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 3l5v_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFALEH 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.341 177.300 0.068 0.000 1.155 1 P CA 0.000 63.106 63.100 0.010 0.000 0.800 1 P CB 0.000 31.687 31.700 -0.022 0.000 0.726 2 M N 2.111 121.792 119.600 0.134 0.000 2.204 2 M HA 0.651 5.130 4.480 -0.002 0.000 0.293 2 M C -2.008 174.458 176.300 0.276 0.000 0.994 2 M CA -0.651 54.744 55.300 0.159 0.000 0.925 2 M CB 1.542 34.190 32.600 0.079 0.000 1.577 2 M HN 0.399 nan 8.290 nan 0.000 0.439 3 F N 6.616 126.608 119.950 0.071 0.000 2.493 3 F HA 0.699 5.230 4.527 0.006 0.000 0.329 3 F C -1.712 174.133 175.800 0.075 0.000 1.126 3 F CA -0.816 57.220 58.000 0.060 0.000 0.937 3 F CB 1.076 40.073 39.000 -0.005 0.000 1.146 3 F HN 0.479 nan 8.300 nan 0.000 0.442 4 I N 7.019 127.222 120.570 -0.612 0.000 2.465 4 I HA 0.482 4.651 4.170 -0.002 0.000 0.291 4 I C -1.042 174.604 176.117 -0.785 0.000 1.014 4 I CA -1.238 59.752 61.300 -0.517 0.000 1.093 4 I CB 1.994 39.865 38.000 -0.215 0.000 1.267 4 I HN 0.444 nan 8.210 nan 0.000 0.431 5 V N 2.657 122.224 119.914 -0.577 0.000 2.409 5 V HA 0.571 4.690 4.120 -0.002 0.000 0.291 5 V C -0.573 175.396 176.094 -0.207 0.000 1.020 5 V CA -0.601 61.493 62.300 -0.344 0.000 0.848 5 V CB 1.418 33.162 31.823 -0.132 0.000 0.990 5 V HN 0.664 nan 8.190 nan 0.000 0.430 6 N N 2.639 121.253 118.700 -0.143 0.000 2.400 6 N HA 0.627 5.366 4.740 -0.002 0.000 0.288 6 N C -0.637 174.851 175.510 -0.036 0.000 1.024 6 N CA -0.227 52.766 53.050 -0.095 0.000 0.894 6 N CB 2.290 40.731 38.487 -0.077 0.000 1.173 6 N HN 0.891 nan 8.380 nan 0.000 0.487 7 T N 0.036 114.574 114.554 -0.026 0.000 2.894 7 T HA 0.170 4.519 4.350 -0.002 0.000 0.309 7 T C 0.289 174.982 174.700 -0.012 0.000 1.208 7 T CA -0.711 61.383 62.100 -0.011 0.000 1.016 7 T CB 0.781 69.644 68.868 -0.010 0.000 1.192 7 T HN 0.577 nan 8.240 nan 0.000 0.491 8 N N 2.167 120.862 118.700 -0.008 0.000 2.461 8 N HA 0.043 4.782 4.740 -0.002 0.000 0.188 8 N C 0.485 175.985 175.510 -0.017 0.000 1.134 8 N CA 0.046 53.091 53.050 -0.008 0.000 0.878 8 N CB -0.392 38.094 38.487 -0.001 0.000 0.972 8 N HN 0.327 nan 8.380 nan 0.000 0.456 9 V N 2.361 122.259 119.914 -0.027 0.000 2.673 9 V HA 0.097 4.215 4.120 -0.002 0.000 0.303 9 V C -1.923 174.151 176.094 -0.034 0.000 1.046 9 V CA -0.932 61.345 62.300 -0.038 0.000 1.126 9 V CB 0.388 32.176 31.823 -0.059 0.000 0.934 9 V HN 0.144 nan 8.190 nan 0.000 0.487 10 P HA 0.132 nan 4.420 nan 0.000 0.269 10 P C 0.662 177.946 177.300 -0.028 0.000 1.215 10 P CA -0.225 62.860 63.100 -0.024 0.000 0.780 10 P CB 0.508 32.195 31.700 -0.022 0.000 0.898 11 R N 2.808 123.299 120.500 -0.015 0.000 2.127 11 R HA -0.184 4.155 4.340 -0.002 0.000 0.238 11 R C 1.783 178.073 176.300 -0.016 0.000 1.134 11 R CA 1.831 57.926 56.100 -0.009 0.000 0.975 11 R CB -0.797 29.507 30.300 0.006 0.000 0.865 11 R HN 0.543 nan 8.270 nan 0.000 0.447 12 A N -0.287 122.522 122.820 -0.017 0.000 2.070 12 A HA -0.082 4.237 4.320 -0.002 0.000 0.220 12 A C 1.922 179.486 177.584 -0.033 0.000 1.159 12 A CA 1.674 53.700 52.037 -0.018 0.000 0.656 12 A CB -0.141 18.850 19.000 -0.015 0.000 0.800 12 A HN 0.374 nan 8.150 nan 0.000 0.453 13 S N -0.781 114.890 115.700 -0.049 0.000 2.558 13 S HA 0.146 4.615 4.470 -0.002 0.000 0.217 13 S C 0.436 174.965 174.600 -0.117 0.000 0.975 13 S CA -0.128 58.028 58.200 -0.072 0.000 0.912 13 S CB 0.040 63.196 63.200 -0.074 0.000 0.776 13 S HN 0.230 nan 8.310 nan 0.000 0.526 14 V N 5.527 125.374 119.914 -0.112 0.000 2.439 14 V HA 0.194 4.313 4.120 -0.002 0.000 0.271 14 V C -1.901 174.135 176.094 -0.097 0.000 1.040 14 V CA -1.702 60.497 62.300 -0.168 0.000 1.002 14 V CB 0.117 31.892 31.823 -0.080 0.000 1.000 14 V HN 0.228 nan 8.190 nan 0.000 0.477 15 P HA 0.223 nan 4.420 nan 0.000 0.278 15 P C -0.575 176.756 177.300 0.052 0.000 1.238 15 P CA -0.620 62.463 63.100 -0.028 0.000 0.794 15 P CB 0.704 32.383 31.700 -0.036 0.000 0.955 16 D N 1.131 121.560 120.400 0.048 0.000 2.583 16 D HA 0.211 4.850 4.640 -0.002 0.000 0.232 16 D C 1.629 177.986 176.300 0.095 0.000 1.128 16 D CA 2.015 56.055 54.000 0.067 0.000 0.859 16 D CB -0.124 40.702 40.800 0.044 0.000 1.169 16 D HN 0.732 nan 8.370 nan 0.000 0.481 17 G N 1.776 110.644 108.800 0.113 0.000 2.213 17 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.226 17 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.226 17 G C 0.876 175.876 174.900 0.166 0.000 0.992 17 G CA 0.118 45.285 45.100 0.113 0.000 0.632 17 G HN 0.456 nan 8.290 nan 0.000 0.511 18 F N 1.473 121.443 119.950 0.033 0.000 2.102 18 F HA 0.201 4.727 4.527 -0.000 0.000 0.298 18 F C 2.571 178.404 175.800 0.056 0.000 1.105 18 F CA 2.079 60.105 58.000 0.043 0.000 1.239 18 F CB -0.439 38.589 39.000 0.047 0.000 0.991 18 F HN 0.190 nan 8.300 nan 0.000 0.474 19 L N -0.852 120.397 121.223 0.044 0.000 2.079 19 L HA -0.253 4.086 4.340 -0.002 0.000 0.210 19 L C 2.457 179.288 176.870 -0.064 0.000 1.081 19 L CA 1.515 56.326 54.840 -0.048 0.000 0.752 19 L CB -0.888 41.197 42.059 0.044 0.000 0.896 19 L HN 0.079 nan 8.230 nan 0.000 0.433 20 S N -0.770 114.919 115.700 -0.017 0.000 2.387 20 S HA -0.198 4.271 4.470 -0.002 0.000 0.226 20 S C 1.860 176.435 174.600 -0.041 0.000 1.026 20 S CA 1.123 59.313 58.200 -0.016 0.000 0.972 20 S CB -0.089 63.117 63.200 0.011 0.000 0.814 20 S HN 0.424 nan 8.310 nan 0.000 0.477 21 E N 1.170 121.340 120.200 -0.049 0.000 2.077 21 E HA -0.118 4.231 4.350 -0.002 0.000 0.193 21 E C 1.918 178.440 176.600 -0.131 0.000 0.989 21 E CA 0.864 57.228 56.400 -0.060 0.000 0.800 21 E CB -0.149 29.546 29.700 -0.008 0.000 0.746 21 E HN 0.412 nan 8.360 nan 0.000 0.452 22 L N 0.279 121.357 121.223 -0.241 0.000 2.046 22 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 22 L C 2.673 179.448 176.870 -0.158 0.000 1.077 22 L CA 1.566 56.249 54.840 -0.262 0.000 0.747 22 L CB -0.588 41.276 42.059 -0.325 0.000 0.896 22 L HN 0.211 nan 8.230 nan 0.000 0.432 23 T N -0.829 113.664 114.554 -0.101 0.000 2.652 23 T HA -0.250 4.099 4.350 -0.002 0.000 0.267 23 T C 1.907 176.573 174.700 -0.056 0.000 1.039 23 T CA 1.487 63.553 62.100 -0.057 0.000 1.153 23 T CB -0.199 68.651 68.868 -0.030 0.000 0.863 23 T HN 0.386 nan 8.240 nan 0.000 0.428 24 Q N 0.212 119.981 119.800 -0.052 0.000 2.079 24 Q HA -0.061 4.278 4.340 -0.002 0.000 0.200 24 Q C 2.683 178.656 176.000 -0.045 0.000 0.974 24 Q CA 0.861 56.641 55.803 -0.037 0.000 0.840 24 Q CB -0.070 28.653 28.738 -0.025 0.000 0.898 24 Q HN 0.401 nan 8.270 nan 0.000 0.430 25 Q N 0.341 120.103 119.800 -0.064 0.000 2.172 25 Q HA -0.030 4.309 4.340 -0.002 0.000 0.200 25 Q C 2.103 178.055 176.000 -0.080 0.000 0.964 25 Q CA 0.900 56.666 55.803 -0.063 0.000 0.855 25 Q CB 0.026 28.722 28.738 -0.071 0.000 0.918 25 Q HN 0.415 nan 8.270 nan 0.000 0.444 26 L N -0.091 121.059 121.223 -0.123 0.000 2.109 26 L HA -0.063 4.276 4.340 -0.002 0.000 0.207 26 L C 2.363 179.176 176.870 -0.096 0.000 1.086 26 L CA 0.780 55.529 54.840 -0.153 0.000 0.760 26 L CB -0.512 41.424 42.059 -0.205 0.000 0.910 26 L HN 0.089 nan 8.230 nan 0.000 0.437 27 A N -0.234 122.549 122.820 -0.061 0.000 1.908 27 A HA -0.310 4.009 4.320 -0.002 0.000 0.218 27 A C 2.227 179.799 177.584 -0.021 0.000 1.181 27 A CA 2.087 54.104 52.037 -0.033 0.000 0.627 27 A CB -0.556 18.433 19.000 -0.018 0.000 0.818 27 A HN 0.474 nan 8.150 nan 0.000 0.445 28 Q N -0.747 119.042 119.800 -0.018 0.000 2.079 28 Q HA -0.038 4.300 4.340 -0.002 0.000 0.200 28 Q C 2.152 178.163 176.000 0.018 0.000 0.974 28 Q CA 1.626 57.428 55.803 -0.003 0.000 0.840 28 Q CB -0.362 28.373 28.738 -0.004 0.000 0.898 28 Q HN 0.585 nan 8.270 nan 0.000 0.430 29 A N 0.026 122.864 122.820 0.030 0.000 1.898 29 A HA -0.159 4.159 4.320 -0.002 0.000 0.216 29 A C 2.214 179.915 177.584 0.195 0.000 1.181 29 A CA 1.931 54.040 52.037 0.120 0.000 0.620 29 A CB -0.934 18.167 19.000 0.169 0.000 0.819 29 A HN 0.636 nan 8.150 nan 0.000 0.442 30 T N -4.741 109.862 114.554 0.083 0.000 3.067 30 T HA 0.378 4.727 4.350 -0.002 0.000 0.257 30 T C 1.503 176.226 174.700 0.038 0.000 1.105 30 T CA 1.142 63.289 62.100 0.078 0.000 1.104 30 T CB 0.013 68.841 68.868 -0.067 0.000 0.925 30 T HN 1.702 nan 8.240 nan 0.000 0.498 31 G N 1.694 110.503 108.800 0.015 0.000 2.162 31 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.260 31 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.260 31 G C 0.037 174.921 174.900 -0.026 0.000 0.976 31 G CA 0.155 45.253 45.100 -0.004 0.000 0.655 31 G HN 0.610 nan 8.290 nan 0.000 0.533 32 K N 1.027 121.405 120.400 -0.037 0.000 2.144 32 K HA 0.443 4.761 4.320 -0.002 0.000 0.270 32 K C -2.282 174.310 176.600 -0.013 0.000 1.005 32 K CA -1.950 54.302 56.287 -0.058 0.000 0.932 32 K CB 1.240 33.688 32.500 -0.087 0.000 1.021 32 K HN 0.132 nan 8.250 nan 0.000 0.462 33 P HA 0.048 nan 4.420 nan 0.000 0.268 33 P C -1.977 175.376 177.300 0.088 0.000 1.204 33 P CA -1.153 61.996 63.100 0.081 0.000 0.768 33 P CB 0.167 31.969 31.700 0.169 0.000 0.842 34 P HA -0.170 nan 4.420 nan 0.000 0.219 34 P C 1.236 178.540 177.300 0.007 0.000 1.146 34 P CA 1.503 64.614 63.100 0.018 0.000 0.808 34 P CB 0.063 31.766 31.700 0.004 0.000 0.779 35 Q N -1.417 118.380 119.800 -0.006 0.000 2.297 35 Q HA -0.137 4.202 4.340 -0.002 0.000 0.208 35 Q C 1.250 177.102 176.000 -0.247 0.000 0.981 35 Q CA 1.336 57.065 55.803 -0.123 0.000 0.876 35 Q CB -0.778 27.852 28.738 -0.181 0.000 0.921 35 Q HN 0.438 nan 8.270 nan 0.000 0.446 36 Y N -0.944 119.316 120.300 -0.067 0.000 2.467 36 Y HA 0.184 4.731 4.550 -0.005 0.000 0.250 36 Y C 0.001 175.846 175.900 -0.092 0.000 1.155 36 Y CA -0.547 57.481 58.100 -0.121 0.000 1.249 36 Y CB 0.861 39.196 38.460 -0.208 0.000 1.146 36 Y HN -0.019 nan 8.280 nan 0.000 0.524 37 I N 1.245 121.845 120.570 0.051 0.000 2.342 37 I HA 0.387 4.556 4.170 -0.002 0.000 0.291 37 I C 0.318 176.456 176.117 0.034 0.000 1.010 37 I CA -0.652 60.667 61.300 0.032 0.000 1.308 37 I CB 0.505 38.510 38.000 0.008 0.000 1.400 37 I HN -0.026 nan 8.210 nan 0.000 0.488 38 A N 7.226 130.080 122.820 0.056 0.000 2.330 38 A HA 0.807 5.126 4.320 -0.002 0.000 0.327 38 A C -0.456 177.189 177.584 0.101 0.000 1.155 38 A CA -0.491 51.584 52.037 0.063 0.000 0.803 38 A CB 1.652 20.689 19.000 0.061 0.000 1.208 38 A HN 0.583 nan 8.150 nan 0.000 0.477 39 V N 0.034 120.007 119.914 0.099 0.000 2.876 39 V HA 0.780 4.899 4.120 -0.002 0.000 0.312 39 V C -0.672 175.519 176.094 0.162 0.000 1.085 39 V CA -0.546 61.843 62.300 0.148 0.000 0.945 39 V CB 1.611 33.507 31.823 0.121 0.000 1.017 39 V HN 1.088 nan 8.190 nan 0.000 0.428 40 H N 1.688 120.764 119.070 0.010 0.000 3.096 40 H HA 0.733 5.288 4.556 -0.003 0.000 0.335 40 H C -2.159 173.155 175.328 -0.024 0.000 0.990 40 H CA -0.561 55.481 56.048 -0.009 0.000 1.393 40 H CB 2.255 31.999 29.762 -0.030 0.000 1.742 40 H HN 0.719 nan 8.280 nan 0.000 0.501 41 V N 6.139 126.137 119.914 0.139 0.000 2.448 41 V HA 0.267 4.386 4.120 -0.002 0.000 0.295 41 V C -0.365 175.723 176.094 -0.010 0.000 1.025 41 V CA -0.713 61.614 62.300 0.045 0.000 0.859 41 V CB 1.660 33.610 31.823 0.212 0.000 0.988 41 V HN 0.530 nan 8.190 nan 0.000 0.431 42 V N 7.376 127.223 119.914 -0.112 0.000 2.305 42 V HA 0.384 4.502 4.120 -0.002 0.000 0.275 42 V C -2.180 173.892 176.094 -0.037 0.000 1.020 42 V CA -1.347 60.901 62.300 -0.088 0.000 0.811 42 V CB 1.395 33.107 31.823 -0.184 0.000 1.031 42 V HN 0.709 nan 8.190 nan 0.000 0.439 43 P HA 0.380 nan 4.420 nan 0.000 0.284 43 P C -0.234 177.062 177.300 -0.005 0.000 1.292 43 P CA -0.066 63.030 63.100 -0.006 0.000 0.800 43 P CB 0.804 32.503 31.700 -0.001 0.000 1.188 44 D N -2.763 117.632 120.400 -0.008 0.000 2.945 44 D HA -0.112 4.527 4.640 -0.002 0.000 0.225 44 D C -0.112 176.187 176.300 -0.003 0.000 1.158 44 D CA 1.012 55.009 54.000 -0.005 0.000 0.805 44 D CB -0.837 39.963 40.800 -0.000 0.000 1.098 44 D HN 0.392 nan 8.370 nan 0.000 0.426 45 Q N 0.039 119.836 119.800 -0.005 0.000 2.299 45 Q HA 0.371 4.710 4.340 -0.002 0.000 0.246 45 Q C 0.378 176.380 176.000 0.003 0.000 0.935 45 Q CA -0.603 55.199 55.803 -0.002 0.000 0.887 45 Q CB 1.219 29.953 28.738 -0.006 0.000 1.223 45 Q HN 0.244 nan 8.270 nan 0.000 0.439 46 L N 4.725 125.951 121.223 0.005 0.000 2.334 46 L HA 0.292 4.631 4.340 -0.002 0.000 0.286 46 L C -0.581 176.296 176.870 0.012 0.000 1.108 46 L CA 0.505 55.349 54.840 0.008 0.000 0.875 46 L CB -0.505 41.559 42.059 0.007 0.000 1.246 46 L HN 0.613 nan 8.230 nan 0.000 0.439 47 M N 3.512 123.122 119.600 0.017 0.000 2.622 47 M HA 0.971 5.450 4.480 -0.002 0.000 0.276 47 M C -1.343 174.978 176.300 0.036 0.000 1.265 47 M CA -0.736 54.580 55.300 0.027 0.000 0.850 47 M CB 2.044 34.665 32.600 0.034 0.000 1.720 47 M HN 0.327 nan 8.290 nan 0.000 0.465 48 A N 1.168 124.014 122.820 0.044 0.000 2.498 48 A HA 0.901 5.220 4.320 -0.002 0.000 0.298 48 A C -2.230 175.410 177.584 0.094 0.000 1.075 48 A CA -0.534 51.540 52.037 0.061 0.000 0.714 48 A CB 1.819 20.839 19.000 0.032 0.000 1.299 48 A HN 0.836 nan 8.150 nan 0.000 0.407 49 F N 1.382 121.304 119.950 -0.046 0.000 2.499 49 F HA 0.547 5.073 4.527 -0.001 0.000 0.333 49 F C 1.010 176.776 175.800 -0.056 0.000 1.138 49 F CA 0.432 58.387 58.000 -0.076 0.000 0.945 49 F CB 1.765 40.685 39.000 -0.132 0.000 1.181 49 F HN 1.477 nan 8.300 nan 0.000 0.435 50 G N 3.189 111.954 108.800 -0.059 0.000 2.179 50 G HA2 -0.003 3.956 3.960 -0.002 0.000 0.257 50 G HA3 -0.003 3.956 3.960 -0.002 0.000 0.257 50 G C 1.112 176.032 174.900 0.033 0.000 1.010 50 G CA 0.608 45.722 45.100 0.023 0.000 0.736 50 G HN 2.189 nan 8.290 nan 0.000 0.513 51 G N -1.901 106.909 108.800 0.018 0.000 2.179 51 G HA2 0.038 3.997 3.960 -0.002 0.000 0.260 51 G HA3 0.038 3.997 3.960 -0.002 0.000 0.260 51 G C 0.510 175.429 174.900 0.032 0.000 0.977 51 G CA 1.440 46.551 45.100 0.019 0.000 0.641 51 G HN 2.213 nan 8.290 nan 0.000 0.533 52 S N -0.265 115.468 115.700 0.055 0.000 2.509 52 S HA 0.676 5.145 4.470 -0.002 0.000 0.297 52 S C 1.186 175.816 174.600 0.049 0.000 1.118 52 S CA 0.706 58.934 58.200 0.047 0.000 1.074 52 S CB 1.578 64.808 63.200 0.049 0.000 1.038 52 S HN 1.299 nan 8.310 nan 0.000 0.498 53 S N 2.555 118.272 115.700 0.028 0.000 2.582 53 S HA 0.282 4.751 4.470 -0.002 0.000 0.234 53 S C 0.181 174.786 174.600 0.009 0.000 0.961 53 S CA -0.566 57.647 58.200 0.022 0.000 0.953 53 S CB -0.163 63.046 63.200 0.014 0.000 0.800 53 S HN 0.705 nan 8.310 nan 0.000 0.471 54 E N 2.945 123.147 120.200 0.003 0.000 2.442 54 E HA 0.206 4.554 4.350 -0.002 0.000 0.260 54 E C -2.556 174.027 176.600 -0.027 0.000 1.148 54 E CA -1.910 54.480 56.400 -0.016 0.000 0.976 54 E CB -0.422 29.263 29.700 -0.024 0.000 0.967 54 E HN 0.192 nan 8.360 nan 0.000 0.454 55 P HA -0.060 nan 4.420 nan 0.000 0.262 55 P C -0.512 176.739 177.300 -0.081 0.000 1.182 55 P CA 0.342 63.410 63.100 -0.052 0.000 0.761 55 P CB 0.265 31.931 31.700 -0.057 0.000 0.795 56 C N 1.342 120.603 119.300 -0.065 0.000 3.318 56 C HA 0.955 5.414 4.460 -0.002 0.000 0.322 56 C C -1.078 173.889 174.990 -0.039 0.000 1.398 56 C CA -1.080 57.878 59.018 -0.100 0.000 1.339 56 C CB 1.246 28.958 27.740 -0.047 0.000 1.668 56 C HN 0.645 nan 8.230 nan 0.000 0.462 57 A N 0.855 123.657 122.820 -0.030 0.000 2.520 57 A HA 0.832 5.151 4.320 -0.002 0.000 0.298 57 A C -1.514 176.113 177.584 0.071 0.000 1.051 57 A CA -0.481 51.569 52.037 0.021 0.000 0.690 57 A CB 1.011 20.028 19.000 0.028 0.000 1.281 57 A HN 1.083 nan 8.150 nan 0.000 0.402 58 L N 1.494 122.758 121.223 0.068 0.000 2.325 58 L HA 0.586 4.925 4.340 -0.002 0.000 0.281 58 L C -0.753 176.127 176.870 0.017 0.000 1.004 58 L CA -0.511 54.389 54.840 0.099 0.000 0.823 58 L CB 1.474 43.596 42.059 0.105 0.000 1.236 58 L HN 0.769 nan 8.230 nan 0.000 0.415 59 C N 0.854 120.165 119.300 0.017 0.000 2.848 59 C HA 0.829 5.288 4.460 -0.002 0.000 0.317 59 C C 0.084 175.028 174.990 -0.077 0.000 1.260 59 C CA -0.676 58.280 59.018 -0.103 0.000 1.656 59 C CB 2.150 29.858 27.740 -0.054 0.000 2.174 59 C HN 0.802 nan 8.230 nan 0.000 0.479 60 S N 0.610 116.237 115.700 -0.121 0.000 2.541 60 S HA 0.760 5.229 4.470 -0.002 0.000 0.280 60 S C -1.446 173.215 174.600 0.103 0.000 1.112 60 S CA -0.411 57.799 58.200 0.017 0.000 0.925 60 S CB 1.651 64.979 63.200 0.214 0.000 1.067 60 S HN 0.617 nan 8.310 nan 0.000 0.479 61 L N 3.301 124.565 121.223 0.068 0.000 2.376 61 L HA 0.609 4.948 4.340 -0.002 0.000 0.275 61 L C -1.614 175.363 176.870 0.178 0.000 0.987 61 L CA -0.166 54.814 54.840 0.233 0.000 0.828 61 L CB 0.941 43.130 42.059 0.218 0.000 1.249 61 L HN 0.727 nan 8.230 nan 0.000 0.409 62 H N 2.496 121.700 119.070 0.224 0.000 2.459 62 H HA 0.812 5.366 4.556 -0.003 0.000 0.332 62 H C -0.682 174.711 175.328 0.109 0.000 1.094 62 H CA -0.319 55.851 56.048 0.203 0.000 1.224 62 H CB 1.874 31.709 29.762 0.121 0.000 1.449 62 H HN 0.583 nan 8.280 nan 0.000 0.484 63 S N 2.186 118.001 115.700 0.191 0.000 2.541 63 S HA 0.418 4.887 4.470 -0.002 0.000 0.271 63 S C -0.918 173.708 174.600 0.043 0.000 1.133 63 S CA -0.811 57.432 58.200 0.071 0.000 0.876 63 S CB 0.721 63.942 63.200 0.034 0.000 1.105 63 S HN 0.565 nan 8.310 nan 0.000 0.470 64 I N 4.475 125.016 120.570 -0.048 0.000 2.311 64 I HA 0.466 4.635 4.170 -0.002 0.000 0.297 64 I C 1.101 177.186 176.117 -0.053 0.000 1.131 64 I CA 0.582 61.844 61.300 -0.063 0.000 1.289 64 I CB -0.459 37.438 38.000 -0.172 0.000 1.446 64 I HN 1.002 nan 8.210 nan 0.000 0.524 65 G N 5.430 114.228 108.800 -0.004 0.000 2.760 65 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.246 65 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.246 65 G C 0.252 175.166 174.900 0.024 0.000 1.359 65 G CA -0.702 44.399 45.100 0.001 0.000 0.861 65 G HN 0.580 nan 8.290 nan 0.000 0.541 66 K N -2.090 118.327 120.400 0.028 0.000 3.160 66 K HA -0.169 4.150 4.320 -0.002 0.000 0.280 66 K C 0.384 177.068 176.600 0.141 0.000 1.154 66 K CA 1.663 57.994 56.287 0.073 0.000 0.822 66 K CB -1.605 30.955 32.500 0.099 0.000 1.239 66 K HN 0.891 nan 8.250 nan 0.000 0.489 67 I N 0.328 120.944 120.570 0.076 0.000 2.436 67 I HA 0.661 4.830 4.170 -0.002 0.000 0.289 67 I C 0.933 177.032 176.117 -0.030 0.000 1.010 67 I CA -0.081 61.257 61.300 0.063 0.000 1.098 67 I CB 1.721 39.773 38.000 0.087 0.000 1.266 67 I HN 0.285 nan 8.210 nan 0.000 0.434 68 G N 3.148 111.881 108.800 -0.112 0.000 2.322 68 G HA2 0.393 4.352 3.960 -0.002 0.000 0.295 68 G HA3 0.393 4.352 3.960 -0.002 0.000 0.295 68 G C 0.391 175.186 174.900 -0.176 0.000 1.369 68 G CA -0.101 44.927 45.100 -0.119 0.000 0.821 68 G HN 0.694 nan 8.290 nan 0.000 0.536 69 G N 0.202 108.922 108.800 -0.133 0.000 2.628 69 G HA2 0.114 4.073 3.960 -0.002 0.000 0.217 69 G HA3 0.114 4.073 3.960 -0.002 0.000 0.217 69 G C 2.068 176.864 174.900 -0.174 0.000 1.240 69 G CA 2.975 47.996 45.100 -0.133 0.000 0.792 69 G HN 1.724 nan 8.290 nan 0.000 0.593 70 A N -0.209 122.512 122.820 -0.166 0.000 1.930 70 A HA -0.003 4.316 4.320 -0.002 0.000 0.217 70 A C 2.375 179.789 177.584 -0.283 0.000 1.175 70 A CA 1.916 53.845 52.037 -0.180 0.000 0.627 70 A CB -0.377 18.539 19.000 -0.139 0.000 0.815 70 A HN 0.513 nan 8.150 nan 0.000 0.443 71 Q N -0.285 119.301 119.800 -0.358 0.000 2.079 71 Q HA -0.159 4.180 4.340 -0.002 0.000 0.200 71 Q C 1.713 177.128 176.000 -0.974 0.000 0.974 71 Q CA 1.458 56.880 55.803 -0.633 0.000 0.840 71 Q CB -0.213 28.206 28.738 -0.531 0.000 0.898 71 Q HN 0.610 nan 8.270 nan 0.000 0.430 72 N N 0.528 118.821 118.700 -0.680 0.000 2.244 72 N HA -0.094 4.645 4.740 -0.002 0.000 0.183 72 N C 1.501 176.747 175.510 -0.440 0.000 1.016 72 N CA 0.962 53.563 53.050 -0.749 0.000 0.866 72 N CB -0.115 37.918 38.487 -0.756 0.000 0.980 72 N HN 0.189 nan 8.380 nan 0.000 0.430 73 R N 0.003 120.327 120.500 -0.294 0.000 2.092 73 R HA 0.008 4.347 4.340 -0.002 0.000 0.231 73 R C 2.212 178.437 176.300 -0.126 0.000 1.119 73 R CA 1.064 57.078 56.100 -0.144 0.000 0.970 73 R CB -0.331 29.901 30.300 -0.114 0.000 0.864 73 R HN 0.141 nan 8.270 nan 0.000 0.440 74 S N -0.114 115.448 115.700 -0.230 0.000 2.368 74 S HA -0.129 4.340 4.470 -0.002 0.000 0.224 74 S C 1.706 176.275 174.600 -0.052 0.000 1.029 74 S CA 0.953 59.051 58.200 -0.170 0.000 0.988 74 S CB -0.153 62.898 63.200 -0.250 0.000 0.838 74 S HN 0.278 nan 8.310 nan 0.000 0.462 75 Y N 2.037 122.297 120.300 -0.067 0.000 2.224 75 Y HA 0.003 4.547 4.550 -0.010 0.000 0.289 75 Y C 3.026 178.971 175.900 0.074 0.000 1.146 75 Y CA 0.814 58.911 58.100 -0.006 0.000 1.182 75 Y CB -1.206 37.270 38.460 0.026 0.000 0.983 75 Y HN 0.244 nan 8.280 nan 0.000 0.524 76 S N -0.381 115.471 115.700 0.253 0.000 2.387 76 S HA -0.159 4.310 4.470 -0.002 0.000 0.226 76 S C 2.063 176.742 174.600 0.132 0.000 1.026 76 S CA 1.173 59.516 58.200 0.239 0.000 0.972 76 S CB -0.158 63.177 63.200 0.224 0.000 0.814 76 S HN 0.414 nan 8.310 nan 0.000 0.477 77 K N 0.913 121.361 120.400 0.080 0.000 2.026 77 K HA -0.105 4.214 4.320 -0.002 0.000 0.208 77 K C 2.171 178.802 176.600 0.051 0.000 1.048 77 K CA 1.172 57.489 56.287 0.050 0.000 0.929 77 K CB -0.282 32.230 32.500 0.020 0.000 0.713 77 K HN 0.236 nan 8.250 nan 0.000 0.439 78 L N 1.356 122.613 121.223 0.057 0.000 1.994 78 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 78 L C 1.966 178.853 176.870 0.028 0.000 1.071 78 L CA 1.607 56.470 54.840 0.039 0.000 0.745 78 L CB -0.328 41.757 42.059 0.042 0.000 0.892 78 L HN 0.218 nan 8.230 nan 0.000 0.431 79 L N -1.691 119.552 121.223 0.034 0.000 2.095 79 L HA -0.191 4.148 4.340 -0.002 0.000 0.204 79 L C 2.578 179.504 176.870 0.092 0.000 1.080 79 L CA 1.001 55.849 54.840 0.014 0.000 0.759 79 L CB -0.666 41.380 42.059 -0.022 0.000 0.914 79 L HN 0.360 nan 8.230 nan 0.000 0.439 80 C N 0.149 119.507 119.300 0.097 0.000 2.425 80 C HA -0.098 4.361 4.460 -0.002 0.000 0.277 80 C C 2.895 177.924 174.990 0.066 0.000 1.280 80 C CA 0.885 59.953 59.018 0.083 0.000 1.744 80 C CB -1.519 26.262 27.740 0.068 0.000 1.989 80 C HN 0.706 nan 8.230 nan 0.000 0.491 81 G N 0.337 109.172 108.800 0.058 0.000 2.418 81 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.217 81 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.217 81 G C 1.554 176.495 174.900 0.069 0.000 1.158 81 G CA 0.614 45.744 45.100 0.049 0.000 0.771 81 G HN 0.526 nan 8.290 nan 0.000 0.545 82 L N -0.163 121.116 121.223 0.093 0.000 2.093 82 L HA 0.068 4.407 4.340 -0.002 0.000 0.208 82 L C 2.861 179.862 176.870 0.217 0.000 1.085 82 L CA 0.413 55.349 54.840 0.160 0.000 0.755 82 L CB -0.311 41.843 42.059 0.157 0.000 0.904 82 L HN 0.177 nan 8.230 nan 0.000 0.435 83 L N -0.607 120.731 121.223 0.191 0.000 2.141 83 L HA -0.145 4.194 4.340 -0.002 0.000 0.209 83 L C 2.824 179.725 176.870 0.052 0.000 1.094 83 L CA 0.959 55.893 54.840 0.156 0.000 0.763 83 L CB -0.648 41.501 42.059 0.150 0.000 0.908 83 L HN 0.230 nan 8.230 nan 0.000 0.437 84 A N -0.147 122.698 122.820 0.042 0.000 1.872 84 A HA -0.228 4.091 4.320 -0.002 0.000 0.214 84 A C 2.277 179.863 177.584 0.004 0.000 1.187 84 A CA 1.634 53.676 52.037 0.008 0.000 0.614 84 A CB -0.437 18.567 19.000 0.007 0.000 0.826 84 A HN 0.428 nan 8.150 nan 0.000 0.442 85 E N -0.887 119.328 120.200 0.025 0.000 2.072 85 E HA -0.190 4.159 4.350 -0.002 0.000 0.191 85 E C 2.097 178.697 176.600 0.001 0.000 0.985 85 E CA 0.917 57.329 56.400 0.019 0.000 0.801 85 E CB 0.026 29.750 29.700 0.040 0.000 0.750 85 E HN 0.332 nan 8.360 nan 0.000 0.452 86 R N -0.288 120.211 120.500 -0.002 0.000 2.128 86 R HA 0.140 4.479 4.340 -0.002 0.000 0.211 86 R C 2.081 178.260 176.300 -0.202 0.000 1.067 86 R CA 0.530 56.575 56.100 -0.092 0.000 1.010 86 R CB -0.069 30.172 30.300 -0.098 0.000 0.922 86 R HN 0.278 nan 8.270 nan 0.000 0.457 87 L N 0.239 121.354 121.223 -0.180 0.000 2.766 87 L HA 0.305 4.644 4.340 -0.002 0.000 0.242 87 L C 0.051 176.861 176.870 -0.100 0.000 1.136 87 L CA -0.182 54.548 54.840 -0.182 0.000 0.933 87 L CB 0.306 42.248 42.059 -0.195 0.000 1.241 87 L HN 0.036 nan 8.230 nan 0.000 0.522 88 R N 0.799 121.257 120.500 -0.069 0.000 3.531 88 R HA -0.132 4.207 4.340 -0.002 0.000 0.280 88 R C -0.345 175.923 176.300 -0.053 0.000 1.130 88 R CA 0.610 56.679 56.100 -0.052 0.000 0.757 88 R CB -2.312 27.957 30.300 -0.052 0.000 1.218 88 R HN 0.332 nan 8.270 nan 0.000 0.454 89 I N 0.635 121.175 120.570 -0.051 0.000 2.331 89 I HA 0.103 4.272 4.170 -0.002 0.000 0.292 89 I C 1.146 177.222 176.117 -0.069 0.000 0.998 89 I CA -0.309 60.952 61.300 -0.064 0.000 1.267 89 I CB 1.782 39.748 38.000 -0.057 0.000 1.386 89 I HN 0.001 nan 8.210 nan 0.000 0.476 90 S N 7.112 122.753 115.700 -0.098 0.000 2.533 90 S HA 0.151 4.620 4.470 -0.002 0.000 0.282 90 S C -1.453 173.072 174.600 -0.126 0.000 1.304 90 S CA -1.015 57.123 58.200 -0.102 0.000 1.063 90 S CB 0.850 63.978 63.200 -0.119 0.000 0.881 90 S HN 0.373 nan 8.310 nan 0.000 0.493 91 P HA -0.116 nan 4.420 nan 0.000 0.218 91 P C 0.609 177.841 177.300 -0.114 0.000 1.148 91 P CA 1.087 64.149 63.100 -0.064 0.000 0.822 91 P CB -0.056 31.632 31.700 -0.020 0.000 0.784 92 D N -1.495 118.816 120.400 -0.148 0.000 2.336 92 D HA -0.074 4.565 4.640 -0.002 0.000 0.229 92 D C 0.911 176.914 176.300 -0.496 0.000 1.061 92 D CA 0.357 54.246 54.000 -0.186 0.000 0.875 92 D CB -0.561 40.181 40.800 -0.098 0.000 0.904 92 D HN 0.164 nan 8.370 nan 0.000 0.525 93 R N -0.056 120.053 120.500 -0.650 0.000 2.662 93 R HA 0.327 4.666 4.340 -0.002 0.000 0.396 93 R C -0.886 174.859 176.300 -0.925 0.000 1.096 93 R CA -0.265 55.056 56.100 -1.299 0.000 1.081 93 R CB 1.476 31.307 30.300 -0.781 0.000 1.382 93 R HN -0.007 nan 8.270 nan 0.000 0.580 94 V N 1.302 120.901 119.914 -0.525 0.000 2.540 94 V HA 0.388 4.507 4.120 -0.002 0.000 0.302 94 V C -1.011 175.119 176.094 0.060 0.000 1.035 94 V CA -0.872 61.337 62.300 -0.151 0.000 0.873 94 V CB 1.844 33.653 31.823 -0.023 0.000 0.992 94 V HN 0.079 nan 8.190 nan 0.000 0.428 95 Y N 4.346 124.760 120.300 0.190 0.000 2.393 95 Y HA 0.681 5.230 4.550 -0.003 0.000 0.341 95 Y C 0.013 175.944 175.900 0.052 0.000 0.988 95 Y CA -1.729 56.463 58.100 0.153 0.000 1.078 95 Y CB 1.898 40.460 38.460 0.170 0.000 1.203 95 Y HN 0.442 nan 8.280 nan 0.000 0.453 96 I N 4.109 124.772 120.570 0.156 0.000 2.410 96 I HA 0.300 4.469 4.170 -0.002 0.000 0.286 96 I C -0.659 175.265 176.117 -0.322 0.000 1.009 96 I CA -0.776 60.461 61.300 -0.104 0.000 1.111 96 I CB 1.212 39.092 38.000 -0.202 0.000 1.262 96 I HN 0.459 nan 8.210 nan 0.000 0.443 97 N N 5.731 124.245 118.700 -0.310 0.000 2.444 97 N HA 0.296 5.035 4.740 -0.002 0.000 0.271 97 N C -1.169 173.928 175.510 -0.687 0.000 1.069 97 N CA -0.175 52.615 53.050 -0.434 0.000 0.965 97 N CB 0.955 39.266 38.487 -0.295 0.000 1.092 97 N HN 0.332 nan 8.380 nan 0.000 0.476 98 Y N 1.781 121.813 120.300 -0.445 0.000 2.330 98 Y HA 0.329 4.877 4.550 -0.002 0.000 0.336 98 Y C -0.442 175.093 175.900 -0.608 0.000 1.036 98 Y CA -0.486 57.406 58.100 -0.346 0.000 1.125 98 Y CB 0.874 39.268 38.460 -0.110 0.000 1.194 98 Y HN 0.369 nan 8.280 nan 0.000 0.469 99 Y N 1.389 121.674 120.300 -0.025 0.000 2.326 99 Y HA 0.220 4.768 4.550 -0.003 0.000 0.329 99 Y C -0.450 175.472 175.900 0.037 0.000 0.973 99 Y CA -1.467 56.598 58.100 -0.059 0.000 1.162 99 Y CB 1.323 39.626 38.460 -0.262 0.000 1.147 99 Y HN 0.497 nan 8.280 nan 0.000 0.456 100 D N 4.424 124.928 120.400 0.173 0.000 2.393 100 D HA 0.176 4.815 4.640 -0.002 0.000 0.232 100 D C -0.514 175.869 176.300 0.139 0.000 1.192 100 D CA -0.109 53.969 54.000 0.130 0.000 0.882 100 D CB 0.500 41.348 40.800 0.081 0.000 1.038 100 D HN 0.309 nan 8.370 nan 0.000 0.499 101 M N 2.650 122.335 119.600 0.141 0.000 2.216 101 M HA 0.183 4.662 4.480 -0.002 0.000 0.356 101 M C 0.557 176.909 176.300 0.086 0.000 1.205 101 M CA -0.465 54.914 55.300 0.132 0.000 1.122 101 M CB 0.796 33.484 32.600 0.146 0.000 1.571 101 M HN 0.313 nan 8.290 nan 0.000 0.464 102 N N 1.199 119.951 118.700 0.087 0.000 2.530 102 N HA 0.209 4.948 4.740 -0.002 0.000 0.273 102 N C 0.593 176.157 175.510 0.091 0.000 1.173 102 N CA 0.169 53.264 53.050 0.075 0.000 0.967 102 N CB 1.445 39.976 38.487 0.073 0.000 1.109 102 N HN 0.732 nan 8.380 nan 0.000 0.453 103 A N 3.751 126.623 122.820 0.088 0.000 1.978 103 A HA -0.131 4.188 4.320 -0.002 0.000 0.220 103 A C 1.981 179.677 177.584 0.187 0.000 1.170 103 A CA 1.956 54.078 52.037 0.141 0.000 0.636 103 A CB -0.642 18.433 19.000 0.125 0.000 0.810 103 A HN 0.790 nan 8.150 nan 0.000 0.448 104 A N -0.454 122.446 122.820 0.133 0.000 2.119 104 A HA -0.066 4.253 4.320 -0.002 0.000 0.217 104 A C 1.450 179.098 177.584 0.107 0.000 1.153 104 A CA 1.220 53.327 52.037 0.116 0.000 0.692 104 A CB -0.557 18.499 19.000 0.093 0.000 0.799 104 A HN 0.703 nan 8.150 nan 0.000 0.458 105 N N -0.766 118.002 118.700 0.113 0.000 2.238 105 N HA 0.261 5.000 4.740 -0.002 0.000 0.222 105 N C -1.155 174.425 175.510 0.117 0.000 1.133 105 N CA -0.189 52.920 53.050 0.097 0.000 0.854 105 N CB 1.096 39.633 38.487 0.083 0.000 1.041 105 N HN 0.136 nan 8.380 nan 0.000 0.510 106 V N 0.841 120.861 119.914 0.177 0.000 2.407 106 V HA 0.488 4.607 4.120 -0.002 0.000 0.291 106 V C 0.521 176.754 176.094 0.232 0.000 1.018 106 V CA -0.998 61.443 62.300 0.234 0.000 0.842 106 V CB 1.377 33.414 31.823 0.357 0.000 0.996 106 V HN 0.109 nan 8.190 nan 0.000 0.426 107 G N 3.162 112.055 108.800 0.155 0.000 2.395 107 G HA2 0.518 4.477 3.960 -0.002 0.000 0.283 107 G HA3 0.518 4.477 3.960 -0.002 0.000 0.283 107 G C -1.474 173.534 174.900 0.180 0.000 1.178 107 G CA -0.258 44.903 45.100 0.102 0.000 0.837 107 G HN 0.832 nan 8.290 nan 0.000 0.518 108 W N 2.341 123.536 121.300 -0.174 0.000 3.818 108 W HA 0.379 5.041 4.660 0.002 0.000 0.283 108 W C -0.075 176.328 176.519 -0.193 0.000 1.265 108 W CA -0.894 56.343 57.345 -0.180 0.000 1.226 108 W CB 0.451 29.726 29.460 -0.308 0.000 1.281 108 W HN 0.797 nan 8.180 nan 0.000 0.539 109 N N 5.253 123.449 118.700 -0.841 0.000 2.725 109 N HA -0.295 4.444 4.740 -0.002 0.000 0.251 109 N C 0.235 175.461 175.510 -0.474 0.000 1.031 109 N CA 1.423 53.921 53.050 -0.919 0.000 0.720 109 N CB -0.765 36.701 38.487 -1.701 0.000 0.930 109 N HN 0.802 nan 8.380 nan 0.000 0.543 110 N N -1.922 116.603 118.700 -0.292 0.000 2.936 110 N HA -0.170 4.569 4.740 -0.002 0.000 0.236 110 N C -0.278 175.148 175.510 -0.140 0.000 0.930 110 N CA 1.515 54.456 53.050 -0.182 0.000 0.966 110 N CB -1.146 37.236 38.487 -0.174 0.000 1.090 110 N HN 0.621 nan 8.380 nan 0.000 0.592 111 S N -1.797 113.810 115.700 -0.154 0.000 3.341 111 S HA 0.730 5.199 4.470 -0.002 0.000 0.326 111 S C -0.348 174.200 174.600 -0.086 0.000 1.178 111 S CA 0.457 58.597 58.200 -0.100 0.000 1.002 111 S CB 1.341 64.482 63.200 -0.097 0.000 1.385 111 S HN 0.364 nan 8.310 nan 0.000 0.710 112 T N -1.085 113.429 114.554 -0.068 0.000 2.724 112 T HA 0.635 4.984 4.350 -0.002 0.000 0.274 112 T C -0.239 174.389 174.700 -0.121 0.000 0.984 112 T CA -0.385 61.682 62.100 -0.055 0.000 1.024 112 T CB 0.285 69.182 68.868 0.048 0.000 1.320 112 T HN 0.318 nan 8.240 nan 0.000 0.555 113 F N 0.851 120.876 119.950 0.126 0.000 2.773 113 F HA 0.521 5.049 4.527 0.001 0.000 0.304 113 F C 1.557 177.390 175.800 0.054 0.000 1.129 113 F CA -0.443 57.611 58.000 0.090 0.000 1.378 113 F CB -0.135 38.884 39.000 0.031 0.000 1.095 113 F HN 0.711 nan 8.300 nan 0.000 0.565 114 A N 0.956 123.878 122.820 0.169 0.000 2.621 114 A HA 0.529 4.847 4.320 -0.002 0.000 0.329 114 A C 0.507 178.130 177.584 0.065 0.000 1.458 114 A CA -0.205 51.900 52.037 0.113 0.000 1.052 114 A CB -0.502 18.564 19.000 0.110 0.000 1.142 114 A HN 0.456 nan 8.150 nan 0.000 0.523 115 L N 0.851 122.100 121.223 0.043 0.000 2.808 115 L HA 0.207 4.546 4.340 -0.002 0.000 0.246 115 L C 1.198 178.039 176.870 -0.048 0.000 1.153 115 L CA 0.116 54.962 54.840 0.011 0.000 0.956 115 L CB 0.226 42.304 42.059 0.031 0.000 1.270 115 L HN 0.524 nan 8.230 nan 0.000 0.528 116 E N -1.122 119.007 120.200 -0.119 0.000 2.276 116 E HA 0.136 4.485 4.350 -0.002 0.000 0.193 116 E C 0.281 176.560 176.600 -0.535 0.000 0.983 116 E CA 0.692 56.883 56.400 -0.347 0.000 0.861 116 E CB 0.393 29.804 29.700 -0.482 0.000 0.817 116 E HN 0.302 nan 8.360 nan 0.000 0.485 117 H N 0.000 119.086 119.070 0.027 0.000 2.539 117 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 117 H CA 0.000 56.061 56.048 0.021 0.000 1.023 117 H CB 0.000 29.775 29.762 0.021 0.000 1.292 117 H HN 0.000 nan 8.280 nan 0.000 0.496