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 2hgq_1_S DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRAD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 N N 1.119 119.824 118.700 0.008 0.000 1.302 2 N HA -0.251 4.489 4.740 -0.000 0.000 0.094 2 N C 0.676 176.191 175.510 0.008 0.000 0.767 2 N CA 2.344 55.398 53.050 0.007 0.000 0.827 2 N CB -0.261 38.229 38.487 0.005 0.000 0.888 2 N HN 0.684 nan 8.380 nan 0.000 0.726 3 R N 0.062 120.565 120.500 0.006 0.000 2.358 3 R HA -0.248 4.092 4.340 -0.000 0.000 0.215 3 R C 2.098 178.404 176.300 0.010 0.000 1.059 3 R CA 2.657 58.761 56.100 0.006 0.000 0.817 3 R CB -1.467 28.835 30.300 0.002 0.000 0.823 3 R HN 0.783 nan 8.270 nan 0.000 0.424 4 G N 0.363 109.169 108.800 0.010 0.000 2.843 4 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.232 4 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.232 4 G C 1.383 176.294 174.900 0.019 0.000 1.186 4 G CA 2.103 47.212 45.100 0.015 0.000 0.766 4 G HN 0.639 nan 8.290 nan 0.000 0.647 5 A N 1.204 124.034 122.820 0.017 0.000 2.106 5 A HA -0.103 4.217 4.320 -0.000 0.000 0.207 5 A C 2.595 180.192 177.584 0.022 0.000 1.226 5 A CA 3.101 55.150 52.037 0.019 0.000 0.783 5 A CB -1.125 17.885 19.000 0.016 0.000 0.826 5 A HN 1.306 nan 8.150 nan 0.000 0.507 6 L N -0.317 120.918 121.223 0.020 0.000 2.034 6 L HA -0.262 4.078 4.340 -0.000 0.000 0.217 6 L C 2.528 179.415 176.870 0.027 0.000 1.077 6 L CA 2.779 57.632 54.840 0.022 0.000 0.769 6 L CB -1.202 40.868 42.059 0.018 0.000 0.890 6 L HN 0.701 nan 8.230 nan 0.000 0.435 7 I N -1.272 119.312 120.570 0.023 0.000 2.090 7 I HA -0.249 3.921 4.170 -0.000 0.000 0.236 7 I C 2.608 178.746 176.117 0.035 0.000 1.064 7 I CA 1.505 62.819 61.300 0.024 0.000 1.324 7 I CB -0.774 37.233 38.000 0.012 0.000 1.044 7 I HN 0.197 nan 8.210 nan 0.000 0.399 8 K N 1.187 121.608 120.400 0.034 0.000 2.108 8 K HA -0.249 4.071 4.320 -0.000 0.000 0.219 8 K C 2.047 178.680 176.600 0.055 0.000 1.054 8 K CA 2.774 59.089 56.287 0.047 0.000 0.945 8 K CB -0.766 31.761 32.500 0.044 0.000 0.728 8 K HN 0.453 nan 8.250 nan 0.000 0.462 9 L N 0.233 121.484 121.223 0.047 0.000 1.933 9 L HA -0.271 4.069 4.340 -0.000 0.000 0.220 9 L C 2.362 179.272 176.870 0.066 0.000 1.078 9 L CA 1.544 56.413 54.840 0.050 0.000 0.773 9 L CB -1.234 40.849 42.059 0.039 0.000 0.890 9 L HN 0.027 nan 8.230 nan 0.000 0.434 10 V N 0.115 120.073 119.914 0.073 0.000 2.313 10 V HA -0.319 3.801 4.120 -0.000 0.000 0.253 10 V C 2.546 178.736 176.094 0.160 0.000 1.070 10 V CA 2.275 64.645 62.300 0.117 0.000 1.057 10 V CB -0.861 31.028 31.823 0.111 0.000 0.653 10 V HN 0.480 nan 8.190 nan 0.000 0.450 11 E N 0.452 120.722 120.200 0.116 0.000 2.028 11 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 11 E C 2.369 179.054 176.600 0.143 0.000 0.988 11 E CA 1.456 57.936 56.400 0.133 0.000 0.799 11 E CB -0.859 28.890 29.700 0.082 0.000 0.755 11 E HN 0.532 nan 8.360 nan 0.000 0.447 12 S N 0.937 116.703 115.700 0.110 0.000 2.393 12 S HA -0.359 4.111 4.470 -0.000 0.000 0.234 12 S C 1.825 176.470 174.600 0.075 0.000 1.064 12 S CA 1.859 60.116 58.200 0.095 0.000 1.088 12 S CB -0.431 62.812 63.200 0.072 0.000 0.939 12 S HN 0.292 nan 8.310 nan 0.000 0.448 13 R N 0.010 120.547 120.500 0.063 0.000 2.171 13 R HA -0.234 4.106 4.340 -0.000 0.000 0.232 13 R C 2.114 178.370 176.300 -0.072 0.000 1.116 13 R CA 2.379 58.468 56.100 -0.019 0.000 0.901 13 R CB -0.671 29.630 30.300 0.001 0.000 0.850 13 R HN 0.455 nan 8.270 nan 0.000 0.431 14 Y N -0.284 120.034 120.300 0.031 0.000 2.133 14 Y HA -0.146 4.404 4.550 -0.000 0.000 0.287 14 Y C 2.415 178.338 175.900 0.039 0.000 1.134 14 Y CA 1.446 59.565 58.100 0.031 0.000 1.133 14 Y CB -0.296 38.178 38.460 0.025 0.000 0.987 14 Y HN -0.037 nan 8.280 nan 0.000 0.502 15 V N -1.076 118.965 119.914 0.213 0.000 2.488 15 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 15 V C 1.395 177.557 176.094 0.114 0.000 1.046 15 V CA 0.742 63.139 62.300 0.161 0.000 1.053 15 V CB -0.450 31.486 31.823 0.189 0.000 0.679 15 V HN 0.349 nan 8.190 nan 0.000 0.458 16 R N -0.266 120.296 120.500 0.102 0.000 3.748 16 R HA -0.189 4.151 4.340 -0.000 0.000 0.513 16 R C 0.588 176.945 176.300 0.094 0.000 0.241 16 R CA 1.589 57.736 56.100 0.078 0.000 1.601 16 R CB -1.973 28.354 30.300 0.045 0.000 0.984 16 R HN 0.458 nan 8.270 nan 0.000 0.573 17 T N 2.311 116.911 114.554 0.077 0.000 2.856 17 T HA 0.043 4.393 4.350 -0.000 0.000 0.306 17 T C 0.785 175.484 174.700 -0.002 0.000 1.062 17 T CA -0.078 62.057 62.100 0.058 0.000 1.083 17 T CB 0.183 69.082 68.868 0.051 0.000 0.984 17 T HN 0.310 nan 8.240 nan 0.000 0.542 18 D N 0.596 120.954 120.400 -0.071 0.000 2.390 18 D HA 0.087 4.727 4.640 -0.000 0.000 0.235 18 D C 0.749 176.985 176.300 -0.106 0.000 1.040 18 D CA 0.411 54.374 54.000 -0.062 0.000 0.923 18 D CB -0.422 40.308 40.800 -0.117 0.000 0.886 18 D HN 0.483 nan 8.370 nan 0.000 0.532 19 L N -1.370 119.771 121.223 -0.136 0.000 1.568 19 L HA -0.090 4.250 4.340 -0.000 0.000 0.695 19 L C -2.571 174.127 176.870 -0.287 0.000 1.214 19 L CA -0.615 54.148 54.840 -0.129 0.000 1.422 19 L CB -0.704 41.305 42.059 -0.083 0.000 2.267 19 L HN -0.118 nan 8.230 nan 0.000 1.004 20 P HA -0.148 nan 4.420 nan 0.000 0.244 20 P C 0.066 176.905 177.300 -0.768 0.000 1.080 20 P CA 0.991 63.600 63.100 -0.818 0.000 0.794 20 P CB 0.258 32.003 31.700 0.076 0.000 0.689 21 E N 1.935 121.434 120.200 -1.169 0.000 2.703 21 E HA 0.074 4.424 4.350 -0.000 0.000 0.214 21 E C 0.544 176.951 176.600 -0.321 0.000 0.944 21 E CA -0.074 56.041 56.400 -0.476 0.000 1.299 21 E CB -0.240 29.273 29.700 -0.313 0.000 1.189 21 E HN 0.333 nan 8.360 nan 0.000 0.597 22 F N 1.810 121.727 119.950 -0.055 0.000 2.161 22 F HA -0.231 4.296 4.527 -0.000 0.000 0.272 22 F C 0.357 176.137 175.800 -0.033 0.000 1.324 22 F CA 0.621 58.584 58.000 -0.061 0.000 1.339 22 F CB -1.523 37.445 39.000 -0.052 0.000 1.150 22 F HN -0.255 nan 8.300 nan 0.000 0.685 23 R N 1.281 121.820 120.500 0.065 0.000 2.666 23 R HA 0.221 4.561 4.340 -0.000 0.000 0.275 23 R C -1.373 174.952 176.300 0.041 0.000 1.266 23 R CA -1.247 54.894 56.100 0.068 0.000 1.401 23 R CB 0.112 30.449 30.300 0.061 0.000 1.145 23 R HN 0.141 nan 8.270 nan 0.000 0.581 24 P HA 0.059 nan 4.420 nan 0.000 0.209 24 P C 0.258 177.629 177.300 0.119 0.000 1.201 24 P CA 0.535 63.673 63.100 0.064 0.000 0.911 24 P CB 0.037 31.790 31.700 0.089 0.000 0.758 25 G N 1.428 110.303 108.800 0.125 0.000 3.293 25 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.683 25 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.683 25 G C 0.333 175.370 174.900 0.229 0.000 1.352 25 G CA 0.280 45.457 45.100 0.128 0.000 1.179 25 G HN 0.556 nan 8.290 nan 0.000 0.590 26 D N 1.215 121.712 120.400 0.161 0.000 2.083 26 D HA -0.059 4.581 4.640 -0.000 0.000 0.199 26 D C 2.165 178.701 176.300 0.394 0.000 0.980 26 D CA 2.177 56.323 54.000 0.243 0.000 0.851 26 D CB -0.525 40.193 40.800 -0.137 0.000 0.997 26 D HN 0.563 nan 8.370 nan 0.000 0.449 27 T N 0.067 114.740 114.554 0.200 0.000 5.825 27 T HA 0.222 4.572 4.350 -0.000 0.000 0.383 27 T C 0.114 174.902 174.700 0.146 0.000 0.920 27 T CA 0.980 63.179 62.100 0.166 0.000 0.947 27 T CB -0.426 68.505 68.868 0.104 0.000 1.292 27 T HN 0.255 nan 8.240 nan 0.000 0.356 28 V N 1.566 121.544 119.914 0.107 0.000 3.541 28 V HA -0.183 3.937 4.120 -0.000 0.000 0.501 28 V C 0.074 176.233 176.094 0.107 0.000 0.682 28 V CA 0.189 62.547 62.300 0.097 0.000 2.045 28 V CB -1.170 30.714 31.823 0.101 0.000 2.474 28 V HN 0.636 nan 8.190 nan 0.000 0.507 29 R N 3.250 123.804 120.500 0.089 0.000 2.573 29 R HA 0.917 5.257 4.340 -0.000 0.000 0.272 29 R C 0.092 176.450 176.300 0.096 0.000 1.009 29 R CA -0.031 56.126 56.100 0.095 0.000 1.059 29 R CB 2.076 32.413 30.300 0.063 0.000 1.112 29 R HN 1.039 nan 8.270 nan 0.000 0.517 30 V N -1.440 118.553 119.914 0.132 0.000 3.168 30 V HA 0.647 4.767 4.120 -0.000 0.000 0.305 30 V C -1.695 174.271 176.094 -0.214 0.000 1.631 30 V CA -0.509 61.830 62.300 0.064 0.000 1.005 30 V CB 2.339 34.289 31.823 0.213 0.000 1.059 30 V HN 0.785 nan 8.190 nan 0.000 0.481 31 S N 0.287 115.447 115.700 -0.899 0.000 2.541 31 S HA 0.989 5.459 4.470 -0.000 0.000 0.271 31 S C -1.870 171.302 174.600 -2.380 0.000 1.133 31 S CA -0.385 56.867 58.200 -1.580 0.000 0.876 31 S CB 1.663 64.463 63.200 -0.667 0.000 1.105 31 S HN 1.060 nan 8.310 nan 0.000 0.470 32 Y N -0.554 119.625 120.300 -0.202 0.000 2.744 32 Y HA 0.674 5.224 4.550 -0.000 0.000 0.330 32 Y C -0.955 174.705 175.900 -0.399 0.000 1.263 32 Y CA -1.407 56.536 58.100 -0.262 0.000 1.065 32 Y CB 0.960 39.323 38.460 -0.161 0.000 1.306 32 Y HN 0.329 nan 8.280 nan 0.000 0.459 33 K N 1.785 121.962 120.400 -0.371 0.000 2.541 33 K HA 0.644 4.964 4.320 -0.000 0.000 0.250 33 K C -1.290 175.165 176.600 -0.242 0.000 0.950 33 K CA -0.727 55.233 56.287 -0.545 0.000 0.805 33 K CB 2.727 34.284 32.500 -1.572 0.000 1.166 33 K HN 0.637 nan 8.250 nan 0.000 0.430 34 V N -0.671 119.172 119.914 -0.118 0.000 2.732 34 V HA 0.372 4.492 4.120 -0.000 0.000 0.310 34 V C 1.145 177.244 176.094 0.007 0.000 1.053 34 V CA -0.929 61.361 62.300 -0.016 0.000 0.957 34 V CB 1.722 33.558 31.823 0.021 0.000 1.018 34 V HN 0.669 nan 8.190 nan 0.000 0.452 35 K N 0.209 120.634 120.400 0.041 0.000 2.209 35 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 35 K C 0.461 177.083 176.600 0.036 0.000 1.048 35 K CA 1.035 57.355 56.287 0.056 0.000 0.940 35 K CB -0.211 32.317 32.500 0.047 0.000 0.729 35 K HN 0.845 nan 8.250 nan 0.000 0.451 36 E N 0.809 121.023 120.200 0.023 0.000 3.666 36 E HA -0.169 4.181 4.350 -0.000 0.000 0.292 36 E C 0.150 176.763 176.600 0.021 0.000 0.764 36 E CA 0.303 56.715 56.400 0.020 0.000 1.027 36 E CB -0.061 29.652 29.700 0.022 0.000 0.873 36 E HN 0.428 nan 8.360 nan 0.000 0.551 37 G N 2.683 111.495 108.800 0.020 0.000 2.649 37 G HA2 0.573 4.533 3.960 -0.000 0.000 0.290 37 G HA3 0.573 4.533 3.960 -0.000 0.000 0.290 37 G C -1.281 173.629 174.900 0.016 0.000 1.426 37 G CA -0.432 44.680 45.100 0.019 0.000 0.794 37 G HN 0.554 nan 8.290 nan 0.000 0.483 38 N N -1.262 117.447 118.700 0.015 0.000 3.411 38 N HA 0.203 4.943 4.740 -0.000 0.000 0.312 38 N C -0.638 174.879 175.510 0.012 0.000 1.454 38 N CA -0.567 52.491 53.050 0.013 0.000 0.863 38 N CB 0.502 38.997 38.487 0.013 0.000 1.747 38 N HN 1.389 nan 8.380 nan 0.000 0.474 39 R N -0.021 120.485 120.500 0.010 0.000 2.032 39 R HA -0.165 4.175 4.340 -0.000 0.000 0.322 39 R C -1.051 175.254 176.300 0.009 0.000 1.173 39 R CA 1.091 57.196 56.100 0.009 0.000 1.133 39 R CB -2.686 27.619 30.300 0.009 0.000 3.148 39 R HN 0.752 nan 8.270 nan 0.000 0.502 40 T N 2.846 117.405 114.554 0.007 0.000 3.177 40 T HA -0.178 4.172 4.350 -0.000 0.000 0.439 40 T C 0.371 175.076 174.700 0.008 0.000 0.771 40 T CA 1.030 63.134 62.100 0.007 0.000 2.254 40 T CB -0.663 68.209 68.868 0.006 0.000 1.667 40 T HN 0.759 nan 8.240 nan 0.000 0.619 41 R N -0.637 119.869 120.500 0.009 0.000 2.569 41 R HA -0.181 4.159 4.340 -0.000 0.000 0.212 41 R C 0.422 176.730 176.300 0.013 0.000 0.741 41 R CA 0.497 56.604 56.100 0.011 0.000 0.499 41 R CB -1.825 28.481 30.300 0.010 0.000 1.224 41 R HN 0.776 nan 8.270 nan 0.000 0.522 42 I N 2.725 123.303 120.570 0.014 0.000 2.243 42 I HA -0.044 4.126 4.170 -0.000 0.000 0.297 42 I C 0.296 176.426 176.117 0.022 0.000 1.161 42 I CA -0.263 61.047 61.300 0.017 0.000 1.298 42 I CB 0.230 38.239 38.000 0.015 0.000 1.475 42 I HN 0.026 nan 8.210 nan 0.000 0.561 43 Q N 4.201 124.017 119.800 0.027 0.000 2.360 43 Q HA 0.399 4.739 4.340 -0.000 0.000 0.254 43 Q C -0.722 175.309 176.000 0.051 0.000 0.975 43 Q CA -0.440 55.384 55.803 0.035 0.000 0.912 43 Q CB 1.196 29.955 28.738 0.035 0.000 1.212 43 Q HN 0.222 nan 8.270 nan 0.000 0.452 44 D N 1.955 122.388 120.400 0.055 0.000 2.278 44 D HA 0.166 4.806 4.640 -0.000 0.000 0.245 44 D C -1.023 175.349 176.300 0.119 0.000 1.052 44 D CA -0.967 53.082 54.000 0.081 0.000 0.834 44 D CB 0.832 41.665 40.800 0.054 0.000 1.194 44 D HN 0.517 nan 8.370 nan 0.000 0.481 45 F N 3.547 123.486 119.950 -0.018 0.000 2.573 45 F HA 0.004 4.531 4.527 -0.000 0.000 0.345 45 F C 0.413 176.193 175.800 -0.033 0.000 1.273 45 F CA 0.009 57.997 58.000 -0.020 0.000 1.190 45 F CB -0.301 38.685 39.000 -0.023 0.000 1.654 45 F HN 0.157 nan 8.300 nan 0.000 0.682 46 E N 2.589 122.755 120.200 -0.056 0.000 2.259 46 E HA 0.447 4.797 4.350 -0.000 0.000 0.281 46 E C -0.084 176.365 176.600 -0.252 0.000 1.027 46 E CA -0.457 55.874 56.400 -0.115 0.000 0.838 46 E CB 1.189 30.837 29.700 -0.086 0.000 1.066 46 E HN 0.514 nan 8.360 nan 0.000 0.401 47 G N 4.345 112.990 108.800 -0.259 0.000 2.416 47 G HA2 0.574 4.534 3.960 -0.000 0.000 0.324 47 G HA3 0.574 4.534 3.960 -0.000 0.000 0.324 47 G C -0.897 173.832 174.900 -0.284 0.000 1.194 47 G CA -0.578 44.326 45.100 -0.327 0.000 0.922 47 G HN 0.583 nan 8.290 nan 0.000 0.467 48 I N 2.379 122.770 120.570 -0.298 0.000 2.646 48 I HA 0.642 4.812 4.170 -0.000 0.000 0.299 48 I C -0.791 175.163 176.117 -0.271 0.000 1.036 48 I CA -0.937 60.187 61.300 -0.293 0.000 1.074 48 I CB 2.282 40.086 38.000 -0.327 0.000 1.258 48 I HN 0.228 nan 8.210 nan 0.000 0.430 49 V N 7.235 126.948 119.914 -0.335 0.000 2.732 49 V HA 0.633 4.753 4.120 -0.000 0.000 0.310 49 V C -0.145 175.877 176.094 -0.120 0.000 1.053 49 V CA -0.482 61.658 62.300 -0.266 0.000 0.957 49 V CB 1.717 33.342 31.823 -0.331 0.000 1.018 49 V HN 0.627 nan 8.190 nan 0.000 0.452 50 I N 0.767 121.374 120.570 0.062 0.000 2.771 50 I HA 0.467 4.637 4.170 -0.000 0.000 0.291 50 I C -0.904 175.302 176.117 0.148 0.000 1.527 50 I CA -1.023 60.368 61.300 0.151 0.000 1.024 50 I CB 2.028 40.179 38.000 0.252 0.000 1.388 50 I HN 0.431 nan 8.210 nan 0.000 0.447 51 R N 4.309 124.890 120.500 0.134 0.000 2.248 51 R HA 0.511 4.851 4.340 -0.000 0.000 0.328 51 R C -0.373 175.991 176.300 0.105 0.000 1.067 51 R CA -0.589 55.579 56.100 0.114 0.000 0.924 51 R CB 0.622 30.986 30.300 0.106 0.000 1.013 51 R HN 0.503 nan 8.270 nan 0.000 0.454 52 I N 4.639 125.268 120.570 0.098 0.000 2.978 52 I HA -0.232 3.938 4.170 -0.000 0.000 0.293 52 I C 1.224 177.338 176.117 -0.005 0.000 1.218 52 I CA 0.570 61.897 61.300 0.045 0.000 1.393 52 I CB 0.047 38.097 38.000 0.083 0.000 1.394 52 I HN 0.546 nan 8.210 nan 0.000 0.541 53 R N 5.020 125.448 120.500 -0.121 0.000 1.970 53 R HA 0.377 4.717 4.340 -0.000 0.000 0.200 53 R C 1.120 177.079 176.300 -0.570 0.000 1.457 53 R CA 0.357 56.356 56.100 -0.168 0.000 1.139 53 R CB -0.112 30.190 30.300 0.003 0.000 0.977 53 R HN 0.484 nan 8.270 nan 0.000 0.477 54 R N 0.420 120.635 120.500 -0.475 0.000 3.482 54 R HA 0.428 4.768 4.340 -0.000 0.000 0.231 54 R C -1.104 174.941 176.300 -0.424 0.000 1.451 54 R CA -0.556 55.171 56.100 -0.622 0.000 0.961 54 R CB 0.855 30.932 30.300 -0.372 0.000 1.579 54 R HN 0.515 nan 8.270 nan 0.000 0.491 55 N N -1.004 117.582 118.700 -0.189 0.000 4.059 55 N HA 0.170 4.910 4.740 -0.000 0.000 0.212 55 N C -1.022 174.557 175.510 0.115 0.000 1.159 55 N CA -0.660 52.298 53.050 -0.154 0.000 0.967 55 N CB 0.885 39.137 38.487 -0.391 0.000 1.589 55 N HN 0.531 nan 8.380 nan 0.000 0.549 56 G N 0.197 108.995 108.800 -0.005 0.000 2.388 56 G HA2 0.704 4.664 3.960 -0.000 0.000 0.330 56 G HA3 0.704 4.664 3.960 -0.000 0.000 0.330 56 G C -1.228 173.891 174.900 0.365 0.000 1.142 56 G CA -0.709 44.539 45.100 0.247 0.000 0.908 56 G HN 0.424 nan 8.290 nan 0.000 0.473 57 F N 1.557 121.596 119.950 0.149 0.000 2.564 57 F HA 0.359 4.886 4.527 -0.000 0.000 0.368 57 F C 0.132 176.113 175.800 0.302 0.000 1.127 57 F CA -1.020 57.211 58.000 0.385 0.000 1.170 57 F CB 0.767 39.909 39.000 0.237 0.000 1.397 57 F HN 0.674 nan 8.300 nan 0.000 0.493 58 N N -0.006 118.732 118.700 0.064 0.000 5.160 58 N HA 0.105 4.845 4.740 -0.000 0.000 0.154 58 N C -0.332 174.637 175.510 -0.902 0.000 1.159 58 N CA -0.354 52.608 53.050 -0.147 0.000 1.002 58 N CB 0.737 39.217 38.487 -0.011 0.000 1.603 58 N HN 0.219 nan 8.380 nan 0.000 0.997 59 T N -1.036 112.863 114.554 -1.092 0.000 12.892 59 T HA -0.300 4.050 4.350 -0.000 0.000 0.418 59 T C 0.358 174.533 174.700 -0.876 0.000 1.450 59 T CA 2.224 63.949 62.100 -0.626 0.000 2.382 59 T CB -1.207 67.494 68.868 -0.278 0.000 2.816 59 T HN 0.875 nan 8.240 nan 0.000 0.702 60 T N 2.284 116.212 114.554 -1.043 0.000 2.824 60 T HA 0.683 5.033 4.350 -0.000 0.000 0.280 60 T C -1.310 172.830 174.700 -0.933 0.000 0.995 60 T CA -0.546 61.214 62.100 -0.566 0.000 1.009 60 T CB 0.318 69.011 68.868 -0.292 0.000 0.955 60 T HN 0.304 nan 8.240 nan 0.000 0.452 61 F N 0.573 120.496 119.950 -0.045 0.000 2.877 61 F HA 0.686 5.213 4.527 -0.000 0.000 0.319 61 F C -0.232 175.477 175.800 -0.152 0.000 1.174 61 F CA -0.969 56.967 58.000 -0.107 0.000 0.903 61 F CB 1.716 40.621 39.000 -0.158 0.000 1.357 61 F HN 0.605 nan 8.300 nan 0.000 0.472 62 T N -1.528 113.017 114.554 -0.015 0.000 3.225 62 T HA 0.462 4.812 4.350 -0.000 0.000 0.356 62 T C -1.968 172.610 174.700 -0.203 0.000 1.460 62 T CA -0.717 61.319 62.100 -0.106 0.000 1.126 62 T CB 1.195 69.961 68.868 -0.169 0.000 1.321 62 T HN 0.741 nan 8.240 nan 0.000 0.478 63 V N 3.733 123.522 119.914 -0.208 0.000 2.353 63 V HA 0.440 4.560 4.120 -0.000 0.000 0.264 63 V C 0.507 176.455 176.094 -0.243 0.000 1.049 63 V CA -0.385 61.764 62.300 -0.251 0.000 0.896 63 V CB 0.222 31.887 31.823 -0.264 0.000 1.025 63 V HN 0.758 nan 8.190 nan 0.000 0.475 64 R N 4.414 124.764 120.500 -0.249 0.000 2.738 64 R HA 0.267 4.607 4.340 -0.000 0.000 0.275 64 R C 0.351 176.558 176.300 -0.155 0.000 1.121 64 R CA -0.330 55.646 56.100 -0.207 0.000 1.207 64 R CB 0.275 30.470 30.300 -0.175 0.000 1.141 64 R HN 0.652 nan 8.270 nan 0.000 0.571 65 K N 0.599 120.938 120.400 -0.102 0.000 2.510 65 K HA -0.080 4.240 4.320 -0.000 0.000 0.272 65 K C -0.473 176.131 176.600 0.008 0.000 1.025 65 K CA 0.646 56.918 56.287 -0.026 0.000 1.134 65 K CB 0.043 32.555 32.500 0.021 0.000 0.827 65 K HN 0.208 nan 8.250 nan 0.000 0.485 66 V N 1.295 121.262 119.914 0.088 0.000 2.531 66 V HA 0.209 4.329 4.120 -0.000 0.000 0.301 66 V C 0.040 176.233 176.094 0.164 0.000 1.034 66 V CA -1.009 61.356 62.300 0.108 0.000 0.865 66 V CB 1.729 33.642 31.823 0.150 0.000 0.995 66 V HN 0.668 nan 8.190 nan 0.000 0.424 67 S N 3.052 118.837 115.700 0.142 0.000 2.562 67 S HA 0.668 5.138 4.470 -0.000 0.000 0.275 67 S C -1.116 173.619 174.600 0.225 0.000 1.281 67 S CA -0.315 57.977 58.200 0.153 0.000 1.045 67 S CB 0.642 63.901 63.200 0.098 0.000 0.962 67 S HN 0.829 nan 8.310 nan 0.000 0.503 68 Y N 2.489 122.830 120.300 0.068 0.000 2.346 68 Y HA 0.589 5.139 4.550 -0.000 0.000 0.332 68 Y C -0.123 175.798 175.900 0.035 0.000 0.985 68 Y CA -1.614 56.517 58.100 0.050 0.000 1.112 68 Y CB 0.810 39.300 38.460 0.050 0.000 1.170 68 Y HN 0.652 nan 8.280 nan 0.000 0.447 69 G N 4.241 113.162 108.800 0.203 0.000 2.394 69 G HA2 0.427 4.387 3.960 -0.000 0.000 0.298 69 G HA3 0.427 4.387 3.960 -0.000 0.000 0.298 69 G C 0.047 174.770 174.900 -0.296 0.000 1.087 69 G CA -0.270 44.798 45.100 -0.053 0.000 1.035 69 G HN 0.657 nan 8.290 nan 0.000 0.420 70 V N 2.333 121.833 119.914 -0.689 0.000 3.125 70 V HA 0.391 4.511 4.120 -0.000 0.000 0.249 70 V C 1.932 177.909 176.094 -0.196 0.000 1.113 70 V CA 1.184 63.069 62.300 -0.692 0.000 1.106 70 V CB 0.284 31.643 31.823 -0.774 0.000 0.768 70 V HN 1.029 nan 8.190 nan 0.000 0.468 71 G N -0.717 107.987 108.800 -0.159 0.000 3.784 71 G HA2 0.103 4.063 3.960 -0.000 0.000 0.220 71 G HA3 0.103 4.063 3.960 -0.000 0.000 0.220 71 G C -0.330 174.525 174.900 -0.075 0.000 0.895 71 G CA 0.346 45.403 45.100 -0.072 0.000 0.939 71 G HN 0.294 nan 8.290 nan 0.000 0.708 72 V N -0.012 119.836 119.914 -0.111 0.000 3.307 72 V HA 0.443 4.563 4.120 -0.000 0.000 0.283 72 V C -1.085 174.934 176.094 -0.125 0.000 1.618 72 V CA -0.804 61.443 62.300 -0.090 0.000 1.052 72 V CB 1.990 33.766 31.823 -0.079 0.000 1.200 72 V HN 0.557 nan 8.190 nan 0.000 0.468 73 E N 1.486 121.633 120.200 -0.088 0.000 2.130 73 E HA 0.695 5.045 4.350 -0.000 0.000 0.284 73 E C -0.838 175.711 176.600 -0.085 0.000 1.018 73 E CA -0.706 55.641 56.400 -0.088 0.000 0.817 73 E CB 1.176 30.852 29.700 -0.041 0.000 1.078 73 E HN 0.484 nan 8.360 nan 0.000 0.396 74 R N 3.501 123.925 120.500 -0.127 0.000 2.439 74 R HA 0.443 4.783 4.340 -0.000 0.000 0.310 74 R C -0.777 175.546 176.300 0.038 0.000 0.955 74 R CA -0.454 55.608 56.100 -0.063 0.000 0.853 74 R CB 1.227 31.451 30.300 -0.128 0.000 1.171 74 R HN 0.628 nan 8.270 nan 0.000 0.449 75 I N 0.508 121.126 120.570 0.080 0.000 2.412 75 I HA 0.499 4.669 4.170 -0.000 0.000 0.296 75 I C -0.643 175.590 176.117 0.194 0.000 0.987 75 I CA -0.851 60.526 61.300 0.128 0.000 1.180 75 I CB 1.175 39.215 38.000 0.066 0.000 1.340 75 I HN 0.355 nan 8.210 nan 0.000 0.455 76 F N 8.183 128.176 119.950 0.071 0.000 2.426 76 F HA 0.701 5.228 4.527 -0.000 0.000 0.348 76 F C -2.712 173.107 175.800 0.031 0.000 1.124 76 F CA -2.536 55.501 58.000 0.062 0.000 1.008 76 F CB 2.025 41.078 39.000 0.089 0.000 1.139 76 F HN 0.268 nan 8.300 nan 0.000 0.452 77 P HA 0.437 nan 4.420 nan 0.000 0.307 77 P C -1.743 175.013 177.300 -0.907 0.000 1.417 77 P CA -0.469 62.255 63.100 -0.627 0.000 0.973 77 P CB 2.718 34.233 31.700 -0.309 0.000 1.048 78 L N 3.976 124.848 121.223 -0.585 0.000 2.464 78 L HA 0.378 4.718 4.340 -0.000 0.000 0.266 78 L C -0.207 176.694 176.870 0.052 0.000 0.965 78 L CA -0.955 53.761 54.840 -0.208 0.000 0.833 78 L CB 1.823 43.795 42.059 -0.144 0.000 1.296 78 L HN 0.500 nan 8.230 nan 0.000 0.405 79 H N 1.411 120.405 119.070 -0.125 0.000 3.038 79 H HA -0.001 4.555 4.556 -0.000 0.000 0.338 79 H C 0.808 176.111 175.328 -0.040 0.000 1.041 79 H CA 0.378 56.389 56.048 -0.062 0.000 1.394 79 H CB 0.657 30.399 29.762 -0.033 0.000 1.357 79 H HN 0.578 nan 8.280 nan 0.000 0.600 80 S N 2.408 118.179 115.700 0.119 0.000 2.309 80 S HA -0.027 4.443 4.470 -0.000 0.000 0.206 80 S C -0.693 173.944 174.600 0.063 0.000 1.028 80 S CA 0.590 58.817 58.200 0.045 0.000 0.972 80 S CB -0.703 62.506 63.200 0.014 0.000 0.961 80 S HN 0.537 nan 8.310 nan 0.000 0.449 81 P HA -0.073 nan 4.420 nan 0.000 0.212 81 P C 0.384 177.729 177.300 0.075 0.000 1.178 81 P CA 0.616 63.784 63.100 0.114 0.000 0.915 81 P CB -0.313 31.514 31.700 0.211 0.000 0.788 82 L N 0.233 121.512 121.223 0.094 0.000 3.715 82 L HA -0.207 4.133 4.340 -0.000 0.000 0.521 82 L C 1.509 178.390 176.870 0.019 0.000 1.002 82 L CA 0.151 55.016 54.840 0.041 0.000 0.896 82 L CB -0.648 41.414 42.059 0.005 0.000 0.889 82 L HN 0.055 nan 8.230 nan 0.000 0.710 83 I N 1.582 122.170 120.570 0.031 0.000 2.442 83 I HA -0.447 3.723 4.170 -0.000 0.000 0.261 83 I C 2.041 178.169 176.117 0.019 0.000 1.132 83 I CA 2.181 63.500 61.300 0.031 0.000 1.412 83 I CB 0.064 38.089 38.000 0.041 0.000 1.091 83 I HN 0.878 nan 8.210 nan 0.000 0.448 84 Q N 1.410 121.209 119.800 -0.001 0.000 2.197 84 Q HA -0.252 4.088 4.340 -0.000 0.000 0.211 84 Q C 1.054 177.065 176.000 0.019 0.000 0.993 84 Q CA 1.709 57.509 55.803 -0.005 0.000 0.883 84 Q CB -0.136 28.574 28.738 -0.047 0.000 0.916 84 Q HN 0.491 nan 8.270 nan 0.000 0.418 85 K N 0.277 120.689 120.400 0.021 0.000 2.270 85 K HA 0.081 4.401 4.320 -0.000 0.000 0.276 85 K C 0.067 176.696 176.600 0.050 0.000 1.023 85 K CA -0.034 56.270 56.287 0.030 0.000 0.955 85 K CB 0.850 33.358 32.500 0.013 0.000 0.975 85 K HN 0.200 nan 8.250 nan 0.000 0.471 86 I N 0.166 120.779 120.570 0.072 0.000 4.701 86 I HA 0.030 4.200 4.170 -0.000 0.000 0.247 86 I C 0.299 176.497 176.117 0.134 0.000 0.922 86 I CA -0.429 60.956 61.300 0.143 0.000 2.200 86 I CB 0.052 38.234 38.000 0.303 0.000 1.517 86 I HN 0.706 nan 8.210 nan 0.000 0.478 87 D N 2.050 122.528 120.400 0.129 0.000 2.345 87 D HA 0.341 4.981 4.640 -0.000 0.000 0.247 87 D C -1.009 175.311 176.300 0.033 0.000 1.108 87 D CA 0.294 54.329 54.000 0.058 0.000 0.894 87 D CB 0.874 41.622 40.800 -0.086 0.000 1.203 87 D HN 0.138 nan 8.370 nan 0.000 0.430 88 I N 3.016 123.653 120.570 0.111 0.000 2.605 88 I HA 0.165 4.335 4.170 -0.000 0.000 0.276 88 I C -0.920 175.329 176.117 0.220 0.000 1.161 88 I CA -0.653 60.839 61.300 0.321 0.000 1.064 88 I CB 1.799 39.894 38.000 0.160 0.000 1.238 88 I HN -0.040 nan 8.210 nan 0.000 0.487 89 V N 4.921 124.899 119.914 0.107 0.000 2.540 89 V HA 0.504 4.624 4.120 -0.000 0.000 0.302 89 V C 0.007 176.116 176.094 0.025 0.000 1.035 89 V CA -0.623 61.696 62.300 0.031 0.000 0.873 89 V CB 2.034 33.832 31.823 -0.041 0.000 0.992 89 V HN 0.801 nan 8.190 nan 0.000 0.428 90 Q N 4.652 124.497 119.800 0.075 0.000 2.312 90 Q HA 0.600 4.940 4.340 -0.000 0.000 0.236 90 Q C 0.050 176.060 176.000 0.016 0.000 0.965 90 Q CA -0.300 55.550 55.803 0.078 0.000 0.894 90 Q CB 1.785 30.579 28.738 0.094 0.000 1.225 90 Q HN 0.614 nan 8.270 nan 0.000 0.478 91 R N 1.398 121.907 120.500 0.014 0.000 2.610 91 R HA 0.235 4.575 4.340 -0.000 0.000 0.171 91 R C 0.853 177.163 176.300 0.016 0.000 0.892 91 R CA 0.191 56.288 56.100 -0.006 0.000 1.086 91 R CB 0.024 30.300 30.300 -0.040 0.000 1.320 91 R HN 0.800 nan 8.270 nan 0.000 0.582 92 G N 1.332 110.150 108.800 0.031 0.000 2.647 92 G HA2 0.159 4.119 3.960 -0.000 0.000 0.271 92 G HA3 0.159 4.119 3.960 -0.000 0.000 0.271 92 G C -0.631 174.298 174.900 0.049 0.000 1.300 92 G CA -0.312 44.813 45.100 0.041 0.000 0.997 92 G HN 0.033 nan 8.290 nan 0.000 0.533 93 R N -0.877 119.653 120.500 0.050 0.000 2.368 93 R HA 0.539 4.879 4.340 -0.000 0.000 0.302 93 R C 0.380 176.717 176.300 0.061 0.000 1.002 93 R CA -0.259 55.870 56.100 0.049 0.000 0.929 93 R CB 1.511 31.834 30.300 0.040 0.000 1.073 93 R HN 0.500 nan 8.270 nan 0.000 0.464 94 A N 3.879 126.734 122.820 0.059 0.000 3.056 94 A HA 0.246 4.566 4.320 -0.000 0.000 0.274 94 A C 0.185 177.796 177.584 0.044 0.000 1.661 94 A CA -0.098 51.978 52.037 0.065 0.000 1.363 94 A CB -0.489 18.548 19.000 0.062 0.000 1.139 94 A HN 0.622 nan 8.150 nan 0.000 0.598 95 R N -0.003 120.524 120.500 0.046 0.000 3.234 95 R HA 0.679 5.019 4.340 -0.000 0.000 0.223 95 R C -0.608 175.708 176.300 0.027 0.000 1.644 95 R CA -0.953 55.165 56.100 0.030 0.000 1.009 95 R CB 0.657 30.976 30.300 0.031 0.000 1.959 95 R HN 0.555 nan 8.270 nan 0.000 0.534 96 R N -1.528 118.985 120.500 0.022 0.000 1.024 96 R HA -0.183 4.157 4.340 -0.000 0.000 0.429 96 R C -0.846 175.454 176.300 0.001 0.000 1.365 96 R CA 0.916 57.029 56.100 0.021 0.000 1.302 96 R CB -1.382 28.944 30.300 0.044 0.000 3.631 96 R HN 0.844 nan 8.270 nan 0.000 0.508 97 A N 1.773 124.594 122.820 0.001 0.000 3.337 97 A HA 0.556 4.876 4.320 -0.000 0.000 0.173 97 A C 0.560 178.136 177.584 -0.013 0.000 1.986 97 A CA 0.573 52.602 52.037 -0.014 0.000 0.954 97 A CB -0.024 18.972 19.000 -0.007 0.000 1.899 97 A HN 0.696 nan 8.150 nan 0.000 0.732 98 K N -1.860 118.535 120.400 -0.008 0.000 3.070 98 K HA -0.240 4.080 4.320 -0.000 0.000 0.291 98 K C -0.547 176.054 176.600 0.001 0.000 1.107 98 K CA 1.172 57.461 56.287 0.004 0.000 0.877 98 K CB -1.569 30.948 32.500 0.028 0.000 1.228 98 K HN 0.636 nan 8.250 nan 0.000 0.432 99 L N -2.356 118.839 121.223 -0.047 0.000 0.606 99 L HA -0.321 4.019 4.340 -0.000 0.000 0.356 99 L C 0.837 177.738 176.870 0.051 0.000 1.005 99 L CA 0.633 55.407 54.840 -0.109 0.000 1.222 99 L CB -1.006 40.988 42.059 -0.109 0.000 0.015 99 L HN 0.100 nan 8.230 nan 0.000 0.100 100 Y N 0.832 121.169 120.300 0.062 0.000 2.654 100 Y HA -0.330 4.220 4.550 -0.000 0.000 0.350 100 Y C 1.770 177.786 175.900 0.193 0.000 1.244 100 Y CA 0.932 59.087 58.100 0.092 0.000 1.383 100 Y CB -0.211 38.268 38.460 0.032 0.000 1.247 100 Y HN 0.612 nan 8.280 nan 0.000 0.711 101 F N -0.685 119.399 119.950 0.224 0.000 3.093 101 F HA -0.269 4.258 4.527 -0.000 0.000 0.283 101 F C 1.193 177.048 175.800 0.092 0.000 0.848 101 F CA -0.038 58.025 58.000 0.105 0.000 1.059 101 F CB -0.757 38.295 39.000 0.085 0.000 1.191 101 F HN 0.384 nan 8.300 nan 0.000 0.514 102 I N -1.029 119.716 120.570 0.292 0.000 3.607 102 I HA -0.023 4.147 4.170 -0.000 0.000 0.303 102 I C 1.556 177.747 176.117 0.124 0.000 1.261 102 I CA 0.457 61.865 61.300 0.180 0.000 1.215 102 I CB -0.758 37.349 38.000 0.179 0.000 1.043 102 I HN 0.229 nan 8.210 nan 0.000 0.465 103 R N 1.738 122.296 120.500 0.098 0.000 2.316 103 R HA -0.208 4.132 4.340 -0.000 0.000 0.257 103 R C 1.763 178.084 176.300 0.035 0.000 1.198 103 R CA 1.452 57.577 56.100 0.041 0.000 1.026 103 R CB -0.393 29.885 30.300 -0.037 0.000 0.872 103 R HN 0.616 nan 8.270 nan 0.000 0.482 104 N N 0.818 119.544 118.700 0.044 0.000 2.231 104 N HA -0.302 4.438 4.740 -0.000 0.000 0.199 104 N C 1.486 177.017 175.510 0.034 0.000 0.965 104 N CA 1.718 54.789 53.050 0.036 0.000 0.919 104 N CB -0.516 37.998 38.487 0.046 0.000 1.067 104 N HN 0.182 nan 8.380 nan 0.000 0.583 105 L N 1.324 122.576 121.223 0.048 0.000 1.981 105 L HA -0.206 4.134 4.340 -0.000 0.000 0.243 105 L C 2.150 179.040 176.870 0.035 0.000 1.088 105 L CA 1.935 56.805 54.840 0.050 0.000 0.849 105 L CB -1.416 40.684 42.059 0.068 0.000 0.914 105 L HN 0.101 nan 8.230 nan 0.000 0.429 106 S N -0.277 115.444 115.700 0.034 0.000 2.448 106 S HA -0.295 4.175 4.470 -0.000 0.000 0.250 106 S C 1.322 175.926 174.600 0.006 0.000 1.088 106 S CA 1.602 59.813 58.200 0.019 0.000 1.058 106 S CB -0.940 62.267 63.200 0.010 0.000 0.873 106 S HN 0.781 nan 8.310 nan 0.000 0.473 107 D N 0.439 120.841 120.400 0.003 0.000 2.128 107 D HA -0.029 4.611 4.640 -0.000 0.000 0.213 107 D C 1.677 177.978 176.300 0.001 0.000 0.983 107 D CA 0.902 54.900 54.000 -0.004 0.000 0.889 107 D CB -0.368 40.427 40.800 -0.008 0.000 1.018 107 D HN 0.245 nan 8.370 nan 0.000 0.448 108 R N 0.457 120.961 120.500 0.007 0.000 2.397 108 R HA 0.104 4.444 4.340 -0.000 0.000 0.241 108 R C 1.121 177.429 176.300 0.013 0.000 0.914 108 R CA 0.073 56.178 56.100 0.007 0.000 1.071 108 R CB 0.098 30.402 30.300 0.007 0.000 1.116 108 R HN 0.213 nan 8.270 nan 0.000 0.524 109 E N 1.555 121.765 120.200 0.018 0.000 2.664 109 E HA -0.309 4.040 4.350 -0.000 0.000 0.227 109 E C -0.030 176.583 176.600 0.021 0.000 0.865 109 E CA 1.874 58.288 56.400 0.024 0.000 1.109 109 E CB -0.545 29.171 29.700 0.028 0.000 1.171 109 E HN 0.195 nan 8.360 nan 0.000 0.511 110 I N 0.400 120.982 120.570 0.020 0.000 7.253 110 I HA -0.240 3.930 4.170 -0.000 0.000 0.126 110 I C 1.184 177.314 176.117 0.022 0.000 1.837 110 I CA 0.518 61.829 61.300 0.017 0.000 2.037 110 I CB -0.452 37.556 38.000 0.014 0.000 3.621 110 I HN 0.377 nan 8.210 nan 0.000 0.169 111 R N 3.598 124.112 120.500 0.024 0.000 2.265 111 R HA -0.304 4.036 4.340 -0.000 0.000 0.256 111 R C 2.020 178.335 176.300 0.025 0.000 1.120 111 R CA 2.493 58.609 56.100 0.027 0.000 0.956 111 R CB -0.351 29.964 30.300 0.025 0.000 0.925 111 R HN 0.589 nan 8.270 nan 0.000 0.448 112 R N 1.123 121.635 120.500 0.021 0.000 2.127 112 R HA -0.156 4.184 4.340 -0.000 0.000 0.228 112 R C 2.185 178.498 176.300 0.021 0.000 1.125 112 R CA 1.987 58.098 56.100 0.019 0.000 0.904 112 R CB -0.586 29.723 30.300 0.016 0.000 0.831 112 R HN 0.359 nan 8.270 nan 0.000 0.431 113 K N 0.717 121.129 120.400 0.020 0.000 2.071 113 K HA -0.235 4.085 4.320 -0.000 0.000 0.217 113 K C 2.299 178.915 176.600 0.027 0.000 1.054 113 K CA 1.972 58.273 56.287 0.022 0.000 0.937 113 K CB -0.673 31.839 32.500 0.021 0.000 0.719 113 K HN 0.163 nan 8.250 nan 0.000 0.454 114 L N 0.706 121.947 121.223 0.030 0.000 1.978 114 L HA -0.327 4.013 4.340 -0.000 0.000 0.235 114 L C 2.665 179.556 176.870 0.035 0.000 1.094 114 L CA 1.811 56.673 54.840 0.037 0.000 0.814 114 L CB -0.764 41.319 42.059 0.039 0.000 0.911 114 L HN 0.281 nan 8.230 nan 0.000 0.442 115 R N -0.301 120.218 120.500 0.031 0.000 2.133 115 R HA -0.242 4.098 4.340 -0.000 0.000 0.247 115 R C 2.310 178.626 176.300 0.027 0.000 1.151 115 R CA 1.424 57.541 56.100 0.029 0.000 0.971 115 R CB -0.725 29.590 30.300 0.024 0.000 0.866 115 R HN 0.549 nan 8.270 nan 0.000 0.447 116 A N 1.394 124.228 122.820 0.025 0.000 1.927 116 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 116 A C 0.334 177.934 177.584 0.025 0.000 1.185 116 A CA 1.640 53.691 52.037 0.023 0.000 0.639 116 A CB -0.506 18.507 19.000 0.021 0.000 0.820 116 A HN 0.471 nan 8.150 nan 0.000 0.451 117 D N 0.000 120.418 120.400 0.031 0.000 6.856 117 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 117 D CA 0.000 54.021 54.000 0.034 0.000 0.868 117 D CB 0.000 40.821 40.800 0.035 0.000 0.688 117 D HN 0.000 nan 8.370 nan 0.000 0.683