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_N DATA FIRST_RESID 3 DATA SEQUENCE MSDLVTKFES LIISKYPVSF TKEQSAQAAQ WESVLKSGQI QPHLDQLNLV DATA SEQUENCE LRDNTFIVST LYPTSTDVHV FEVALPLIKD LVASSKDVKS TYTTYRHILR DATA SEQUENCE WIDYMQNLLE VSSTDKLEI 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 0.000 176.334 176.300 0.057 0.000 1.140 3 M CA 0.000 55.364 55.300 0.107 0.000 0.988 3 M CB 0.000 32.680 32.600 0.134 0.000 1.302 4 S N -1.385 114.329 115.700 0.023 0.000 2.608 4 S HA 0.511 4.981 4.470 0.000 0.000 0.285 4 S C -0.062 174.529 174.600 -0.014 0.000 1.108 4 S CA 0.142 58.353 58.200 0.018 0.000 0.858 4 S CB 1.087 64.295 63.200 0.014 0.000 1.077 4 S HN 1.509 nan 8.310 nan 0.000 0.450 5 D N 0.617 121.017 120.400 0.001 0.000 2.558 5 D HA -0.220 4.420 4.640 0.000 0.000 0.190 5 D C 1.465 177.747 176.300 -0.030 0.000 1.047 5 D CA 2.508 56.501 54.000 -0.011 0.000 0.880 5 D CB -0.261 40.544 40.800 0.008 0.000 0.926 5 D HN 0.500 nan 8.370 nan 0.000 0.465 6 L N -0.833 120.384 121.223 -0.010 0.000 2.095 6 L HA -0.036 4.304 4.340 0.000 0.000 0.204 6 L C 2.517 179.410 176.870 0.039 0.000 1.080 6 L CA 0.570 55.414 54.840 0.007 0.000 0.759 6 L CB -0.637 41.419 42.059 -0.005 0.000 0.914 6 L HN 0.011 nan 8.230 nan 0.000 0.439 7 V N -0.670 119.260 119.914 0.026 0.000 2.343 7 V HA -0.279 3.841 4.120 0.000 0.000 0.247 7 V C 2.476 178.617 176.094 0.079 0.000 1.051 7 V CA 2.286 64.637 62.300 0.085 0.000 1.036 7 V CB -1.090 30.767 31.823 0.056 0.000 0.654 7 V HN 0.507 nan 8.190 nan 0.000 0.451 8 T N -0.210 114.288 114.554 -0.092 0.000 2.674 8 T HA -0.239 4.111 4.350 0.000 0.000 0.265 8 T C 1.915 176.515 174.700 -0.166 0.000 1.039 8 T CA 1.673 63.600 62.100 -0.290 0.000 1.150 8 T CB -0.283 68.172 68.868 -0.688 0.000 0.864 8 T HN 0.433 nan 8.240 nan 0.000 0.427 9 K N 0.379 120.718 120.400 -0.101 0.000 2.034 9 K HA -0.168 4.152 4.320 0.000 0.000 0.214 9 K C 2.007 178.581 176.600 -0.044 0.000 1.051 9 K CA 1.834 58.084 56.287 -0.061 0.000 0.931 9 K CB -0.546 31.945 32.500 -0.015 0.000 0.715 9 K HN 0.261 nan 8.250 nan 0.000 0.446 10 F N 2.605 122.497 119.950 -0.098 0.000 2.063 10 F HA -0.262 4.265 4.527 0.000 0.000 0.298 10 F C 1.952 177.697 175.800 -0.091 0.000 1.109 10 F CA 1.821 59.775 58.000 -0.078 0.000 1.212 10 F CB -0.220 38.749 39.000 -0.051 0.000 0.973 10 F HN 0.091 nan 8.300 nan 0.000 0.480 11 E N -0.042 120.031 120.200 -0.212 0.000 2.106 11 E HA -0.191 4.159 4.350 0.000 0.000 0.192 11 E C 2.379 178.754 176.600 -0.374 0.000 0.984 11 E CA 1.444 57.704 56.400 -0.232 0.000 0.806 11 E CB -0.531 29.213 29.700 0.075 0.000 0.750 11 E HN 0.571 nan 8.360 nan 0.000 0.458 12 S N 1.875 117.260 115.700 -0.526 0.000 2.402 12 S HA -0.184 4.286 4.470 0.000 0.000 0.233 12 S C 2.217 176.340 174.600 -0.795 0.000 1.030 12 S CA 1.427 58.961 58.200 -1.110 0.000 1.003 12 S CB -0.582 62.315 63.200 -0.506 0.000 0.813 12 S HN 0.458 nan 8.310 nan 0.000 0.477 13 L N 0.137 121.080 121.223 -0.467 0.000 2.354 13 L HA 0.510 4.850 4.340 0.000 0.000 0.212 13 L C 1.440 178.135 176.870 -0.291 0.000 1.091 13 L CA 0.257 54.928 54.840 -0.282 0.000 0.828 13 L CB -0.921 41.048 42.059 -0.149 0.000 0.973 13 L HN 0.335 nan 8.230 nan 0.000 0.461 14 I N 0.770 121.090 120.570 -0.417 0.000 3.110 14 I HA -0.063 4.107 4.170 0.000 0.000 0.305 14 I C 1.728 177.705 176.117 -0.233 0.000 1.232 14 I CA 0.747 61.848 61.300 -0.331 0.000 1.431 14 I CB -0.955 36.826 38.000 -0.366 0.000 1.320 14 I HN 0.490 nan 8.210 nan 0.000 0.583 15 I N 2.239 122.724 120.570 -0.141 0.000 4.890 15 I HA -0.380 3.790 4.170 0.000 0.000 0.039 15 I C 1.655 177.701 176.117 -0.118 0.000 0.635 15 I CA 2.406 63.652 61.300 -0.091 0.000 0.282 15 I CB -2.046 35.937 38.000 -0.029 0.000 0.359 15 I HN 0.828 nan 8.210 nan 0.000 0.151 16 S N 3.767 119.391 115.700 -0.126 0.000 3.613 16 S HA 0.065 4.535 4.470 0.000 0.000 0.220 16 S C 0.548 175.036 174.600 -0.187 0.000 1.261 16 S CA -0.124 58.003 58.200 -0.122 0.000 1.143 16 S CB -1.312 61.856 63.200 -0.054 0.000 1.315 16 S HN 0.539 nan 8.310 nan 0.000 0.450 17 K N 1.263 121.553 120.400 -0.183 0.000 2.230 17 K HA 0.147 4.467 4.320 0.000 0.000 0.253 17 K C -0.940 175.706 176.600 0.076 0.000 1.008 17 K CA -0.115 56.120 56.287 -0.086 0.000 0.910 17 K CB 0.323 32.810 32.500 -0.021 0.000 0.994 17 K HN 0.407 nan 8.250 nan 0.000 0.495 18 Y N -1.242 118.991 120.300 -0.112 0.000 2.861 18 Y HA -0.103 4.447 4.550 0.000 0.000 0.025 18 Y C -2.456 173.379 175.900 -0.107 0.000 2.275 18 Y CA -1.118 56.931 58.100 -0.085 0.000 1.193 18 Y CB -0.693 37.731 38.460 -0.060 0.000 1.900 18 Y HN 0.670 nan 8.280 nan 0.000 0.276 19 P HA 0.372 nan 4.420 nan 0.000 0.276 19 P C -0.692 176.593 177.300 -0.024 0.000 1.230 19 P CA -0.078 62.998 63.100 -0.041 0.000 0.776 19 P CB 1.917 33.598 31.700 -0.032 0.000 0.888 20 V N 2.569 122.457 119.914 -0.043 0.000 2.668 20 V HA 0.179 4.299 4.120 0.000 0.000 0.304 20 V C 0.195 176.301 176.094 0.019 0.000 1.071 20 V CA -0.599 61.706 62.300 0.008 0.000 0.894 20 V CB 1.926 33.773 31.823 0.040 0.000 1.008 20 V HN 0.536 nan 8.190 nan 0.000 0.425 21 S N 4.059 119.783 115.700 0.039 0.000 2.579 21 S HA 0.514 4.984 4.470 0.000 0.000 0.275 21 S C 0.003 174.706 174.600 0.172 0.000 1.345 21 S CA -0.412 57.816 58.200 0.047 0.000 1.031 21 S CB 0.349 63.583 63.200 0.057 0.000 0.892 21 S HN 0.481 nan 8.310 nan 0.000 0.529 22 F N 1.804 121.809 119.950 0.091 0.000 2.628 22 F HA -0.011 4.516 4.527 0.000 0.000 0.362 22 F C 1.968 177.809 175.800 0.068 0.000 1.148 22 F CA -0.324 57.730 58.000 0.090 0.000 1.352 22 F CB 0.433 39.485 39.000 0.086 0.000 1.081 22 F HN 0.612 nan 8.300 nan 0.000 0.605 23 T N 0.053 114.756 114.554 0.248 0.000 2.766 23 T HA 0.257 4.607 4.350 0.000 0.000 0.295 23 T C 1.020 175.775 174.700 0.090 0.000 1.024 23 T CA -0.333 61.842 62.100 0.124 0.000 1.018 23 T CB 1.319 70.227 68.868 0.067 0.000 1.002 23 T HN 0.721 nan 8.240 nan 0.000 0.532 24 K N 0.160 120.596 120.400 0.059 0.000 2.057 24 K HA 0.048 4.368 4.320 0.000 0.000 0.207 24 K C 2.696 179.294 176.600 -0.003 0.000 1.049 24 K CA 2.133 58.444 56.287 0.040 0.000 0.931 24 K CB -1.935 30.585 32.500 0.033 0.000 0.714 24 K HN 0.941 nan 8.250 nan 0.000 0.440 25 E N 1.312 121.502 120.200 -0.018 0.000 2.038 25 E HA -0.316 4.034 4.350 0.000 0.000 0.195 25 E C 2.214 178.744 176.600 -0.117 0.000 1.000 25 E CA 1.762 58.133 56.400 -0.048 0.000 0.803 25 E CB -0.792 28.887 29.700 -0.034 0.000 0.750 25 E HN 0.852 nan 8.360 nan 0.000 0.448 26 Q N -0.392 119.296 119.800 -0.187 0.000 2.096 26 Q HA -0.108 4.232 4.340 0.000 0.000 0.204 26 Q C 2.620 178.228 176.000 -0.653 0.000 0.982 26 Q CA 1.713 57.233 55.803 -0.470 0.000 0.850 26 Q CB -0.195 28.167 28.738 -0.627 0.000 0.901 26 Q HN 0.523 nan 8.270 nan 0.000 0.422 27 S N -0.250 115.223 115.700 -0.378 0.000 2.402 27 S HA -0.115 4.355 4.470 0.000 0.000 0.229 27 S C 1.885 176.459 174.600 -0.044 0.000 1.021 27 S CA 0.881 59.019 58.200 -0.104 0.000 0.974 27 S CB -0.142 63.177 63.200 0.198 0.000 0.800 27 S HN 0.467 nan 8.310 nan 0.000 0.484 28 A N 1.603 124.388 122.820 -0.059 0.000 1.858 28 A HA -0.175 4.145 4.320 0.000 0.000 0.216 28 A C 2.079 179.632 177.584 -0.051 0.000 1.190 28 A CA 1.684 53.698 52.037 -0.039 0.000 0.617 28 A CB -0.878 18.097 19.000 -0.041 0.000 0.827 28 A HN 0.713 nan 8.150 nan 0.000 0.443 29 Q N -0.278 119.480 119.800 -0.071 0.000 2.062 29 Q HA -0.246 4.094 4.340 0.000 0.000 0.209 29 Q C 2.373 178.429 176.000 0.093 0.000 0.996 29 Q CA 1.773 57.572 55.803 -0.007 0.000 0.859 29 Q CB -0.610 28.141 28.738 0.021 0.000 0.920 29 Q HN 0.653 nan 8.270 nan 0.000 0.415 30 A N 1.544 124.397 122.820 0.054 0.000 1.902 30 A HA -0.098 4.222 4.320 0.000 0.000 0.217 30 A C 2.450 180.135 177.584 0.169 0.000 1.181 30 A CA 1.734 53.877 52.037 0.177 0.000 0.623 30 A CB -0.866 18.260 19.000 0.210 0.000 0.818 30 A HN 0.438 nan 8.150 nan 0.000 0.443 31 A N -0.664 122.211 122.820 0.090 0.000 1.908 31 A HA -0.230 4.090 4.320 0.000 0.000 0.218 31 A C 2.145 179.726 177.584 -0.006 0.000 1.181 31 A CA 1.727 53.797 52.037 0.054 0.000 0.627 31 A CB -0.528 18.489 19.000 0.029 0.000 0.818 31 A HN 0.604 nan 8.150 nan 0.000 0.445 32 Q N -1.289 118.457 119.800 -0.089 0.000 2.050 32 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 32 Q C 2.051 177.858 176.000 -0.322 0.000 0.980 32 Q CA 1.681 57.329 55.803 -0.258 0.000 0.840 32 Q CB -0.437 28.049 28.738 -0.421 0.000 0.898 32 Q HN 0.921 nan 8.270 nan 0.000 0.424 33 W N 1.239 122.515 121.300 -0.040 0.000 2.388 33 W HA -0.190 4.470 4.660 0.000 0.000 0.294 33 W C 2.929 179.438 176.519 -0.017 0.000 1.212 33 W CA 1.522 58.843 57.345 -0.041 0.000 1.271 33 W CB -0.492 28.964 29.460 -0.006 0.000 1.126 33 W HN 0.366 nan 8.180 nan 0.000 0.535 34 E N 0.366 120.689 120.200 0.205 0.000 2.033 34 E HA -0.272 4.078 4.350 0.000 0.000 0.199 34 E C 1.780 178.405 176.600 0.041 0.000 1.011 34 E CA 2.284 58.757 56.400 0.121 0.000 0.815 34 E CB -1.331 28.435 29.700 0.110 0.000 0.755 34 E HN 0.217 nan 8.360 nan 0.000 0.451 35 S N -0.380 115.313 115.700 -0.011 0.000 2.368 35 S HA -0.194 4.276 4.470 0.000 0.000 0.226 35 S C 2.249 176.800 174.600 -0.081 0.000 1.044 35 S CA 1.657 59.825 58.200 -0.053 0.000 1.062 35 S CB -0.468 62.679 63.200 -0.087 0.000 0.931 35 S HN 0.443 nan 8.310 nan 0.000 0.440 36 V N 1.554 121.376 119.914 -0.154 0.000 2.295 36 V HA -0.143 3.977 4.120 0.000 0.000 0.246 36 V C 2.201 178.254 176.094 -0.067 0.000 1.049 36 V CA 1.542 63.699 62.300 -0.239 0.000 1.024 36 V CB -0.612 30.898 31.823 -0.522 0.000 0.648 36 V HN 0.395 nan 8.190 nan 0.000 0.447 37 L N 0.273 121.517 121.223 0.034 0.000 2.017 37 L HA -0.212 4.128 4.340 0.000 0.000 0.208 37 L C 3.006 179.889 176.870 0.022 0.000 1.073 37 L CA 2.293 57.171 54.840 0.064 0.000 0.745 37 L CB -0.825 41.297 42.059 0.104 0.000 0.894 37 L HN 0.416 nan 8.230 nan 0.000 0.432 38 K N -0.172 120.234 120.400 0.010 0.000 2.160 38 K HA -0.205 4.115 4.320 0.000 0.000 0.206 38 K C 1.934 178.535 176.600 0.000 0.000 1.047 38 K CA 1.959 58.246 56.287 -0.000 0.000 0.930 38 K CB -1.186 31.314 32.500 -0.001 0.000 0.720 38 K HN 0.613 nan 8.250 nan 0.000 0.450 39 S N -2.105 113.594 115.700 -0.003 0.000 2.557 39 S HA 0.415 4.885 4.470 0.000 0.000 0.223 39 S C 1.464 176.075 174.600 0.019 0.000 0.969 39 S CA 0.777 58.979 58.200 0.004 0.000 0.927 39 S CB -0.093 63.105 63.200 -0.003 0.000 0.806 39 S HN 1.666 nan 8.310 nan 0.000 0.489 40 G N -0.197 108.617 108.800 0.023 0.000 2.176 40 G HA2 -0.184 3.776 3.960 0.000 0.000 0.252 40 G HA3 -0.184 3.776 3.960 0.000 0.000 0.252 40 G C 0.419 175.356 174.900 0.062 0.000 1.024 40 G CA 0.397 45.520 45.100 0.038 0.000 0.755 40 G HN 1.284 nan 8.290 nan 0.000 0.507 41 Q N -1.947 117.897 119.800 0.074 0.000 2.186 41 Q HA 0.752 5.092 4.340 0.000 0.000 0.241 41 Q C 2.469 178.625 176.000 0.260 0.000 0.849 41 Q CA 1.205 57.106 55.803 0.164 0.000 1.053 41 Q CB -0.660 28.210 28.738 0.219 0.000 1.146 41 Q HN 1.995 nan 8.270 nan 0.000 0.475 42 I N -0.421 120.251 120.570 0.171 0.000 2.163 42 I HA -0.287 3.883 4.170 0.000 0.000 0.243 42 I C 2.394 178.644 176.117 0.222 0.000 1.085 42 I CA 2.423 63.846 61.300 0.205 0.000 1.347 42 I CB -0.877 37.208 38.000 0.142 0.000 1.044 42 I HN 0.656 nan 8.210 nan 0.000 0.408 43 Q N -0.037 119.853 119.800 0.150 0.000 2.030 43 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 43 Q C 0.331 176.402 176.000 0.118 0.000 0.986 43 Q CA 2.438 58.305 55.803 0.105 0.000 0.843 43 Q CB -1.145 27.633 28.738 0.066 0.000 0.904 43 Q HN 0.696 nan 8.270 nan 0.000 0.420 44 P HA -0.130 nan 4.420 nan 0.000 0.225 44 P C 0.011 177.266 177.300 -0.075 0.000 1.148 44 P CA 1.438 64.545 63.100 0.011 0.000 0.779 44 P CB -0.141 31.532 31.700 -0.045 0.000 0.780 45 H N -2.063 117.070 119.070 0.105 0.000 2.529 45 H HA 0.158 4.714 4.556 0.000 0.000 0.277 45 H C 1.577 177.033 175.328 0.212 0.000 1.004 45 H CA -0.213 55.923 56.048 0.146 0.000 1.167 45 H CB -0.295 29.568 29.762 0.168 0.000 1.445 45 H HN -0.063 nan 8.280 nan 0.000 0.554 46 L N 0.699 122.071 121.223 0.249 0.000 2.046 46 L HA -0.150 4.190 4.340 0.000 0.000 0.208 46 L C 1.403 178.437 176.870 0.273 0.000 1.077 46 L CA 1.634 56.604 54.840 0.217 0.000 0.747 46 L CB -0.345 41.788 42.059 0.124 0.000 0.896 46 L HN 0.266 nan 8.230 nan 0.000 0.432 47 D N -1.201 119.347 120.400 0.247 0.000 2.117 47 D HA -0.250 4.390 4.640 0.000 0.000 0.197 47 D C 2.088 178.490 176.300 0.171 0.000 0.987 47 D CA 1.124 55.242 54.000 0.197 0.000 0.829 47 D CB -0.053 40.814 40.800 0.111 0.000 0.961 47 D HN 0.458 nan 8.370 nan 0.000 0.460 48 Q N -0.130 119.778 119.800 0.179 0.000 2.079 48 Q HA -0.142 4.198 4.340 0.000 0.000 0.200 48 Q C 2.175 178.337 176.000 0.271 0.000 0.974 48 Q CA 0.698 56.620 55.803 0.199 0.000 0.840 48 Q CB -0.134 28.721 28.738 0.195 0.000 0.898 48 Q HN 0.159 nan 8.270 nan 0.000 0.430 49 L N 1.615 123.037 121.223 0.331 0.000 2.042 49 L HA -0.222 4.118 4.340 0.000 0.000 0.210 49 L C 2.025 178.903 176.870 0.014 0.000 1.076 49 L CA 2.049 56.956 54.840 0.111 0.000 0.749 49 L CB -0.964 41.058 42.059 -0.061 0.000 0.893 49 L HN 0.363 nan 8.230 nan 0.000 0.432 50 N N -0.665 118.110 118.700 0.125 0.000 2.120 50 N HA -0.219 4.521 4.740 0.000 0.000 0.188 50 N C 1.951 177.565 175.510 0.173 0.000 1.024 50 N CA 1.643 54.801 53.050 0.180 0.000 0.852 50 N CB -0.068 38.570 38.487 0.251 0.000 1.003 50 N HN 0.371 nan 8.380 nan 0.000 0.424 51 L N 1.272 122.569 121.223 0.124 0.000 2.056 51 L HA -0.048 4.292 4.340 0.000 0.000 0.207 51 L C 2.264 179.132 176.870 -0.005 0.000 1.078 51 L CA 1.115 55.992 54.840 0.062 0.000 0.749 51 L CB -0.669 41.425 42.059 0.058 0.000 0.901 51 L HN -0.067 nan 8.230 nan 0.000 0.433 52 V N -0.084 119.843 119.914 0.021 0.000 2.287 52 V HA -0.328 3.792 4.120 0.000 0.000 0.248 52 V C 2.539 178.567 176.094 -0.110 0.000 1.053 52 V CA 2.215 64.505 62.300 -0.018 0.000 1.027 52 V CB -0.619 31.223 31.823 0.032 0.000 0.646 52 V HN 0.445 nan 8.190 nan 0.000 0.447 53 L N -0.487 120.651 121.223 -0.142 0.000 2.362 53 L HA -0.107 4.233 4.340 0.000 0.000 0.219 53 L C 2.626 179.394 176.870 -0.169 0.000 1.134 53 L CA 1.030 55.767 54.840 -0.171 0.000 0.807 53 L CB -0.570 41.383 42.059 -0.177 0.000 0.927 53 L HN 0.292 nan 8.230 nan 0.000 0.447 54 R N 0.358 120.685 120.500 -0.288 0.000 2.081 54 R HA -0.167 4.173 4.340 0.000 0.000 0.235 54 R C 0.920 177.008 176.300 -0.354 0.000 1.131 54 R CA 1.818 57.510 56.100 -0.680 0.000 0.960 54 R CB 0.101 29.980 30.300 -0.702 0.000 0.856 54 R HN 0.338 nan 8.270 nan 0.000 0.436 55 D N -0.684 119.584 120.400 -0.221 0.000 2.433 55 D HA 0.132 4.772 4.640 0.000 0.000 0.211 55 D C -0.478 175.742 176.300 -0.133 0.000 1.114 55 D CA 0.143 54.051 54.000 -0.154 0.000 0.837 55 D CB 0.425 41.157 40.800 -0.114 0.000 0.984 55 D HN 0.187 nan 8.370 nan 0.000 0.505 56 N N -0.053 118.555 118.700 -0.154 0.000 2.249 56 N HA 0.146 4.886 4.740 0.000 0.000 0.296 56 N C 0.556 175.926 175.510 -0.233 0.000 1.051 56 N CA -0.201 52.754 53.050 -0.159 0.000 0.815 56 N CB 2.479 40.890 38.487 -0.126 0.000 1.487 56 N HN -0.288 nan 8.380 nan 0.000 0.475 57 T N 0.837 115.204 114.554 -0.311 0.000 2.746 57 T HA 0.029 4.379 4.350 0.000 0.000 0.267 57 T C 0.286 174.527 174.700 -0.765 0.000 1.039 57 T CA 1.516 63.264 62.100 -0.586 0.000 1.142 57 T CB -0.071 68.347 68.868 -0.752 0.000 0.866 57 T HN 0.399 nan 8.240 nan 0.000 0.444 58 F N -1.231 118.629 119.950 -0.151 0.000 2.598 58 F HA 0.500 5.027 4.527 0.000 0.000 0.327 58 F C 1.184 176.842 175.800 -0.236 0.000 1.057 58 F CA -1.230 56.677 58.000 -0.154 0.000 0.957 58 F CB 1.305 40.206 39.000 -0.165 0.000 1.278 58 F HN -0.195 nan 8.300 nan 0.000 0.484 59 I N 0.560 121.069 120.570 -0.102 0.000 2.142 59 I HA -0.133 4.037 4.170 0.000 0.000 0.240 59 I C 0.654 176.684 176.117 -0.145 0.000 1.078 59 I CA 0.884 61.990 61.300 -0.324 0.000 1.343 59 I CB -0.373 37.277 38.000 -0.585 0.000 1.046 59 I HN 0.193 nan 8.210 nan 0.000 0.405 60 V N 0.022 119.885 119.914 -0.086 0.000 3.441 60 V HA 0.029 4.149 4.120 0.000 0.000 0.300 60 V C 0.915 176.970 176.094 -0.066 0.000 1.062 60 V CA -0.245 62.008 62.300 -0.078 0.000 1.064 60 V CB 1.264 33.004 31.823 -0.139 0.000 1.197 60 V HN 0.165 nan 8.190 nan 0.000 0.451 61 S N 0.946 116.597 115.700 -0.082 0.000 3.149 61 S HA 0.211 4.681 4.470 0.000 0.000 0.228 61 S C 0.384 175.000 174.600 0.025 0.000 1.393 61 S CA -0.330 57.853 58.200 -0.028 0.000 1.224 61 S CB -0.683 62.499 63.200 -0.030 0.000 1.112 61 S HN 0.989 nan 8.310 nan 0.000 0.502 62 T N -1.525 113.053 114.554 0.041 0.000 2.944 62 T HA 0.536 4.886 4.350 0.000 0.000 0.284 62 T C 0.984 175.801 174.700 0.194 0.000 1.010 62 T CA -0.882 61.256 62.100 0.064 0.000 1.025 62 T CB 0.868 69.549 68.868 -0.312 0.000 1.079 62 T HN 0.162 nan 8.240 nan 0.000 0.516 63 L N 0.298 121.693 121.223 0.285 0.000 2.591 63 L HA 0.252 4.592 4.340 0.000 0.000 0.228 63 L C -0.216 176.880 176.870 0.377 0.000 1.133 63 L CA -0.031 55.001 54.840 0.320 0.000 0.880 63 L CB -0.494 41.716 42.059 0.251 0.000 1.033 63 L HN 0.738 nan 8.230 nan 0.000 0.450 64 Y N -2.982 117.316 120.300 -0.003 0.000 2.544 64 Y HA 0.666 5.216 4.550 0.000 0.000 0.342 64 Y C -3.091 172.301 175.900 -0.846 0.000 1.062 64 Y CA -3.931 53.974 58.100 -0.326 0.000 1.023 64 Y CB 0.217 38.575 38.460 -0.170 0.000 1.308 64 Y HN -0.248 nan 8.280 nan 0.000 0.457 65 P HA 0.184 nan 4.420 nan 0.000 0.269 65 P C -0.256 176.698 177.300 -0.577 0.000 1.209 65 P CA 0.181 62.608 63.100 -1.121 0.000 0.776 65 P CB 1.404 32.686 31.700 -0.695 0.000 0.876 66 T N -2.853 111.453 114.554 -0.414 0.000 2.883 66 T HA 0.325 4.675 4.350 0.000 0.000 0.284 66 T C 1.403 176.044 174.700 -0.098 0.000 1.041 66 T CA -0.151 61.834 62.100 -0.192 0.000 1.007 66 T CB 0.547 69.336 68.868 -0.131 0.000 1.220 66 T HN 0.318 nan 8.240 nan 0.000 0.552 67 S N -0.145 115.521 115.700 -0.057 0.000 2.423 67 S HA -0.109 4.361 4.470 0.000 0.000 0.231 67 S C 1.880 176.347 174.600 -0.223 0.000 1.014 67 S CA 1.397 59.473 58.200 -0.207 0.000 0.965 67 S CB -1.494 61.602 63.200 -0.172 0.000 0.785 67 S HN 0.800 nan 8.310 nan 0.000 0.495 68 T N 2.622 117.196 114.554 0.032 0.000 2.720 68 T HA -0.125 4.225 4.350 0.000 0.000 0.268 68 T C 1.444 176.207 174.700 0.106 0.000 1.037 68 T CA 1.603 63.785 62.100 0.137 0.000 1.144 68 T CB -0.559 68.400 68.868 0.151 0.000 0.864 68 T HN 0.489 nan 8.240 nan 0.000 0.444 69 D N 0.839 121.289 120.400 0.083 0.000 2.084 69 D HA -0.077 4.563 4.640 0.000 0.000 0.194 69 D C 2.352 178.809 176.300 0.263 0.000 0.990 69 D CA 1.066 55.224 54.000 0.263 0.000 0.826 69 D CB -0.260 40.667 40.800 0.211 0.000 0.971 69 D HN 0.212 nan 8.370 nan 0.000 0.453 70 V N 1.088 121.037 119.914 0.058 0.000 2.332 70 V HA -0.262 3.858 4.120 0.000 0.000 0.248 70 V C 2.118 178.322 176.094 0.183 0.000 1.055 70 V CA 1.789 64.127 62.300 0.063 0.000 1.038 70 V CB -0.853 30.917 31.823 -0.088 0.000 0.651 70 V HN 0.285 nan 8.190 nan 0.000 0.450 71 H N -0.899 118.276 119.070 0.175 0.000 2.353 71 H HA -0.107 4.449 4.556 0.000 0.000 0.300 71 H C 2.273 177.698 175.328 0.163 0.000 1.090 71 H CA 1.411 57.548 56.048 0.148 0.000 1.327 71 H CB 0.002 29.842 29.762 0.129 0.000 1.383 71 H HN 0.262 nan 8.280 nan 0.000 0.508 72 V N 0.621 120.733 119.914 0.329 0.000 2.379 72 V HA -0.231 3.889 4.120 0.000 0.000 0.245 72 V C 2.060 178.385 176.094 0.384 0.000 1.044 72 V CA 1.610 64.085 62.300 0.293 0.000 1.036 72 V CB -0.591 31.326 31.823 0.157 0.000 0.664 72 V HN 0.348 nan 8.190 nan 0.000 0.453 73 F N 2.376 122.503 119.950 0.294 0.000 2.161 73 F HA -0.192 4.335 4.527 0.000 0.000 0.300 73 F C 2.389 178.197 175.800 0.013 0.000 1.089 73 F CA 2.083 60.093 58.000 0.016 0.000 1.282 73 F CB -0.635 38.157 39.000 -0.346 0.000 1.010 73 F HN 0.258 nan 8.300 nan 0.000 0.485 74 E N -0.061 120.102 120.200 -0.061 0.000 2.110 74 E HA -0.115 4.235 4.350 0.000 0.000 0.193 74 E C 2.156 178.670 176.600 -0.145 0.000 0.988 74 E CA 1.912 58.223 56.400 -0.148 0.000 0.804 74 E CB -1.305 28.426 29.700 0.051 0.000 0.745 74 E HN 0.372 nan 8.360 nan 0.000 0.458 75 V N -0.186 119.703 119.914 -0.041 0.000 2.685 75 V HA 0.216 4.337 4.120 0.000 0.000 0.244 75 V C 2.790 178.866 176.094 -0.029 0.000 1.054 75 V CA 1.182 63.471 62.300 -0.017 0.000 1.076 75 V CB 0.211 32.061 31.823 0.046 0.000 0.725 75 V HN 0.633 nan 8.190 nan 0.000 0.467 76 A N 0.013 122.834 122.820 0.002 0.000 1.970 76 A HA -0.083 4.237 4.320 0.000 0.000 0.216 76 A C 2.071 179.617 177.584 -0.063 0.000 1.170 76 A CA 1.443 53.497 52.037 0.030 0.000 0.645 76 A CB -0.411 18.712 19.000 0.204 0.000 0.816 76 A HN 0.408 nan 8.150 nan 0.000 0.447 77 L N 0.956 122.036 121.223 -0.238 0.000 1.971 77 L HA -0.092 4.248 4.340 0.000 0.000 0.215 77 L C -0.567 176.201 176.870 -0.170 0.000 1.072 77 L CA 2.872 57.529 54.840 -0.305 0.000 0.758 77 L CB -1.085 40.554 42.059 -0.700 0.000 0.889 77 L HN 0.239 nan 8.230 nan 0.000 0.433 78 P HA -0.154 nan 4.420 nan 0.000 0.219 78 P C 2.031 179.292 177.300 -0.065 0.000 1.150 78 P CA 1.042 64.084 63.100 -0.095 0.000 0.814 78 P CB -0.115 31.534 31.700 -0.085 0.000 0.787 79 L N -0.227 120.958 121.223 -0.064 0.000 2.056 79 L HA -0.091 4.249 4.340 0.000 0.000 0.207 79 L C 2.320 179.147 176.870 -0.072 0.000 1.078 79 L CA 1.775 56.583 54.840 -0.053 0.000 0.749 79 L CB -1.275 40.758 42.059 -0.043 0.000 0.901 79 L HN -0.189 nan 8.230 nan 0.000 0.433 80 I N -0.428 120.093 120.570 -0.081 0.000 2.286 80 I HA -0.238 3.932 4.170 0.000 0.000 0.245 80 I C 2.380 178.475 176.117 -0.037 0.000 1.104 80 I CA 1.106 62.352 61.300 -0.090 0.000 1.397 80 I CB -1.125 36.840 38.000 -0.058 0.000 1.072 80 I HN 0.319 nan 8.210 nan 0.000 0.417 81 K N 0.646 121.032 120.400 -0.024 0.000 2.160 81 K HA -0.221 4.099 4.320 0.000 0.000 0.206 81 K C 1.599 178.190 176.600 -0.015 0.000 1.047 81 K CA 1.570 57.852 56.287 -0.008 0.000 0.930 81 K CB -0.114 32.377 32.500 -0.015 0.000 0.720 81 K HN 0.304 nan 8.250 nan 0.000 0.450 82 D N 0.532 120.917 120.400 -0.026 0.000 2.103 82 D HA -0.098 4.542 4.640 0.000 0.000 0.199 82 D C 1.765 178.054 176.300 -0.019 0.000 0.978 82 D CA 0.819 54.806 54.000 -0.021 0.000 0.829 82 D CB -0.080 40.707 40.800 -0.022 0.000 0.981 82 D HN -0.039 nan 8.370 nan 0.000 0.464 83 L N 0.269 121.476 121.223 -0.025 0.000 2.046 83 L HA -0.107 4.233 4.340 0.000 0.000 0.208 83 L C 2.488 179.352 176.870 -0.011 0.000 1.077 83 L CA 0.896 55.730 54.840 -0.009 0.000 0.747 83 L CB -0.950 41.104 42.059 -0.008 0.000 0.896 83 L HN -0.035 nan 8.230 nan 0.000 0.432 84 V N -0.162 119.738 119.914 -0.024 0.000 2.332 84 V HA -0.333 3.787 4.120 0.000 0.000 0.248 84 V C 2.699 178.763 176.094 -0.050 0.000 1.055 84 V CA 1.766 64.031 62.300 -0.059 0.000 1.038 84 V CB -1.085 30.716 31.823 -0.037 0.000 0.651 84 V HN 0.508 nan 8.190 nan 0.000 0.450 85 A N 0.304 123.108 122.820 -0.026 0.000 1.898 85 A HA -0.160 4.160 4.320 0.000 0.000 0.216 85 A C 2.291 179.864 177.584 -0.019 0.000 1.181 85 A CA 2.044 54.070 52.037 -0.019 0.000 0.620 85 A CB -0.559 18.434 19.000 -0.012 0.000 0.819 85 A HN 0.703 nan 8.150 nan 0.000 0.442 86 S N -0.743 114.947 115.700 -0.016 0.000 2.660 86 S HA 0.242 4.712 4.470 0.000 0.000 0.227 86 S C 0.603 175.196 174.600 -0.012 0.000 0.948 86 S CA 0.396 58.589 58.200 -0.011 0.000 0.948 86 S CB -0.591 62.606 63.200 -0.005 0.000 0.779 86 S HN 0.394 nan 8.310 nan 0.000 0.487 87 S N 0.919 116.605 115.700 -0.024 0.000 2.549 87 S HA 0.306 4.776 4.470 0.000 0.000 0.279 87 S C 0.820 175.404 174.600 -0.028 0.000 1.321 87 S CA -0.486 57.697 58.200 -0.029 0.000 1.054 87 S CB 0.742 63.903 63.200 -0.065 0.000 0.899 87 S HN 0.510 nan 8.310 nan 0.000 0.497 88 K N 2.271 122.660 120.400 -0.019 0.000 2.432 88 K HA 0.128 4.448 4.320 0.000 0.000 0.196 88 K C -0.347 176.238 176.600 -0.025 0.000 1.038 88 K CA 0.567 56.843 56.287 -0.018 0.000 0.986 88 K CB 0.170 32.664 32.500 -0.010 0.000 0.782 88 K HN 0.670 nan 8.250 nan 0.000 0.485 89 D N -1.233 119.144 120.400 -0.038 0.000 2.369 89 D HA 0.038 4.678 4.640 0.000 0.000 0.212 89 D C 0.364 176.612 176.300 -0.088 0.000 1.326 89 D CA -0.245 53.726 54.000 -0.048 0.000 0.933 89 D CB 1.086 41.867 40.800 -0.032 0.000 1.516 89 D HN -0.278 nan 8.370 nan 0.000 0.557 90 V N 4.179 124.016 119.914 -0.128 0.000 2.407 90 V HA -0.181 3.939 4.120 0.000 0.000 0.248 90 V C 2.446 178.346 176.094 -0.324 0.000 1.055 90 V CA 1.725 63.858 62.300 -0.278 0.000 1.049 90 V CB -0.354 31.284 31.823 -0.307 0.000 0.662 90 V HN 0.605 nan 8.190 nan 0.000 0.455 91 K N 0.108 120.439 120.400 -0.115 0.000 2.063 91 K HA -0.192 4.128 4.320 0.000 0.000 0.208 91 K C 2.329 178.938 176.600 0.016 0.000 1.048 91 K CA 1.907 58.208 56.287 0.023 0.000 0.928 91 K CB -0.194 32.340 32.500 0.056 0.000 0.713 91 K HN 0.463 nan 8.250 nan 0.000 0.442 92 S N 0.066 115.751 115.700 -0.025 0.000 2.382 92 S HA -0.100 4.370 4.470 0.000 0.000 0.228 92 S C 1.814 176.393 174.600 -0.035 0.000 1.027 92 S CA 1.719 59.903 58.200 -0.026 0.000 0.991 92 S CB -0.253 62.928 63.200 -0.032 0.000 0.823 92 S HN 0.449 nan 8.310 nan 0.000 0.469 93 T N 1.095 115.622 114.554 -0.045 0.000 2.812 93 T HA -0.040 4.310 4.350 0.000 0.000 0.264 93 T C 1.467 176.239 174.700 0.120 0.000 1.042 93 T CA 1.057 63.170 62.100 0.022 0.000 1.140 93 T CB -0.417 68.451 68.868 0.001 0.000 0.870 93 T HN 0.330 nan 8.240 nan 0.000 0.445 94 Y N 2.290 122.631 120.300 0.069 0.000 2.165 94 Y HA -0.171 4.379 4.550 0.000 0.000 0.286 94 Y C 3.122 179.025 175.900 0.004 0.000 1.155 94 Y CA 1.172 59.308 58.100 0.060 0.000 1.164 94 Y CB -1.560 36.920 38.460 0.033 0.000 0.978 94 Y HN 0.379 nan 8.280 nan 0.000 0.513 95 T N -4.496 110.139 114.554 0.135 0.000 2.915 95 T HA -0.115 4.235 4.350 0.000 0.000 0.269 95 T C 1.764 176.409 174.700 -0.092 0.000 1.071 95 T CA 1.662 63.770 62.100 0.014 0.000 1.132 95 T CB -0.726 68.145 68.868 0.005 0.000 0.878 95 T HN 0.237 nan 8.240 nan 0.000 0.479 96 T N 0.517 114.965 114.554 -0.176 0.000 2.985 96 T HA 0.106 4.456 4.350 0.000 0.000 0.266 96 T C 0.195 174.536 174.700 -0.598 0.000 1.076 96 T CA 0.642 62.481 62.100 -0.435 0.000 1.135 96 T CB -0.286 68.206 68.868 -0.626 0.000 0.890 96 T HN 0.654 nan 8.240 nan 0.000 0.480 97 Y N 0.252 120.554 120.300 0.003 0.000 2.672 97 Y HA 0.416 4.966 4.550 0.000 0.000 0.272 97 Y C 1.676 177.543 175.900 -0.055 0.000 1.055 97 Y CA -0.928 57.174 58.100 0.004 0.000 1.151 97 Y CB 0.143 38.643 38.460 0.067 0.000 1.190 97 Y HN -0.082 nan 8.280 nan 0.000 0.574 98 R N -0.134 120.283 120.500 -0.139 0.000 2.103 98 R HA -0.179 4.161 4.340 0.000 0.000 0.242 98 R C 1.209 177.387 176.300 -0.203 0.000 1.142 98 R CA 1.818 57.777 56.100 -0.235 0.000 0.960 98 R CB -0.188 29.837 30.300 -0.457 0.000 0.858 98 R HN 0.554 nan 8.270 nan 0.000 0.439 99 H N -0.024 119.110 119.070 0.108 0.000 2.436 99 H HA 0.033 4.589 4.556 0.000 0.000 0.294 99 H C 2.228 177.639 175.328 0.138 0.000 1.048 99 H CA 0.823 56.919 56.048 0.080 0.000 1.353 99 H CB -0.136 29.640 29.762 0.023 0.000 1.414 99 H HN 0.205 nan 8.280 nan 0.000 0.536 100 I N 0.783 121.495 120.570 0.238 0.000 2.286 100 I HA -0.229 3.942 4.170 0.000 0.000 0.248 100 I C 2.303 178.650 176.117 0.382 0.000 1.115 100 I CA 0.916 62.411 61.300 0.325 0.000 1.392 100 I CB -0.207 37.956 38.000 0.273 0.000 1.065 100 I HN 0.108 nan 8.210 nan 0.000 0.418 101 L N 0.351 121.724 121.223 0.251 0.000 2.093 101 L HA -0.176 4.164 4.340 0.000 0.000 0.208 101 L C 2.799 179.773 176.870 0.172 0.000 1.085 101 L CA 1.071 56.028 54.840 0.195 0.000 0.755 101 L CB -0.537 41.601 42.059 0.131 0.000 0.904 101 L HN 0.231 nan 8.230 nan 0.000 0.435 102 R N -0.237 120.368 120.500 0.174 0.000 2.083 102 R HA -0.264 4.076 4.340 0.000 0.000 0.237 102 R C 2.280 178.712 176.300 0.221 0.000 1.137 102 R CA 2.266 58.462 56.100 0.159 0.000 0.951 102 R CB -0.548 29.839 30.300 0.145 0.000 0.851 102 R HN 0.462 nan 8.270 nan 0.000 0.434 103 W N 1.064 122.400 121.300 0.059 0.000 2.418 103 W HA -0.011 4.649 4.660 0.000 0.000 0.292 103 W C 1.632 178.222 176.519 0.119 0.000 1.213 103 W CA 0.935 58.315 57.345 0.057 0.000 1.283 103 W CB -0.142 29.326 29.460 0.012 0.000 1.119 103 W HN 0.023 nan 8.180 nan 0.000 0.542 104 I N 0.735 121.373 120.570 0.113 0.000 2.226 104 I HA -0.313 3.857 4.170 0.000 0.000 0.245 104 I C 2.329 178.449 176.117 0.005 0.000 1.100 104 I CA 1.952 63.272 61.300 0.034 0.000 1.374 104 I CB -0.736 37.397 38.000 0.221 0.000 1.057 104 I HN -0.042 nan 8.210 nan 0.000 0.413 105 D N 0.379 120.809 120.400 0.050 0.000 2.116 105 D HA -0.286 4.354 4.640 0.000 0.000 0.193 105 D C 2.047 178.320 176.300 -0.045 0.000 0.998 105 D CA 1.665 55.675 54.000 0.017 0.000 0.836 105 D CB -0.258 40.565 40.800 0.038 0.000 0.951 105 D HN 0.380 nan 8.370 nan 0.000 0.449 106 Y N 0.099 120.317 120.300 -0.137 0.000 2.089 106 Y HA -0.231 4.319 4.550 0.000 0.000 0.282 106 Y C 2.357 178.075 175.900 -0.303 0.000 1.139 106 Y CA 1.868 59.876 58.100 -0.153 0.000 1.123 106 Y CB -0.223 38.190 38.460 -0.078 0.000 0.980 106 Y HN -0.078 nan 8.280 nan 0.000 0.493 107 M N 0.650 120.040 119.600 -0.350 0.000 2.117 107 M HA -0.249 4.231 4.480 0.000 0.000 0.262 107 M C 2.243 178.048 176.300 -0.825 0.000 1.065 107 M CA 2.113 56.902 55.300 -0.851 0.000 1.114 107 M CB -1.497 29.962 32.600 -1.901 0.000 1.361 107 M HN 0.623 nan 8.290 nan 0.000 0.408 108 Q N -0.773 118.721 119.800 -0.510 0.000 2.230 108 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 108 Q C 1.345 177.265 176.000 -0.133 0.000 0.963 108 Q CA 1.133 56.875 55.803 -0.103 0.000 0.866 108 Q CB -0.278 28.565 28.738 0.174 0.000 0.931 108 Q HN 0.406 nan 8.270 nan 0.000 0.452 109 N N 1.126 119.700 118.700 -0.210 0.000 2.207 109 N HA -0.088 4.652 4.740 0.000 0.000 0.182 109 N C 1.807 177.169 175.510 -0.248 0.000 1.020 109 N CA 0.908 53.834 53.050 -0.207 0.000 0.858 109 N CB -0.265 38.082 38.487 -0.233 0.000 0.991 109 N HN 0.238 nan 8.380 nan 0.000 0.427 110 L N 1.114 122.122 121.223 -0.359 0.000 2.012 110 L HA -0.045 4.295 4.340 0.000 0.000 0.210 110 L C 1.551 178.303 176.870 -0.197 0.000 1.073 110 L CA 1.602 56.252 54.840 -0.317 0.000 0.748 110 L CB -0.420 41.439 42.059 -0.334 0.000 0.891 110 L HN 0.102 nan 8.230 nan 0.000 0.431 111 L N -0.401 120.709 121.223 -0.187 0.000 2.612 111 L HA 0.099 4.439 4.340 0.000 0.000 0.230 111 L C 0.388 177.226 176.870 -0.053 0.000 1.140 111 L CA -0.039 54.741 54.840 -0.100 0.000 0.896 111 L CB -0.600 41.418 42.059 -0.069 0.000 1.065 111 L HN 0.311 nan 8.230 nan 0.000 0.447 112 E N 0.219 120.377 120.200 -0.070 0.000 2.199 112 E HA -0.196 4.154 4.350 0.000 0.000 0.208 112 E C -0.027 176.567 176.600 -0.010 0.000 1.310 112 E CA -0.133 56.242 56.400 -0.043 0.000 0.709 112 E CB -1.239 28.438 29.700 -0.039 0.000 1.127 112 E HN 0.179 nan 8.360 nan 0.000 0.354 113 V N 1.087 121.008 119.914 0.012 0.000 2.999 113 V HA -0.036 4.084 4.120 0.000 0.000 0.307 113 V C 1.149 177.255 176.094 0.020 0.000 1.084 113 V CA 0.632 62.958 62.300 0.043 0.000 1.155 113 V CB 1.667 33.551 31.823 0.102 0.000 0.975 113 V HN 0.441 nan 8.190 nan 0.000 0.490 114 S N 2.708 118.418 115.700 0.017 0.000 2.573 114 S HA -0.007 4.463 4.470 0.000 0.000 0.277 114 S C 1.582 176.187 174.600 0.008 0.000 1.346 114 S CA 0.437 58.642 58.200 0.008 0.000 1.034 114 S CB 0.905 64.109 63.200 0.006 0.000 0.879 114 S HN 0.890 nan 8.310 nan 0.000 0.528 115 S N 2.733 118.435 115.700 0.004 0.000 2.399 115 S HA -0.084 4.386 4.470 0.000 0.000 0.231 115 S C 2.139 176.743 174.600 0.007 0.000 1.022 115 S CA 2.118 60.321 58.200 0.004 0.000 0.983 115 S CB -1.033 62.168 63.200 0.001 0.000 0.803 115 S HN 0.983 nan 8.310 nan 0.000 0.480 116 T N -0.172 114.385 114.554 0.005 0.000 2.985 116 T HA 0.009 4.359 4.350 0.000 0.000 0.266 116 T C 1.449 176.150 174.700 0.002 0.000 1.076 116 T CA 1.197 63.300 62.100 0.004 0.000 1.135 116 T CB -0.224 68.645 68.868 0.002 0.000 0.890 116 T HN 0.237 nan 8.240 nan 0.000 0.480 117 D N 0.571 120.972 120.400 0.001 0.000 2.305 117 D HA 0.094 4.734 4.640 0.000 0.000 0.206 117 D C 0.626 176.924 176.300 -0.002 0.000 0.974 117 D CA 0.275 54.271 54.000 -0.006 0.000 0.871 117 D CB 0.215 41.010 40.800 -0.008 0.000 0.947 117 D HN 0.449 nan 8.370 nan 0.000 0.516 118 K N 0.670 121.079 120.400 0.015 0.000 2.380 118 K HA 0.085 4.405 4.320 0.000 0.000 0.267 118 K C 0.035 176.652 176.600 0.028 0.000 0.990 118 K CA -0.544 55.762 56.287 0.031 0.000 0.946 118 K CB 0.788 33.306 32.500 0.031 0.000 0.937 118 K HN -0.063 nan 8.250 nan 0.000 0.491 119 L N 2.097 123.347 121.223 0.044 0.000 2.331 119 L HA 0.135 4.475 4.340 0.000 0.000 0.278 119 L C -0.066 176.840 176.870 0.061 0.000 1.106 119 L CA 0.499 55.373 54.840 0.056 0.000 0.824 119 L CB 0.350 42.455 42.059 0.076 0.000 1.142 119 L HN 0.737 nan 8.230 nan 0.000 0.443 120 E N 4.917 125.160 120.200 0.071 0.000 2.328 120 E HA 0.269 4.619 4.350 0.000 0.000 0.265 120 E C -0.460 176.190 176.600 0.083 0.000 1.057 120 E CA 0.111 56.554 56.400 0.073 0.000 0.916 120 E CB 0.058 29.810 29.700 0.087 0.000 0.993 120 E HN 0.625 nan 8.360 nan 0.000 0.446 121 I N 0.000 120.582 120.570 0.021 0.000 2.984 121 I HA 0.000 4.170 4.170 0.000 0.000 0.288 121 I CA 0.000 61.275 61.300 -0.041 0.000 1.566 121 I CB 0.000 37.988 38.000 -0.021 0.000 1.214 121 I HN 0.000 nan 8.210 nan 0.000 0.494