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_P 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 0.000 176.333 176.300 0.056 0.000 1.140 3 M CA 0.000 55.335 55.300 0.059 0.000 0.988 3 M CB 0.000 32.634 32.600 0.057 0.000 1.302 4 S N 1.259 117.000 115.700 0.068 0.000 2.576 4 S HA 0.061 4.531 4.470 0.000 0.000 0.272 4 S C 0.361 174.997 174.600 0.059 0.000 1.352 4 S CA 0.222 58.458 58.200 0.060 0.000 1.021 4 S CB 0.683 63.925 63.200 0.070 0.000 0.887 4 S HN 0.316 nan 8.310 nan 0.000 0.542 5 D N 0.607 121.035 120.400 0.047 0.000 2.133 5 D HA -0.085 4.555 4.640 0.000 0.000 0.195 5 D C 1.748 178.085 176.300 0.062 0.000 0.997 5 D CA 0.940 54.967 54.000 0.045 0.000 0.840 5 D CB -0.377 40.444 40.800 0.034 0.000 0.947 5 D HN 0.375 nan 8.370 nan 0.000 0.452 6 L N 0.224 121.493 121.223 0.076 0.000 1.989 6 L HA -0.143 4.197 4.340 0.000 0.000 0.211 6 L C 2.490 179.428 176.870 0.113 0.000 1.071 6 L CA 1.133 56.034 54.840 0.102 0.000 0.749 6 L CB -0.882 41.254 42.059 0.127 0.000 0.890 6 L HN -0.021 nan 8.230 nan 0.000 0.431 7 V N -1.317 118.664 119.914 0.112 0.000 2.453 7 V HA -0.246 3.874 4.120 0.000 0.000 0.247 7 V C 2.407 178.591 176.094 0.150 0.000 1.048 7 V CA 1.870 64.253 62.300 0.138 0.000 1.049 7 V CB -0.738 31.173 31.823 0.146 0.000 0.672 7 V HN 0.484 nan 8.190 nan 0.000 0.457 8 T N -0.548 114.066 114.554 0.100 0.000 2.720 8 T HA -0.218 4.132 4.350 0.000 0.000 0.268 8 T C 2.081 176.813 174.700 0.053 0.000 1.037 8 T CA 1.369 63.509 62.100 0.066 0.000 1.144 8 T CB -0.214 68.680 68.868 0.045 0.000 0.864 8 T HN 0.227 nan 8.240 nan 0.000 0.444 9 K N 0.462 120.901 120.400 0.065 0.000 2.026 9 K HA -0.045 4.275 4.320 0.000 0.000 0.208 9 K C 2.072 178.704 176.600 0.052 0.000 1.048 9 K CA 1.186 57.499 56.287 0.043 0.000 0.929 9 K CB -0.667 31.861 32.500 0.046 0.000 0.713 9 K HN 0.371 nan 8.250 nan 0.000 0.439 10 F N 2.500 122.424 119.950 -0.043 0.000 2.095 10 F HA -0.186 4.341 4.527 0.000 0.000 0.298 10 F C 1.888 177.658 175.800 -0.049 0.000 1.104 10 F CA 1.742 59.706 58.000 -0.060 0.000 1.232 10 F CB -0.176 38.781 39.000 -0.072 0.000 0.987 10 F HN 0.139 nan 8.300 nan 0.000 0.475 11 E N -0.502 119.645 120.200 -0.088 0.000 2.338 11 E HA -0.153 4.197 4.350 0.000 0.000 0.197 11 E C 2.144 178.630 176.600 -0.190 0.000 1.007 11 E CA 1.001 57.291 56.400 -0.184 0.000 0.849 11 E CB -0.263 29.429 29.700 -0.013 0.000 0.774 11 E HN 0.507 nan 8.360 nan 0.000 0.506 12 S N 0.009 115.622 115.700 -0.146 0.000 2.528 12 S HA 0.046 4.516 4.470 0.000 0.000 0.219 12 S C 0.831 175.335 174.600 -0.159 0.000 0.985 12 S CA -0.157 57.972 58.200 -0.120 0.000 0.914 12 S CB -0.035 63.123 63.200 -0.070 0.000 0.776 12 S HN 0.029 nan 8.310 nan 0.000 0.526 13 L N 1.704 122.781 121.223 -0.244 0.000 2.312 13 L HA 0.450 4.790 4.340 0.000 0.000 0.281 13 L C 1.460 178.167 176.870 -0.272 0.000 1.070 13 L CA -0.405 54.291 54.840 -0.240 0.000 0.805 13 L CB 1.086 42.991 42.059 -0.256 0.000 1.174 13 L HN 0.143 nan 8.230 nan 0.000 0.434 14 I N 2.062 122.514 120.570 -0.196 0.000 2.454 14 I HA -0.255 3.915 4.170 0.000 0.000 0.254 14 I C 2.073 178.073 176.117 -0.197 0.000 1.156 14 I CA 1.270 62.467 61.300 -0.171 0.000 1.433 14 I CB 0.258 38.182 38.000 -0.127 0.000 1.082 14 I HN 0.661 nan 8.210 nan 0.000 0.432 15 I N 0.937 121.358 120.570 -0.248 0.000 2.567 15 I HA -0.257 3.913 4.170 0.000 0.000 0.257 15 I C 2.598 178.581 176.117 -0.223 0.000 1.184 15 I CA 1.690 62.827 61.300 -0.272 0.000 1.451 15 I CB -0.486 37.332 38.000 -0.303 0.000 1.089 15 I HN 0.407 nan 8.210 nan 0.000 0.441 16 S N -0.284 115.150 115.700 -0.444 0.000 2.481 16 S HA -0.057 4.413 4.470 0.000 0.000 0.231 16 S C 1.583 176.069 174.600 -0.190 0.000 0.996 16 S CA 0.374 58.239 58.200 -0.560 0.000 0.942 16 S CB -0.305 62.182 63.200 -1.189 0.000 0.768 16 S HN 0.391 nan 8.310 nan 0.000 0.520 17 K N 0.390 120.709 120.400 -0.134 0.000 2.374 17 K HA 0.150 4.470 4.320 0.000 0.000 0.196 17 K C -0.182 176.412 176.600 -0.010 0.000 1.023 17 K CA -0.316 55.928 56.287 -0.072 0.000 1.103 17 K CB -0.386 32.060 32.500 -0.089 0.000 0.848 17 K HN 0.577 nan 8.250 nan 0.000 0.528 18 Y N 5.445 125.692 120.300 -0.089 0.000 2.569 18 Y HA 0.039 4.589 4.550 0.000 0.000 0.332 18 Y C -1.911 173.981 175.900 -0.013 0.000 1.120 18 Y CA -2.151 55.927 58.100 -0.035 0.000 1.416 18 Y CB 0.404 38.867 38.460 0.006 0.000 1.210 18 Y HN 0.008 nan 8.280 nan 0.000 0.528 19 P HA 0.036 nan 4.420 nan 0.000 0.271 19 P C -1.069 176.189 177.300 -0.070 0.000 1.220 19 P CA -0.017 62.974 63.100 -0.181 0.000 0.768 19 P CB 1.325 32.883 31.700 -0.237 0.000 0.848 20 V N 2.875 122.748 119.914 -0.069 0.000 2.333 20 V HA 0.389 4.509 4.120 0.000 0.000 0.274 20 V C 1.127 177.092 176.094 -0.214 0.000 1.028 20 V CA 0.248 62.457 62.300 -0.152 0.000 0.851 20 V CB 0.479 32.034 31.823 -0.447 0.000 1.000 20 V HN 0.780 nan 8.190 nan 0.000 0.456 21 S N 6.151 121.819 115.700 -0.052 0.000 2.912 21 S HA 0.525 4.995 4.470 0.000 0.000 0.184 21 S C 0.036 174.725 174.600 0.147 0.000 1.390 21 S CA -0.513 57.696 58.200 0.015 0.000 1.088 21 S CB -0.155 63.071 63.200 0.043 0.000 1.284 21 S HN 0.541 nan 8.310 nan 0.000 0.502 22 F N 2.855 122.850 119.950 0.074 0.000 2.602 22 F HA 0.053 4.580 4.527 0.000 0.000 0.367 22 F C 1.879 177.710 175.800 0.052 0.000 1.126 22 F CA -0.312 57.729 58.000 0.068 0.000 1.321 22 F CB 0.812 39.853 39.000 0.069 0.000 1.094 22 F HN 0.479 nan 8.300 nan 0.000 0.594 23 T N 0.090 114.786 114.554 0.237 0.000 2.726 23 T HA 0.203 4.553 4.350 0.000 0.000 0.294 23 T C 1.263 176.024 174.700 0.103 0.000 1.013 23 T CA -0.281 61.895 62.100 0.127 0.000 0.996 23 T CB 0.960 69.874 68.868 0.076 0.000 1.016 23 T HN 0.728 nan 8.240 nan 0.000 0.529 24 K N 0.027 120.466 120.400 0.065 0.000 2.074 24 K HA -0.043 4.277 4.320 0.000 0.000 0.209 24 K C 2.596 179.206 176.600 0.016 0.000 1.048 24 K CA 2.434 58.748 56.287 0.044 0.000 0.926 24 K CB -2.000 30.518 32.500 0.030 0.000 0.713 24 K HN 0.950 nan 8.250 nan 0.000 0.444 25 E N 0.782 120.982 120.200 0.000 0.000 2.158 25 E HA -0.134 4.216 4.350 0.000 0.000 0.191 25 E C 2.150 178.702 176.600 -0.079 0.000 0.982 25 E CA 1.146 57.528 56.400 -0.030 0.000 0.823 25 E CB -0.407 29.280 29.700 -0.022 0.000 0.766 25 E HN 0.846 nan 8.360 nan 0.000 0.468 26 Q N -0.096 119.639 119.800 -0.107 0.000 2.016 26 Q HA -0.063 4.277 4.340 0.000 0.000 0.200 26 Q C 2.693 178.395 176.000 -0.497 0.000 0.978 26 Q CA 1.585 57.185 55.803 -0.338 0.000 0.833 26 Q CB -0.045 28.480 28.738 -0.355 0.000 0.895 26 Q HN 0.486 nan 8.270 nan 0.000 0.427 27 S N 0.468 116.059 115.700 -0.183 0.000 2.383 27 S HA -0.195 4.275 4.470 0.000 0.000 0.229 27 S C 1.935 176.532 174.600 -0.006 0.000 1.030 27 S CA 1.092 59.319 58.200 0.045 0.000 1.002 27 S CB -0.234 63.090 63.200 0.207 0.000 0.829 27 S HN 0.488 nan 8.310 nan 0.000 0.467 28 A N 0.923 123.723 122.820 -0.034 0.000 1.898 28 A HA -0.110 4.210 4.320 0.000 0.000 0.216 28 A C 2.058 179.604 177.584 -0.063 0.000 1.181 28 A CA 1.191 53.208 52.037 -0.034 0.000 0.620 28 A CB -0.523 18.456 19.000 -0.035 0.000 0.819 28 A HN 0.538 nan 8.150 nan 0.000 0.442 29 Q N -0.676 119.069 119.800 -0.092 0.000 2.172 29 Q HA -0.027 4.313 4.340 0.000 0.000 0.200 29 Q C 2.399 178.417 176.000 0.030 0.000 0.964 29 Q CA 1.017 56.773 55.803 -0.080 0.000 0.855 29 Q CB -0.339 28.373 28.738 -0.044 0.000 0.918 29 Q HN 0.681 nan 8.270 nan 0.000 0.444 30 A N 1.392 124.201 122.820 -0.018 0.000 1.883 30 A HA -0.183 4.137 4.320 0.000 0.000 0.217 30 A C 2.340 180.000 177.584 0.127 0.000 1.186 30 A CA 1.712 53.804 52.037 0.092 0.000 0.624 30 A CB -0.912 18.118 19.000 0.051 0.000 0.822 30 A HN 0.402 nan 8.150 nan 0.000 0.444 31 A N -0.818 122.040 122.820 0.064 0.000 1.917 31 A HA -0.272 4.048 4.320 0.000 0.000 0.219 31 A C 2.132 179.713 177.584 -0.006 0.000 1.182 31 A CA 1.950 54.013 52.037 0.043 0.000 0.633 31 A CB -0.656 18.359 19.000 0.025 0.000 0.819 31 A HN 0.672 nan 8.150 nan 0.000 0.448 32 Q N -1.619 118.134 119.800 -0.078 0.000 2.050 32 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 32 Q C 1.971 177.825 176.000 -0.245 0.000 0.980 32 Q CA 1.896 57.574 55.803 -0.209 0.000 0.840 32 Q CB -0.285 28.249 28.738 -0.340 0.000 0.898 32 Q HN 0.879 nan 8.270 nan 0.000 0.424 33 W N 1.121 122.375 121.300 -0.077 0.000 2.363 33 W HA -0.169 4.491 4.660 0.000 0.000 0.296 33 W C 2.221 178.708 176.519 -0.054 0.000 1.212 33 W CA 0.893 58.190 57.345 -0.080 0.000 1.260 33 W CB -0.003 29.429 29.460 -0.047 0.000 1.131 33 W HN 0.272 nan 8.180 nan 0.000 0.530 34 E N 0.697 121.006 120.200 0.181 0.000 2.110 34 E HA -0.229 4.121 4.350 0.000 0.000 0.193 34 E C 2.220 178.839 176.600 0.032 0.000 0.988 34 E CA 1.852 58.312 56.400 0.101 0.000 0.804 34 E CB -0.224 29.526 29.700 0.085 0.000 0.745 34 E HN 0.292 nan 8.360 nan 0.000 0.458 35 S N -0.028 115.667 115.700 -0.009 0.000 2.368 35 S HA -0.114 4.356 4.470 0.000 0.000 0.224 35 S C 2.196 176.758 174.600 -0.063 0.000 1.029 35 S CA 1.227 59.402 58.200 -0.042 0.000 0.988 35 S CB -0.687 62.471 63.200 -0.070 0.000 0.838 35 S HN 0.144 nan 8.310 nan 0.000 0.462 36 V N 2.405 122.248 119.914 -0.119 0.000 2.282 36 V HA -0.197 3.923 4.120 0.000 0.000 0.249 36 V C 2.636 178.715 176.094 -0.024 0.000 1.057 36 V CA 2.177 64.377 62.300 -0.167 0.000 1.032 36 V CB -0.907 30.727 31.823 -0.315 0.000 0.645 36 V HN 0.468 nan 8.190 nan 0.000 0.447 37 L N -0.813 120.433 121.223 0.040 0.000 2.027 37 L HA -0.185 4.155 4.340 0.000 0.000 0.206 37 L C 2.591 179.471 176.870 0.016 0.000 1.074 37 L CA 1.735 56.604 54.840 0.048 0.000 0.745 37 L CB -0.625 41.472 42.059 0.063 0.000 0.898 37 L HN 0.222 nan 8.230 nan 0.000 0.433 38 K N -0.134 120.268 120.400 0.002 0.000 2.103 38 K HA -0.147 4.173 4.320 0.000 0.000 0.207 38 K C 2.085 178.683 176.600 -0.002 0.000 1.048 38 K CA 1.744 58.028 56.287 -0.006 0.000 0.930 38 K CB -0.123 32.371 32.500 -0.010 0.000 0.716 38 K HN 0.395 nan 8.250 nan 0.000 0.444 39 S N -0.735 114.963 115.700 -0.003 0.000 2.593 39 S HA 0.101 4.571 4.470 0.000 0.000 0.217 39 S C 1.125 175.736 174.600 0.018 0.000 0.966 39 S CA 0.279 58.481 58.200 0.004 0.000 0.914 39 S CB 0.372 63.571 63.200 -0.002 0.000 0.776 39 S HN 0.388 nan 8.310 nan 0.000 0.523 40 G N 1.444 110.257 108.800 0.022 0.000 2.305 40 G HA2 -0.275 3.685 3.960 0.000 0.000 0.287 40 G HA3 -0.275 3.685 3.960 0.000 0.000 0.287 40 G C 0.084 175.017 174.900 0.056 0.000 1.036 40 G CA 0.438 45.558 45.100 0.034 0.000 0.887 40 G HN 0.637 nan 8.290 nan 0.000 0.505 41 Q N -0.756 119.086 119.800 0.071 0.000 2.241 41 Q HA 0.368 4.708 4.340 0.000 0.000 0.296 41 Q C 2.032 178.166 176.000 0.225 0.000 0.889 41 Q CA -0.784 55.107 55.803 0.146 0.000 1.089 41 Q CB 0.248 29.099 28.738 0.188 0.000 1.195 41 Q HN 0.511 nan 8.270 nan 0.000 0.451 42 I N 0.591 121.254 120.570 0.154 0.000 2.179 42 I HA -0.312 3.858 4.170 0.000 0.000 0.242 42 I C 2.393 178.625 176.117 0.191 0.000 1.088 42 I CA 1.723 63.136 61.300 0.188 0.000 1.357 42 I CB -0.621 37.457 38.000 0.130 0.000 1.051 42 I HN 0.502 nan 8.210 nan 0.000 0.409 43 Q N 1.294 121.166 119.800 0.120 0.000 2.014 43 Q HA -0.188 4.152 4.340 0.000 0.000 0.207 43 Q C -0.654 175.405 176.000 0.098 0.000 0.993 43 Q CA 2.629 58.480 55.803 0.080 0.000 0.850 43 Q CB -0.837 27.931 28.738 0.051 0.000 0.916 43 Q HN 0.292 nan 8.270 nan 0.000 0.417 44 P HA -0.151 nan 4.420 nan 0.000 0.221 44 P C -0.066 177.205 177.300 -0.048 0.000 1.145 44 P CA 1.511 64.625 63.100 0.023 0.000 0.795 44 P CB -0.122 31.574 31.700 -0.007 0.000 0.775 45 H N -1.759 117.364 119.070 0.089 0.000 2.529 45 H HA 0.233 4.789 4.556 0.000 0.000 0.277 45 H C 1.897 177.336 175.328 0.186 0.000 1.004 45 H CA -0.030 56.092 56.048 0.124 0.000 1.167 45 H CB -0.537 29.312 29.762 0.146 0.000 1.445 45 H HN 0.017 nan 8.280 nan 0.000 0.554 46 L N -0.034 121.321 121.223 0.219 0.000 2.083 46 L HA -0.176 4.164 4.340 0.000 0.000 0.209 46 L C 1.594 178.620 176.870 0.260 0.000 1.083 46 L CA 1.098 56.044 54.840 0.177 0.000 0.752 46 L CB -0.048 42.025 42.059 0.023 0.000 0.899 46 L HN 0.301 nan 8.230 nan 0.000 0.433 47 D N -0.497 120.055 120.400 0.252 0.000 2.117 47 D HA -0.232 4.408 4.640 0.000 0.000 0.197 47 D C 2.109 178.514 176.300 0.175 0.000 0.987 47 D CA 1.073 55.201 54.000 0.212 0.000 0.829 47 D CB -0.037 40.836 40.800 0.122 0.000 0.961 47 D HN 0.347 nan 8.370 nan 0.000 0.460 48 Q N -0.162 119.743 119.800 0.175 0.000 2.046 48 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 48 Q C 2.171 178.334 176.000 0.271 0.000 0.975 48 Q CA 0.718 56.637 55.803 0.194 0.000 0.836 48 Q CB -0.168 28.686 28.738 0.193 0.000 0.896 48 Q HN 0.137 nan 8.270 nan 0.000 0.428 49 L N 1.685 123.120 121.223 0.355 0.000 2.043 49 L HA -0.262 4.078 4.340 0.000 0.000 0.212 49 L C 1.980 178.871 176.870 0.035 0.000 1.075 49 L CA 2.127 57.057 54.840 0.150 0.000 0.752 49 L CB -0.976 41.070 42.059 -0.022 0.000 0.891 49 L HN 0.387 nan 8.230 nan 0.000 0.432 50 N N -0.873 117.908 118.700 0.135 0.000 2.142 50 N HA -0.197 4.543 4.740 0.000 0.000 0.186 50 N C 1.948 177.563 175.510 0.174 0.000 1.023 50 N CA 1.410 54.573 53.050 0.189 0.000 0.852 50 N CB -0.034 38.622 38.487 0.282 0.000 0.998 50 N HN 0.358 nan 8.380 nan 0.000 0.424 51 L N 1.351 122.648 121.223 0.124 0.000 2.056 51 L HA -0.066 4.274 4.340 0.000 0.000 0.207 51 L C 2.258 179.123 176.870 -0.008 0.000 1.078 51 L CA 1.156 56.026 54.840 0.051 0.000 0.749 51 L CB -0.682 41.410 42.059 0.053 0.000 0.901 51 L HN -0.063 nan 8.230 nan 0.000 0.433 52 V N -0.247 119.683 119.914 0.026 0.000 2.287 52 V HA -0.313 3.807 4.120 0.000 0.000 0.248 52 V C 2.454 178.487 176.094 -0.101 0.000 1.053 52 V CA 2.140 64.435 62.300 -0.008 0.000 1.027 52 V CB -0.559 31.306 31.823 0.070 0.000 0.646 52 V HN 0.434 nan 8.190 nan 0.000 0.447 53 L N -0.606 120.539 121.223 -0.131 0.000 2.492 53 L HA -0.000 4.340 4.340 0.000 0.000 0.223 53 L C 2.552 179.327 176.870 -0.159 0.000 1.132 53 L CA 0.634 55.374 54.840 -0.168 0.000 0.850 53 L CB -0.484 41.461 42.059 -0.191 0.000 0.966 53 L HN 0.263 nan 8.230 nan 0.000 0.454 54 R N 0.394 120.733 120.500 -0.268 0.000 2.081 54 R HA -0.163 4.177 4.340 0.000 0.000 0.235 54 R C 0.998 177.099 176.300 -0.332 0.000 1.131 54 R CA 1.772 57.502 56.100 -0.617 0.000 0.960 54 R CB 0.126 30.014 30.300 -0.686 0.000 0.856 54 R HN 0.320 nan 8.270 nan 0.000 0.436 55 D N -0.712 119.561 120.400 -0.213 0.000 2.407 55 D HA 0.118 4.758 4.640 0.000 0.000 0.208 55 D C -0.388 175.831 176.300 -0.135 0.000 1.083 55 D CA 0.243 54.152 54.000 -0.152 0.000 0.844 55 D CB 0.412 41.144 40.800 -0.112 0.000 0.967 55 D HN 0.159 nan 8.370 nan 0.000 0.506 56 N N -0.102 118.506 118.700 -0.154 0.000 2.249 56 N HA 0.147 4.887 4.740 0.000 0.000 0.296 56 N C 0.510 175.880 175.510 -0.233 0.000 1.051 56 N CA -0.147 52.809 53.050 -0.158 0.000 0.815 56 N CB 2.482 40.898 38.487 -0.118 0.000 1.487 56 N HN -0.277 nan 8.380 nan 0.000 0.475 57 T N 0.850 115.215 114.554 -0.315 0.000 2.777 57 T HA 0.056 4.406 4.350 0.000 0.000 0.266 57 T C 0.306 174.510 174.700 -0.827 0.000 1.040 57 T CA 1.483 63.224 62.100 -0.599 0.000 1.141 57 T CB -0.048 68.380 68.868 -0.734 0.000 0.868 57 T HN 0.397 nan 8.240 nan 0.000 0.444 58 F N -1.262 118.628 119.950 -0.100 0.000 2.618 58 F HA 0.510 5.037 4.527 0.000 0.000 0.332 58 F C 1.163 176.865 175.800 -0.163 0.000 1.061 58 F CA -1.167 56.792 58.000 -0.069 0.000 0.974 58 F CB 1.188 40.175 39.000 -0.021 0.000 1.310 58 F HN -0.221 nan 8.300 nan 0.000 0.491 59 I N 0.622 121.170 120.570 -0.036 0.000 2.286 59 I HA -0.148 4.022 4.170 0.000 0.000 0.248 59 I C 1.040 177.097 176.117 -0.101 0.000 1.115 59 I CA 1.122 62.263 61.300 -0.265 0.000 1.392 59 I CB -0.180 37.508 38.000 -0.521 0.000 1.065 59 I HN 0.286 nan 8.210 nan 0.000 0.418 60 V N 0.472 120.374 119.914 -0.019 0.000 3.099 60 V HA 0.149 4.270 4.120 0.000 0.000 0.356 60 V C 0.701 176.797 176.094 0.004 0.000 1.364 60 V CA -0.047 62.225 62.300 -0.047 0.000 1.229 60 V CB -0.568 31.159 31.823 -0.160 0.000 1.227 60 V HN 0.460 nan 8.190 nan 0.000 0.493 61 S N 1.042 116.761 115.700 0.031 0.000 3.614 61 S HA -0.173 4.297 4.470 0.000 0.000 0.360 61 S C 0.712 175.362 174.600 0.083 0.000 1.023 61 S CA 1.063 59.282 58.200 0.032 0.000 1.114 61 S CB -1.654 61.546 63.200 0.001 0.000 0.907 61 S HN 0.970 nan 8.310 nan 0.000 0.470 62 T N -1.557 113.090 114.554 0.155 0.000 2.936 62 T HA 0.718 5.068 4.350 0.000 0.000 0.282 62 T C 1.314 176.058 174.700 0.073 0.000 1.003 62 T CA -1.102 61.084 62.100 0.143 0.000 1.005 62 T CB 0.984 69.968 68.868 0.193 0.000 1.097 62 T HN 0.097 nan 8.240 nan 0.000 0.532 63 L N -0.717 120.399 121.223 -0.177 0.000 2.240 63 L HA 0.184 4.524 4.340 0.000 0.000 0.211 63 L C -0.086 176.339 176.870 -0.742 0.000 1.106 63 L CA 0.824 55.333 54.840 -0.551 0.000 0.793 63 L CB -0.237 41.249 42.059 -0.955 0.000 0.927 63 L HN 0.620 nan 8.230 nan 0.000 0.446 64 Y N -1.954 118.259 120.300 -0.146 0.000 2.576 64 Y HA 0.409 4.959 4.550 0.000 0.000 0.346 64 Y C -2.286 173.179 175.900 -0.725 0.000 1.018 64 Y CA -2.997 54.858 58.100 -0.408 0.000 1.050 64 Y CB 0.927 39.205 38.460 -0.303 0.000 1.280 64 Y HN -0.268 nan 8.280 nan 0.000 0.474 65 P HA 0.058 nan 4.420 nan 0.000 0.269 65 P C -0.279 176.949 177.300 -0.121 0.000 1.209 65 P CA -0.011 62.710 63.100 -0.632 0.000 0.776 65 P CB 0.669 32.085 31.700 -0.474 0.000 0.876 66 T N -2.712 111.771 114.554 -0.118 0.000 2.905 66 T HA 0.319 4.669 4.350 0.000 0.000 0.283 66 T C 1.438 175.944 174.700 -0.323 0.000 1.031 66 T CA 0.038 62.139 62.100 0.000 0.000 1.002 66 T CB 0.611 69.600 68.868 0.203 0.000 1.200 66 T HN 0.312 nan 8.240 nan 0.000 0.560 67 S N 0.110 115.682 115.700 -0.212 0.000 2.383 67 S HA -0.160 4.310 4.470 0.000 0.000 0.229 67 S C 1.888 176.338 174.600 -0.250 0.000 1.030 67 S CA 1.860 59.830 58.200 -0.384 0.000 1.002 67 S CB -1.743 61.408 63.200 -0.081 0.000 0.829 67 S HN 0.799 nan 8.310 nan 0.000 0.467 68 T N 2.472 117.040 114.554 0.024 0.000 2.720 68 T HA -0.134 4.216 4.350 0.000 0.000 0.268 68 T C 1.469 176.181 174.700 0.019 0.000 1.037 68 T CA 1.676 63.831 62.100 0.091 0.000 1.144 68 T CB -0.662 68.275 68.868 0.114 0.000 0.864 68 T HN 0.537 nan 8.240 nan 0.000 0.444 69 D N 0.714 121.111 120.400 -0.005 0.000 2.097 69 D HA -0.071 4.569 4.640 0.000 0.000 0.195 69 D C 2.305 178.668 176.300 0.104 0.000 0.989 69 D CA 0.969 55.070 54.000 0.170 0.000 0.827 69 D CB -0.194 40.712 40.800 0.176 0.000 0.966 69 D HN 0.229 nan 8.370 nan 0.000 0.456 70 V N 1.103 120.878 119.914 -0.232 0.000 2.261 70 V HA -0.252 3.868 4.120 0.000 0.000 0.246 70 V C 2.104 178.183 176.094 -0.025 0.000 1.047 70 V CA 1.788 63.931 62.300 -0.262 0.000 1.015 70 V CB -0.782 30.656 31.823 -0.642 0.000 0.642 70 V HN 0.259 nan 8.190 nan 0.000 0.446 71 H N -0.878 118.212 119.070 0.032 0.000 2.353 71 H HA -0.111 4.445 4.556 0.000 0.000 0.300 71 H C 2.231 177.618 175.328 0.098 0.000 1.090 71 H CA 1.426 57.512 56.048 0.062 0.000 1.327 71 H CB -0.056 29.737 29.762 0.052 0.000 1.383 71 H HN 0.253 nan 8.280 nan 0.000 0.508 72 V N 0.681 120.745 119.914 0.249 0.000 2.358 72 V HA -0.246 3.874 4.120 0.000 0.000 0.246 72 V C 2.068 178.364 176.094 0.337 0.000 1.047 72 V CA 1.654 64.086 62.300 0.220 0.000 1.035 72 V CB -0.623 31.221 31.823 0.035 0.000 0.658 72 V HN 0.346 nan 8.190 nan 0.000 0.452 73 F N 1.534 121.631 119.950 0.245 0.000 2.126 73 F HA -0.211 4.316 4.527 0.000 0.000 0.299 73 F C 2.424 178.228 175.800 0.008 0.000 1.096 73 F CA 2.260 60.278 58.000 0.030 0.000 1.255 73 F CB -0.286 38.541 39.000 -0.289 0.000 0.997 73 F HN 0.248 nan 8.300 nan 0.000 0.479 74 E N -0.481 119.683 120.200 -0.059 0.000 2.153 74 E HA -0.187 4.163 4.350 0.000 0.000 0.194 74 E C 2.181 178.688 176.600 -0.154 0.000 0.988 74 E CA 1.326 57.632 56.400 -0.158 0.000 0.811 74 E CB -0.207 29.513 29.700 0.033 0.000 0.746 74 E HN 0.386 nan 8.360 nan 0.000 0.466 75 V N -0.579 119.301 119.914 -0.057 0.000 2.685 75 V HA 0.172 4.292 4.120 0.000 0.000 0.244 75 V C 1.956 178.019 176.094 -0.051 0.000 1.054 75 V CA 1.333 63.612 62.300 -0.035 0.000 1.076 75 V CB 0.295 32.132 31.823 0.024 0.000 0.725 75 V HN 0.341 nan 8.190 nan 0.000 0.467 76 A N 0.298 123.106 122.820 -0.020 0.000 1.929 76 A HA -0.062 4.258 4.320 0.000 0.000 0.216 76 A C 2.073 179.610 177.584 -0.078 0.000 1.176 76 A CA 1.880 53.928 52.037 0.017 0.000 0.628 76 A CB -0.675 18.453 19.000 0.214 0.000 0.816 76 A HN 0.602 nan 8.150 nan 0.000 0.444 77 L N 0.881 121.930 121.223 -0.290 0.000 1.970 77 L HA -0.085 4.255 4.340 0.000 0.000 0.212 77 L C -0.651 176.112 176.870 -0.179 0.000 1.071 77 L CA 2.858 57.495 54.840 -0.339 0.000 0.751 77 L CB -1.193 40.410 42.059 -0.761 0.000 0.889 77 L HN 0.226 nan 8.230 nan 0.000 0.432 78 P HA -0.169 nan 4.420 nan 0.000 0.219 78 P C 2.278 179.544 177.300 -0.057 0.000 1.150 78 P CA 1.356 64.400 63.100 -0.093 0.000 0.814 78 P CB -0.149 31.501 31.700 -0.084 0.000 0.787 79 L N -0.421 120.767 121.223 -0.058 0.000 1.994 79 L HA -0.138 4.202 4.340 0.000 0.000 0.208 79 L C 2.340 179.183 176.870 -0.045 0.000 1.071 79 L CA 1.783 56.597 54.840 -0.042 0.000 0.745 79 L CB -0.689 41.346 42.059 -0.040 0.000 0.892 79 L HN -0.148 nan 8.230 nan 0.000 0.431 80 I N 0.273 120.811 120.570 -0.054 0.000 2.264 80 I HA -0.311 3.859 4.170 0.000 0.000 0.248 80 I C 2.514 178.639 176.117 0.014 0.000 1.111 80 I CA 1.447 62.723 61.300 -0.039 0.000 1.382 80 I CB -1.014 36.977 38.000 -0.014 0.000 1.060 80 I HN 0.344 nan 8.210 nan 0.000 0.418 81 K N 0.374 120.776 120.400 0.004 0.000 2.097 81 K HA -0.187 4.133 4.320 0.000 0.000 0.206 81 K C 1.635 178.246 176.600 0.019 0.000 1.049 81 K CA 1.325 57.624 56.287 0.020 0.000 0.933 81 K CB -0.053 32.446 32.500 -0.001 0.000 0.717 81 K HN 0.312 nan 8.250 nan 0.000 0.442 82 D N 0.690 121.092 120.400 0.004 0.000 2.194 82 D HA -0.039 4.601 4.640 0.000 0.000 0.204 82 D C 1.934 178.242 176.300 0.014 0.000 0.964 82 D CA 0.724 54.727 54.000 0.006 0.000 0.846 82 D CB 0.074 40.873 40.800 -0.002 0.000 0.962 82 D HN 0.113 nan 8.370 nan 0.000 0.490 83 L N 0.329 121.562 121.223 0.017 0.000 2.056 83 L HA -0.113 4.227 4.340 0.000 0.000 0.207 83 L C 2.521 179.420 176.870 0.049 0.000 1.078 83 L CA 0.523 55.385 54.840 0.036 0.000 0.749 83 L CB -0.316 41.766 42.059 0.038 0.000 0.901 83 L HN -0.085 nan 8.230 nan 0.000 0.433 84 V N 0.253 120.202 119.914 0.058 0.000 2.343 84 V HA -0.304 3.816 4.120 0.000 0.000 0.247 84 V C 2.743 178.845 176.094 0.014 0.000 1.051 84 V CA 1.900 64.227 62.300 0.045 0.000 1.036 84 V CB -0.873 31.014 31.823 0.106 0.000 0.654 84 V HN 0.488 nan 8.190 nan 0.000 0.451 85 A N 0.495 123.327 122.820 0.021 0.000 1.969 85 A HA -0.137 4.183 4.320 0.000 0.000 0.218 85 A C 2.284 179.870 177.584 0.004 0.000 1.169 85 A CA 1.859 53.903 52.037 0.011 0.000 0.635 85 A CB -0.486 18.522 19.000 0.013 0.000 0.810 85 A HN 0.687 nan 8.150 nan 0.000 0.445 86 S N -0.868 114.837 115.700 0.008 0.000 2.634 86 S HA 0.230 4.700 4.470 0.000 0.000 0.221 86 S C 0.669 175.271 174.600 0.004 0.000 0.952 86 S CA 0.333 58.538 58.200 0.007 0.000 0.930 86 S CB -0.456 62.751 63.200 0.012 0.000 0.780 86 S HN 0.332 nan 8.310 nan 0.000 0.498 87 S N 1.643 117.341 115.700 -0.003 0.000 2.549 87 S HA 0.235 4.705 4.470 0.000 0.000 0.279 87 S C 1.151 175.739 174.600 -0.020 0.000 1.321 87 S CA -0.601 57.593 58.200 -0.011 0.000 1.054 87 S CB 0.419 63.596 63.200 -0.039 0.000 0.899 87 S HN 0.260 nan 8.310 nan 0.000 0.497 88 K N 2.626 123.016 120.400 -0.016 0.000 2.288 88 K HA 0.074 4.394 4.320 0.000 0.000 0.201 88 K C -0.047 176.533 176.600 -0.034 0.000 1.048 88 K CA 0.694 56.969 56.287 -0.020 0.000 0.956 88 K CB -0.357 32.135 32.500 -0.013 0.000 0.746 88 K HN 0.710 nan 8.250 nan 0.000 0.461 89 D N -1.096 119.274 120.400 -0.049 0.000 2.419 89 D HA 0.099 4.739 4.640 0.000 0.000 0.219 89 D C 0.572 176.802 176.300 -0.117 0.000 1.349 89 D CA -0.181 53.777 54.000 -0.070 0.000 0.964 89 D CB 1.264 42.031 40.800 -0.055 0.000 1.463 89 D HN -0.328 nan 8.370 nan 0.000 0.573 90 V N 4.233 124.044 119.914 -0.172 0.000 2.307 90 V HA -0.168 3.952 4.120 0.000 0.000 0.245 90 V C 2.450 178.267 176.094 -0.462 0.000 1.045 90 V CA 1.605 63.698 62.300 -0.345 0.000 1.024 90 V CB -0.365 31.224 31.823 -0.391 0.000 0.651 90 V HN 0.613 nan 8.190 nan 0.000 0.449 91 K N 0.188 120.426 120.400 -0.271 0.000 2.103 91 K HA -0.203 4.117 4.320 0.000 0.000 0.207 91 K C 2.301 178.859 176.600 -0.071 0.000 1.048 91 K CA 1.927 58.133 56.287 -0.134 0.000 0.930 91 K CB -0.184 32.291 32.500 -0.042 0.000 0.716 91 K HN 0.476 nan 8.250 nan 0.000 0.444 92 S N 0.028 115.678 115.700 -0.083 0.000 2.383 92 S HA -0.101 4.369 4.470 0.000 0.000 0.227 92 S C 1.839 176.401 174.600 -0.064 0.000 1.026 92 S CA 1.694 59.857 58.200 -0.062 0.000 0.981 92 S CB -0.286 62.878 63.200 -0.059 0.000 0.818 92 S HN 0.438 nan 8.310 nan 0.000 0.472 93 T N 1.404 115.919 114.554 -0.066 0.000 2.708 93 T HA -0.075 4.275 4.350 0.000 0.000 0.266 93 T C 1.503 176.301 174.700 0.163 0.000 1.037 93 T CA 1.223 63.341 62.100 0.030 0.000 1.146 93 T CB -0.435 68.457 68.868 0.040 0.000 0.865 93 T HN 0.338 nan 8.240 nan 0.000 0.435 94 Y N 1.991 122.320 120.300 0.049 0.000 2.165 94 Y HA -0.113 4.437 4.550 0.000 0.000 0.286 94 Y C 3.005 178.895 175.900 -0.017 0.000 1.155 94 Y CA 0.518 58.643 58.100 0.042 0.000 1.164 94 Y CB -1.641 36.836 38.460 0.028 0.000 0.978 94 Y HN 0.208 nan 8.280 nan 0.000 0.513 95 T N -1.064 113.556 114.554 0.109 0.000 2.915 95 T HA -0.121 4.229 4.350 0.000 0.000 0.269 95 T C 1.811 176.454 174.700 -0.094 0.000 1.071 95 T CA 1.778 63.878 62.100 -0.000 0.000 1.132 95 T CB -0.364 68.498 68.868 -0.009 0.000 0.878 95 T HN 0.339 nan 8.240 nan 0.000 0.479 96 T N 0.349 114.800 114.554 -0.172 0.000 3.023 96 T HA 0.049 4.399 4.350 0.000 0.000 0.266 96 T C 0.389 174.769 174.700 -0.533 0.000 1.093 96 T CA 0.704 62.558 62.100 -0.410 0.000 1.129 96 T CB -0.154 68.354 68.868 -0.601 0.000 0.899 96 T HN 0.543 nan 8.240 nan 0.000 0.491 97 Y N 0.137 120.442 120.300 0.009 0.000 2.666 97 Y HA 0.399 4.949 4.550 0.000 0.000 0.264 97 Y C 1.613 177.476 175.900 -0.061 0.000 1.054 97 Y CA -0.915 57.190 58.100 0.010 0.000 1.121 97 Y CB 0.274 38.777 38.460 0.072 0.000 1.190 97 Y HN -0.090 nan 8.280 nan 0.000 0.587 98 R N -0.245 120.164 120.500 -0.152 0.000 2.105 98 R HA -0.157 4.183 4.340 0.000 0.000 0.239 98 R C 1.107 177.273 176.300 -0.223 0.000 1.135 98 R CA 1.626 57.565 56.100 -0.269 0.000 0.967 98 R CB -0.110 29.892 30.300 -0.497 0.000 0.861 98 R HN 0.543 nan 8.270 nan 0.000 0.442 99 H N -0.091 119.039 119.070 0.100 0.000 2.465 99 H HA 0.072 4.628 4.556 0.000 0.000 0.289 99 H C 2.238 177.638 175.328 0.119 0.000 1.022 99 H CA 0.684 56.775 56.048 0.072 0.000 1.340 99 H CB -0.081 29.695 29.762 0.023 0.000 1.437 99 H HN 0.166 nan 8.280 nan 0.000 0.539 100 I N 1.066 121.768 120.570 0.221 0.000 2.163 100 I HA -0.277 3.893 4.170 0.000 0.000 0.243 100 I C 2.355 178.683 176.117 0.351 0.000 1.085 100 I CA 1.178 62.648 61.300 0.283 0.000 1.347 100 I CB -0.337 37.799 38.000 0.227 0.000 1.044 100 I HN 0.103 nan 8.210 nan 0.000 0.408 101 L N 0.183 121.535 121.223 0.215 0.000 2.046 101 L HA -0.218 4.122 4.340 0.000 0.000 0.208 101 L C 2.800 179.751 176.870 0.134 0.000 1.077 101 L CA 1.264 56.188 54.840 0.140 0.000 0.747 101 L CB -0.737 41.339 42.059 0.029 0.000 0.896 101 L HN 0.257 nan 8.230 nan 0.000 0.432 102 R N -0.046 120.538 120.500 0.140 0.000 2.096 102 R HA -0.271 4.069 4.340 0.000 0.000 0.240 102 R C 2.293 178.720 176.300 0.211 0.000 1.139 102 R CA 2.532 58.716 56.100 0.141 0.000 0.952 102 R CB -0.541 29.841 30.300 0.137 0.000 0.854 102 R HN 0.508 nan 8.270 nan 0.000 0.436 103 W N 0.734 122.064 121.300 0.050 0.000 2.476 103 W HA 0.000 4.660 4.660 0.000 0.000 0.281 103 W C 1.585 178.174 176.519 0.117 0.000 1.230 103 W CA 0.699 58.080 57.345 0.059 0.000 1.287 103 W CB -0.113 29.357 29.460 0.015 0.000 1.108 103 W HN 0.032 nan 8.180 nan 0.000 0.567 104 I N 0.879 121.516 120.570 0.112 0.000 2.179 104 I HA -0.303 3.867 4.170 0.000 0.000 0.242 104 I C 2.305 178.404 176.117 -0.031 0.000 1.088 104 I CA 2.063 63.359 61.300 -0.007 0.000 1.357 104 I CB -0.654 37.460 38.000 0.191 0.000 1.051 104 I HN -0.051 nan 8.210 nan 0.000 0.409 105 D N 0.205 120.621 120.400 0.026 0.000 2.116 105 D HA -0.295 4.345 4.640 0.000 0.000 0.193 105 D C 2.077 178.352 176.300 -0.041 0.000 0.998 105 D CA 1.622 55.622 54.000 0.000 0.000 0.836 105 D CB -0.241 40.571 40.800 0.020 0.000 0.951 105 D HN 0.373 nan 8.370 nan 0.000 0.449 106 Y N 0.133 120.362 120.300 -0.118 0.000 2.070 106 Y HA -0.239 4.311 4.550 0.000 0.000 0.280 106 Y C 2.314 178.052 175.900 -0.271 0.000 1.148 106 Y CA 1.984 60.009 58.100 -0.126 0.000 1.125 106 Y CB -0.227 38.211 38.460 -0.038 0.000 0.975 106 Y HN -0.046 nan 8.280 nan 0.000 0.492 107 M N 0.533 119.928 119.600 -0.341 0.000 2.175 107 M HA -0.224 4.256 4.480 0.000 0.000 0.264 107 M C 2.219 178.010 176.300 -0.848 0.000 1.063 107 M CA 2.049 56.871 55.300 -0.795 0.000 1.119 107 M CB -1.370 30.223 32.600 -1.678 0.000 1.377 107 M HN 0.613 nan 8.290 nan 0.000 0.415 108 Q N -0.477 118.990 119.800 -0.555 0.000 2.230 108 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 108 Q C 1.273 177.192 176.000 -0.134 0.000 0.963 108 Q CA 1.626 57.354 55.803 -0.125 0.000 0.866 108 Q CB -0.399 28.432 28.738 0.154 0.000 0.931 108 Q HN 0.502 nan 8.270 nan 0.000 0.452 109 N N 0.582 119.157 118.700 -0.209 0.000 2.220 109 N HA -0.038 4.702 4.740 0.000 0.000 0.182 109 N C 1.583 176.951 175.510 -0.237 0.000 1.023 109 N CA 0.770 53.703 53.050 -0.196 0.000 0.856 109 N CB -0.033 38.330 38.487 -0.206 0.000 0.997 109 N HN 0.156 nan 8.380 nan 0.000 0.429 110 L N 0.707 121.714 121.223 -0.359 0.000 2.042 110 L HA -0.030 4.310 4.340 0.000 0.000 0.210 110 L C 1.223 177.989 176.870 -0.174 0.000 1.076 110 L CA 1.625 56.280 54.840 -0.309 0.000 0.749 110 L CB -0.183 41.651 42.059 -0.375 0.000 0.893 110 L HN 0.212 nan 8.230 nan 0.000 0.432 111 L N -0.698 120.421 121.223 -0.174 0.000 2.611 111 L HA 0.112 4.452 4.340 0.000 0.000 0.229 111 L C 0.446 177.293 176.870 -0.039 0.000 1.137 111 L CA 0.063 54.856 54.840 -0.079 0.000 0.901 111 L CB -0.396 41.620 42.059 -0.072 0.000 1.098 111 L HN 0.320 nan 8.230 nan 0.000 0.456 112 E N -0.351 119.811 120.200 -0.063 0.000 2.389 112 E HA -0.173 4.177 4.350 0.000 0.000 0.243 112 E C -0.025 176.570 176.600 -0.008 0.000 1.154 112 E CA -0.128 56.248 56.400 -0.040 0.000 0.723 112 E CB -1.540 28.139 29.700 -0.035 0.000 1.261 112 E HN 0.168 nan 8.360 nan 0.000 0.390 113 V N 1.522 121.444 119.914 0.013 0.000 2.901 113 V HA -0.043 4.077 4.120 0.000 0.000 0.307 113 V C 1.237 177.342 176.094 0.018 0.000 1.084 113 V CA 0.789 63.114 62.300 0.041 0.000 1.184 113 V CB 1.307 33.186 31.823 0.094 0.000 0.941 113 V HN 0.470 nan 8.190 nan 0.000 0.493 114 S N 3.103 118.812 115.700 0.015 0.000 2.560 114 S HA 0.008 4.478 4.470 0.000 0.000 0.284 114 S C 1.484 176.088 174.600 0.006 0.000 1.327 114 S CA 0.353 58.557 58.200 0.007 0.000 1.055 114 S CB 0.996 64.199 63.200 0.005 0.000 0.868 114 S HN 0.867 nan 8.310 nan 0.000 0.506 115 S N 2.515 118.216 115.700 0.001 0.000 2.413 115 S HA -0.163 4.307 4.470 0.000 0.000 0.237 115 S C 1.834 176.437 174.600 0.005 0.000 1.044 115 S CA 2.125 60.325 58.200 0.001 0.000 1.024 115 S CB -0.895 62.304 63.200 -0.001 0.000 0.829 115 S HN 0.905 nan 8.310 nan 0.000 0.475 116 T N 0.443 114.999 114.554 0.005 0.000 2.942 116 T HA 0.001 4.351 4.350 0.000 0.000 0.265 116 T C 1.144 175.847 174.700 0.005 0.000 1.062 116 T CA 1.058 63.161 62.100 0.005 0.000 1.139 116 T CB -0.215 68.655 68.868 0.004 0.000 0.883 116 T HN 0.385 nan 8.240 nan 0.000 0.468 117 D N 0.653 121.056 120.400 0.005 0.000 2.346 117 D HA 0.116 4.756 4.640 0.000 0.000 0.206 117 D C 0.842 177.143 176.300 0.003 0.000 1.001 117 D CA 0.337 54.337 54.000 -0.000 0.000 0.871 117 D CB 0.189 40.988 40.800 -0.002 0.000 0.943 117 D HN 0.388 nan 8.370 nan 0.000 0.518 118 K N 0.572 120.981 120.400 0.015 0.000 2.336 118 K HA 0.099 4.419 4.320 0.000 0.000 0.262 118 K C 0.061 176.674 176.600 0.022 0.000 0.992 118 K CA -0.501 55.802 56.287 0.026 0.000 0.927 118 K CB 0.806 33.320 32.500 0.023 0.000 0.956 118 K HN -0.068 nan 8.250 nan 0.000 0.495 119 L N 1.852 123.094 121.223 0.031 0.000 2.326 119 L HA 0.191 4.531 4.340 0.000 0.000 0.278 119 L C 0.122 177.006 176.870 0.023 0.000 1.092 119 L CA 0.594 55.455 54.840 0.035 0.000 0.810 119 L CB 0.628 42.713 42.059 0.043 0.000 1.153 119 L HN 0.765 nan 8.230 nan 0.000 0.439 120 E N 4.156 124.375 120.200 0.032 0.000 2.318 120 E HA 0.644 4.994 4.350 0.000 0.000 0.265 120 E C 0.532 177.110 176.600 -0.036 0.000 1.069 120 E CA 0.019 56.428 56.400 0.016 0.000 0.893 120 E CB 0.250 29.976 29.700 0.043 0.000 1.076 120 E HN 1.105 nan 8.360 nan 0.000 0.414 121 I N 0.000 120.538 120.570 -0.053 0.000 2.984 121 I HA 0.000 4.170 4.170 0.000 0.000 0.288 121 I CA 0.000 61.230 61.300 -0.117 0.000 1.566 121 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 121 I HN 0.000 nan 8.210 nan 0.000 0.494