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_B 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 0.000 176.304 176.300 0.006 0.000 1.140 3 M CA 0.000 55.314 55.300 0.024 0.000 0.988 3 M CB 0.000 32.611 32.600 0.018 0.000 1.302 4 S N 0.164 115.861 115.700 -0.007 0.000 2.554 4 S HA 0.181 4.651 4.470 0.001 0.000 0.290 4 S C 0.801 175.380 174.600 -0.034 0.000 1.309 4 S CA 1.194 59.385 58.200 -0.016 0.000 1.047 4 S CB 0.373 63.561 63.200 -0.020 0.000 0.828 4 S HN 1.594 nan 8.310 nan 0.000 0.509 5 D N 2.483 122.867 120.400 -0.027 0.000 2.144 5 D HA -0.108 4.532 4.640 0.001 0.000 0.199 5 D C 1.722 177.989 176.300 -0.055 0.000 0.984 5 D CA 1.737 55.712 54.000 -0.042 0.000 0.834 5 D CB -0.240 40.550 40.800 -0.018 0.000 0.955 5 D HN 0.640 nan 8.370 nan 0.000 0.465 6 L N -0.518 120.684 121.223 -0.036 0.000 2.093 6 L HA -0.112 4.229 4.340 0.001 0.000 0.208 6 L C 2.569 179.432 176.870 -0.011 0.000 1.085 6 L CA 0.494 55.319 54.840 -0.026 0.000 0.755 6 L CB -0.297 41.746 42.059 -0.027 0.000 0.904 6 L HN 0.033 nan 8.230 nan 0.000 0.435 7 V N -0.579 119.321 119.914 -0.023 0.000 2.358 7 V HA -0.259 3.861 4.120 0.001 0.000 0.246 7 V C 2.556 178.647 176.094 -0.005 0.000 1.047 7 V CA 2.263 64.569 62.300 0.010 0.000 1.035 7 V CB -0.549 31.271 31.823 -0.004 0.000 0.658 7 V HN 0.467 nan 8.190 nan 0.000 0.452 8 T N -0.418 114.055 114.554 -0.135 0.000 2.720 8 T HA -0.234 4.116 4.350 0.001 0.000 0.268 8 T C 1.938 176.478 174.700 -0.265 0.000 1.037 8 T CA 1.572 63.462 62.100 -0.350 0.000 1.144 8 T CB -0.211 68.304 68.868 -0.589 0.000 0.864 8 T HN 0.452 nan 8.240 nan 0.000 0.444 9 K N 0.119 120.434 120.400 -0.141 0.000 2.057 9 K HA -0.057 4.264 4.320 0.001 0.000 0.207 9 K C 1.998 178.572 176.600 -0.044 0.000 1.049 9 K CA 1.211 57.438 56.287 -0.101 0.000 0.931 9 K CB -0.364 32.097 32.500 -0.065 0.000 0.714 9 K HN 0.266 nan 8.250 nan 0.000 0.440 10 F N 2.662 122.539 119.950 -0.122 0.000 2.069 10 F HA -0.227 4.301 4.527 0.001 0.000 0.298 10 F C 1.921 177.662 175.800 -0.097 0.000 1.113 10 F CA 1.699 59.643 58.000 -0.094 0.000 1.214 10 F CB -0.198 38.758 39.000 -0.074 0.000 0.978 10 F HN 0.040 nan 8.300 nan 0.000 0.474 11 E N -0.345 119.775 120.200 -0.133 0.000 2.153 11 E HA -0.205 4.146 4.350 0.001 0.000 0.194 11 E C 2.304 178.764 176.600 -0.234 0.000 0.988 11 E CA 1.365 57.623 56.400 -0.238 0.000 0.811 11 E CB -0.301 29.343 29.700 -0.092 0.000 0.746 11 E HN 0.526 nan 8.360 nan 0.000 0.466 12 S N 0.801 116.390 115.700 -0.185 0.000 2.474 12 S HA -0.120 4.350 4.470 0.001 0.000 0.235 12 S C 1.891 176.384 174.600 -0.178 0.000 0.997 12 S CA 0.903 59.033 58.200 -0.117 0.000 0.949 12 S CB -0.189 62.957 63.200 -0.090 0.000 0.766 12 S HN 0.271 nan 8.310 nan 0.000 0.517 13 L N -1.429 119.638 121.223 -0.259 0.000 2.616 13 L HA 0.546 4.886 4.340 0.001 0.000 0.229 13 L C 1.688 178.372 176.870 -0.311 0.000 1.110 13 L CA 0.212 54.898 54.840 -0.255 0.000 0.884 13 L CB -0.824 41.124 42.059 -0.184 0.000 1.115 13 L HN 0.112 nan 8.230 nan 0.000 0.481 14 I N 0.298 120.637 120.570 -0.385 0.000 2.145 14 I HA -0.292 3.879 4.170 0.001 0.000 0.244 14 I C 2.113 178.065 176.117 -0.275 0.000 1.075 14 I CA 1.522 62.605 61.300 -0.362 0.000 1.332 14 I CB -0.222 37.559 38.000 -0.365 0.000 1.033 14 I HN 0.307 nan 8.210 nan 0.000 0.410 15 I N -0.106 120.266 120.570 -0.330 0.000 2.729 15 I HA -0.092 4.079 4.170 0.001 0.000 0.256 15 I C 2.781 178.622 176.117 -0.459 0.000 1.115 15 I CA 1.346 62.441 61.300 -0.342 0.000 1.446 15 I CB -1.374 36.445 38.000 -0.301 0.000 1.176 15 I HN 0.229 nan 8.210 nan 0.000 0.446 16 S N 1.014 116.257 115.700 -0.761 0.000 2.423 16 S HA -0.167 4.303 4.470 0.001 0.000 0.231 16 S C 1.257 175.742 174.600 -0.193 0.000 1.014 16 S CA 0.948 58.810 58.200 -0.563 0.000 0.965 16 S CB -0.143 62.706 63.200 -0.584 0.000 0.785 16 S HN 0.278 nan 8.310 nan 0.000 0.495 17 K N -1.298 119.000 120.400 -0.170 0.000 3.407 17 K HA -0.182 4.139 4.320 0.001 0.000 0.312 17 K C -0.670 175.960 176.600 0.051 0.000 1.302 17 K CA 1.296 57.544 56.287 -0.065 0.000 0.931 17 K CB -2.261 30.213 32.500 -0.043 0.000 1.257 17 K HN 0.747 nan 8.250 nan 0.000 0.454 18 Y N 0.634 120.870 120.300 -0.106 0.000 2.338 18 Y HA 0.469 5.020 4.550 0.001 0.000 0.333 18 Y C -2.803 173.074 175.900 -0.038 0.000 0.968 18 Y CA -3.009 55.061 58.100 -0.050 0.000 1.123 18 Y CB 1.459 39.905 38.460 -0.023 0.000 1.165 18 Y HN -0.176 nan 8.280 nan 0.000 0.452 19 P HA 0.299 nan 4.420 nan 0.000 0.280 19 P C -1.328 175.558 177.300 -0.689 0.000 1.244 19 P CA -0.040 62.814 63.100 -0.410 0.000 0.784 19 P CB 2.142 33.724 31.700 -0.196 0.000 0.913 20 V N 2.676 122.345 119.914 -0.409 0.000 2.623 20 V HA 0.181 4.302 4.120 0.001 0.000 0.304 20 V C 0.371 176.404 176.094 -0.102 0.000 1.054 20 V CA -0.570 61.561 62.300 -0.280 0.000 0.882 20 V CB 1.880 33.600 31.823 -0.171 0.000 1.002 20 V HN 0.513 nan 8.190 nan 0.000 0.424 21 S N 4.128 119.795 115.700 -0.055 0.000 2.573 21 S HA 0.411 4.881 4.470 0.001 0.000 0.277 21 S C -0.005 174.682 174.600 0.145 0.000 1.346 21 S CA -0.189 58.012 58.200 0.002 0.000 1.034 21 S CB 0.252 63.462 63.200 0.017 0.000 0.879 21 S HN 0.488 nan 8.310 nan 0.000 0.528 22 F N 1.647 121.601 119.950 0.006 0.000 2.545 22 F HA 0.068 4.595 4.527 0.001 0.000 0.348 22 F C 1.869 177.681 175.800 0.020 0.000 1.163 22 F CA -0.689 57.323 58.000 0.020 0.000 1.331 22 F CB 0.600 39.619 39.000 0.032 0.000 1.138 22 F HN 0.565 nan 8.300 nan 0.000 0.602 23 T N -0.189 114.465 114.554 0.167 0.000 2.788 23 T HA 0.230 4.580 4.350 0.001 0.000 0.287 23 T C 1.091 175.834 174.700 0.072 0.000 1.007 23 T CA -0.266 61.882 62.100 0.081 0.000 1.005 23 T CB 1.313 70.196 68.868 0.025 0.000 1.012 23 T HN 0.729 nan 8.240 nan 0.000 0.530 24 K N 0.136 120.566 120.400 0.049 0.000 2.063 24 K HA -0.018 4.302 4.320 0.001 0.000 0.208 24 K C 2.658 179.267 176.600 0.015 0.000 1.048 24 K CA 2.390 58.701 56.287 0.040 0.000 0.928 24 K CB -1.988 30.528 32.500 0.028 0.000 0.713 24 K HN 0.958 nan 8.250 nan 0.000 0.442 25 E N 1.138 121.332 120.200 -0.011 0.000 2.072 25 E HA -0.242 4.108 4.350 0.001 0.000 0.191 25 E C 2.206 178.758 176.600 -0.081 0.000 0.985 25 E CA 1.482 57.861 56.400 -0.035 0.000 0.801 25 E CB -0.617 29.061 29.700 -0.037 0.000 0.750 25 E HN 0.859 nan 8.360 nan 0.000 0.452 26 Q N 0.138 119.841 119.800 -0.161 0.000 2.084 26 Q HA -0.094 4.247 4.340 0.001 0.000 0.202 26 Q C 2.729 178.544 176.000 -0.309 0.000 0.978 26 Q CA 1.714 57.271 55.803 -0.411 0.000 0.844 26 Q CB -0.053 28.197 28.738 -0.812 0.000 0.898 26 Q HN 0.509 nan 8.270 nan 0.000 0.426 27 S N 0.862 116.559 115.700 -0.006 0.000 2.383 27 S HA -0.201 4.269 4.470 0.001 0.000 0.229 27 S C 2.049 176.714 174.600 0.108 0.000 1.030 27 S CA 1.095 59.425 58.200 0.216 0.000 1.002 27 S CB -0.302 63.026 63.200 0.213 0.000 0.829 27 S HN 0.505 nan 8.310 nan 0.000 0.467 28 A N 1.322 124.166 122.820 0.040 0.000 1.898 28 A HA -0.157 4.163 4.320 0.001 0.000 0.216 28 A C 2.128 179.719 177.584 0.012 0.000 1.181 28 A CA 1.338 53.386 52.037 0.019 0.000 0.620 28 A CB -0.607 18.392 19.000 -0.002 0.000 0.819 28 A HN 0.533 nan 8.150 nan 0.000 0.442 29 Q N -0.541 119.266 119.800 0.013 0.000 2.050 29 Q HA -0.138 4.202 4.340 0.001 0.000 0.202 29 Q C 2.464 178.579 176.000 0.193 0.000 0.980 29 Q CA 1.510 57.358 55.803 0.074 0.000 0.840 29 Q CB -0.435 28.346 28.738 0.072 0.000 0.898 29 Q HN 0.674 nan 8.270 nan 0.000 0.424 30 A N 1.184 124.110 122.820 0.177 0.000 1.908 30 A HA -0.197 4.123 4.320 0.001 0.000 0.218 30 A C 2.311 180.022 177.584 0.210 0.000 1.181 30 A CA 1.791 53.989 52.037 0.268 0.000 0.627 30 A CB -0.903 18.320 19.000 0.373 0.000 0.818 30 A HN 0.424 nan 8.150 nan 0.000 0.445 31 A N -0.988 121.910 122.820 0.130 0.000 1.902 31 A HA -0.227 4.093 4.320 0.001 0.000 0.217 31 A C 2.210 179.794 177.584 0.001 0.000 1.181 31 A CA 1.834 53.910 52.037 0.065 0.000 0.623 31 A CB -0.645 18.379 19.000 0.041 0.000 0.818 31 A HN 0.671 nan 8.150 nan 0.000 0.443 32 Q N -1.306 118.452 119.800 -0.070 0.000 2.045 32 Q HA -0.255 4.085 4.340 0.001 0.000 0.206 32 Q C 1.944 177.748 176.000 -0.328 0.000 0.991 32 Q CA 2.269 57.914 55.803 -0.264 0.000 0.851 32 Q CB -0.251 28.235 28.738 -0.419 0.000 0.911 32 Q HN 0.834 nan 8.270 nan 0.000 0.418 33 W N 0.445 121.720 121.300 -0.041 0.000 2.436 33 W HA -0.104 4.557 4.660 0.001 0.000 0.284 33 W C 2.247 178.748 176.519 -0.030 0.000 1.225 33 W CA 0.746 58.063 57.345 -0.046 0.000 1.271 33 W CB -0.048 29.413 29.460 0.002 0.000 1.114 33 W HN 0.373 nan 8.180 nan 0.000 0.559 34 E N 0.458 120.767 120.200 0.180 0.000 2.051 34 E HA -0.189 4.161 4.350 0.001 0.000 0.192 34 E C 2.095 178.709 176.600 0.023 0.000 0.991 34 E CA 2.285 58.737 56.400 0.087 0.000 0.799 34 E CB -0.536 29.203 29.700 0.065 0.000 0.748 34 E HN -0.040 nan 8.360 nan 0.000 0.449 35 S N -0.549 115.137 115.700 -0.023 0.000 2.359 35 S HA -0.170 4.300 4.470 0.001 0.000 0.224 35 S C 2.028 176.583 174.600 -0.075 0.000 1.035 35 S CA 1.259 59.426 58.200 -0.056 0.000 1.018 35 S CB -0.467 62.680 63.200 -0.088 0.000 0.876 35 S HN 0.191 nan 8.310 nan 0.000 0.448 36 V N 2.098 121.924 119.914 -0.146 0.000 2.282 36 V HA -0.216 3.904 4.120 0.001 0.000 0.249 36 V C 2.199 178.289 176.094 -0.008 0.000 1.057 36 V CA 1.744 63.939 62.300 -0.175 0.000 1.032 36 V CB -0.750 30.871 31.823 -0.336 0.000 0.645 36 V HN 0.407 nan 8.190 nan 0.000 0.447 37 L N -0.687 120.569 121.223 0.054 0.000 2.046 37 L HA -0.212 4.128 4.340 0.001 0.000 0.208 37 L C 2.553 179.443 176.870 0.034 0.000 1.077 37 L CA 1.793 56.675 54.840 0.070 0.000 0.747 37 L CB -0.579 41.528 42.059 0.080 0.000 0.896 37 L HN 0.257 nan 8.230 nan 0.000 0.432 38 K N -0.272 120.136 120.400 0.013 0.000 2.211 38 K HA -0.112 4.208 4.320 0.001 0.000 0.203 38 K C 2.123 178.729 176.600 0.010 0.000 1.050 38 K CA 1.544 57.834 56.287 0.006 0.000 0.945 38 K CB -0.116 32.382 32.500 -0.003 0.000 0.732 38 K HN 0.368 nan 8.250 nan 0.000 0.451 39 S N -0.608 115.098 115.700 0.011 0.000 2.558 39 S HA 0.095 4.565 4.470 0.001 0.000 0.217 39 S C 1.337 175.959 174.600 0.036 0.000 0.975 39 S CA 0.263 58.475 58.200 0.020 0.000 0.912 39 S CB 0.247 63.458 63.200 0.019 0.000 0.776 39 S HN 0.382 nan 8.310 nan 0.000 0.526 40 G N 2.400 111.225 108.800 0.042 0.000 2.198 40 G HA2 -0.296 3.665 3.960 0.001 0.000 0.260 40 G HA3 -0.296 3.665 3.960 0.001 0.000 0.260 40 G C 0.191 175.138 174.900 0.078 0.000 1.025 40 G CA 0.381 45.514 45.100 0.055 0.000 0.769 40 G HN 0.853 nan 8.290 nan 0.000 0.507 41 Q N -0.430 119.433 119.800 0.105 0.000 2.302 41 Q HA 0.469 4.810 4.340 0.001 0.000 0.332 41 Q C 1.621 177.789 176.000 0.281 0.000 0.913 41 Q CA -0.817 55.093 55.803 0.179 0.000 1.098 41 Q CB 0.158 29.028 28.738 0.220 0.000 1.236 41 Q HN 0.358 nan 8.270 nan 0.000 0.436 42 I N 0.707 121.400 120.570 0.205 0.000 2.286 42 I HA -0.270 3.900 4.170 0.001 0.000 0.248 42 I C 2.540 178.800 176.117 0.238 0.000 1.115 42 I CA 1.326 62.778 61.300 0.253 0.000 1.392 42 I CB -0.806 37.308 38.000 0.190 0.000 1.065 42 I HN 0.543 nan 8.210 nan 0.000 0.418 43 Q N 1.580 121.473 119.800 0.155 0.000 2.030 43 Q HA -0.176 4.165 4.340 0.001 0.000 0.204 43 Q C -0.657 175.408 176.000 0.108 0.000 0.986 43 Q CA 2.150 58.017 55.803 0.108 0.000 0.843 43 Q CB -1.184 27.596 28.738 0.070 0.000 0.904 43 Q HN 0.321 nan 8.270 nan 0.000 0.420 44 P HA -0.079 nan 4.420 nan 0.000 0.230 44 P C -0.045 177.188 177.300 -0.112 0.000 1.158 44 P CA 1.187 64.275 63.100 -0.021 0.000 0.769 44 P CB -0.328 31.320 31.700 -0.088 0.000 0.807 45 H N -1.310 117.827 119.070 0.110 0.000 2.526 45 H HA 0.230 4.786 4.556 0.001 0.000 0.274 45 H C 1.882 177.351 175.328 0.235 0.000 0.999 45 H CA -0.013 56.127 56.048 0.154 0.000 1.157 45 H CB -0.469 29.392 29.762 0.166 0.000 1.407 45 H HN 0.024 nan 8.280 nan 0.000 0.568 46 L N 0.010 121.390 121.223 0.261 0.000 2.093 46 L HA -0.166 4.174 4.340 0.001 0.000 0.208 46 L C 1.598 178.641 176.870 0.289 0.000 1.085 46 L CA 1.096 56.080 54.840 0.240 0.000 0.755 46 L CB -0.074 42.072 42.059 0.145 0.000 0.904 46 L HN 0.321 nan 8.230 nan 0.000 0.435 47 D N -0.421 120.131 120.400 0.253 0.000 2.144 47 D HA -0.229 4.412 4.640 0.001 0.000 0.200 47 D C 2.109 178.517 176.300 0.179 0.000 0.978 47 D CA 1.034 55.157 54.000 0.204 0.000 0.833 47 D CB -0.092 40.777 40.800 0.115 0.000 0.961 47 D HN 0.406 nan 8.370 nan 0.000 0.470 48 Q N 0.169 120.087 119.800 0.196 0.000 2.119 48 Q HA -0.134 4.206 4.340 0.001 0.000 0.201 48 Q C 2.204 178.378 176.000 0.291 0.000 0.972 48 Q CA 0.602 56.533 55.803 0.215 0.000 0.847 48 Q CB -0.088 28.779 28.738 0.214 0.000 0.903 48 Q HN 0.166 nan 8.270 nan 0.000 0.433 49 L N 1.558 122.995 121.223 0.358 0.000 2.046 49 L HA -0.171 4.170 4.340 0.001 0.000 0.208 49 L C 1.906 178.795 176.870 0.033 0.000 1.077 49 L CA 2.248 57.180 54.840 0.153 0.000 0.747 49 L CB -0.817 41.240 42.059 -0.004 0.000 0.896 49 L HN 0.273 nan 8.230 nan 0.000 0.432 50 N N -0.906 117.877 118.700 0.138 0.000 2.188 50 N HA -0.200 4.541 4.740 0.001 0.000 0.184 50 N C 1.908 177.510 175.510 0.154 0.000 1.018 50 N CA 1.409 54.567 53.050 0.181 0.000 0.858 50 N CB -0.255 38.393 38.487 0.268 0.000 0.989 50 N HN 0.492 nan 8.380 nan 0.000 0.426 51 L N -0.329 120.961 121.223 0.111 0.000 2.027 51 L HA -0.101 4.240 4.340 0.001 0.000 0.206 51 L C 1.832 178.696 176.870 -0.010 0.000 1.074 51 L CA 0.866 55.734 54.840 0.046 0.000 0.745 51 L CB -0.323 41.767 42.059 0.053 0.000 0.898 51 L HN 0.053 nan 8.230 nan 0.000 0.433 52 V N 0.623 120.551 119.914 0.023 0.000 2.282 52 V HA -0.358 3.763 4.120 0.001 0.000 0.249 52 V C 2.394 178.422 176.094 -0.109 0.000 1.057 52 V CA 2.061 64.351 62.300 -0.016 0.000 1.032 52 V CB -0.490 31.362 31.823 0.048 0.000 0.645 52 V HN 0.427 nan 8.190 nan 0.000 0.447 53 L N -0.674 120.465 121.223 -0.140 0.000 2.395 53 L HA -0.057 4.283 4.340 0.001 0.000 0.218 53 L C 2.607 179.386 176.870 -0.152 0.000 1.130 53 L CA 0.868 55.606 54.840 -0.170 0.000 0.826 53 L CB -0.562 41.379 42.059 -0.197 0.000 0.941 53 L HN 0.271 nan 8.230 nan 0.000 0.451 54 R N 0.512 120.855 120.500 -0.261 0.000 2.091 54 R HA -0.177 4.163 4.340 0.001 0.000 0.238 54 R C 0.941 177.044 176.300 -0.328 0.000 1.136 54 R CA 1.911 57.640 56.100 -0.618 0.000 0.959 54 R CB 0.073 29.966 30.300 -0.678 0.000 0.856 54 R HN 0.337 nan 8.270 nan 0.000 0.437 55 D N -0.678 119.595 120.400 -0.213 0.000 2.398 55 D HA 0.126 4.766 4.640 0.001 0.000 0.210 55 D C -0.431 175.786 176.300 -0.139 0.000 1.094 55 D CA 0.201 54.109 54.000 -0.154 0.000 0.839 55 D CB 0.394 41.125 40.800 -0.116 0.000 0.963 55 D HN 0.163 nan 8.370 nan 0.000 0.506 56 N N -0.127 118.478 118.700 -0.158 0.000 2.249 56 N HA 0.135 4.876 4.740 0.001 0.000 0.296 56 N C 0.576 175.943 175.510 -0.239 0.000 1.051 56 N CA -0.173 52.778 53.050 -0.165 0.000 0.815 56 N CB 2.480 40.890 38.487 -0.127 0.000 1.487 56 N HN -0.287 nan 8.380 nan 0.000 0.475 57 T N 0.931 115.294 114.554 -0.318 0.000 2.708 57 T HA 0.007 4.357 4.350 0.001 0.000 0.266 57 T C 0.371 174.584 174.700 -0.811 0.000 1.037 57 T CA 1.565 63.305 62.100 -0.600 0.000 1.146 57 T CB -0.085 68.333 68.868 -0.751 0.000 0.865 57 T HN 0.399 nan 8.240 nan 0.000 0.435 58 F N -1.226 118.657 119.950 -0.111 0.000 2.575 58 F HA 0.501 5.028 4.527 0.001 0.000 0.330 58 F C 1.229 176.940 175.800 -0.150 0.000 1.056 58 F CA -1.185 56.777 58.000 -0.063 0.000 0.964 58 F CB 1.183 40.171 39.000 -0.019 0.000 1.258 58 F HN -0.199 nan 8.300 nan 0.000 0.484 59 I N 0.645 121.218 120.570 0.004 0.000 2.226 59 I HA -0.172 3.998 4.170 0.001 0.000 0.245 59 I C 1.265 177.343 176.117 -0.064 0.000 1.100 59 I CA 1.127 62.299 61.300 -0.212 0.000 1.374 59 I CB -0.255 37.482 38.000 -0.437 0.000 1.057 59 I HN 0.317 nan 8.210 nan 0.000 0.413 60 V N 0.524 120.440 119.914 0.003 0.000 3.415 60 V HA 0.111 4.231 4.120 0.001 0.000 0.325 60 V C 0.729 176.770 176.094 -0.089 0.000 1.313 60 V CA 0.096 62.367 62.300 -0.049 0.000 1.228 60 V CB -0.833 30.924 31.823 -0.111 0.000 1.131 60 V HN 0.499 nan 8.190 nan 0.000 0.433 61 S N 1.078 116.762 115.700 -0.026 0.000 3.706 61 S HA -0.158 4.312 4.470 0.001 0.000 0.363 61 S C 0.628 175.222 174.600 -0.009 0.000 0.999 61 S CA 0.960 59.141 58.200 -0.032 0.000 1.143 61 S CB -1.583 61.581 63.200 -0.060 0.000 0.902 61 S HN 0.965 nan 8.310 nan 0.000 0.476 62 T N -1.654 112.944 114.554 0.072 0.000 2.948 62 T HA 0.751 5.101 4.350 0.001 0.000 0.285 62 T C 1.152 175.924 174.700 0.121 0.000 1.019 62 T CA -1.151 61.012 62.100 0.106 0.000 1.013 62 T CB 1.123 70.083 68.868 0.154 0.000 1.117 62 T HN 0.104 nan 8.240 nan 0.000 0.533 63 L N -0.653 120.569 121.223 -0.002 0.000 2.509 63 L HA 0.277 4.618 4.340 0.001 0.000 0.222 63 L C -0.371 176.160 176.870 -0.566 0.000 1.123 63 L CA 0.329 54.992 54.840 -0.296 0.000 0.856 63 L CB -0.243 41.521 42.059 -0.492 0.000 0.985 63 L HN 0.598 nan 8.230 nan 0.000 0.456 64 Y N -1.619 118.720 120.300 0.065 0.000 2.581 64 Y HA 0.449 5.000 4.550 0.001 0.000 0.345 64 Y C -2.364 173.115 175.900 -0.701 0.000 1.036 64 Y CA -3.037 54.914 58.100 -0.248 0.000 1.042 64 Y CB 0.925 39.314 38.460 -0.117 0.000 1.289 64 Y HN -0.273 nan 8.280 nan 0.000 0.471 65 P HA 0.135 nan 4.420 nan 0.000 0.272 65 P C -0.338 176.811 177.300 -0.252 0.000 1.223 65 P CA -0.127 62.484 63.100 -0.815 0.000 0.784 65 P CB 0.834 32.174 31.700 -0.599 0.000 0.923 66 T N -3.168 111.332 114.554 -0.091 0.000 2.883 66 T HA 0.332 4.683 4.350 0.001 0.000 0.284 66 T C 1.327 176.044 174.700 0.030 0.000 1.041 66 T CA -0.081 62.034 62.100 0.025 0.000 1.007 66 T CB 0.671 69.651 68.868 0.187 0.000 1.220 66 T HN 0.303 nan 8.240 nan 0.000 0.552 67 S N -0.190 115.541 115.700 0.051 0.000 2.419 67 S HA -0.116 4.354 4.470 0.001 0.000 0.233 67 S C 1.837 176.525 174.600 0.146 0.000 1.016 67 S CA 1.518 59.722 58.200 0.007 0.000 0.974 67 S CB -1.540 61.707 63.200 0.078 0.000 0.786 67 S HN 0.782 nan 8.310 nan 0.000 0.492 68 T N 2.639 117.344 114.554 0.252 0.000 2.699 68 T HA -0.146 4.205 4.350 0.001 0.000 0.268 68 T C 1.447 176.279 174.700 0.220 0.000 1.036 68 T CA 1.763 64.027 62.100 0.272 0.000 1.147 68 T CB -0.629 68.377 68.868 0.231 0.000 0.862 68 T HN 0.541 nan 8.240 nan 0.000 0.446 69 D N 0.568 121.095 120.400 0.211 0.000 2.117 69 D HA -0.059 4.581 4.640 0.001 0.000 0.198 69 D C 2.272 178.766 176.300 0.323 0.000 0.982 69 D CA 0.935 55.163 54.000 0.380 0.000 0.828 69 D CB -0.096 40.911 40.800 0.345 0.000 0.967 69 D HN 0.235 nan 8.370 nan 0.000 0.464 70 V N 0.891 120.867 119.914 0.103 0.000 2.358 70 V HA -0.221 3.899 4.120 0.001 0.000 0.246 70 V C 2.013 178.171 176.094 0.106 0.000 1.047 70 V CA 1.666 63.987 62.300 0.035 0.000 1.035 70 V CB -0.680 31.053 31.823 -0.150 0.000 0.658 70 V HN 0.215 nan 8.190 nan 0.000 0.452 71 H N -0.749 118.433 119.070 0.185 0.000 2.326 71 H HA -0.096 4.460 4.556 0.001 0.000 0.301 71 H C 2.256 177.686 175.328 0.170 0.000 1.081 71 H CA 1.638 57.779 56.048 0.155 0.000 1.334 71 H CB -0.122 29.721 29.762 0.134 0.000 1.385 71 H HN 0.214 nan 8.280 nan 0.000 0.504 72 V N 0.726 120.839 119.914 0.332 0.000 2.343 72 V HA -0.256 3.865 4.120 0.001 0.000 0.247 72 V C 2.079 178.396 176.094 0.372 0.000 1.051 72 V CA 1.737 64.199 62.300 0.269 0.000 1.036 72 V CB -0.634 31.233 31.823 0.074 0.000 0.654 72 V HN 0.355 nan 8.190 nan 0.000 0.451 73 F N 1.369 121.524 119.950 0.340 0.000 2.126 73 F HA -0.215 4.313 4.527 0.000 0.000 0.299 73 F C 2.414 178.245 175.800 0.051 0.000 1.096 73 F CA 2.291 60.358 58.000 0.113 0.000 1.255 73 F CB -0.297 38.538 39.000 -0.275 0.000 0.997 73 F HN 0.224 nan 8.300 nan 0.000 0.479 74 E N -0.317 119.837 120.200 -0.077 0.000 2.110 74 E HA -0.170 4.181 4.350 0.001 0.000 0.193 74 E C 2.064 178.586 176.600 -0.129 0.000 0.988 74 E CA 1.653 57.958 56.400 -0.158 0.000 0.804 74 E CB -0.064 29.654 29.700 0.031 0.000 0.745 74 E HN 0.368 nan 8.360 nan 0.000 0.458 75 V N 0.389 120.292 119.914 -0.019 0.000 2.500 75 V HA -0.048 4.072 4.120 0.001 0.000 0.243 75 V C 2.276 178.358 176.094 -0.020 0.000 1.039 75 V CA 1.331 63.632 62.300 0.002 0.000 1.053 75 V CB -0.305 31.559 31.823 0.068 0.000 0.695 75 V HN 0.351 nan 8.190 nan 0.000 0.463 76 A N -0.091 122.736 122.820 0.012 0.000 1.930 76 A HA -0.110 4.210 4.320 0.001 0.000 0.217 76 A C 2.252 179.803 177.584 -0.054 0.000 1.175 76 A CA 1.551 53.612 52.037 0.040 0.000 0.627 76 A CB -0.502 18.624 19.000 0.211 0.000 0.815 76 A HN 0.438 nan 8.150 nan 0.000 0.443 77 L N -0.093 120.987 121.223 -0.237 0.000 1.971 77 L HA -0.154 4.186 4.340 0.001 0.000 0.215 77 L C -0.553 176.229 176.870 -0.146 0.000 1.072 77 L CA 2.412 57.083 54.840 -0.282 0.000 0.758 77 L CB -1.175 40.519 42.059 -0.609 0.000 0.889 77 L HN 0.251 nan 8.230 nan 0.000 0.433 78 P HA -0.154 nan 4.420 nan 0.000 0.217 78 P C 1.997 179.266 177.300 -0.051 0.000 1.150 78 P CA 1.248 64.301 63.100 -0.078 0.000 0.832 78 P CB 0.035 31.693 31.700 -0.069 0.000 0.787 79 L N -1.127 120.066 121.223 -0.049 0.000 2.012 79 L HA -0.165 4.176 4.340 0.001 0.000 0.210 79 L C 2.267 179.099 176.870 -0.064 0.000 1.073 79 L CA 1.373 56.188 54.840 -0.042 0.000 0.748 79 L CB -0.786 41.254 42.059 -0.032 0.000 0.891 79 L HN -0.036 nan 8.230 nan 0.000 0.431 80 I N -0.246 120.277 120.570 -0.078 0.000 2.353 80 I HA -0.207 3.964 4.170 0.001 0.000 0.248 80 I C 2.463 178.566 176.117 -0.025 0.000 1.119 80 I CA 1.245 62.488 61.300 -0.095 0.000 1.417 80 I CB -0.878 37.079 38.000 -0.072 0.000 1.078 80 I HN 0.267 nan 8.210 nan 0.000 0.421 81 K N 0.509 120.900 120.400 -0.015 0.000 2.032 81 K HA -0.248 4.072 4.320 0.001 0.000 0.209 81 K C 1.903 178.508 176.600 0.008 0.000 1.048 81 K CA 1.819 58.110 56.287 0.007 0.000 0.927 81 K CB -0.258 32.237 32.500 -0.007 0.000 0.712 81 K HN 0.358 nan 8.250 nan 0.000 0.441 82 D N 0.690 121.087 120.400 -0.006 0.000 2.117 82 D HA -0.156 4.485 4.640 0.001 0.000 0.197 82 D C 1.914 178.217 176.300 0.005 0.000 0.987 82 D CA 0.879 54.879 54.000 -0.001 0.000 0.829 82 D CB 0.232 41.029 40.800 -0.005 0.000 0.961 82 D HN -0.042 nan 8.370 nan 0.000 0.460 83 L N 0.788 122.009 121.223 -0.002 0.000 2.012 83 L HA -0.181 4.160 4.340 0.001 0.000 0.210 83 L C 2.778 179.669 176.870 0.035 0.000 1.073 83 L CA 0.952 55.801 54.840 0.014 0.000 0.748 83 L CB -1.209 40.840 42.059 -0.018 0.000 0.891 83 L HN -0.006 nan 8.230 nan 0.000 0.431 84 V N -0.336 119.605 119.914 0.045 0.000 2.295 84 V HA -0.308 3.813 4.120 0.001 0.000 0.246 84 V C 2.694 178.804 176.094 0.026 0.000 1.049 84 V CA 1.710 64.042 62.300 0.054 0.000 1.024 84 V CB -1.184 30.712 31.823 0.122 0.000 0.648 84 V HN 0.514 nan 8.190 nan 0.000 0.447 85 A N -0.811 122.025 122.820 0.027 0.000 1.972 85 A HA -0.181 4.139 4.320 0.001 0.000 0.219 85 A C 2.290 179.880 177.584 0.009 0.000 1.169 85 A CA 2.241 54.289 52.037 0.018 0.000 0.635 85 A CB -0.432 18.578 19.000 0.016 0.000 0.810 85 A HN 0.518 nan 8.150 nan 0.000 0.446 86 S N -0.555 115.151 115.700 0.010 0.000 2.556 86 S HA 0.164 4.634 4.470 0.001 0.000 0.216 86 S C 0.832 175.435 174.600 0.006 0.000 0.970 86 S CA 0.184 58.389 58.200 0.008 0.000 0.912 86 S CB -0.144 63.063 63.200 0.012 0.000 0.790 86 S HN 0.522 nan 8.310 nan 0.000 0.504 87 S N 1.907 117.608 115.700 0.001 0.000 2.552 87 S HA 0.054 4.525 4.470 0.001 0.000 0.289 87 S C 1.201 175.790 174.600 -0.018 0.000 1.304 87 S CA -0.195 58.000 58.200 -0.009 0.000 1.063 87 S CB 0.360 63.538 63.200 -0.037 0.000 0.848 87 S HN 0.116 nan 8.310 nan 0.000 0.499 88 K N 2.545 122.937 120.400 -0.014 0.000 2.366 88 K HA 0.113 4.434 4.320 0.001 0.000 0.198 88 K C 0.009 176.590 176.600 -0.033 0.000 1.044 88 K CA 0.622 56.898 56.287 -0.018 0.000 0.973 88 K CB -0.390 32.103 32.500 -0.011 0.000 0.767 88 K HN 0.735 nan 8.250 nan 0.000 0.475 89 D N -0.775 119.595 120.400 -0.050 0.000 2.354 89 D HA 0.104 4.744 4.640 0.001 0.000 0.230 89 D C 0.592 176.813 176.300 -0.133 0.000 1.361 89 D CA -0.184 53.772 54.000 -0.073 0.000 0.992 89 D CB 1.174 41.941 40.800 -0.056 0.000 1.409 89 D HN -0.330 nan 8.370 nan 0.000 0.573 90 V N 4.183 123.981 119.914 -0.195 0.000 2.343 90 V HA -0.202 3.919 4.120 0.001 0.000 0.247 90 V C 2.463 178.200 176.094 -0.596 0.000 1.051 90 V CA 1.829 63.887 62.300 -0.402 0.000 1.036 90 V CB -0.426 31.141 31.823 -0.425 0.000 0.654 90 V HN 0.608 nan 8.190 nan 0.000 0.451 91 K N 0.305 120.495 120.400 -0.350 0.000 2.044 91 K HA -0.228 4.092 4.320 0.001 0.000 0.210 91 K C 2.308 178.841 176.600 -0.111 0.000 1.049 91 K CA 2.115 58.288 56.287 -0.191 0.000 0.927 91 K CB -0.274 32.191 32.500 -0.058 0.000 0.713 91 K HN 0.455 nan 8.250 nan 0.000 0.443 92 S N 0.076 115.715 115.700 -0.103 0.000 2.382 92 S HA -0.118 4.353 4.470 0.001 0.000 0.228 92 S C 1.856 176.425 174.600 -0.053 0.000 1.027 92 S CA 1.768 59.931 58.200 -0.062 0.000 0.991 92 S CB -0.384 62.783 63.200 -0.055 0.000 0.823 92 S HN 0.478 nan 8.310 nan 0.000 0.469 93 T N 1.376 115.892 114.554 -0.064 0.000 2.674 93 T HA -0.091 4.260 4.350 0.001 0.000 0.265 93 T C 1.512 176.324 174.700 0.187 0.000 1.039 93 T CA 1.312 63.444 62.100 0.054 0.000 1.150 93 T CB -0.483 68.408 68.868 0.038 0.000 0.864 93 T HN 0.349 nan 8.240 nan 0.000 0.427 94 Y N 2.098 122.444 120.300 0.076 0.000 2.165 94 Y HA -0.154 4.396 4.550 0.001 0.000 0.286 94 Y C 3.123 179.025 175.900 0.003 0.000 1.155 94 Y CA 1.065 59.202 58.100 0.062 0.000 1.164 94 Y CB -1.780 36.701 38.460 0.036 0.000 0.978 94 Y HN 0.402 nan 8.280 nan 0.000 0.513 95 T N -4.252 110.381 114.554 0.132 0.000 2.995 95 T HA -0.102 4.248 4.350 0.001 0.000 0.269 95 T C 1.744 176.395 174.700 -0.082 0.000 1.091 95 T CA 1.633 63.743 62.100 0.016 0.000 1.128 95 T CB -0.675 68.197 68.868 0.006 0.000 0.891 95 T HN 0.242 nan 8.240 nan 0.000 0.492 96 T N 0.431 114.895 114.554 -0.150 0.000 2.985 96 T HA 0.121 4.471 4.350 0.001 0.000 0.266 96 T C 0.092 174.448 174.700 -0.573 0.000 1.076 96 T CA 0.637 62.496 62.100 -0.403 0.000 1.135 96 T CB -0.265 68.256 68.868 -0.578 0.000 0.890 96 T HN 0.640 nan 8.240 nan 0.000 0.480 97 Y N 0.144 120.454 120.300 0.016 0.000 2.634 97 Y HA 0.451 5.002 4.550 0.000 0.000 0.292 97 Y C 1.570 177.436 175.900 -0.057 0.000 0.996 97 Y CA -0.862 57.247 58.100 0.015 0.000 1.165 97 Y CB 0.198 38.704 38.460 0.076 0.000 1.194 97 Y HN -0.106 nan 8.280 nan 0.000 0.585 98 R N -0.197 120.208 120.500 -0.158 0.000 2.091 98 R HA -0.149 4.191 4.340 0.001 0.000 0.238 98 R C 1.547 177.695 176.300 -0.252 0.000 1.136 98 R CA 1.780 57.710 56.100 -0.283 0.000 0.959 98 R CB -0.021 29.960 30.300 -0.532 0.000 0.856 98 R HN 0.477 nan 8.270 nan 0.000 0.437 99 H N -0.624 118.508 119.070 0.103 0.000 2.415 99 H HA 0.021 4.577 4.556 0.001 0.000 0.297 99 H C 2.185 177.589 175.328 0.125 0.000 1.048 99 H CA 1.164 57.256 56.048 0.074 0.000 1.365 99 H CB -0.123 29.653 29.762 0.023 0.000 1.421 99 H HN 0.219 nan 8.280 nan 0.000 0.533 100 I N 0.955 121.663 120.570 0.230 0.000 2.286 100 I HA -0.245 3.925 4.170 0.001 0.000 0.248 100 I C 2.371 178.697 176.117 0.350 0.000 1.115 100 I CA 0.944 62.420 61.300 0.294 0.000 1.392 100 I CB -0.246 37.906 38.000 0.253 0.000 1.065 100 I HN 0.102 nan 8.210 nan 0.000 0.418 101 L N 0.236 121.593 121.223 0.223 0.000 2.056 101 L HA -0.206 4.135 4.340 0.001 0.000 0.207 101 L C 2.802 179.759 176.870 0.146 0.000 1.078 101 L CA 1.204 56.137 54.840 0.156 0.000 0.749 101 L CB -0.618 41.481 42.059 0.067 0.000 0.901 101 L HN 0.256 nan 8.230 nan 0.000 0.433 102 R N -0.235 120.355 120.500 0.150 0.000 2.096 102 R HA -0.270 4.070 4.340 0.001 0.000 0.240 102 R C 2.283 178.714 176.300 0.219 0.000 1.139 102 R CA 2.425 58.613 56.100 0.147 0.000 0.952 102 R CB -0.531 29.852 30.300 0.139 0.000 0.854 102 R HN 0.447 nan 8.270 nan 0.000 0.436 103 W N 0.978 122.309 121.300 0.051 0.000 2.409 103 W HA -0.033 4.628 4.660 0.000 0.000 0.299 103 W C 1.708 178.291 176.519 0.107 0.000 1.203 103 W CA 1.029 58.407 57.345 0.056 0.000 1.298 103 W CB -0.211 29.262 29.460 0.022 0.000 1.127 103 W HN 0.028 nan 8.180 nan 0.000 0.528 104 I N 0.778 121.447 120.570 0.165 0.000 2.208 104 I HA -0.326 3.844 4.170 0.001 0.000 0.245 104 I C 2.273 178.364 176.117 -0.044 0.000 1.097 104 I CA 2.083 63.396 61.300 0.022 0.000 1.363 104 I CB -0.704 37.434 38.000 0.230 0.000 1.051 104 I HN -0.015 nan 8.210 nan 0.000 0.413 105 D N 0.218 120.633 120.400 0.026 0.000 2.123 105 D HA -0.277 4.363 4.640 0.001 0.000 0.196 105 D C 2.071 178.337 176.300 -0.056 0.000 0.992 105 D CA 1.532 55.529 54.000 -0.005 0.000 0.833 105 D CB -0.216 40.597 40.800 0.022 0.000 0.954 105 D HN 0.383 nan 8.370 nan 0.000 0.455 106 Y N 0.165 120.381 120.300 -0.141 0.000 2.089 106 Y HA -0.207 4.343 4.550 0.001 0.000 0.282 106 Y C 2.304 178.025 175.900 -0.298 0.000 1.139 106 Y CA 1.838 59.846 58.100 -0.154 0.000 1.123 106 Y CB -0.187 38.229 38.460 -0.073 0.000 0.980 106 Y HN -0.073 nan 8.280 nan 0.000 0.493 107 M N 0.600 119.992 119.600 -0.346 0.000 2.159 107 M HA -0.229 4.252 4.480 0.001 0.000 0.263 107 M C 2.186 178.021 176.300 -0.774 0.000 1.063 107 M CA 1.996 56.827 55.300 -0.781 0.000 1.110 107 M CB -1.393 30.194 32.600 -1.689 0.000 1.374 107 M HN 0.608 nan 8.290 nan 0.000 0.411 108 Q N -0.565 118.913 119.800 -0.536 0.000 2.230 108 Q HA -0.117 4.223 4.340 0.001 0.000 0.202 108 Q C 1.339 177.232 176.000 -0.179 0.000 0.963 108 Q CA 1.323 57.007 55.803 -0.199 0.000 0.866 108 Q CB -0.310 28.464 28.738 0.061 0.000 0.931 108 Q HN 0.364 nan 8.270 nan 0.000 0.452 109 N N 1.037 119.596 118.700 -0.236 0.000 2.173 109 N HA -0.074 4.666 4.740 0.001 0.000 0.184 109 N C 1.603 176.952 175.510 -0.267 0.000 1.025 109 N CA 0.851 53.766 53.050 -0.224 0.000 0.852 109 N CB -0.294 38.051 38.487 -0.237 0.000 0.998 109 N HN 0.189 nan 8.380 nan 0.000 0.427 110 L N 0.771 121.762 121.223 -0.387 0.000 1.990 110 L HA -0.062 4.279 4.340 0.001 0.000 0.213 110 L C 1.392 178.132 176.870 -0.217 0.000 1.072 110 L CA 1.698 56.335 54.840 -0.338 0.000 0.755 110 L CB -0.446 41.392 42.059 -0.367 0.000 0.889 110 L HN 0.170 nan 8.230 nan 0.000 0.432 111 L N -0.596 120.499 121.223 -0.215 0.000 2.611 111 L HA 0.101 4.441 4.340 0.001 0.000 0.229 111 L C 0.301 177.123 176.870 -0.079 0.000 1.137 111 L CA -0.012 54.750 54.840 -0.130 0.000 0.901 111 L CB -0.500 41.490 42.059 -0.115 0.000 1.098 111 L HN 0.320 nan 8.230 nan 0.000 0.456 112 E N 0.104 120.249 120.200 -0.091 0.000 2.230 112 E HA -0.175 4.175 4.350 0.001 0.000 0.206 112 E C -0.260 176.325 176.600 -0.025 0.000 1.309 112 E CA -0.156 56.209 56.400 -0.058 0.000 0.697 112 E CB -1.311 28.358 29.700 -0.051 0.000 1.146 112 E HN 0.136 nan 8.360 nan 0.000 0.363 113 V N 1.894 121.804 119.914 -0.007 0.000 2.655 113 V HA 0.003 4.123 4.120 0.001 0.000 0.300 113 V C 1.202 177.303 176.094 0.011 0.000 1.044 113 V CA 0.626 62.945 62.300 0.032 0.000 1.095 113 V CB 1.427 33.310 31.823 0.099 0.000 0.952 113 V HN 0.538 nan 8.190 nan 0.000 0.485 114 S N 3.973 119.679 115.700 0.009 0.000 2.559 114 S HA -0.003 4.467 4.470 0.001 0.000 0.282 114 S C 1.283 175.884 174.600 0.003 0.000 1.336 114 S CA 0.194 58.396 58.200 0.002 0.000 1.037 114 S CB 0.705 63.905 63.200 0.001 0.000 0.853 114 S HN 0.751 nan 8.310 nan 0.000 0.523 115 S N 2.220 117.920 115.700 -0.001 0.000 2.419 115 S HA -0.085 4.385 4.470 0.001 0.000 0.233 115 S C 1.894 176.496 174.600 0.003 0.000 1.016 115 S CA 1.434 59.635 58.200 0.000 0.000 0.974 115 S CB -0.770 62.429 63.200 -0.002 0.000 0.786 115 S HN 0.875 nan 8.310 nan 0.000 0.492 116 T N 1.927 116.482 114.554 0.002 0.000 2.867 116 T HA -0.065 4.285 4.350 0.001 0.000 0.268 116 T C 1.200 175.901 174.700 0.001 0.000 1.057 116 T CA 1.247 63.349 62.100 0.002 0.000 1.136 116 T CB -0.273 68.595 68.868 0.000 0.000 0.874 116 T HN 0.316 nan 8.240 nan 0.000 0.466 117 D N 0.390 120.790 120.400 0.001 0.000 2.301 117 D HA 0.119 4.760 4.640 0.001 0.000 0.206 117 D C 0.864 177.165 176.300 0.002 0.000 0.979 117 D CA 0.365 54.362 54.000 -0.005 0.000 0.874 117 D CB 0.056 40.852 40.800 -0.007 0.000 0.968 117 D HN 0.332 nan 8.370 nan 0.000 0.510 118 K N 0.746 121.156 120.400 0.017 0.000 2.494 118 K HA 0.005 4.325 4.320 0.001 0.000 0.273 118 K C 0.092 176.707 176.600 0.024 0.000 0.970 118 K CA -0.290 56.015 56.287 0.030 0.000 0.963 118 K CB 0.710 33.223 32.500 0.021 0.000 0.913 118 K HN -0.018 nan 8.250 nan 0.000 0.502 119 L N 2.295 123.539 121.223 0.036 0.000 2.305 119 L HA 0.070 4.410 4.340 0.001 0.000 0.281 119 L C -0.133 176.753 176.870 0.027 0.000 1.085 119 L CA 0.371 55.233 54.840 0.036 0.000 0.813 119 L CB 0.842 42.931 42.059 0.049 0.000 1.157 119 L HN 0.479 nan 8.230 nan 0.000 0.436 120 E N 4.777 124.994 120.200 0.029 0.000 1.881 120 E HA 0.078 4.428 4.350 0.001 0.000 0.264 120 E C -0.430 176.162 176.600 -0.015 0.000 1.243 120 E CA -0.113 56.297 56.400 0.017 0.000 0.965 120 E CB 0.053 29.775 29.700 0.037 0.000 1.055 120 E HN 0.451 nan 8.360 nan 0.000 0.412 121 I N 2.802 123.345 120.570 -0.045 0.000 2.634 121 I HA -0.013 4.157 4.170 0.001 0.000 0.284 121 I C 1.311 177.345 176.117 -0.137 0.000 1.124 121 I CA 0.670 61.900 61.300 -0.118 0.000 1.417 121 I CB 0.597 38.549 38.000 -0.080 0.000 1.396 121 I HN 0.480 nan 8.210 nan 0.000 0.571 122 N N 0.000 118.546 118.700 -0.257 0.000 1.763 122 N HA 0.000 4.740 4.740 0.001 0.000 0.220 122 N CA 0.000 52.947 53.050 -0.171 0.000 0.885 122 N CB 0.000 38.338 38.487 -0.248 0.000 1.341 122 N HN 0.000 nan 8.380 nan 0.000 0.667