 D CA 1.641 55.655 54.000 0.024 0.000 0.836 105 D CB -0.248 40.578 40.800 0.043 0.000 0.951 105 D HN 0.398 nan 8.370 nan 0.000 0.449 106 Y N 0.046 120.279 120.300 -0.112 0.000 2.114 106 Y HA -0.197 4.353 4.550 -0.000 0.000 0.284 106 Y C 2.327 178.065 175.900 -0.270 0.000 1.143 106 Y CA 1.833 59.858 58.100 -0.124 0.000 1.135 106 Y CB -0.161 38.275 38.460 -0.040 0.000 0.980 106 Y HN -0.074 nan 8.280 nan 0.000 0.499 107 M N 0.635 120.045 119.600 -0.317 0.000 2.175 107 M HA -0.202 4.277 4.480 -0.001 0.000 0.264 107 M C 2.242 178.036 176.300 -0.844 0.000 1.063 107 M CA 1.918 56.753 55.300 -0.774 0.000 1.119 107 M CB -1.370 30.267 32.600 -1.605 0.000 1.377 107 M HN 0.591 nan 8.290 nan 0.000 0.415 108 Q N -0.346 119.123 119.800 -0.552 0.000 2.224 108 Q HA -0.161 4.179 4.340 -0.001 0.000 0.203 108 Q C 1.334 177.243 176.000 -0.151 0.000 0.970 108 Q CA 1.730 57.440 55.803 -0.155 0.000 0.865 108 Q CB -0.465 28.358 28.738 0.142 0.000 0.922 108 Q HN 0.433 nan 8.270 nan 0.000 0.445 109 N N 0.766 119.341 118.700 -0.209 0.000 2.207 109 N HA -0.058 4.682 4.740 -0.001 0.000 0.182 109 N C 1.572 176.941 175.510 -0.235 0.000 1.020 109 N CA 0.857 53.789 53.050 -0.196 0.000 0.858 109 N CB -0.129 38.235 38.487 -0.205 0.000 0.991 109 N HN 0.183 nan 8.380 nan 0.000 0.427 110 L N 0.511 121.525 121.223 -0.348 0.000 2.042 110 L HA -0.034 4.305 4.340 -0.001 0.000 0.210 110 L C 1.169 177.935 176.870 -0.172 0.000 1.076 110 L CA 1.620 56.285 54.840 -0.293 0.000 0.749 110 L CB -0.187 41.675 42.059 -0.329 0.000 0.893 110 L HN 0.194 nan 8.230 nan 0.000 0.432 111 L N -0.784 120.327 121.223 -0.186 0.000 2.611 111 L HA 0.131 4.470 4.340 -0.001 0.000 0.229 111 L C 0.404 177.247 176.870 -0.045 0.000 1.137 111 L CA -0.051 54.733 54.840 -0.093 0.000 0.901 111 L CB -0.452 41.547 42.059 -0.100 0.000 1.098 111 L HN 0.270 nan 8.230 nan 0.000 0.456 112 E N 0.345 120.507 120.200 -0.064 0.000 2.252 112 E HA -0.178 4.172 4.350 -0.001 0.000 0.218 112 E C -0.193 176.404 176.600 -0.005 0.000 1.253 112 E CA -0.139 56.238 56.400 -0.038 0.000 0.705 112 E CB -1.031 28.648 29.700 -0.034 0.000 1.172 112 E HN 0.154 nan 8.360 nan 0.000 0.369 113 V N 1.275 121.197 119.914 0.013 0.000 2.673 113 V HA -0.024 4.096 4.120 -0.001 0.000 0.303 113 V C 1.090 177.198 176.094 0.023 0.000 1.046 113 V CA 0.602 62.931 62.300 0.047 0.000 1.126 113 V CB 1.652 33.539 31.823 0.107 0.000 0.934 113 V HN 0.383 nan 8.190 nan 0.000 0.487 114 S N 3.353 119.066 115.700 0.021 0.000 2.558 114 S HA -0.033 4.436 4.470 -0.001 0.000 0.288 114 S C 1.694 176.301 174.600 0.011 0.000 1.318 114 S CA 0.491 58.698 58.200 0.012 0.000 1.056 114 S CB 0.714 63.920 63.200 0.010 0.000 0.853 114 S HN 1.042 nan 8.310 nan 0.000 0.505 115 S N 3.027 118.731 115.700 0.005 0.000 2.374 115 S HA -0.173 4.297 4.470 -0.001 0.000 0.227 115 S C 2.073 176.678 174.600 0.009 0.000 1.037 115 S CA 2.428 60.632 58.200 0.005 0.000 1.024 115 S CB -1.037 62.164 63.200 0.001 0.000 0.861 115 S HN 1.007 nan 8.310 nan 0.000 0.456 116 T N -1.195 113.364 114.554 0.008 0.000 2.915 116 T HA -0.030 4.320 4.350 -0.001 0.000 0.269 116 T C 1.190 175.895 174.700 0.009 0.000 1.071 116 T CA 1.358 63.463 62.100 0.008 0.000 1.132 116 T CB -0.437 68.434 68.868 0.006 0.000 0.878 116 T HN 0.353 nan 8.240 nan 0.000 0.479 117 D N 0.962 121.368 120.400 0.010 0.000 2.333 117 D HA 0.152 4.791 4.640 -0.001 0.000 0.208 117 D C 0.697 177.004 176.300 0.013 0.000 0.984 117 D CA 0.276 54.280 54.000 0.007 0.000 0.873 117 D CB 0.047 40.850 40.800 0.006 0.000 0.935 117 D HN 0.508 nan 8.370 nan 0.000 0.521 118 K N 0.679 121.094 120.400 0.024 0.000 2.380 118 K HA 0.096 4.416 4.320 -0.001 0.000 0.267 118 K C 0.085 176.705 176.600 0.033 0.000 0.990 118 K CA -0.539 55.769 56.287 0.036 0.000 0.946 118 K CB 0.835 33.353 32.500 0.031 0.000 0.937 118 K HN -0.061 nan 8.250 nan 0.000 0.491 119 L N 2.075 123.325 121.223 0.045 0.000 2.349 119 L HA 0.063 4.403 4.340 -0.001 0.000 0.275 119 L C 0.040 176.940 176.870 0.050 0.000 1.115 119 L CA 0.230 55.103 54.840 0.055 0.000 0.820 119 L CB 0.816 42.918 42.059 0.071 0.000 1.135 119 L HN 0.571 nan 8.230 nan 0.000 0.445 120 E N 5.176 125.414 120.200 0.063 0.000 2.351 120 E HA 0.182 4.532 4.350 -0.001 0.000 0.266 120 E C -1.082 175.517 176.600 -0.002 0.000 1.031 120 E CA 0.023 56.450 56.400 0.044 0.000 0.911 120 E CB 0.375 30.121 29.700 0.078 0.000 0.986 120 E HN 0.649 nan 8.360 nan 0.000 0.446 121 I N 4.921 125.464 120.570 -0.046 0.000 2.474 121 I HA 0.284 4.454 4.170 -0.001 0.000 0.294 121 I C 0.174 176.211 176.117 -0.133 0.000 1.005 121 I CA -0.823 60.401 61.300 -0.127 0.000 1.113 121 I CB 1.677 39.630 38.000 -0.077 0.000 1.289 121 I HN 0.586 nan 8.210 nan 0.000 0.436 122 N N 0.000 118.567 118.700 -0.221 0.000 1.763 122 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 122 N CA 0.000 52.962 53.050 -0.147 0.000 0.885 122 N CB 0.000 38.390 38.487 -0.162 0.000 1.341 122 N HN 0.000 nan 8.380 nan 0.000 0.667