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 1p28_1_A DATA FIRST_RESID -1 DATA SEQUENCE NSSTQSYKDA MGPLVREcMG SVSATEDDFK TVLNRNPLES RTAQcLLAcA DATA SEQUENCE LDKVGLISPE GAIYTGDDLM PVMNRLYGFN DFKTVMKAKA VNDcANQVNG DATA SEQUENCE AYPDRcDLIK NFTDcVRNS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.526 175.510 0.026 0.000 1.280 -1 N CA 0.000 53.059 53.050 0.015 0.000 0.885 -1 N CB 0.000 38.490 38.487 0.005 0.000 1.341 0 S N 1.066 116.783 115.700 0.028 0.000 2.371 0 S HA -0.002 4.451 4.470 -0.028 0.000 0.224 0 S C 1.498 176.141 174.600 0.072 0.000 1.029 0 S CA 1.692 59.917 58.200 0.042 0.000 0.978 0 S CB 0.123 63.344 63.200 0.035 0.000 0.833 0 S HN 0.584 nan 8.310 nan 0.000 0.466 1 S N 0.656 116.399 115.700 0.072 0.000 2.383 1 S HA -0.062 4.391 4.470 -0.028 0.000 0.227 1 S C 1.963 176.683 174.600 0.199 0.000 1.026 1 S CA 1.535 59.831 58.200 0.160 0.000 0.981 1 S CB -0.666 62.547 63.200 0.021 0.000 0.818 1 S HN 0.627 nan 8.310 nan 0.000 0.472 2 T N 1.720 116.333 114.554 0.099 0.000 2.684 2 T HA -0.163 4.170 4.350 -0.028 0.000 0.267 2 T C 1.975 176.746 174.700 0.119 0.000 1.036 2 T CA 1.648 63.801 62.100 0.089 0.000 1.148 2 T CB -0.341 68.548 68.868 0.035 0.000 0.863 2 T HN 0.297 nan 8.240 nan 0.000 0.436 3 Q N 1.460 121.312 119.800 0.087 0.000 2.050 3 Q HA -0.099 4.224 4.340 -0.028 0.000 0.202 3 Q C 2.449 178.491 176.000 0.071 0.000 0.980 3 Q CA 2.232 58.077 55.803 0.070 0.000 0.840 3 Q CB -0.492 28.275 28.738 0.048 0.000 0.898 3 Q HN 0.621 nan 8.270 nan 0.000 0.424 4 S N -1.073 114.676 115.700 0.082 0.000 2.383 4 S HA -0.194 4.259 4.470 -0.028 0.000 0.227 4 S C 1.982 176.574 174.600 -0.014 0.000 1.026 4 S CA 0.977 59.197 58.200 0.033 0.000 0.981 4 S CB -0.956 62.269 63.200 0.041 0.000 0.818 4 S HN 0.560 nan 8.310 nan 0.000 0.472 5 Y N 2.733 122.972 120.300 -0.102 0.000 2.128 5 Y HA -0.140 4.415 4.550 0.008 0.000 0.284 5 Y C 2.323 178.157 175.900 -0.110 0.000 1.154 5 Y CA 1.984 59.978 58.100 -0.176 0.000 1.149 5 Y CB -0.273 38.148 38.460 -0.065 0.000 0.976 5 Y HN 0.176 nan 8.280 nan 0.000 0.505 6 K N -0.139 120.298 120.400 0.061 0.000 2.057 6 K HA -0.180 4.123 4.320 -0.028 0.000 0.207 6 K C 1.640 178.199 176.600 -0.068 0.000 1.049 6 K CA 1.537 57.812 56.287 -0.019 0.000 0.931 6 K CB -0.218 32.309 32.500 0.046 0.000 0.714 6 K HN 0.389 nan 8.250 nan 0.000 0.440 7 D N 0.776 121.147 120.400 -0.048 0.000 2.104 7 D HA -0.160 4.463 4.640 -0.028 0.000 0.194 7 D C 1.859 178.109 176.300 -0.084 0.000 0.994 7 D CA 1.522 55.496 54.000 -0.044 0.000 0.830 7 D CB -0.148 40.634 40.800 -0.030 0.000 0.959 7 D HN 0.234 nan 8.370 nan 0.000 0.452 8 A N 0.437 123.166 122.820 -0.152 0.000 1.898 8 A HA -0.041 4.262 4.320 -0.028 0.000 0.214 8 A C 2.147 179.606 177.584 -0.208 0.000 1.183 8 A CA 0.949 52.880 52.037 -0.177 0.000 0.622 8 A CB -0.159 18.706 19.000 -0.225 0.000 0.824 8 A HN 0.055 nan 8.150 nan 0.000 0.444 9 M N -0.613 118.789 119.600 -0.330 0.000 2.394 9 M HA 0.049 4.512 4.480 -0.028 0.000 0.266 9 M C 2.284 178.488 176.300 -0.159 0.000 1.098 9 M CA 1.059 56.156 55.300 -0.339 0.000 1.149 9 M CB -1.613 30.583 32.600 -0.674 0.000 1.369 9 M HN 0.452 nan 8.290 nan 0.000 0.450 10 G N 2.201 110.944 108.800 -0.095 0.000 2.529 10 G HA2 -0.224 3.719 3.960 -0.028 0.000 0.219 10 G HA3 -0.224 3.719 3.960 -0.028 0.000 0.219 10 G C -1.025 173.978 174.900 0.171 0.000 1.177 10 G CA 0.749 45.911 45.100 0.104 0.000 0.773 10 G HN 0.331 nan 8.290 nan 0.000 0.573 11 P HA 0.005 nan 4.420 nan 0.000 0.218 11 P C 2.012 179.333 177.300 0.033 0.000 1.149 11 P CA 0.673 63.798 63.100 0.041 0.000 0.817 11 P CB -0.088 31.615 31.700 0.005 0.000 0.785 12 L N -1.511 119.718 121.223 0.010 0.000 2.072 12 L HA -0.101 4.222 4.340 -0.028 0.000 0.205 12 L C 2.329 179.219 176.870 0.033 0.000 1.079 12 L CA 1.139 55.979 54.840 0.001 0.000 0.752 12 L CB -1.211 40.825 42.059 -0.038 0.000 0.906 12 L HN -0.144 nan 8.230 nan 0.000 0.436 13 V N -0.128 119.826 119.914 0.066 0.000 2.295 13 V HA -0.244 3.859 4.120 -0.028 0.000 0.246 13 V C 2.747 178.955 176.094 0.190 0.000 1.049 13 V CA 1.566 63.944 62.300 0.130 0.000 1.024 13 V CB -0.682 31.221 31.823 0.133 0.000 0.648 13 V HN 0.414 nan 8.190 nan 0.000 0.447 14 R N 0.152 120.775 120.500 0.205 0.000 2.083 14 R HA -0.198 4.126 4.340 -0.028 0.000 0.237 14 R C 2.215 178.531 176.300 0.027 0.000 1.137 14 R CA 1.703 57.839 56.100 0.061 0.000 0.951 14 R CB -0.597 29.687 30.300 -0.027 0.000 0.851 14 R HN 0.637 nan 8.270 nan 0.000 0.434 15 E N -0.248 119.968 120.200 0.027 0.000 2.160 15 E HA -0.185 4.148 4.350 -0.028 0.000 0.195 15 E C 1.889 178.499 176.600 0.017 0.000 0.991 15 E CA 1.249 57.656 56.400 0.012 0.000 0.810 15 E CB -0.066 29.639 29.700 0.009 0.000 0.742 15 E HN 0.305 nan 8.360 nan 0.000 0.466 16 c N 0.024 118.643 118.600 0.032 0.000 2.563 16 c HA 0.120 4.673 4.570 -0.028 0.000 0.268 16 c C 2.401 176.512 174.090 0.034 0.000 1.365 16 c CA -0.173 56.174 56.329 0.030 0.000 1.754 16 c CB -0.600 41.931 42.510 0.035 0.000 1.932 16 c HN 0.454 nan 8.230 nan 0.000 0.536 17 M N 0.998 120.624 119.600 0.043 0.000 2.065 17 M HA -0.089 4.374 4.480 -0.028 0.000 0.259 17 M C 2.429 178.743 176.300 0.024 0.000 1.069 17 M CA 2.261 57.587 55.300 0.043 0.000 1.110 17 M CB -0.825 31.799 32.600 0.040 0.000 1.328 17 M HN 0.553 nan 8.290 nan 0.000 0.405 18 G N -0.164 108.643 108.800 0.012 0.000 2.442 18 G HA2 -0.258 3.685 3.960 -0.028 0.000 0.219 18 G HA3 -0.258 3.685 3.960 -0.028 0.000 0.219 18 G C 1.588 176.493 174.900 0.009 0.000 1.141 18 G CA 1.331 46.435 45.100 0.006 0.000 0.763 18 G HN 0.582 nan 8.290 nan 0.000 0.554 19 S N 0.221 115.927 115.700 0.011 0.000 2.442 19 S HA -0.071 4.382 4.470 -0.028 0.000 0.236 19 S C 1.897 176.504 174.600 0.012 0.000 1.007 19 S CA 1.659 59.865 58.200 0.010 0.000 0.965 19 S CB -0.227 62.979 63.200 0.010 0.000 0.773 19 S HN 0.871 nan 8.310 nan 0.000 0.504 20 V N -3.236 116.688 119.914 0.016 0.000 3.276 20 V HA 0.489 4.592 4.120 -0.028 0.000 0.319 20 V C 0.427 176.532 176.094 0.018 0.000 1.427 20 V CA -0.061 62.249 62.300 0.017 0.000 1.102 20 V CB -0.813 31.023 31.823 0.021 0.000 1.020 20 V HN 0.347 nan 8.190 nan 0.000 0.456 21 S N 0.451 116.160 115.700 0.016 0.000 3.581 21 S HA -0.181 4.272 4.470 -0.028 0.000 0.354 21 S C 0.846 175.458 174.600 0.020 0.000 1.059 21 S CA 0.652 58.861 58.200 0.014 0.000 1.060 21 S CB -1.979 61.228 63.200 0.011 0.000 0.908 21 S HN 1.854 nan 8.310 nan 0.000 0.475 22 A N 1.545 124.382 122.820 0.028 0.000 2.483 22 A HA 0.532 4.836 4.320 -0.028 0.000 0.238 22 A C 0.997 178.604 177.584 0.039 0.000 1.070 22 A CA 0.547 52.609 52.037 0.042 0.000 0.770 22 A CB 0.218 19.257 19.000 0.064 0.000 1.008 22 A HN 0.885 nan 8.150 nan 0.000 0.497 23 T N -0.954 113.628 114.554 0.046 0.000 2.897 23 T HA 0.400 4.733 4.350 -0.028 0.000 0.278 23 T C 0.878 175.620 174.700 0.070 0.000 0.981 23 T CA 0.248 62.373 62.100 0.041 0.000 0.973 23 T CB 0.954 69.844 68.868 0.035 0.000 1.092 23 T HN 0.601 nan 8.240 nan 0.000 0.543 24 E N 0.238 120.469 120.200 0.052 0.000 2.110 24 E HA -0.140 4.193 4.350 -0.028 0.000 0.193 24 E C 1.452 178.143 176.600 0.151 0.000 0.988 24 E CA 1.538 57.987 56.400 0.081 0.000 0.804 24 E CB -0.560 29.158 29.700 0.029 0.000 0.745 24 E HN 0.678 nan 8.360 nan 0.000 0.458 25 D N 0.354 120.812 120.400 0.097 0.000 2.144 25 D HA -0.132 4.491 4.640 -0.028 0.000 0.199 25 D C 1.258 177.612 176.300 0.090 0.000 0.984 25 D CA 1.098 55.151 54.000 0.087 0.000 0.834 25 D CB -0.246 40.585 40.800 0.052 0.000 0.955 25 D HN 0.273 nan 8.370 nan 0.000 0.465 26 D N -0.253 120.203 120.400 0.094 0.000 2.117 26 D HA -0.145 4.478 4.640 -0.028 0.000 0.198 26 D C 1.881 178.246 176.300 0.108 0.000 0.982 26 D CA 0.371 54.419 54.000 0.081 0.000 0.828 26 D CB -0.454 40.391 40.800 0.074 0.000 0.967 26 D HN 0.218 nan 8.370 nan 0.000 0.464 27 F N 2.154 122.112 119.950 0.013 0.000 2.091 27 F HA -0.215 4.288 4.527 -0.041 0.000 0.299 27 F C 2.082 177.897 175.800 0.024 0.000 1.103 27 F CA 1.604 59.614 58.000 0.015 0.000 1.228 27 F CB 0.015 39.020 39.000 0.008 0.000 0.984 27 F HN -0.194 nan 8.300 nan 0.000 0.477 28 K N -0.535 119.908 120.400 0.071 0.000 2.097 28 K HA -0.120 4.183 4.320 -0.028 0.000 0.205 28 K C 2.004 178.555 176.600 -0.083 0.000 1.050 28 K CA 1.747 58.010 56.287 -0.040 0.000 0.938 28 K CB -0.518 32.038 32.500 0.093 0.000 0.718 28 K HN 0.258 nan 8.250 nan 0.000 0.442 29 T N 0.970 115.502 114.554 -0.035 0.000 2.684 29 T HA -0.127 4.206 4.350 -0.028 0.000 0.267 29 T C 1.968 176.638 174.700 -0.050 0.000 1.036 29 T CA 1.341 63.423 62.100 -0.030 0.000 1.148 29 T CB -0.145 68.719 68.868 -0.006 0.000 0.863 29 T HN -0.043 nan 8.240 nan 0.000 0.436 30 V N 1.027 120.897 119.914 -0.074 0.000 2.379 30 V HA -0.050 4.053 4.120 -0.028 0.000 0.245 30 V C 2.367 178.435 176.094 -0.044 0.000 1.044 30 V CA 1.124 63.393 62.300 -0.051 0.000 1.036 30 V CB -0.555 31.233 31.823 -0.059 0.000 0.664 30 V HN 0.305 nan 8.190 nan 0.000 0.453 31 L N 0.613 121.705 121.223 -0.219 0.000 2.141 31 L HA -0.070 4.253 4.340 -0.028 0.000 0.209 31 L C 1.966 178.828 176.870 -0.013 0.000 1.094 31 L CA 1.786 56.510 54.840 -0.192 0.000 0.763 31 L CB -0.650 41.104 42.059 -0.508 0.000 0.908 31 L HN 0.314 nan 8.230 nan 0.000 0.437 32 N N 0.420 119.089 118.700 -0.052 0.000 2.461 32 N HA 0.012 4.735 4.740 -0.028 0.000 0.188 32 N C -0.016 175.457 175.510 -0.062 0.000 1.134 32 N CA 0.163 53.191 53.050 -0.036 0.000 0.878 32 N CB 0.066 38.531 38.487 -0.036 0.000 0.972 32 N HN 0.250 nan 8.380 nan 0.000 0.456 33 R N 0.199 120.659 120.500 -0.066 0.000 3.422 33 R HA -0.132 4.191 4.340 -0.028 0.000 0.267 33 R C -0.715 175.530 176.300 -0.091 0.000 1.074 33 R CA 0.214 56.239 56.100 -0.124 0.000 0.718 33 R CB -1.923 28.211 30.300 -0.276 0.000 1.157 33 R HN 0.241 nan 8.270 nan 0.000 0.440 34 N N 1.106 119.771 118.700 -0.058 0.000 2.424 34 N HA 0.236 4.959 4.740 -0.028 0.000 0.257 34 N C -2.272 173.211 175.510 -0.044 0.000 1.250 34 N CA -1.675 51.346 53.050 -0.048 0.000 0.946 34 N CB 0.348 38.815 38.487 -0.033 0.000 1.175 34 N HN -0.075 nan 8.380 nan 0.000 0.477 35 P HA 0.091 nan 4.420 nan 0.000 0.266 35 P C -0.424 176.860 177.300 -0.027 0.000 1.195 35 P CA 0.217 63.294 63.100 -0.038 0.000 0.768 35 P CB 0.423 32.101 31.700 -0.036 0.000 0.838 36 L N 3.391 124.599 121.223 -0.024 0.000 2.352 36 L HA 0.224 4.547 4.340 -0.028 0.000 0.272 36 L C 0.946 177.807 176.870 -0.016 0.000 1.109 36 L CA 0.234 55.065 54.840 -0.015 0.000 0.952 36 L CB -0.215 41.839 42.059 -0.008 0.000 1.314 36 L HN 0.390 nan 8.230 nan 0.000 0.427 37 E N 0.739 120.932 120.200 -0.013 0.000 2.451 37 E HA 0.059 4.392 4.350 -0.028 0.000 0.194 37 E C 0.210 176.806 176.600 -0.006 0.000 1.027 37 E CA -0.173 56.220 56.400 -0.012 0.000 0.914 37 E CB 0.658 30.351 29.700 -0.012 0.000 1.054 37 E HN 0.572 nan 8.360 nan 0.000 0.461 38 S N -0.546 115.152 115.700 -0.003 0.000 2.542 38 S HA 0.370 4.823 4.470 -0.028 0.000 0.293 38 S C 0.516 175.117 174.600 0.001 0.000 1.089 38 S CA -0.972 57.228 58.200 0.001 0.000 0.961 38 S CB 2.757 65.960 63.200 0.006 0.000 1.062 38 S HN 0.095 nan 8.310 nan 0.000 0.483 39 R N 1.124 121.625 120.500 0.002 0.000 2.105 39 R HA -0.092 4.231 4.340 -0.028 0.000 0.239 39 R C 1.692 177.996 176.300 0.007 0.000 1.135 39 R CA 2.367 58.468 56.100 0.003 0.000 0.967 39 R CB -1.086 29.216 30.300 0.005 0.000 0.861 39 R HN 0.828 nan 8.270 nan 0.000 0.442 40 T N 0.389 114.950 114.554 0.011 0.000 2.684 40 T HA -0.153 4.181 4.350 -0.028 0.000 0.267 40 T C 1.794 176.506 174.700 0.020 0.000 1.036 40 T CA 1.486 63.596 62.100 0.016 0.000 1.148 40 T CB -0.364 68.515 68.868 0.019 0.000 0.863 40 T HN 0.493 nan 8.240 nan 0.000 0.436 41 A N 1.283 124.113 122.820 0.017 0.000 1.902 41 A HA -0.183 4.120 4.320 -0.028 0.000 0.217 41 A C 2.278 179.872 177.584 0.016 0.000 1.181 41 A CA 1.670 53.718 52.037 0.018 0.000 0.623 41 A CB -0.674 18.333 19.000 0.011 0.000 0.818 41 A HN 0.577 nan 8.150 nan 0.000 0.443 42 Q N -1.043 118.762 119.800 0.010 0.000 2.050 42 Q HA -0.189 4.134 4.340 -0.028 0.000 0.202 42 Q C 2.292 178.300 176.000 0.013 0.000 0.980 42 Q CA 1.782 57.589 55.803 0.008 0.000 0.840 42 Q CB -0.458 28.276 28.738 -0.006 0.000 0.898 42 Q HN 0.745 nan 8.270 nan 0.000 0.424 43 c N 0.094 118.702 118.600 0.012 0.000 2.435 43 c HA -0.060 4.493 4.570 -0.028 0.000 0.279 43 c C 2.529 176.631 174.090 0.019 0.000 1.321 43 c CA 0.084 56.422 56.329 0.014 0.000 1.752 43 c CB -0.858 41.659 42.510 0.013 0.000 1.959 43 c HN 0.484 nan 8.230 nan 0.000 0.500 44 L N 0.777 122.015 121.223 0.025 0.000 2.027 44 L HA -0.056 4.267 4.340 -0.028 0.000 0.206 44 L C 2.260 179.149 176.870 0.031 0.000 1.074 44 L CA 1.739 56.599 54.840 0.033 0.000 0.745 44 L CB -0.949 41.137 42.059 0.044 0.000 0.898 44 L HN 0.258 nan 8.230 nan 0.000 0.433 45 L N -0.120 121.123 121.223 0.033 0.000 2.083 45 L HA -0.075 4.248 4.340 -0.028 0.000 0.209 45 L C 2.466 179.360 176.870 0.040 0.000 1.083 45 L CA 2.040 56.907 54.840 0.044 0.000 0.752 45 L CB -1.070 41.030 42.059 0.068 0.000 0.899 45 L HN 0.291 nan 8.230 nan 0.000 0.433 46 A N -1.301 121.536 122.820 0.030 0.000 1.902 46 A HA -0.275 4.028 4.320 -0.028 0.000 0.217 46 A C 2.551 180.138 177.584 0.006 0.000 1.181 46 A CA 1.657 53.703 52.037 0.015 0.000 0.623 46 A CB -1.613 17.390 19.000 0.006 0.000 0.818 46 A HN 0.689 nan 8.150 nan 0.000 0.443 47 c N -0.575 118.031 118.600 0.010 0.000 2.432 47 c HA 0.053 4.606 4.570 -0.028 0.000 0.277 47 c C 3.132 177.225 174.090 0.005 0.000 1.249 47 c CA 1.417 57.750 56.329 0.007 0.000 1.725 47 c CB -1.322 41.196 42.510 0.013 0.000 2.028 47 c HN 0.673 nan 8.230 nan 0.000 0.477 48 A N 0.102 122.926 122.820 0.007 0.000 1.930 48 A HA 0.003 4.306 4.320 -0.028 0.000 0.217 48 A C 2.205 179.780 177.584 -0.014 0.000 1.175 48 A CA 1.661 53.694 52.037 -0.007 0.000 0.627 48 A CB -0.639 18.352 19.000 -0.015 0.000 0.815 48 A HN 0.696 nan 8.150 nan 0.000 0.443 49 L N -0.763 120.461 121.223 0.001 0.000 2.156 49 L HA -0.143 4.181 4.340 -0.028 0.000 0.208 49 L C 2.318 179.186 176.870 -0.002 0.000 1.095 49 L CA 1.468 56.311 54.840 0.006 0.000 0.770 49 L CB -0.478 41.596 42.059 0.024 0.000 0.914 49 L HN 0.438 nan 8.230 nan 0.000 0.439 50 D N 0.307 120.702 120.400 -0.009 0.000 2.097 50 D HA -0.196 4.427 4.640 -0.028 0.000 0.195 50 D C 2.140 178.444 176.300 0.006 0.000 0.989 50 D CA 1.253 55.249 54.000 -0.007 0.000 0.827 50 D CB 0.202 40.994 40.800 -0.013 0.000 0.966 50 D HN -0.040 nan 8.370 nan 0.000 0.456 51 K N 0.109 120.508 120.400 -0.001 0.000 2.103 51 K HA -0.069 4.234 4.320 -0.028 0.000 0.207 51 K C 2.043 178.640 176.600 -0.004 0.000 1.048 51 K CA 0.453 56.739 56.287 -0.002 0.000 0.930 51 K CB -0.720 31.776 32.500 -0.008 0.000 0.716 51 K HN 0.185 nan 8.250 nan 0.000 0.444 52 V N 0.196 120.104 119.914 -0.011 0.000 3.306 52 V HA 0.011 4.114 4.120 -0.028 0.000 0.264 52 V C 1.011 177.112 176.094 0.012 0.000 1.149 52 V CA 1.443 63.732 62.300 -0.018 0.000 1.143 52 V CB -0.188 31.605 31.823 -0.049 0.000 0.767 52 V HN 0.639 nan 8.190 nan 0.000 0.476 53 G N -0.462 108.363 108.800 0.041 0.000 2.138 53 G HA2 -0.201 3.742 3.960 -0.028 0.000 0.193 53 G HA3 -0.201 3.742 3.960 -0.028 0.000 0.193 53 G C 0.421 175.436 174.900 0.192 0.000 0.998 53 G CA 0.272 45.428 45.100 0.093 0.000 0.668 53 G HN 0.430 nan 8.290 nan 0.000 0.516 54 L N 0.704 122.008 121.223 0.135 0.000 2.509 54 L HA 0.485 4.808 4.340 -0.028 0.000 0.222 54 L C 0.947 177.840 176.870 0.038 0.000 1.123 54 L CA 0.591 55.521 54.840 0.150 0.000 0.856 54 L CB 0.057 42.139 42.059 0.038 0.000 0.985 54 L HN 0.302 nan 8.230 nan 0.000 0.456 55 I N 0.011 120.550 120.570 -0.051 0.000 2.378 55 I HA 0.264 4.417 4.170 -0.028 0.000 0.291 55 I C 0.537 176.428 176.117 -0.377 0.000 0.992 55 I CA -0.352 60.798 61.300 -0.250 0.000 1.154 55 I CB 1.317 39.231 38.000 -0.142 0.000 1.315 55 I HN 0.114 nan 8.210 nan 0.000 0.448 56 S N 6.765 122.035 115.700 -0.718 0.000 2.624 56 S HA 0.349 4.802 4.470 -0.028 0.000 0.263 56 S C -1.790 172.680 174.600 -0.218 0.000 1.287 56 S CA -0.831 56.984 58.200 -0.641 0.000 0.990 56 S CB 1.040 63.796 63.200 -0.741 0.000 0.950 56 S HN 0.430 nan 8.310 nan 0.000 0.561 57 P HA -0.096 nan 4.420 nan 0.000 0.219 57 P C 1.001 178.268 177.300 -0.055 0.000 1.146 57 P CA 1.091 64.166 63.100 -0.041 0.000 0.808 57 P CB -0.058 31.642 31.700 0.000 0.000 0.779 58 E N -1.072 119.083 120.200 -0.076 0.000 2.465 58 E HA 0.140 4.473 4.350 -0.028 0.000 0.191 58 E C 1.058 177.611 176.600 -0.077 0.000 1.053 58 E CA 0.594 56.956 56.400 -0.062 0.000 0.869 58 E CB -0.900 28.772 29.700 -0.046 0.000 0.977 58 E HN 0.201 nan 8.360 nan 0.000 0.483 59 G N 0.655 109.389 108.800 -0.110 0.000 2.132 59 G HA2 -0.196 3.747 3.960 -0.028 0.000 0.228 59 G HA3 -0.196 3.747 3.960 -0.028 0.000 0.228 59 G C 0.295 175.118 174.900 -0.127 0.000 1.000 59 G CA 0.075 45.112 45.100 -0.105 0.000 0.693 59 G HN 0.710 nan 8.290 nan 0.000 0.515 60 A N -0.548 122.160 122.820 -0.187 0.000 2.294 60 A HA 0.853 5.156 4.320 -0.028 0.000 0.330 60 A C 0.409 177.815 177.584 -0.297 0.000 1.133 60 A CA -0.716 51.206 52.037 -0.192 0.000 0.836 60 A CB 0.815 19.720 19.000 -0.158 0.000 1.190 60 A HN 0.735 nan 8.150 nan 0.000 0.492 61 I N 1.708 122.125 120.570 -0.255 0.000 2.471 61 I HA 0.092 4.245 4.170 -0.028 0.000 0.286 61 I C -0.544 175.462 176.117 -0.183 0.000 1.079 61 I CA -0.066 61.055 61.300 -0.299 0.000 1.398 61 I CB 0.206 37.942 38.000 -0.440 0.000 1.403 61 I HN 0.541 nan 8.210 nan 0.000 0.530 62 Y N 4.788 125.036 120.300 -0.087 0.000 2.578 62 Y HA 0.111 4.637 4.550 -0.041 0.000 0.339 62 Y C 1.161 177.053 175.900 -0.013 0.000 1.231 62 Y CA -0.118 57.960 58.100 -0.037 0.000 1.461 62 Y CB 0.499 38.946 38.460 -0.020 0.000 1.323 62 Y HN 0.585 nan 8.280 nan 0.000 0.590 63 T N -0.849 113.836 114.554 0.219 0.000 2.907 63 T HA 0.729 5.062 4.350 -0.028 0.000 0.290 63 T C 0.570 175.331 174.700 0.102 0.000 1.066 63 T CA -0.394 61.785 62.100 0.132 0.000 1.012 63 T CB 1.568 70.495 68.868 0.098 0.000 1.184 63 T HN 1.161 nan 8.240 nan 0.000 0.522 64 G N 1.527 110.372 108.800 0.075 0.000 2.611 64 G HA2 -0.324 3.619 3.960 -0.028 0.000 0.301 64 G HA3 -0.324 3.619 3.960 -0.028 0.000 0.301 64 G C 0.492 175.408 174.900 0.026 0.000 1.233 64 G CA 0.783 45.910 45.100 0.045 0.000 0.993 64 G HN 0.806 nan 8.290 nan 0.000 0.553 65 D N 1.020 121.420 120.400 -0.000 0.000 2.218 65 D HA -0.003 4.620 4.640 -0.028 0.000 0.204 65 D C 1.954 178.220 176.300 -0.056 0.000 0.976 65 D CA 1.382 55.367 54.000 -0.025 0.000 0.853 65 D CB -0.283 40.496 40.800 -0.036 0.000 0.939 65 D HN 0.461 nan 8.370 nan 0.000 0.481 66 D N 0.043 120.390 120.400 -0.089 0.000 2.312 66 D HA -0.077 4.547 4.640 -0.028 0.000 0.211 66 D C 2.058 178.268 176.300 -0.150 0.000 0.964 66 D CA 0.088 53.934 54.000 -0.256 0.000 0.877 66 D CB 0.156 40.656 40.800 -0.499 0.000 0.924 66 D HN 0.178 nan 8.370 nan 0.000 0.515 67 L N 0.480 121.712 121.223 0.014 0.000 2.313 67 L HA -0.032 4.291 4.340 -0.028 0.000 0.214 67 L C 1.904 178.832 176.870 0.096 0.000 1.119 67 L CA 0.938 55.834 54.840 0.092 0.000 0.809 67 L CB -0.250 41.889 42.059 0.133 0.000 0.933 67 L HN -0.158 nan 8.230 nan 0.000 0.449 68 M N 0.092 119.732 119.600 0.066 0.000 2.117 68 M HA -0.062 4.401 4.480 -0.028 0.000 0.262 68 M C -0.079 176.292 176.300 0.118 0.000 1.065 68 M CA 1.602 56.968 55.300 0.111 0.000 1.114 68 M CB -2.420 30.206 32.600 0.044 0.000 1.361 68 M HN 0.138 nan 8.290 nan 0.000 0.408 69 P HA -0.068 nan 4.420 nan 0.000 0.216 69 P C 1.990 179.319 177.300 0.048 0.000 1.150 69 P CA 1.022 64.144 63.100 0.037 0.000 0.837 69 P CB -0.126 31.566 31.700 -0.012 0.000 0.786 70 V N -0.787 119.160 119.914 0.055 0.000 2.307 70 V HA -0.240 3.863 4.120 -0.028 0.000 0.245 70 V C 2.414 178.546 176.094 0.064 0.000 1.045 70 V CA 1.689 64.020 62.300 0.052 0.000 1.024 70 V CB -1.103 30.768 31.823 0.080 0.000 0.651 70 V HN 0.081 nan 8.190 nan 0.000 0.449 71 M N 0.111 119.801 119.600 0.149 0.000 2.159 71 M HA -0.133 4.330 4.480 -0.028 0.000 0.263 71 M C 2.041 178.403 176.300 0.103 0.000 1.063 71 M CA 1.503 56.915 55.300 0.187 0.000 1.110 71 M CB -1.537 31.247 32.600 0.307 0.000 1.374 71 M HN 0.414 nan 8.290 nan 0.000 0.411 72 N N 0.147 118.952 118.700 0.175 0.000 2.244 72 N HA -0.142 4.581 4.740 -0.028 0.000 0.183 72 N C 1.832 177.361 175.510 0.033 0.000 1.016 72 N CA 0.988 54.124 53.050 0.144 0.000 0.866 72 N CB -0.284 38.311 38.487 0.180 0.000 0.980 72 N HN 0.336 nan 8.380 nan 0.000 0.430 73 R N 0.947 121.444 120.500 -0.005 0.000 2.075 73 R HA 0.098 4.421 4.340 -0.028 0.000 0.232 73 R C 2.162 178.378 176.300 -0.140 0.000 1.126 73 R CA 0.838 56.904 56.100 -0.057 0.000 0.963 73 R CB -0.202 30.064 30.300 -0.056 0.000 0.858 73 R HN 0.135 nan 8.270 nan 0.000 0.435 74 L N -1.494 119.583 121.223 -0.243 0.000 2.127 74 L HA -0.018 4.305 4.340 -0.028 0.000 0.203 74 L C 1.354 177.868 176.870 -0.593 0.000 1.080 74 L CA 1.154 55.678 54.840 -0.527 0.000 0.768 74 L CB -0.075 41.474 42.059 -0.849 0.000 0.924 74 L HN 0.286 nan 8.230 nan 0.000 0.444 75 Y N -1.449 118.814 120.300 -0.062 0.000 2.640 75 Y HA 0.394 4.937 4.550 -0.011 0.000 0.274 75 Y C 1.461 177.263 175.900 -0.163 0.000 1.164 75 Y CA 0.081 58.107 58.100 -0.124 0.000 1.189 75 Y CB -0.051 38.278 38.460 -0.218 0.000 1.333 75 Y HN 0.113 nan 8.280 nan 0.000 0.494 76 G N 1.268 110.040 108.800 -0.046 0.000 2.894 76 G HA2 -0.299 3.644 3.960 -0.028 0.000 0.247 76 G HA3 -0.299 3.644 3.960 -0.028 0.000 0.247 76 G C -0.765 173.964 174.900 -0.286 0.000 1.442 76 G CA -0.153 44.921 45.100 -0.044 0.000 0.897 76 G HN 0.219 nan 8.290 nan 0.000 0.550 77 F N 0.985 120.977 119.950 0.069 0.000 2.739 77 F HA 0.349 4.859 4.527 -0.027 0.000 0.345 77 F C 1.341 177.170 175.800 0.049 0.000 1.373 77 F CA -0.720 57.309 58.000 0.048 0.000 1.160 77 F CB 0.743 39.763 39.000 0.033 0.000 1.137 77 F HN 0.286 nan 8.300 nan 0.000 0.524 78 N N -0.109 118.667 118.700 0.127 0.000 2.416 78 N HA -0.020 4.703 4.740 -0.028 0.000 0.177 78 N C -0.217 175.355 175.510 0.103 0.000 1.036 78 N CA 0.732 53.846 53.050 0.108 0.000 0.901 78 N CB 0.166 38.697 38.487 0.074 0.000 0.976 78 N HN 0.234 nan 8.380 nan 0.000 0.444 79 D N -0.706 119.740 120.400 0.077 0.000 2.256 79 D HA 0.088 4.711 4.640 -0.028 0.000 0.246 79 D C 0.568 176.938 176.300 0.117 0.000 1.042 79 D CA -0.633 53.417 54.000 0.083 0.000 0.841 79 D CB 1.509 42.322 40.800 0.021 0.000 1.223 79 D HN -0.110 nan 8.370 nan 0.000 0.470 80 F N 2.487 122.454 119.950 0.029 0.000 2.216 80 F HA -0.161 4.351 4.527 -0.025 0.000 0.300 80 F C 2.332 178.140 175.800 0.014 0.000 1.085 80 F CA 1.416 59.440 58.000 0.039 0.000 1.326 80 F CB 0.158 39.173 39.000 0.026 0.000 1.027 80 F HN 0.334 nan 8.300 nan 0.000 0.497 81 K N -0.903 119.497 120.400 0.001 0.000 2.211 81 K HA -0.154 4.149 4.320 -0.028 0.000 0.204 81 K C 1.589 178.047 176.600 -0.238 0.000 1.047 81 K CA 1.921 58.138 56.287 -0.117 0.000 0.935 81 K CB -0.955 31.502 32.500 -0.072 0.000 0.728 81 K HN 0.182 nan 8.250 nan 0.000 0.452 82 T N 1.014 115.420 114.554 -0.248 0.000 2.867 82 T HA -0.051 4.282 4.350 -0.028 0.000 0.268 82 T C 1.959 176.564 174.700 -0.158 0.000 1.057 82 T CA 1.082 62.980 62.100 -0.337 0.000 1.136 82 T CB -0.158 68.416 68.868 -0.490 0.000 0.874 82 T HN 0.054 nan 8.240 nan 0.000 0.466 83 V N 1.832 121.671 119.914 -0.125 0.000 2.287 83 V HA -0.195 3.908 4.120 -0.028 0.000 0.248 83 V C 2.584 178.557 176.094 -0.202 0.000 1.053 83 V CA 1.454 63.674 62.300 -0.133 0.000 1.027 83 V CB -0.532 30.986 31.823 -0.508 0.000 0.646 83 V HN 0.433 nan 8.190 nan 0.000 0.447 84 M N -0.324 119.079 119.600 -0.329 0.000 2.175 84 M HA -0.148 4.316 4.480 -0.028 0.000 0.264 84 M C 2.157 178.379 176.300 -0.131 0.000 1.063 84 M CA 1.700 56.878 55.300 -0.202 0.000 1.119 84 M CB -1.223 31.270 32.600 -0.180 0.000 1.377 84 M HN 0.366 nan 8.290 nan 0.000 0.415 85 K N 0.430 120.732 120.400 -0.164 0.000 2.057 85 K HA -0.061 4.242 4.320 -0.028 0.000 0.206 85 K C 2.002 178.569 176.600 -0.055 0.000 1.050 85 K CA 1.466 57.659 56.287 -0.156 0.000 0.935 85 K CB -0.058 32.262 32.500 -0.300 0.000 0.715 85 K HN 0.188 nan 8.250 nan 0.000 0.439 86 A N 1.526 124.348 122.820 0.003 0.000 1.883 86 A HA -0.229 4.074 4.320 -0.028 0.000 0.217 86 A C 2.079 179.710 177.584 0.079 0.000 1.186 86 A CA 1.946 54.050 52.037 0.112 0.000 0.624 86 A CB -0.581 18.569 19.000 0.250 0.000 0.822 86 A HN 0.410 nan 8.150 nan 0.000 0.444 87 K N -0.442 119.977 120.400 0.031 0.000 2.032 87 K HA -0.122 4.181 4.320 -0.028 0.000 0.209 87 K C 2.181 178.797 176.600 0.027 0.000 1.048 87 K CA 1.294 57.594 56.287 0.023 0.000 0.927 87 K CB -0.342 32.155 32.500 -0.005 0.000 0.712 87 K HN 0.385 nan 8.250 nan 0.000 0.441 88 A N 0.507 123.328 122.820 0.000 0.000 1.902 88 A HA -0.121 4.182 4.320 -0.028 0.000 0.217 88 A C 2.240 179.840 177.584 0.026 0.000 1.181 88 A CA 1.691 53.721 52.037 -0.011 0.000 0.623 88 A CB -0.659 18.305 19.000 -0.060 0.000 0.818 88 A HN 0.180 nan 8.150 nan 0.000 0.443 89 V N 0.661 120.618 119.914 0.071 0.000 2.295 89 V HA -0.274 3.829 4.120 -0.028 0.000 0.246 89 V C 2.431 178.692 176.094 0.278 0.000 1.049 89 V CA 2.378 64.809 62.300 0.217 0.000 1.024 89 V CB -1.120 30.870 31.823 0.279 0.000 0.648 89 V HN 0.764 nan 8.190 nan 0.000 0.447 90 N N 0.450 119.254 118.700 0.175 0.000 2.069 90 N HA -0.200 4.523 4.740 -0.028 0.000 0.191 90 N C 1.500 177.086 175.510 0.127 0.000 1.031 90 N CA 1.935 55.070 53.050 0.142 0.000 0.852 90 N CB -0.220 38.327 38.487 0.099 0.000 1.018 90 N HN 0.443 nan 8.380 nan 0.000 0.423 91 D N -0.598 119.862 120.400 0.099 0.000 2.117 91 D HA -0.086 4.537 4.640 -0.028 0.000 0.198 91 D C 1.959 178.321 176.300 0.104 0.000 0.982 91 D CA 0.767 54.814 54.000 0.079 0.000 0.828 91 D CB -0.680 40.148 40.800 0.048 0.000 0.967 91 D HN 0.364 nan 8.370 nan 0.000 0.464 92 c N 0.956 119.635 118.600 0.132 0.000 2.440 92 c HA 0.032 4.585 4.570 -0.028 0.000 0.278 92 c C 2.877 177.153 174.090 0.309 0.000 1.295 92 c CA 0.613 57.045 56.329 0.173 0.000 1.738 92 c CB -0.925 41.619 42.510 0.057 0.000 1.987 92 c HN 0.357 nan 8.230 nan 0.000 0.492 93 A N 1.325 124.349 122.820 0.340 0.000 1.877 93 A HA -0.179 4.124 4.320 -0.028 0.000 0.216 93 A C 1.945 179.600 177.584 0.118 0.000 1.186 93 A CA 1.844 53.998 52.037 0.196 0.000 0.620 93 A CB -0.611 18.447 19.000 0.097 0.000 0.822 93 A HN 0.640 nan 8.150 nan 0.000 0.443 94 N N -0.448 118.316 118.700 0.107 0.000 2.166 94 N HA -0.193 4.530 4.740 -0.028 0.000 0.186 94 N C 1.903 177.459 175.510 0.076 0.000 1.019 94 N CA 1.577 54.672 53.050 0.074 0.000 0.856 94 N CB -0.415 38.110 38.487 0.063 0.000 0.993 94 N HN 0.780 nan 8.380 nan 0.000 0.426 95 Q N 0.729 120.587 119.800 0.097 0.000 2.084 95 Q HA -0.103 4.220 4.340 -0.028 0.000 0.202 95 Q C 1.835 177.903 176.000 0.113 0.000 0.978 95 Q CA 1.724 57.583 55.803 0.093 0.000 0.844 95 Q CB 0.241 29.036 28.738 0.096 0.000 0.898 95 Q HN 0.324 nan 8.270 nan 0.000 0.426 96 V N -2.002 118.007 119.914 0.158 0.000 3.471 96 V HA 0.172 4.275 4.120 -0.028 0.000 0.258 96 V C 0.422 176.615 176.094 0.166 0.000 1.192 96 V CA -0.209 62.224 62.300 0.221 0.000 1.116 96 V CB -0.238 31.761 31.823 0.294 0.000 0.792 96 V HN 0.129 nan 8.190 nan 0.000 0.459 97 N N 1.959 120.713 118.700 0.091 0.000 2.458 97 N HA 0.391 5.114 4.740 -0.028 0.000 0.258 97 N C 1.310 176.826 175.510 0.011 0.000 1.219 97 N CA 1.645 54.718 53.050 0.038 0.000 0.902 97 N CB 0.986 39.475 38.487 0.005 0.000 1.076 97 N HN 0.674 nan 8.380 nan 0.000 0.455 98 G N 0.659 109.452 108.800 -0.011 0.000 2.254 98 G HA2 -0.279 3.664 3.960 -0.028 0.000 0.225 98 G HA3 -0.279 3.664 3.960 -0.028 0.000 0.225 98 G C 0.732 175.571 174.900 -0.102 0.000 1.003 98 G CA 0.473 45.547 45.100 -0.044 0.000 0.622 98 G HN 0.768 nan 8.290 nan 0.000 0.507 99 A N -0.854 121.866 122.820 -0.168 0.000 2.220 99 A HA 0.665 4.968 4.320 -0.028 0.000 0.211 99 A C 0.492 177.608 177.584 -0.780 0.000 1.176 99 A CA 0.917 52.668 52.037 -0.476 0.000 0.834 99 A CB 0.176 18.809 19.000 -0.611 0.000 0.868 99 A HN 0.841 nan 8.150 nan 0.000 0.488 100 Y N -1.057 119.241 120.300 -0.002 0.000 2.541 100 Y HA 0.322 4.857 4.550 -0.026 0.000 0.350 100 Y C -2.088 173.805 175.900 -0.012 0.000 1.075 100 Y CA -1.732 56.367 58.100 -0.002 0.000 1.302 100 Y CB 1.206 39.670 38.460 0.007 0.000 1.094 100 Y HN 0.096 nan 8.280 nan 0.000 0.579 101 P HA -0.184 nan 4.420 nan 0.000 0.217 101 P C 0.227 177.557 177.300 0.052 0.000 1.148 101 P CA 1.379 64.504 63.100 0.042 0.000 0.828 101 P CB 0.367 32.079 31.700 0.020 0.000 0.783 102 D N -0.377 120.070 120.400 0.078 0.000 2.308 102 D HA 0.002 4.625 4.640 -0.028 0.000 0.251 102 D C 1.205 177.533 176.300 0.047 0.000 1.127 102 D CA -0.268 53.764 54.000 0.053 0.000 0.876 102 D CB 1.032 41.865 40.800 0.055 0.000 1.176 102 D HN 0.074 nan 8.370 nan 0.000 0.446 103 R N 2.331 122.842 120.500 0.018 0.000 2.189 103 R HA -0.047 4.276 4.340 -0.028 0.000 0.218 103 R C 1.724 178.022 176.300 -0.003 0.000 1.074 103 R CA 0.776 56.877 56.100 0.001 0.000 0.991 103 R CB -0.658 29.632 30.300 -0.017 0.000 0.883 103 R HN 0.377 nan 8.270 nan 0.000 0.457 104 c N 1.545 120.145 118.600 -0.000 0.000 2.446 104 c HA -0.009 4.544 4.570 -0.028 0.000 0.277 104 c C 1.966 176.034 174.090 -0.037 0.000 1.275 104 c CA 0.532 56.856 56.329 -0.008 0.000 1.727 104 c CB -0.636 41.873 42.510 -0.002 0.000 2.010 104 c HN 0.507 nan 8.230 nan 0.000 0.486 105 D N 0.917 121.291 120.400 -0.043 0.000 2.117 105 D HA -0.102 4.521 4.640 -0.028 0.000 0.197 105 D C 1.955 178.080 176.300 -0.293 0.000 0.987 105 D CA 0.869 54.781 54.000 -0.147 0.000 0.829 105 D CB -0.583 40.191 40.800 -0.043 0.000 0.961 105 D HN 0.338 nan 8.370 nan 0.000 0.460 106 L N 0.764 121.926 121.223 -0.101 0.000 2.012 106 L HA -0.161 4.162 4.340 -0.028 0.000 0.210 106 L C 1.994 178.845 176.870 -0.030 0.000 1.073 106 L CA 1.349 56.161 54.840 -0.046 0.000 0.748 106 L CB -0.351 41.733 42.059 0.042 0.000 0.891 106 L HN -0.047 nan 8.230 nan 0.000 0.431 107 I N -0.390 120.178 120.570 -0.004 0.000 2.315 107 I HA -0.207 3.946 4.170 -0.028 0.000 0.248 107 I C 2.442 178.605 176.117 0.078 0.000 1.117 107 I CA 1.077 62.433 61.300 0.093 0.000 1.404 107 I CB -1.294 36.747 38.000 0.068 0.000 1.071 107 I HN 0.330 nan 8.210 nan 0.000 0.419 108 K N 1.874 122.254 120.400 -0.033 0.000 2.009 108 K HA -0.162 4.141 4.320 -0.028 0.000 0.210 108 K C 1.731 178.277 176.600 -0.090 0.000 1.049 108 K CA 1.743 57.988 56.287 -0.070 0.000 0.929 108 K CB -0.449 31.984 32.500 -0.113 0.000 0.714 108 K HN 0.282 nan 8.250 nan 0.000 0.440 109 N N -0.418 118.171 118.700 -0.184 0.000 2.244 109 N HA -0.134 4.589 4.740 -0.028 0.000 0.183 109 N C 1.715 177.232 175.510 0.011 0.000 1.016 109 N CA 1.161 54.120 53.050 -0.152 0.000 0.866 109 N CB -0.272 37.984 38.487 -0.385 0.000 0.980 109 N HN 0.212 nan 8.380 nan 0.000 0.430 110 F N 2.619 122.522 119.950 -0.078 0.000 2.102 110 F HA -0.199 4.306 4.527 -0.035 0.000 0.298 110 F C 2.642 178.428 175.800 -0.022 0.000 1.105 110 F CA 1.913 59.899 58.000 -0.023 0.000 1.239 110 F CB -0.834 38.161 39.000 -0.008 0.000 0.991 110 F HN 0.025 nan 8.300 nan 0.000 0.474 111 T N -2.549 111.911 114.554 -0.157 0.000 2.857 111 T HA -0.131 4.202 4.350 -0.028 0.000 0.266 111 T C 1.640 176.215 174.700 -0.208 0.000 1.048 111 T CA 1.264 63.206 62.100 -0.264 0.000 1.139 111 T CB -0.675 68.145 68.868 -0.081 0.000 0.874 111 T HN 0.206 nan 8.240 nan 0.000 0.455 112 D N 0.737 121.059 120.400 -0.130 0.000 2.123 112 D HA -0.083 4.540 4.640 -0.028 0.000 0.196 112 D C 2.341 178.571 176.300 -0.116 0.000 0.992 112 D CA 1.048 54.987 54.000 -0.102 0.000 0.833 112 D CB -0.951 39.808 40.800 -0.068 0.000 0.954 112 D HN 0.494 nan 8.370 nan 0.000 0.455 113 c N 0.343 118.867 118.600 -0.128 0.000 2.432 113 c HA -0.106 4.447 4.570 -0.028 0.000 0.277 113 c C 2.811 176.800 174.090 -0.168 0.000 1.249 113 c CA 0.620 56.881 56.329 -0.113 0.000 1.725 113 c CB -0.900 41.572 42.510 -0.064 0.000 2.028 113 c HN 0.119 nan 8.230 nan 0.000 0.477 114 V N 1.181 120.917 119.914 -0.296 0.000 2.358 114 V HA -0.158 3.945 4.120 -0.028 0.000 0.246 114 V C 2.731 178.704 176.094 -0.201 0.000 1.047 114 V CA 2.265 64.387 62.300 -0.297 0.000 1.035 114 V CB -0.932 30.603 31.823 -0.480 0.000 0.658 114 V HN 0.593 nan 8.190 nan 0.000 0.452 115 R N 0.901 121.290 120.500 -0.185 0.000 2.091 115 R HA -0.173 4.150 4.340 -0.028 0.000 0.238 115 R C 1.566 177.805 176.300 -0.101 0.000 1.136 115 R CA 2.042 58.062 56.100 -0.134 0.000 0.959 115 R CB -0.198 30.032 30.300 -0.116 0.000 0.856 115 R HN 0.519 nan 8.270 nan 0.000 0.437 116 N N 0.197 118.842 118.700 -0.092 0.000 2.370 116 N HA -0.012 4.711 4.740 -0.028 0.000 0.198 116 N C -0.107 175.368 175.510 -0.059 0.000 1.156 116 N CA 0.229 53.240 53.050 -0.065 0.000 0.839 116 N CB 0.760 39.216 38.487 -0.052 0.000 0.989 116 N HN 0.133 nan 8.380 nan 0.000 0.468 117 S N 0.000 115.656 115.700 -0.074 0.000 2.498 117 S HA 0.000 4.453 4.470 -0.028 0.000 0.327 117 S CA 0.000 58.163 58.200 -0.061 0.000 1.107 117 S CB 0.000 63.155 63.200 -0.075 0.000 0.593 117 S HN 0.000 nan 8.310 nan 0.000 0.517