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_G 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 0.000 176.344 176.300 0.073 0.000 1.140 3 M CA 0.000 55.339 55.300 0.065 0.000 0.988 3 M CB 0.000 32.646 32.600 0.077 0.000 1.302 4 S N 0.444 116.196 115.700 0.088 0.000 2.689 4 S HA 0.580 5.050 4.470 0.000 0.000 0.306 4 S C 0.374 175.013 174.600 0.065 0.000 1.104 4 S CA 0.530 58.774 58.200 0.073 0.000 0.973 4 S CB 1.641 64.893 63.200 0.086 0.000 1.121 4 S HN 1.462 nan 8.310 nan 0.000 0.523 5 D N 0.574 121.006 120.400 0.053 0.000 2.218 5 D HA -0.109 4.531 4.640 0.000 0.000 0.204 5 D C 1.377 177.712 176.300 0.059 0.000 0.976 5 D CA 1.185 55.214 54.000 0.048 0.000 0.853 5 D CB -0.366 40.456 40.800 0.036 0.000 0.939 5 D HN 0.524 nan 8.370 nan 0.000 0.481 6 L N -0.288 120.978 121.223 0.072 0.000 2.162 6 L HA -0.006 4.335 4.340 0.000 0.000 0.205 6 L C 2.573 179.497 176.870 0.090 0.000 1.086 6 L CA 0.291 55.183 54.840 0.087 0.000 0.778 6 L CB -0.071 42.059 42.059 0.119 0.000 0.928 6 L HN -0.002 nan 8.230 nan 0.000 0.446 7 V N -0.658 119.306 119.914 0.084 0.000 2.358 7 V HA -0.247 3.873 4.120 0.000 0.000 0.246 7 V C 2.529 178.701 176.094 0.130 0.000 1.047 7 V CA 2.224 64.584 62.300 0.099 0.000 1.035 7 V CB -0.653 31.232 31.823 0.103 0.000 0.658 7 V HN 0.446 nan 8.190 nan 0.000 0.452 8 T N -0.536 114.072 114.554 0.089 0.000 2.720 8 T HA -0.208 4.142 4.350 0.000 0.000 0.268 8 T C 2.078 176.808 174.700 0.050 0.000 1.037 8 T CA 1.344 63.481 62.100 0.061 0.000 1.144 8 T CB -0.230 68.664 68.868 0.043 0.000 0.864 8 T HN 0.206 nan 8.240 nan 0.000 0.444 9 K N 0.720 121.157 120.400 0.062 0.000 2.009 9 K HA -0.076 4.245 4.320 0.000 0.000 0.210 9 K C 2.046 178.683 176.600 0.062 0.000 1.049 9 K CA 1.414 57.730 56.287 0.049 0.000 0.929 9 K CB -0.800 31.734 32.500 0.056 0.000 0.714 9 K HN 0.379 nan 8.250 nan 0.000 0.440 10 F N 2.593 122.514 119.950 -0.048 0.000 2.095 10 F HA -0.166 4.361 4.527 0.000 0.000 0.298 10 F C 1.962 177.727 175.800 -0.057 0.000 1.104 10 F CA 1.656 59.617 58.000 -0.066 0.000 1.232 10 F CB -0.107 38.843 39.000 -0.084 0.000 0.987 10 F HN 0.124 nan 8.300 nan 0.000 0.475 11 E N -0.088 120.068 120.200 -0.074 0.000 2.347 11 E HA -0.133 4.217 4.350 0.000 0.000 0.196 11 E C 2.322 178.820 176.600 -0.170 0.000 1.008 11 E CA 1.031 57.324 56.400 -0.178 0.000 0.852 11 E CB -0.420 29.267 29.700 -0.021 0.000 0.783 11 E HN 0.552 nan 8.360 nan 0.000 0.505 12 S N 0.337 115.964 115.700 -0.121 0.000 2.447 12 S HA -0.045 4.425 4.470 0.000 0.000 0.233 12 S C 1.174 175.689 174.600 -0.142 0.000 1.006 12 S CA 0.191 58.328 58.200 -0.104 0.000 0.957 12 S CB -0.258 62.905 63.200 -0.062 0.000 0.773 12 S HN 0.060 nan 8.310 nan 0.000 0.507 13 L N 1.785 122.880 121.223 -0.213 0.000 2.350 13 L HA 0.416 4.756 4.340 0.000 0.000 0.275 13 L C 1.632 178.346 176.870 -0.260 0.000 1.099 13 L CA -0.659 54.049 54.840 -0.220 0.000 0.808 13 L CB 1.012 42.923 42.059 -0.248 0.000 1.149 13 L HN 0.219 nan 8.230 nan 0.000 0.442 14 I N 0.037 120.487 120.570 -0.200 0.000 2.614 14 I HA -0.194 3.976 4.170 0.000 0.000 0.258 14 I C 2.084 178.045 176.117 -0.259 0.000 1.189 14 I CA 1.179 62.357 61.300 -0.204 0.000 1.462 14 I CB -0.212 37.694 38.000 -0.156 0.000 1.092 14 I HN 0.623 nan 8.210 nan 0.000 0.442 15 I N 1.949 122.354 120.570 -0.276 0.000 2.530 15 I HA -0.287 3.883 4.170 0.000 0.000 0.257 15 I C 2.557 178.466 176.117 -0.347 0.000 1.179 15 I CA 1.665 62.784 61.300 -0.302 0.000 1.440 15 I CB 0.044 37.939 38.000 -0.175 0.000 1.087 15 I HN 0.540 nan 8.210 nan 0.000 0.440 16 S N -0.377 114.999 115.700 -0.541 0.000 2.489 16 S HA -0.031 4.439 4.470 0.000 0.000 0.228 16 S C 1.645 176.071 174.600 -0.289 0.000 0.995 16 S CA 0.352 58.139 58.200 -0.688 0.000 0.934 16 S CB -0.059 62.468 63.200 -1.123 0.000 0.771 16 S HN 0.320 nan 8.310 nan 0.000 0.522 17 K N 0.806 121.060 120.400 -0.243 0.000 2.373 17 K HA 0.229 4.549 4.320 0.000 0.000 0.202 17 K C 0.446 176.959 176.600 -0.146 0.000 1.025 17 K CA 0.091 56.283 56.287 -0.158 0.000 1.115 17 K CB -0.195 32.217 32.500 -0.146 0.000 0.858 17 K HN 0.651 nan 8.250 nan 0.000 0.525 18 Y N 3.195 123.382 120.300 -0.188 0.000 2.379 18 Y HA 0.314 4.864 4.550 0.000 0.000 0.337 18 Y C -1.755 174.110 175.900 -0.059 0.000 1.238 18 Y CA -2.416 55.571 58.100 -0.189 0.000 1.405 18 Y CB -0.869 37.316 38.460 -0.459 0.000 1.310 18 Y HN -0.018 nan 8.280 nan 0.000 0.569 19 P HA 0.605 nan 4.420 nan 0.000 0.280 19 P C 0.749 178.047 177.300 -0.003 0.000 1.272 19 P CA 0.509 63.606 63.100 -0.005 0.000 0.819 19 P CB 0.991 32.699 31.700 0.013 0.000 1.122 20 V N 0.416 120.301 119.914 -0.047 0.000 3.254 20 V HA 0.239 4.359 4.120 0.000 0.000 0.163 20 V C 1.377 177.436 176.094 -0.059 0.000 0.803 20 V CA 1.849 64.078 62.300 -0.118 0.000 1.254 20 V CB -1.964 29.797 31.823 -0.104 0.000 0.935 20 V HN 0.912 nan 8.190 nan 0.000 0.363 21 S N -1.284 114.394 115.700 -0.037 0.000 3.711 21 S HA -0.140 4.330 4.470 0.000 0.000 0.374 21 S C 0.019 174.737 174.600 0.196 0.000 0.969 21 S CA 0.791 59.029 58.200 0.062 0.000 1.198 21 S CB -2.317 60.924 63.200 0.069 0.000 0.903 21 S HN 0.988 nan 8.310 nan 0.000 0.493 22 F N 1.823 121.803 119.950 0.050 0.000 2.563 22 F HA 0.187 4.714 4.527 0.000 0.000 0.363 22 F C 1.879 177.704 175.800 0.041 0.000 1.123 22 F CA 0.233 58.264 58.000 0.051 0.000 1.307 22 F CB 0.697 39.730 39.000 0.055 0.000 1.115 22 F HN 0.613 nan 8.300 nan 0.000 0.592 23 T N 0.111 114.783 114.554 0.196 0.000 2.732 23 T HA 0.081 4.431 4.350 0.000 0.000 0.287 23 T C 1.134 175.881 174.700 0.079 0.000 0.993 23 T CA -0.764 61.397 62.100 0.101 0.000 0.966 23 T CB 1.265 70.163 68.868 0.050 0.000 1.047 23 T HN 0.748 nan 8.240 nan 0.000 0.527 24 K N 0.317 120.748 120.400 0.051 0.000 2.057 24 K HA -0.121 4.199 4.320 0.000 0.000 0.207 24 K C 2.636 179.244 176.600 0.013 0.000 1.049 24 K CA 1.706 58.017 56.287 0.039 0.000 0.931 24 K CB -0.851 31.665 32.500 0.028 0.000 0.714 24 K HN 0.812 nan 8.250 nan 0.000 0.440 25 E N 1.228 121.424 120.200 -0.007 0.000 2.072 25 E HA -0.213 4.137 4.350 0.000 0.000 0.191 25 E C 1.858 178.415 176.600 -0.072 0.000 0.985 25 E CA 1.476 57.858 56.400 -0.030 0.000 0.801 25 E CB -0.663 29.019 29.700 -0.030 0.000 0.750 25 E HN 0.613 nan 8.360 nan 0.000 0.452 26 Q N 0.132 119.855 119.800 -0.127 0.000 2.084 26 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 26 Q C 2.704 178.492 176.000 -0.354 0.000 0.978 26 Q CA 1.709 57.306 55.803 -0.344 0.000 0.844 26 Q CB -0.075 28.336 28.738 -0.544 0.000 0.898 26 Q HN 0.504 nan 8.270 nan 0.000 0.426 27 S N 0.623 116.275 115.700 -0.080 0.000 2.368 27 S HA -0.181 4.289 4.470 0.000 0.000 0.225 27 S C 1.999 176.628 174.600 0.048 0.000 1.030 27 S CA 1.086 59.352 58.200 0.109 0.000 0.999 27 S CB -0.239 63.058 63.200 0.161 0.000 0.844 27 S HN 0.506 nan 8.310 nan 0.000 0.459 28 A N 1.204 124.025 122.820 0.002 0.000 1.872 28 A HA -0.032 4.288 4.320 0.000 0.000 0.214 28 A C 2.366 179.936 177.584 -0.024 0.000 1.187 28 A CA 1.902 53.933 52.037 -0.009 0.000 0.614 28 A CB -1.483 17.506 19.000 -0.019 0.000 0.826 28 A HN 0.542 nan 8.150 nan 0.000 0.442 29 Q N -0.667 119.117 119.800 -0.027 0.000 2.045 29 Q HA -0.107 4.233 4.340 0.000 0.000 0.206 29 Q C 2.479 178.554 176.000 0.125 0.000 0.991 29 Q CA 3.134 58.956 55.803 0.032 0.000 0.851 29 Q CB -1.492 27.270 28.738 0.041 0.000 0.911 29 Q HN 1.235 nan 8.270 nan 0.000 0.418 30 A N 0.723 123.588 122.820 0.075 0.000 1.902 30 A HA 0.210 4.530 4.320 0.000 0.000 0.217 30 A C 2.756 180.437 177.584 0.162 0.000 1.181 30 A CA 2.469 54.614 52.037 0.179 0.000 0.623 30 A CB -0.907 18.244 19.000 0.251 0.000 0.818 30 A HN 1.260 nan 8.150 nan 0.000 0.443 31 A N -0.693 122.182 122.820 0.091 0.000 1.902 31 A HA -0.217 4.103 4.320 0.000 0.000 0.217 31 A C 2.223 179.792 177.584 -0.025 0.000 1.181 31 A CA 1.807 53.870 52.037 0.045 0.000 0.623 31 A CB -0.600 18.417 19.000 0.028 0.000 0.818 31 A HN 0.699 nan 8.150 nan 0.000 0.443 32 Q N -1.300 118.439 119.800 -0.102 0.000 2.061 32 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 32 Q C 1.945 177.704 176.000 -0.400 0.000 0.984 32 Q CA 2.090 57.715 55.803 -0.298 0.000 0.846 32 Q CB -0.283 28.182 28.738 -0.455 0.000 0.902 32 Q HN 0.804 nan 8.270 nan 0.000 0.421 33 W N 1.150 122.416 121.300 -0.058 0.000 2.388 33 W HA -0.089 4.571 4.660 0.000 0.000 0.294 33 W C 2.255 178.748 176.519 -0.044 0.000 1.212 33 W CA 1.004 58.311 57.345 -0.062 0.000 1.271 33 W CB -0.147 29.298 29.460 -0.026 0.000 1.126 33 W HN 0.391 nan 8.180 nan 0.000 0.535 34 E N 0.711 121.009 120.200 0.164 0.000 2.070 34 E HA -0.278 4.072 4.350 0.000 0.000 0.197 34 E C 2.268 178.875 176.600 0.012 0.000 1.004 34 E CA 2.307 58.755 56.400 0.080 0.000 0.805 34 E CB -0.260 29.480 29.700 0.067 0.000 0.744 34 E HN 0.227 nan 8.360 nan 0.000 0.451 35 S N -0.471 115.206 115.700 -0.039 0.000 2.428 35 S HA -0.077 4.393 4.470 0.000 0.000 0.230 35 S C 2.070 176.616 174.600 -0.090 0.000 1.014 35 S CA 0.942 59.104 58.200 -0.064 0.000 0.957 35 S CB -0.177 62.977 63.200 -0.076 0.000 0.784 35 S HN 0.155 nan 8.310 nan 0.000 0.499 36 V N 2.143 121.964 119.914 -0.155 0.000 2.343 36 V HA -0.107 4.013 4.120 0.000 0.000 0.247 36 V C 2.539 178.619 176.094 -0.024 0.000 1.051 36 V CA 1.740 63.926 62.300 -0.190 0.000 1.036 36 V CB -0.830 30.747 31.823 -0.411 0.000 0.654 36 V HN 0.459 nan 8.190 nan 0.000 0.451 37 L N -0.591 120.656 121.223 0.040 0.000 2.056 37 L HA -0.170 4.170 4.340 0.000 0.000 0.207 37 L C 2.572 179.453 176.870 0.018 0.000 1.078 37 L CA 1.682 56.555 54.840 0.054 0.000 0.749 37 L CB -0.585 41.514 42.059 0.066 0.000 0.901 37 L HN 0.246 nan 8.230 nan 0.000 0.433 38 K N -0.145 120.254 120.400 -0.001 0.000 2.148 38 K HA -0.110 4.210 4.320 0.000 0.000 0.204 38 K C 2.154 178.754 176.600 -0.001 0.000 1.050 38 K CA 1.603 57.886 56.287 -0.007 0.000 0.942 38 K CB -0.131 32.361 32.500 -0.014 0.000 0.724 38 K HN 0.352 nan 8.250 nan 0.000 0.446 39 S N -0.361 115.338 115.700 -0.003 0.000 2.603 39 S HA 0.074 4.544 4.470 0.000 0.000 0.220 39 S C 1.261 175.873 174.600 0.021 0.000 0.967 39 S CA 0.335 58.539 58.200 0.006 0.000 0.920 39 S CB 0.137 63.339 63.200 0.003 0.000 0.773 39 S HN 0.396 nan 8.310 nan 0.000 0.529 40 G N 1.619 110.435 108.800 0.027 0.000 2.221 40 G HA2 -0.213 3.747 3.960 0.000 0.000 0.265 40 G HA3 -0.213 3.747 3.960 0.000 0.000 0.265 40 G C 0.207 175.144 174.900 0.061 0.000 1.041 40 G CA 0.308 45.432 45.100 0.040 0.000 0.807 40 G HN 0.563 nan 8.290 nan 0.000 0.502 41 Q N -0.969 118.879 119.800 0.079 0.000 2.225 41 Q HA 0.356 4.696 4.340 0.000 0.000 0.259 41 Q C 1.969 178.102 176.000 0.223 0.000 0.872 41 Q CA -0.564 55.326 55.803 0.146 0.000 1.042 41 Q CB 0.249 29.102 28.738 0.192 0.000 1.142 41 Q HN 0.531 nan 8.270 nan 0.000 0.463 42 I N 1.135 121.806 120.570 0.168 0.000 2.286 42 I HA -0.319 3.851 4.170 0.000 0.000 0.248 42 I C 2.589 178.835 176.117 0.215 0.000 1.115 42 I CA 1.603 63.033 61.300 0.217 0.000 1.392 42 I CB 0.077 38.177 38.000 0.166 0.000 1.065 42 I HN 0.303 nan 8.210 nan 0.000 0.418 43 Q N 0.837 120.723 119.800 0.143 0.000 2.050 43 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 43 Q C -0.720 175.345 176.000 0.109 0.000 0.980 43 Q CA 2.060 57.924 55.803 0.100 0.000 0.840 43 Q CB -0.935 27.838 28.738 0.059 0.000 0.898 43 Q HN 0.293 nan 8.270 nan 0.000 0.424 44 P HA -0.128 nan 4.420 nan 0.000 0.228 44 P C -0.123 177.154 177.300 -0.038 0.000 1.151 44 P CA 1.262 64.375 63.100 0.021 0.000 0.770 44 P CB 0.010 31.693 31.700 -0.027 0.000 0.786 45 H N -1.691 117.446 119.070 0.110 0.000 2.542 45 H HA 0.265 4.821 4.556 0.000 0.000 0.283 45 H C 1.667 177.129 175.328 0.224 0.000 1.059 45 H CA -0.114 56.029 56.048 0.157 0.000 1.162 45 H CB 0.177 30.050 29.762 0.185 0.000 1.539 45 H HN 0.155 nan 8.280 nan 0.000 0.543 46 L N 0.186 121.557 121.223 0.247 0.000 2.093 46 L HA -0.154 4.186 4.340 0.000 0.000 0.208 46 L C 1.934 178.958 176.870 0.255 0.000 1.085 46 L CA 1.006 55.972 54.840 0.210 0.000 0.755 46 L CB -0.057 42.077 42.059 0.125 0.000 0.904 46 L HN 0.120 nan 8.230 nan 0.000 0.435 47 D N -0.369 120.172 120.400 0.235 0.000 2.123 47 D HA -0.256 4.384 4.640 0.000 0.000 0.196 47 D C 2.075 178.472 176.300 0.162 0.000 0.992 47 D CA 1.155 55.265 54.000 0.184 0.000 0.833 47 D CB -0.125 40.737 40.800 0.103 0.000 0.954 47 D HN 0.374 nan 8.370 nan 0.000 0.455 48 Q N -0.140 119.770 119.800 0.183 0.000 2.084 48 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 48 Q C 2.224 178.391 176.000 0.278 0.000 0.978 48 Q CA 0.733 56.665 55.803 0.216 0.000 0.844 48 Q CB -0.139 28.745 28.738 0.243 0.000 0.898 48 Q HN 0.156 nan 8.270 nan 0.000 0.426 49 L N 1.602 123.020 121.223 0.326 0.000 2.012 49 L HA -0.236 4.104 4.340 0.000 0.000 0.210 49 L C 2.013 178.871 176.870 -0.019 0.000 1.073 49 L CA 2.085 56.962 54.840 0.063 0.000 0.748 49 L CB -0.980 41.007 42.059 -0.120 0.000 0.891 49 L HN 0.350 nan 8.230 nan 0.000 0.431 50 N N -0.670 118.088 118.700 0.096 0.000 2.149 50 N HA -0.218 4.522 4.740 0.000 0.000 0.188 50 N C 1.936 177.533 175.510 0.145 0.000 1.019 50 N CA 1.597 54.738 53.050 0.151 0.000 0.857 50 N CB -0.072 38.553 38.487 0.231 0.000 0.997 50 N HN 0.377 nan 8.380 nan 0.000 0.426 51 L N 1.198 122.484 121.223 0.105 0.000 2.109 51 L HA -0.027 4.313 4.340 0.000 0.000 0.207 51 L C 2.222 179.084 176.870 -0.013 0.000 1.086 51 L CA 1.106 55.974 54.840 0.046 0.000 0.760 51 L CB -0.722 41.368 42.059 0.051 0.000 0.910 51 L HN -0.069 nan 8.230 nan 0.000 0.437 52 V N -0.165 119.758 119.914 0.015 0.000 2.287 52 V HA -0.308 3.812 4.120 0.000 0.000 0.248 52 V C 2.548 178.573 176.094 -0.115 0.000 1.053 52 V CA 2.151 64.438 62.300 -0.021 0.000 1.027 52 V CB -0.536 31.305 31.823 0.030 0.000 0.646 52 V HN 0.433 nan 8.190 nan 0.000 0.447 53 L N -0.474 120.658 121.223 -0.151 0.000 2.376 53 L HA -0.095 4.245 4.340 0.000 0.000 0.219 53 L C 2.613 179.389 176.870 -0.157 0.000 1.133 53 L CA 1.000 55.732 54.840 -0.181 0.000 0.816 53 L CB -0.544 41.388 42.059 -0.211 0.000 0.933 53 L HN 0.278 nan 8.230 nan 0.000 0.449 54 R N 0.334 120.674 120.500 -0.266 0.000 2.091 54 R HA -0.180 4.160 4.340 0.000 0.000 0.238 54 R C 1.016 177.108 176.300 -0.346 0.000 1.136 54 R CA 1.891 57.602 56.100 -0.648 0.000 0.959 54 R CB 0.052 29.930 30.300 -0.703 0.000 0.856 54 R HN 0.328 nan 8.270 nan 0.000 0.437 55 D N -0.589 119.679 120.400 -0.220 0.000 2.407 55 D HA 0.117 4.757 4.640 0.000 0.000 0.208 55 D C -0.448 175.771 176.300 -0.135 0.000 1.083 55 D CA 0.255 54.161 54.000 -0.155 0.000 0.844 55 D CB 0.382 41.112 40.800 -0.116 0.000 0.967 55 D HN 0.169 nan 8.370 nan 0.000 0.506 56 N N -0.088 118.520 118.700 -0.153 0.000 2.352 56 N HA 0.128 4.868 4.740 0.000 0.000 0.291 56 N C 0.567 175.946 175.510 -0.218 0.000 1.040 56 N CA -0.148 52.810 53.050 -0.154 0.000 0.864 56 N CB 2.432 40.846 38.487 -0.122 0.000 1.440 56 N HN -0.283 nan 8.380 nan 0.000 0.483 57 T N 1.070 115.451 114.554 -0.289 0.000 2.708 57 T HA 0.006 4.356 4.350 0.000 0.000 0.266 57 T C 0.351 174.599 174.700 -0.753 0.000 1.037 57 T CA 1.570 63.338 62.100 -0.553 0.000 1.146 57 T CB -0.085 68.369 68.868 -0.690 0.000 0.865 57 T HN 0.397 nan 8.240 nan 0.000 0.435 58 F N -1.138 118.756 119.950 -0.093 0.000 2.575 58 F HA 0.493 5.020 4.527 0.000 0.000 0.330 58 F C 1.230 176.946 175.800 -0.140 0.000 1.056 58 F CA -1.161 56.808 58.000 -0.053 0.000 0.964 58 F CB 1.157 40.137 39.000 -0.033 0.000 1.258 58 F HN -0.187 nan 8.300 nan 0.000 0.484 59 I N 0.775 121.347 120.570 0.003 0.000 2.264 59 I HA -0.194 3.976 4.170 0.000 0.000 0.248 59 I C 1.174 177.234 176.117 -0.095 0.000 1.111 59 I CA 1.221 62.386 61.300 -0.225 0.000 1.382 59 I CB -0.263 37.483 38.000 -0.424 0.000 1.060 59 I HN 0.318 nan 8.210 nan 0.000 0.418 60 V N 0.256 120.155 119.914 -0.026 0.000 3.170 60 V HA 0.145 4.266 4.120 0.000 0.000 0.354 60 V C 0.798 176.837 176.094 -0.092 0.000 1.350 60 V CA 0.040 62.288 62.300 -0.088 0.000 1.244 60 V CB -0.452 31.266 31.823 -0.174 0.000 1.222 60 V HN 0.457 nan 8.190 nan 0.000 0.478 61 S N 1.199 116.884 115.700 -0.025 0.000 3.614 61 S HA -0.168 4.302 4.470 0.000 0.000 0.360 61 S C 0.714 175.324 174.600 0.017 0.000 1.023 61 S CA 1.090 59.278 58.200 -0.021 0.000 1.114 61 S CB -1.474 61.697 63.200 -0.050 0.000 0.907 61 S HN 0.961 nan 8.310 nan 0.000 0.470 62 T N -1.452 113.160 114.554 0.098 0.000 2.936 62 T HA 0.719 5.069 4.350 0.000 0.000 0.282 62 T C 1.245 176.023 174.700 0.129 0.000 1.003 62 T CA -1.103 61.077 62.100 0.134 0.000 1.005 62 T CB 1.088 70.075 68.868 0.198 0.000 1.097 62 T HN 0.099 nan 8.240 nan 0.000 0.532 63 L N -0.625 120.583 121.223 -0.025 0.000 2.418 63 L HA 0.226 4.566 4.340 0.000 0.000 0.218 63 L C -0.282 176.207 176.870 -0.633 0.000 1.125 63 L CA 0.581 55.206 54.840 -0.357 0.000 0.835 63 L CB -0.256 41.421 42.059 -0.638 0.000 0.953 63 L HN 0.608 nan 8.230 nan 0.000 0.454 64 Y N -1.347 118.987 120.300 0.056 0.000 2.553 64 Y HA 0.403 4.953 4.550 0.000 0.000 0.347 64 Y C -2.246 173.303 175.900 -0.585 0.000 1.019 64 Y CA -2.890 55.085 58.100 -0.207 0.000 1.032 64 Y CB 1.202 39.638 38.460 -0.041 0.000 1.284 64 Y HN -0.258 nan 8.280 nan 0.000 0.466 65 P HA 0.049 nan 4.420 nan 0.000 0.267 65 P C -0.348 176.903 177.300 -0.082 0.000 1.200 65 P CA 0.125 62.801 63.100 -0.707 0.000 0.772 65 P CB 1.128 32.508 31.700 -0.533 0.000 0.855 66 T N -2.644 111.856 114.554 -0.090 0.000 2.883 66 T HA 0.309 4.659 4.350 0.000 0.000 0.284 66 T C 1.421 175.967 174.700 -0.256 0.000 1.041 66 T CA -0.289 61.852 62.100 0.069 0.000 1.007 66 T CB 0.432 69.437 68.868 0.229 0.000 1.220 66 T HN 0.280 nan 8.240 nan 0.000 0.552 67 S N 0.205 115.853 115.700 -0.086 0.000 2.400 67 S HA -0.143 4.327 4.470 0.000 0.000 0.232 67 S C 1.936 176.434 174.600 -0.170 0.000 1.025 67 S CA 1.657 59.698 58.200 -0.265 0.000 0.993 67 S CB -1.440 61.791 63.200 0.051 0.000 0.808 67 S HN 0.829 nan 8.310 nan 0.000 0.478 68 T N 2.688 117.292 114.554 0.083 0.000 2.746 68 T HA -0.121 4.229 4.350 0.000 0.000 0.267 68 T C 1.478 176.221 174.700 0.071 0.000 1.039 68 T CA 1.515 63.711 62.100 0.159 0.000 1.142 68 T CB -0.565 68.404 68.868 0.169 0.000 0.866 68 T HN 0.468 nan 8.240 nan 0.000 0.444 69 D N 0.865 121.280 120.400 0.026 0.000 2.104 69 D HA -0.088 4.552 4.640 0.000 0.000 0.194 69 D C 2.286 178.640 176.300 0.089 0.000 0.994 69 D CA 1.061 55.171 54.000 0.183 0.000 0.830 69 D CB -0.231 40.663 40.800 0.157 0.000 0.959 69 D HN 0.215 nan 8.370 nan 0.000 0.452 70 V N 0.949 120.707 119.914 -0.259 0.000 2.307 70 V HA -0.234 3.886 4.120 0.000 0.000 0.245 70 V C 2.077 178.136 176.094 -0.058 0.000 1.045 70 V CA 1.725 63.851 62.300 -0.289 0.000 1.024 70 V CB -0.716 30.713 31.823 -0.657 0.000 0.651 70 V HN 0.238 nan 8.190 nan 0.000 0.449 71 H N -0.786 118.308 119.070 0.039 0.000 2.321 71 H HA -0.125 4.431 4.556 0.000 0.000 0.300 71 H C 2.251 177.651 175.328 0.119 0.000 1.087 71 H CA 1.673 57.767 56.048 0.078 0.000 1.319 71 H CB -0.157 29.649 29.762 0.073 0.000 1.379 71 H HN 0.235 nan 8.280 nan 0.000 0.501 72 V N 0.607 120.680 119.914 0.265 0.000 2.427 72 V HA -0.246 3.874 4.120 0.000 0.000 0.248 72 V C 2.060 178.360 176.094 0.344 0.000 1.051 72 V CA 1.703 64.138 62.300 0.226 0.000 1.048 72 V CB -0.614 31.216 31.823 0.012 0.000 0.666 72 V HN 0.346 nan 8.190 nan 0.000 0.456 73 F N 1.460 121.573 119.950 0.272 0.000 2.134 73 F HA -0.203 4.324 4.527 0.000 0.000 0.299 73 F C 2.431 178.248 175.800 0.027 0.000 1.097 73 F CA 2.229 60.278 58.000 0.082 0.000 1.264 73 F CB -0.240 38.592 39.000 -0.280 0.000 1.001 73 F HN 0.242 nan 8.300 nan 0.000 0.479 74 E N -0.335 119.875 120.200 0.017 0.000 2.118 74 E HA -0.170 4.180 4.350 0.000 0.000 0.195 74 E C 1.986 178.517 176.600 -0.115 0.000 0.992 74 E CA 1.686 58.030 56.400 -0.093 0.000 0.804 74 E CB -0.121 29.613 29.700 0.056 0.000 0.741 74 E HN 0.343 nan 8.360 nan 0.000 0.458 75 V N 0.248 120.149 119.914 -0.022 0.000 2.599 75 V HA -0.001 4.119 4.120 0.000 0.000 0.245 75 V C 2.201 178.274 176.094 -0.034 0.000 1.046 75 V CA 1.319 63.615 62.300 -0.007 0.000 1.065 75 V CB -0.041 31.815 31.823 0.054 0.000 0.703 75 V HN 0.411 nan 8.190 nan 0.000 0.464 76 A N 0.071 122.884 122.820 -0.011 0.000 1.929 76 A HA -0.107 4.213 4.320 0.000 0.000 0.216 76 A C 2.097 179.627 177.584 -0.091 0.000 1.176 76 A CA 1.604 53.645 52.037 0.007 0.000 0.628 76 A CB -0.470 18.628 19.000 0.163 0.000 0.816 76 A HN 0.425 nan 8.150 nan 0.000 0.444 77 L N 0.986 122.035 121.223 -0.289 0.000 1.990 77 L HA -0.095 4.245 4.340 0.000 0.000 0.213 77 L C -0.605 176.151 176.870 -0.190 0.000 1.072 77 L CA 2.864 57.493 54.840 -0.352 0.000 0.755 77 L CB -1.190 40.400 42.059 -0.782 0.000 0.889 77 L HN 0.228 nan 8.230 nan 0.000 0.432 78 P HA -0.164 nan 4.420 nan 0.000 0.218 78 P C 2.169 179.426 177.300 -0.072 0.000 1.149 78 P CA 1.577 64.617 63.100 -0.100 0.000 0.817 78 P CB -0.062 31.588 31.700 -0.084 0.000 0.785 79 L N -0.946 120.234 121.223 -0.071 0.000 2.056 79 L HA -0.111 4.229 4.340 0.000 0.000 0.207 79 L C 2.628 179.445 176.870 -0.089 0.000 1.078 79 L CA 1.116 55.918 54.840 -0.063 0.000 0.749 79 L CB -0.758 41.271 42.059 -0.050 0.000 0.901 79 L HN -0.114 nan 8.230 nan 0.000 0.433 80 I N -0.075 120.435 120.570 -0.100 0.000 2.353 80 I HA -0.204 3.966 4.170 0.000 0.000 0.248 80 I C 2.434 178.520 176.117 -0.050 0.000 1.119 80 I CA 1.303 62.533 61.300 -0.117 0.000 1.417 80 I CB -0.863 37.088 38.000 -0.082 0.000 1.078 80 I HN 0.282 nan 8.210 nan 0.000 0.421 81 K N 0.614 120.993 120.400 -0.035 0.000 2.063 81 K HA -0.259 4.062 4.320 0.000 0.000 0.208 81 K C 1.728 178.322 176.600 -0.011 0.000 1.048 81 K CA 2.102 58.383 56.287 -0.011 0.000 0.928 81 K CB -0.230 32.257 32.500 -0.022 0.000 0.713 81 K HN 0.272 nan 8.250 nan 0.000 0.442 82 D N 0.640 121.024 120.400 -0.026 0.000 2.149 82 D HA -0.077 4.563 4.640 0.000 0.000 0.201 82 D C 1.864 178.153 176.300 -0.017 0.000 0.972 82 D CA 0.591 54.579 54.000 -0.020 0.000 0.835 82 D CB 0.124 40.911 40.800 -0.022 0.000 0.966 82 D HN 0.038 nan 8.370 nan 0.000 0.476 83 L N -0.378 120.826 121.223 -0.031 0.000 2.046 83 L HA -0.147 4.193 4.340 0.000 0.000 0.208 83 L C 2.481 179.351 176.870 -0.001 0.000 1.077 83 L CA 0.648 55.477 54.840 -0.019 0.000 0.747 83 L CB -0.303 41.720 42.059 -0.059 0.000 0.896 83 L HN 0.054 nan 8.230 nan 0.000 0.432 84 V N -0.204 119.713 119.914 0.006 0.000 2.307 84 V HA -0.271 3.850 4.120 0.000 0.000 0.245 84 V C 2.692 178.780 176.094 -0.010 0.000 1.045 84 V CA 1.781 64.085 62.300 0.006 0.000 1.024 84 V CB -0.861 31.015 31.823 0.088 0.000 0.651 84 V HN 0.483 nan 8.190 nan 0.000 0.449 85 A N 0.530 123.351 122.820 0.002 0.000 1.933 85 A HA -0.175 4.145 4.320 0.000 0.000 0.218 85 A C 2.403 179.982 177.584 -0.008 0.000 1.175 85 A CA 2.133 54.170 52.037 -0.000 0.000 0.628 85 A CB -0.547 18.455 19.000 0.003 0.000 0.814 85 A HN 0.687 nan 8.150 nan 0.000 0.444 86 S N -0.994 114.700 115.700 -0.009 0.000 2.575 86 S HA 0.153 4.623 4.470 0.000 0.000 0.215 86 S C 0.887 175.479 174.600 -0.012 0.000 0.966 86 S CA 0.531 58.726 58.200 -0.008 0.000 0.911 86 S CB -0.561 62.636 63.200 -0.003 0.000 0.780 86 S HN 0.432 nan 8.310 nan 0.000 0.514 87 S N 1.369 117.055 115.700 -0.023 0.000 2.537 87 S HA 0.414 4.884 4.470 0.000 0.000 0.286 87 S C 1.289 175.867 174.600 -0.038 0.000 1.299 87 S CA 0.289 58.469 58.200 -0.033 0.000 1.067 87 S CB 0.819 63.978 63.200 -0.068 0.000 0.864 87 S HN 0.682 nan 8.310 nan 0.000 0.494 88 K N 2.801 123.184 120.400 -0.029 0.000 2.365 88 K HA 0.032 4.352 4.320 0.000 0.000 0.199 88 K C 0.477 177.054 176.600 -0.039 0.000 1.045 88 K CA 1.397 57.667 56.287 -0.027 0.000 0.962 88 K CB -0.246 32.243 32.500 -0.018 0.000 0.759 88 K HN 0.814 nan 8.250 nan 0.000 0.469 89 D N -0.773 119.593 120.400 -0.057 0.000 2.337 89 D HA 0.096 4.736 4.640 0.000 0.000 0.238 89 D C 0.345 176.569 176.300 -0.127 0.000 1.331 89 D CA -0.251 53.706 54.000 -0.071 0.000 0.967 89 D CB 1.151 41.921 40.800 -0.049 0.000 1.382 89 D HN -0.151 nan 8.370 nan 0.000 0.549 90 V N 4.403 124.205 119.914 -0.188 0.000 2.490 90 V HA -0.151 3.969 4.120 0.000 0.000 0.250 90 V C 2.305 178.081 176.094 -0.529 0.000 1.061 90 V CA 2.280 64.338 62.300 -0.403 0.000 1.064 90 V CB -0.165 31.396 31.823 -0.436 0.000 0.670 90 V HN 0.499 nan 8.190 nan 0.000 0.461 91 K N 0.294 120.551 120.400 -0.238 0.000 2.057 91 K HA -0.183 4.137 4.320 0.000 0.000 0.207 91 K C 2.329 178.900 176.600 -0.048 0.000 1.049 91 K CA 1.941 58.186 56.287 -0.071 0.000 0.931 91 K CB -0.313 32.196 32.500 0.015 0.000 0.714 91 K HN 0.696 nan 8.250 nan 0.000 0.440 92 S N -0.340 115.318 115.700 -0.071 0.000 2.382 92 S HA -0.125 4.345 4.470 0.000 0.000 0.228 92 S C 1.903 176.470 174.600 -0.055 0.000 1.027 92 S CA 1.672 59.841 58.200 -0.051 0.000 0.991 92 S CB -0.702 62.469 63.200 -0.048 0.000 0.823 92 S HN 0.330 nan 8.310 nan 0.000 0.469 93 T N 1.343 115.850 114.554 -0.079 0.000 2.708 93 T HA -0.075 4.275 4.350 0.000 0.000 0.266 93 T C 1.457 176.240 174.700 0.139 0.000 1.037 93 T CA 1.744 63.853 62.100 0.016 0.000 1.146 93 T CB -0.778 68.069 68.868 -0.035 0.000 0.865 93 T HN 0.615 nan 8.240 nan 0.000 0.435 94 Y N 1.410 121.751 120.300 0.068 0.000 2.165 94 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 94 Y C 3.121 179.015 175.900 -0.010 0.000 1.155 94 Y CA 0.794 58.924 58.100 0.050 0.000 1.164 94 Y CB -0.705 37.773 38.460 0.030 0.000 0.978 94 Y HN 0.188 nan 8.280 nan 0.000 0.513 95 T N -1.092 113.530 114.554 0.112 0.000 2.867 95 T HA -0.137 4.213 4.350 0.000 0.000 0.268 95 T C 1.722 176.362 174.700 -0.101 0.000 1.057 95 T CA 1.747 63.846 62.100 -0.002 0.000 1.136 95 T CB -0.334 68.529 68.868 -0.009 0.000 0.874 95 T HN 0.358 nan 8.240 nan 0.000 0.466 96 T N 0.346 114.796 114.554 -0.174 0.000 2.985 96 T HA 0.038 4.388 4.350 0.000 0.000 0.266 96 T C 0.390 174.709 174.700 -0.635 0.000 1.076 96 T CA 0.733 62.572 62.100 -0.434 0.000 1.135 96 T CB -0.151 68.363 68.868 -0.591 0.000 0.890 96 T HN 0.517 nan 8.240 nan 0.000 0.480 97 Y N 0.395 120.696 120.300 0.001 0.000 2.634 97 Y HA 0.411 4.961 4.550 0.000 0.000 0.292 97 Y C 1.636 177.494 175.900 -0.070 0.000 0.996 97 Y CA -0.940 57.158 58.100 -0.003 0.000 1.165 97 Y CB 0.236 38.733 38.460 0.062 0.000 1.194 97 Y HN -0.115 nan 8.280 nan 0.000 0.585 98 R N -0.136 120.254 120.500 -0.183 0.000 2.091 98 R HA -0.144 4.196 4.340 0.000 0.000 0.238 98 R C 1.149 177.307 176.300 -0.236 0.000 1.136 98 R CA 1.595 57.533 56.100 -0.271 0.000 0.959 98 R CB -0.186 29.825 30.300 -0.482 0.000 0.856 98 R HN 0.569 nan 8.270 nan 0.000 0.437 99 H N 0.193 119.318 119.070 0.092 0.000 2.403 99 H HA 0.059 4.615 4.556 0.000 0.000 0.298 99 H C 2.315 177.713 175.328 0.117 0.000 1.059 99 H CA 0.728 56.816 56.048 0.066 0.000 1.363 99 H CB -0.268 29.501 29.762 0.011 0.000 1.410 99 H HN 0.148 nan 8.280 nan 0.000 0.528 100 I N 0.905 121.600 120.570 0.208 0.000 2.208 100 I HA -0.264 3.906 4.170 0.000 0.000 0.245 100 I C 2.361 178.689 176.117 0.351 0.000 1.097 100 I CA 1.032 62.496 61.300 0.274 0.000 1.363 100 I CB -0.250 37.890 38.000 0.233 0.000 1.051 100 I HN 0.095 nan 8.210 nan 0.000 0.413 101 L N 0.085 121.445 121.223 0.228 0.000 2.056 101 L HA -0.200 4.140 4.340 0.000 0.000 0.207 101 L C 2.784 179.751 176.870 0.161 0.000 1.078 101 L CA 1.153 56.097 54.840 0.172 0.000 0.749 101 L CB -0.593 41.520 42.059 0.090 0.000 0.901 101 L HN 0.213 nan 8.230 nan 0.000 0.433 102 R N -0.294 120.300 120.500 0.158 0.000 2.096 102 R HA -0.277 4.063 4.340 0.000 0.000 0.240 102 R C 2.278 178.715 176.300 0.229 0.000 1.139 102 R CA 2.539 58.733 56.100 0.156 0.000 0.952 102 R CB -0.543 29.844 30.300 0.145 0.000 0.854 102 R HN 0.479 nan 8.270 nan 0.000 0.436 103 W N 0.895 122.231 121.300 0.060 0.000 2.418 103 W HA -0.022 4.638 4.660 0.000 0.000 0.292 103 W C 1.681 178.276 176.519 0.127 0.000 1.213 103 W CA 0.907 58.289 57.345 0.062 0.000 1.283 103 W CB -0.213 29.259 29.460 0.021 0.000 1.119 103 W HN 0.030 nan 8.180 nan 0.000 0.542 104 I N 0.869 121.562 120.570 0.205 0.000 2.163 104 I HA -0.342 3.828 4.170 0.000 0.000 0.243 104 I C 2.335 178.461 176.117 0.015 0.000 1.085 104 I CA 2.070 63.420 61.300 0.082 0.000 1.347 104 I CB -0.716 37.434 38.000 0.250 0.000 1.044 104 I HN -0.028 nan 8.210 nan 0.000 0.408 105 D N 0.163 120.598 120.400 0.059 0.000 2.116 105 D HA -0.284 4.356 4.640 0.000 0.000 0.193 105 D C 2.063 178.351 176.300 -0.020 0.000 0.998 105 D CA 1.591 55.606 54.000 0.025 0.000 0.836 105 D CB -0.226 40.599 40.800 0.042 0.000 0.951 105 D HN 0.425 nan 8.370 nan 0.000 0.449 106 Y N -0.094 120.139 120.300 -0.113 0.000 2.133 106 Y HA -0.184 4.367 4.550 0.000 0.000 0.287 106 Y C 2.290 178.028 175.900 -0.269 0.000 1.134 106 Y CA 1.566 59.595 58.100 -0.118 0.000 1.133 106 Y CB -0.094 38.351 38.460 -0.026 0.000 0.987 106 Y HN -0.087 nan 8.280 nan 0.000 0.502 107 M N 0.681 120.111 119.600 -0.284 0.000 2.175 107 M HA -0.213 4.267 4.480 0.000 0.000 0.264 107 M C 2.201 178.043 176.300 -0.763 0.000 1.063 107 M CA 1.880 56.731 55.300 -0.748 0.000 1.119 107 M CB -1.288 30.296 32.600 -1.694 0.000 1.377 107 M HN 0.598 nan 8.290 nan 0.000 0.415 108 Q N -0.605 118.906 119.800 -0.482 0.000 2.230 108 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 108 Q C 1.310 177.225 176.000 -0.142 0.000 0.963 108 Q CA 1.572 57.282 55.803 -0.154 0.000 0.866 108 Q CB -0.459 28.341 28.738 0.103 0.000 0.931 108 Q HN 0.478 nan 8.270 nan 0.000 0.452 109 N N 0.811 119.395 118.700 -0.194 0.000 2.171 109 N HA -0.073 4.668 4.740 0.000 0.000 0.184 109 N C 1.603 176.982 175.510 -0.219 0.000 1.021 109 N CA 0.917 53.853 53.050 -0.189 0.000 0.854 109 N CB -0.078 38.283 38.487 -0.210 0.000 0.994 109 N HN 0.144 nan 8.380 nan 0.000 0.426 110 L N 0.744 121.782 121.223 -0.309 0.000 1.989 110 L HA -0.055 4.285 4.340 0.000 0.000 0.211 110 L C 1.302 178.094 176.870 -0.131 0.000 1.071 110 L CA 1.681 56.380 54.840 -0.235 0.000 0.749 110 L CB -0.291 41.645 42.059 -0.205 0.000 0.890 110 L HN 0.208 nan 8.230 nan 0.000 0.431 111 L N -0.609 120.527 121.223 -0.145 0.000 2.612 111 L HA 0.089 4.429 4.340 0.000 0.000 0.230 111 L C 0.405 177.256 176.870 -0.032 0.000 1.140 111 L CA 0.059 54.859 54.840 -0.066 0.000 0.896 111 L CB -0.466 41.547 42.059 -0.076 0.000 1.065 111 L HN 0.334 nan 8.230 nan 0.000 0.447 112 E N -0.201 119.968 120.200 -0.051 0.000 2.320 112 E HA -0.177 4.174 4.350 0.000 0.000 0.234 112 E C -0.143 176.457 176.600 -0.000 0.000 1.183 112 E CA -0.142 56.240 56.400 -0.029 0.000 0.713 112 E CB -1.457 28.227 29.700 -0.026 0.000 1.226 112 E HN 0.164 nan 8.360 nan 0.000 0.382 113 V N 1.711 121.636 119.914 0.018 0.000 2.673 113 V HA -0.022 4.098 4.120 0.000 0.000 0.303 113 V C 1.175 177.285 176.094 0.027 0.000 1.046 113 V CA 0.657 62.988 62.300 0.052 0.000 1.126 113 V CB 1.300 33.194 31.823 0.119 0.000 0.934 113 V HN 0.454 nan 8.190 nan 0.000 0.487 114 S N 3.087 118.800 115.700 0.023 0.000 2.558 114 S HA -0.003 4.467 4.470 0.000 0.000 0.288 114 S C 1.504 176.112 174.600 0.012 0.000 1.318 114 S CA 0.270 58.478 58.200 0.012 0.000 1.056 114 S CB 0.937 64.143 63.200 0.010 0.000 0.853 114 S HN 0.975 nan 8.310 nan 0.000 0.505 115 S N 1.649 117.353 115.700 0.007 0.000 2.419 115 S HA -0.169 4.302 4.470 0.000 0.000 0.235 115 S C 1.868 176.473 174.600 0.008 0.000 1.019 115 S CA 1.911 60.115 58.200 0.006 0.000 0.982 115 S CB -0.935 62.266 63.200 0.002 0.000 0.789 115 S HN 0.931 nan 8.310 nan 0.000 0.490 116 T N 0.022 114.580 114.554 0.007 0.000 2.857 116 T HA -0.035 4.315 4.350 0.000 0.000 0.266 116 T C 1.173 175.877 174.700 0.006 0.000 1.048 116 T CA 1.549 63.653 62.100 0.006 0.000 1.139 116 T CB -0.537 68.334 68.868 0.004 0.000 0.874 116 T HN 0.392 nan 8.240 nan 0.000 0.455 117 D N 0.770 121.174 120.400 0.007 0.000 2.347 117 D HA 0.160 4.800 4.640 0.000 0.000 0.213 117 D C 0.819 177.125 176.300 0.009 0.000 0.985 117 D CA 0.369 54.370 54.000 0.002 0.000 0.879 117 D CB 0.032 40.834 40.800 0.003 0.000 0.919 117 D HN 0.438 nan 8.370 nan 0.000 0.526 118 K N 0.545 120.958 120.400 0.021 0.000 2.380 118 K HA 0.091 4.411 4.320 0.000 0.000 0.267 118 K C -0.099 176.517 176.600 0.027 0.000 0.990 118 K CA -0.579 55.728 56.287 0.034 0.000 0.946 118 K CB 0.792 33.309 32.500 0.028 0.000 0.937 118 K HN -0.038 nan 8.250 nan 0.000 0.491 119 L N 2.881 124.127 121.223 0.039 0.000 2.290 119 L HA 0.059 4.399 4.340 0.000 0.000 0.284 119 L C 0.058 176.952 176.870 0.038 0.000 1.078 119 L CA 0.241 55.106 54.840 0.042 0.000 0.815 119 L CB 0.766 42.858 42.059 0.055 0.000 1.162 119 L HN 0.558 nan 8.230 nan 0.000 0.435 120 E N 6.231 126.456 120.200 0.042 0.000 2.341 120 E HA 0.015 4.365 4.350 0.000 0.000 0.256 120 E C -0.850 175.756 176.600 0.010 0.000 1.125 120 E CA -0.349 56.070 56.400 0.031 0.000 0.939 120 E CB 0.274 30.002 29.700 0.047 0.000 0.991 120 E HN 0.527 nan 8.360 nan 0.000 0.458 121 I N 4.015 124.572 120.570 -0.022 0.000 2.337 121 I HA 0.179 4.349 4.170 0.000 0.000 0.291 121 I C 0.742 176.799 176.117 -0.100 0.000 1.046 121 I CA 0.170 61.420 61.300 -0.082 0.000 1.324 121 I CB -0.273 37.694 38.000 -0.055 0.000 1.409 121 I HN 0.660 nan 8.210 nan 0.000 0.494 122 N N 0.000 118.589 118.700 -0.185 0.000 1.763 122 N HA 0.000 4.740 4.740 0.000 0.000 0.220 122 N CA 0.000 52.969 53.050 -0.135 0.000 0.885 122 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 122 N HN 0.000 nan 8.380 nan 0.000 0.667